From fc955e8a81a02be6776e0bf220bb8ec889bfc5a4 Mon Sep 17 00:00:00 2001 From: Edoardo Apra Date: Tue, 22 Sep 2015 19:41:03 +0000 Subject: [PATCH] bse refresh --- src/basis/libraries/6-311++gs | 620 +++++ src/basis/libraries/6-31gs | 436 +++- src/basis/libraries/aug-cc-pcvt+dz | 400 +-- src/basis/libraries/aug-pcsseg-0 | 1176 +++++++++ src/basis/libraries/aug-pcsseg-1 | 1558 ++++++++++++ src/basis/libraries/aug-pcsseg-2 | 2116 ++++++++++++++++ src/basis/libraries/aug-pcsseg-3 | 2924 ++++++++++++++++++++++ src/basis/libraries/aug-pcsseg-4 | 3718 ++++++++++++++++++++++++++++ src/basis/libraries/cc-pvt+dz-dk | 345 +-- src/basis/libraries/pcsseg-0 | 1000 ++++++++ src/basis/libraries/pcsseg-1 | 1334 ++++++++++ src/basis/libraries/pcsseg-2 | 1824 ++++++++++++++ src/basis/libraries/pcsseg-3 | 2560 +++++++++++++++++++ src/basis/libraries/pcsseg-4 | 3282 ++++++++++++++++++++++++ 14 files changed, 22841 insertions(+), 452 deletions(-) create mode 100644 src/basis/libraries/6-311++gs create mode 100644 src/basis/libraries/aug-pcsseg-0 create mode 100644 src/basis/libraries/aug-pcsseg-1 create mode 100644 src/basis/libraries/aug-pcsseg-2 create mode 100644 src/basis/libraries/aug-pcsseg-3 create mode 100644 src/basis/libraries/aug-pcsseg-4 create mode 100644 src/basis/libraries/pcsseg-0 create mode 100644 src/basis/libraries/pcsseg-1 create mode 100644 src/basis/libraries/pcsseg-2 create mode 100644 src/basis/libraries/pcsseg-3 create mode 100644 src/basis/libraries/pcsseg-4 diff --git a/src/basis/libraries/6-311++gs b/src/basis/libraries/6-311++gs new file mode 100644 index 0000000000..4a265e55e9 --- /dev/null +++ b/src/basis/libraries/6-311++gs @@ -0,0 +1,620 @@ +# 6-311++G* EMSL Basis Set Exchange Library 9/22/15 11:34 AM +# Elements References +# -------- ---------- +# H Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca: . +# 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). +# 6-311G* Polarization Functions +# ------------------------------- +# Elements Reference +# H - He: (1p) R. Krishnan, J.S. Binkley, R. Seeger and J.A. Pople, J. Chem. +# Li - Ne: (1d) Phys. 72, 650 (1980). +# Note: This basis uses 5-component d functions. +# This collection of polarization functions was chosen to give the lowest +# possible energy for the atomic ground states in frozen core UMP2 +# calculations. For Be all exponents were optimized for the 1s2 2s1 2p1 +# excited 2-P state. +# Diffuse functions: +# H, Li-Cl: T. Clark, J. Chandrasekhar, G.W. Spitznagel, P.V.R. Schleyer, +# J. Comp. Chem. 4, 294 (1983). +# + + + +basis "H_6-311++G*" SPHERICAL +H S + 33.8650000 0.0254938 + 5.0947900 0.1903730 + 1.1587900 0.8521610 +H S + 0.3258400 1.0000000 +H S + 0.1027410 1.0000000 +H S + 0.0360000 1.0000000 +end +basis "Li_6-311++G*" SPHERICAL +Li S + 900.4600000 0.00228704 + 134.4330000 0.0176350 + 30.4365000 0.0873434 + 8.6263900 0.2809770 + 2.4833200 0.6587410 + 0.3031790 0.1187120 +Li SP + 4.8689000 0.0933293 0.0327661 + 0.8569240 0.9430450 0.1597920 + 0.2432270 -0.00279827 0.8856670 +Li SP + 0.0635070 1.0000000 1.0000000 +Li SP + 0.0243683 1.0000000 1.0000000 +Li SP + 0.0074000 1.0000000 1.0000000 +Li D + 0.2000000 1.0000000 +end +basis "Be_6-311++G*" SPHERICAL +Be S + 1682.8000000 0.00228574 + 251.7150000 0.0175938 + 57.4116000 0.0863315 + 16.5171000 0.2818350 + 4.8536400 0.6405940 + 0.6268630 0.1444670 +Be SP + 8.3093800 0.1086210 0.0361344 + 1.7407500 0.9273010 0.2169580 + 0.4858160 -0.00297169 0.8418390 +Be SP + 0.1636130 1.0000000 1.0000000 +Be SP + 0.0567285 1.0000000 1.0000000 +Be SP + 0.0207000 1.0000000 1.0000000 +Be D + 0.2550000 1.0000000 +end +basis "B_6-311++G*" SPHERICAL +B S + 2858.8900000 0.00215375 + 428.1400000 0.0165823 + 97.5282000 0.0821870 + 27.9693000 0.2766180 + 8.2157700 0.6293160 + 1.1127800 0.1737700 +B SP + 13.2415000 0.1174430 0.0418100 + 3.0016600 0.9180020 0.2365750 + 0.9128560 -0.00265105 0.8162140 +B SP + 0.3154540 1.0000000 1.0000000 +B SP + 0.0988563 1.0000000 1.0000000 +B SP + 0.0315000 1.0000000 1.0000000 +B D + 0.4010000 1.0000000 +end +basis "C_6-311++G*" SPHERICAL +C S + 4563.2400000 0.00196665 + 682.0240000 0.0152306 + 154.9730000 0.0761269 + 44.4553000 0.2608010 + 13.0290000 0.6164620 + 1.8277300 0.2210060 +C SP + 20.9642000 0.1146600 0.0402487 + 4.8033100 0.9199990 0.2375940 + 1.4593300 -0.00303068 0.8158540 +C SP + 0.4834560 1.0000000 1.0000000 +C SP + 0.1455850 1.0000000 1.0000000 +C SP + 0.0438000 1.0000000 1.0000000 +C D + 0.6260000 1.0000000 +end +basis "N_6-311++G*" SPHERICAL +N S + 6293.4800000 0.00196979 + 949.0440000 0.0149613 + 218.7760000 0.0735006 + 63.6916000 0.2489370 + 18.8282000 0.6024600 + 2.7202300 0.2562020 +N SP + 30.6331000 0.1119060 0.0383119 + 7.0261400 0.9216660 0.2374030 + 2.1120500 -0.00256919 0.8175920 +N SP + 0.6840090 1.0000000 1.0000000 +N SP + 0.2008780 1.0000000 1.0000000 +N SP + 0.0639000 1.0000000 1.0000000 +N D + 0.9130000 1.0000000 +end +basis "O_6-311++G*" SPHERICAL +O S + 8588.5000000 0.00189515 + 1297.2300000 0.0143859 + 299.2960000 0.0707320 + 87.3771000 0.2400010 + 25.6789000 0.5947970 + 3.7400400 0.2808020 +O SP + 42.1175000 0.1138890 0.0365114 + 9.6283700 0.9208110 0.2371530 + 2.8533200 -0.00327447 0.8197020 +O SP + 0.9056610 1.0000000 1.0000000 +O SP + 0.2556110 1.0000000 1.0000000 +O SP + 0.0845000 1.0000000 1.0000000 +O D + 1.2920000 1.0000000 +end +basis "F_6-311++G*" SPHERICAL +F S + 11427.1000000 0.00180093 + 1722.3500000 0.0137419 + 395.7460000 0.0681334 + 115.1390000 0.2333250 + 33.6026000 0.5890860 + 4.9190100 0.2995050 +F SP + 55.4441000 0.1145360 0.0354609 + 12.6323000 0.9205120 0.2374510 + 3.7175600 -0.00337804 0.8204580 +F SP + 1.1654500 1.0000000 1.0000000 +F SP + 0.3218920 1.0000000 1.0000000 +F SP + 0.1076000 1.0000000 1.0000000 +F D + 1.7500000 1.0000000 +end +basis "Ne_6-311++G*" SPHERICAL +Ne S + 13995.7000000 0.00183276 + 2117.1000000 0.0138827 + 490.4250000 0.0680687 + 143.8330000 0.2313280 + 41.9265000 0.5858900 + 6.1568400 0.3058830 +Ne SP + 69.1211000 0.1191490 0.0356574 + 15.8350000 0.9173750 0.2394770 + 4.6732600 -0.00405839 0.8184610 +Ne SP + 1.4575600 1.0000000 1.0000000 +Ne SP + 0.3970570 1.0000000 1.0000000 +Ne SP + 0.1300000 1.0000000 1.0000000 +Ne D + 2.3040000 1.0000000 +end +basis "Na_6-311++G*" SPHERICAL +Na S + 36166.4000000 0.0010320 + 5372.5800000 0.0080710 + 1213.2100000 0.0421290 + 339.6230000 0.1697890 + 109.5530000 0.5146210 + 38.7773000 0.3798170 +Na S + 38.7773000 0.3747620 + 14.5759000 0.5757690 + 5.2699300 0.1129330 +Na S + 1.8277700 1.0000000 +Na S + 0.6199480 1.0000000 +Na S + 0.0572400 1.0000000 +Na S + 0.0240480 1.0000000 +Na P + 144.6450000 0.0114850 + 33.9074000 0.0823830 + 10.6285000 0.3196580 + 3.8238900 0.7012950 +Na P + 1.4442900 0.6385060 + 0.5526210 0.4253650 +Na P + 0.1887200 1.0000000 +Na P + 0.0465010 1.0000000 +Na P + 0.0162850 1.0000000 +Na SP + 0.0076000 1.0000000 1.0000000 +Na D + 0.1750000 1.0000000 +end +basis "Mg_6-311++G*" SPHERICAL +Mg S + 43866.5000000 0.0009180 + 6605.3700000 0.0070470 + 1513.2600000 0.0359410 + 432.3170000 0.1414610 + 142.1490000 0.4267640 + 51.3983000 0.4979750 +Mg S + 51.3983000 0.2513550 + 19.9196000 0.6186710 + 8.0247400 0.1884170 +Mg S + 2.5081700 1.0000000 +Mg S + 0.8715310 1.0000000 +Mg S + 0.1081880 1.0000000 +Mg S + 0.0401300 1.0000000 +Mg P + 193.8540000 0.0101880 + 45.4420000 0.0753600 + 14.1864000 0.3074190 + 5.0575100 0.7175750 +Mg P + 1.8886100 0.6673390 + 0.7226520 0.3946490 +Mg P + 0.2364170 1.0000000 +Mg P + 0.0933580 1.0000000 +Mg P + 0.0348090 1.0000000 +Mg SP + 0.0146000 1.0000000 1.0000000 +Mg D + 0.1750000 1.0000000 +end +basis "Al_6-311++G*" SPHERICAL +Al S + 54866.4890000 0.0008390 + 8211.7665000 0.0065270 + 1866.1761000 0.0336660 + 531.1293400 0.1329020 + 175.1179700 0.4012660 + 64.0055000 0.5313380 +Al S + 64.0055000 0.2023050 + 25.2925070 0.6247900 + 10.5349100 0.2274390 +Al S + 3.2067110 1.0000000 +Al S + 1.1525550 1.0000000 +Al S + 0.1766780 1.0000000 +Al S + 0.0652370 1.0000000 +Al P + 259.2836200 0.0094480 + 61.0768700 0.0709740 + 19.3032370 0.2956360 + 7.0108820 0.7282190 +Al P + 2.6738650 0.6444670 + 1.0365960 0.4174130 +Al P + 0.3168190 1.0000000 +Al P + 0.1142570 1.0000000 +Al P + 0.0413970 1.0000000 +Al SP + 0.0318000 1.0000000 1.0000000 +Al D + 0.3250000 1.0000000 +end +basis "Si_6-311++G*" SPHERICAL +Si S + 69379.2300000 0.0007570 + 10354.9400000 0.0059320 + 2333.8796000 0.0310880 + 657.1429500 0.1249670 + 214.3011300 0.3868970 + 77.6291680 0.5548880 +Si S + 77.6291680 0.1778810 + 30.6308070 0.6277650 + 12.8012950 0.2476230 +Si S + 3.9268660 1.0000000 +Si S + 1.4523430 1.0000000 +Si S + 0.2562340 1.0000000 +Si S + 0.0942790 1.0000000 +Si P + 335.4831900 0.0088660 + 78.9003660 0.0682990 + 24.9881500 0.2909580 + 9.2197110 0.7321170 +Si P + 3.6211400 0.6198790 + 1.4513100 0.4391480 +Si P + 0.5049770 1.0000000 +Si P + 0.1863170 1.0000000 +Si P + 0.0654320 1.0000000 +Si SP + 0.0331000 1.0000000 1.0000000 +Si D + 0.4500000 1.0000000 +end +basis "P_6-311++G*" SPHERICAL +P S + 77492.4000000 0.0007810 + 11605.8000000 0.0060680 + 2645.9600000 0.0311600 + 754.9760000 0.1234310 + 248.7550000 0.3782090 + 91.1565000 0.5632620 +P S + 91.1565000 0.1602550 + 36.2257000 0.6276470 + 15.2113000 0.2638490 +P S + 4.7941700 1.0000000 +P S + 1.8079300 1.0000000 +P S + 0.3568160 1.0000000 +P S + 0.1147830 1.0000000 +P P + 384.8430000 0.0092060 + 90.5521000 0.0698740 + 29.1339000 0.2924700 + 10.8862000 0.7281030 +P P + 4.3525900 0.6283490 + 1.7770600 0.4280440 +P P + 0.6970050 1.0000000 +P P + 0.2535320 1.0000000 +P P + 0.0684930 1.0000000 +P SP + 0.0348000 1.0000000 1.0000000 +P D + 0.5500000 1.0000000 +end +basis "S_6-311++G*" SPHERICAL +S S + 93413.4000000 0.0007430 + 13961.7000000 0.0057930 + 3169.9100000 0.0299540 + 902.4560000 0.1190280 + 297.1580000 0.3684320 + 108.7020000 0.5772990 +S S + 108.7020000 0.1431860 + 43.1553000 0.6244650 + 18.1079000 0.2833660 +S S + 5.5600900 1.0000000 +S S + 2.1318300 1.0000000 +S S + 0.4204030 1.0000000 +S S + 0.1360450 1.0000000 +S P + 495.0400000 0.0083090 + 117.2210000 0.0640240 + 37.7749000 0.2776140 + 14.0584000 0.7450760 +S P + 5.5657400 0.6137120 + 2.2629700 0.4438180 +S P + 0.8079940 1.0000000 +S P + 0.2774600 1.0000000 +S P + 0.0771410 1.0000000 +S SP + 0.0405000 1.0000000 1.0000000 +S D + 0.6500000 1.0000000 +end +basis "Cl_6-311++G*" SPHERICAL +Cl S + 105819.0000000 0.0007380 + 15872.0000000 0.0057180 + 3619.6500000 0.0294950 + 1030.8000000 0.1172860 + 339.9080000 0.3629490 + 124.5380000 0.5841490 +Cl S + 124.5380000 0.1341770 + 49.5135000 0.6242500 + 20.8056000 0.2917560 +Cl S + 6.5834600 1.0000000 +Cl S + 2.5646800 1.0000000 +Cl S + 0.5597630 1.0000000 +Cl S + 0.1832730 1.0000000 +Cl P + 589.7760000 0.0023910 + 139.8490000 0.0185040 + 45.1413000 0.0813770 + 16.8733000 0.2215520 + 6.7411000 0.7725690 +Cl P + 6.7411000 -1.5722440 + 2.7715200 0.9923890 +Cl P + 1.0238700 1.0000000 +Cl P + 0.3813680 1.0000000 +Cl P + 0.1094370 1.0000000 +Cl SP + 0.0483000 1.0000000 1.0000000 +Cl D + 0.7500000 1.0000000 +end +basis "Ar_6-311++G*" SPHERICAL +Ar S + 118022.3800000 0.0007470 + 17683.5410000 0.0057900 + 4027.7657000 0.0299190 + 1145.3977000 0.1192060 + 377.1637500 0.3690280 + 138.1596900 0.5764590 +Ar S + 138.1596900 0.1439270 + 54.9891170 0.6229380 + 23.1706670 0.2839640 +Ar S + 7.3778600 1.0000000 +Ar S + 2.9236880 1.0000000 +Ar S + 0.6504050 1.0000000 +Ar S + 0.2328250 1.0000000 +Ar P + 663.0620100 0.0030820 + 157.0928100 0.0241650 + 50.2311000 0.1082230 + 18.6353450 0.2941920 + 7.4465370 0.6878620 +Ar P + 7.4465370 -0.1214482 + 3.0956980 0.1632370 +Ar P + 1.1064630 1.0000000 +Ar P + 0.4156010 1.0000000 +Ar P + 0.1454490 1.0000000 +Ar SP + 0.0600000 1.0000000 1.0000000 +Ar D + 0.8500000 1.0000000 +end +basis "K_6-311++G*" SPHERICAL +K S + 182594.0000000 0.000227747 + 27369.0000000 0.00176640 + 6229.1700000 0.00919497 + 1764.5800000 0.03745510 + 577.0510000 0.12204500 + 210.2490000 0.29899000 +K S + 82.6178000 0.4051470 + 33.2332000 0.2925320 +K S + 8.1064900 1.0000000 +K S + 3.3340300 1.0000000 +K S + 0.8455440 1.0000000 +K S + 0.3282160 1.0000000 +K S + 0.0364035 1.0000000 +K S + 0.0176463 1.0000000 +K P + 891.0540000 0.00218429 + 211.0160000 0.0175891 + 67.6714000 0.0817775 +K P + 25.2715000 0.2456560 + 10.1390000 0.4339840 + 4.2018600 0.3623770 +K P + 1.6250700 1.0000000 +K P + 0.6437700 1.0000000 +K P + 0.2461300 1.0000000 +K P + 0.0454400 1.0000000 +K P + 0.0161600 1.0000000 +K SP + 0.0047000 1.0000000 1.0000000 +K D + 13.3700000 0.0316016 + 3.4210000 0.1568790 + 1.0630000 0.3905820 +K D + 0.2290000 1.0000000 +end +basis "Ca_6-311++G*" SPHERICAL +Ca S + 202699.0000000 0.000222964 + 30382.5000000 0.00172932 + 6915.0800000 0.00900226 + 1959.0200000 0.0366699 + 640.9360000 0.1194100 + 233.9770000 0.2918250 +Ca S + 92.2892000 0.4044150 + 37.2545000 0.2963130 +Ca S + 9.1319800 1.0000000 +Ca S + 3.8177900 1.0000000 +Ca S + 1.0493500 1.0000000 +Ca S + 0.4286600 1.0000000 +Ca S + 0.0628226 1.0000000 +Ca S + 0.0260162 1.0000000 +Ca P + 1019.7600000 0.00205986 + 241.5960000 0.01665010 + 77.6370000 0.07776460 +Ca P + 29.1154000 0.2418060 + 11.7626000 0.4325780 + 4.9228900 0.3673250 +Ca P + 1.9064500 1.0000000 +Ca P + 0.7369000 1.0000000 +Ca P + 0.2764200 1.0000000 +Ca P + 0.0602700 1.0000000 +Ca P + 0.0179100 1.0000000 +Ca SP + 0.0071000 1.0000000 1.0000000 +Ca D + 15.0800000 0.0368947 + 3.9260000 0.1778200 + 1.2330000 0.4255130 +Ca D + 0.2600000 1.0000000 +end diff --git a/src/basis/libraries/6-31gs b/src/basis/libraries/6-31gs index 803ef77580..6460afc648 100644 --- a/src/basis/libraries/6-31gs +++ b/src/basis/libraries/6-31gs @@ -1,47 +1,90 @@ -# 6-31G* EMSL Basis Set Exchange Library 2/17/10 4:57 PM +# 6-31G* EMSL Basis Set Exchange Library 9/22/15 11:32 AM # Elements References # -------- ---------- -# H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56, -# Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A. -# Pople, J. Chem. Phys. 62, 2921 (1975). -# Na - Ar: M.M. Francl, W.J. Petro, W.J. Hehre, J.S. Binkley, M.S. Gordon, -# D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982) -# K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys. -# 109, 1223 (1998) -# Note: He and Ne are unpublished basis sets taken from the Gaussian -# program +# H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn: . +# 6-31G* Split Valence + Polarization Basis +# ----------------------------------------- +# Elements Contraction References +# H - He: (4s) -> [2s] P.C. Hariharan and J.A. Pople, Theoret. +# Li - Ne: (10s,4p,1d) -> [3s,2p,1d] Chimica Acta 28, 213 (1973). +# Na - Ar: (16s,10p,1d) -> [4s,3p,1d] M.M. Francl, W.J. Petro, W.J. Hehre, +# J.S. Binkley, M.S. Gordon, D.J. DeFrees +# and J.A. +# Pople, J. Chem. Phys. 77, 3654 (1982). +# K - Ca: (22s,16p,1d) -> [5s,4p,1d] V. Rassolov, J.A. Pople, M. Ratner +# Sc - Zn: (22s,16p,4d,1f)-> [5s,4p,2d,1f] and T.L. Windus, J. Chem. Phys. +# 109, 1223 (1998). +# Ga - Kr: (22s,16p,5d) -> [5s,4p,3d] V. Rassolov, J.A. Pople, M. Ratner, +# P.C. Redfern, L.A. Curtiss, +# J. Comp. Chem. 22, 976 (2001), +# DOI: 10.1002/jcc.1058 +# Note: He and Ne are unpublished basis sets +# taken from the Gaussian program. +# Note: This basis set uses 6-component d functions. +# 6-31G* Atomic Energies +# ROHF +# State UHF (noneq) ROHF (noneq) ROHF(equiv) HF Limit (equiv) +# ----- ---------- ----------- ----------- --------- +# H 2-S -0.498233 -0.498233 -0.498233 -0.50000 +# He 1-S -2.855160 -2.855160 -2.855160 -2.86168 +# Li 2-S -7.431372 -7.431372 -7.431372 -7.43273 +# Be 1-S -14.566944 -14.57302 +# B 2-P -24.52906 +# C 3-P -37.680860 -37.677126 -37.68862 +# N 4-S -54.40094 +# O 3-P -74.783933 -74.778966 -74.80940 +# F 2-P -99.364956 -99.40935 +# Ne 1-S -128.474407 -128.474407 -128.474407 -128.54710 +# Na 2-S -161.85891 +# Mg 1-S -199.595611 -199.595611 -199.61463 +# Al 2-P -241.856975 -241.854779 -241.87671 +# Si 3-P -288.831785 -288.829149 -288.85436 +# P 4-S -340.690204 -340.689985 -340.71878 +# S 3-P -397.475957 -397.472327 -397.50490 +# Cl 2-P -459.442939 -459.442771 -459.48207 +# Ar 1-S -526.773744 -526.773744 -526.81751 +# MP2(noneq) MP2(noneq) MP4(noneq) QCISD(noneq) QCISD(T)(noneq) +# State No core Froz. core Froz. core Froz. core Froz. core +# ----- ---------- ---------- ---------- -------------- -------------- +# H 2-S -0.498233 -0.498233 -0.498233 -0.498233 -0.498233 +# He 1-S +# Li 2-S -7.431858 -7.431372 -7.431372 -7.431372 -7.431372 +# Be 1-S -14.593260 -14.608875 +# B 2-P +# C 3-P -37.732974 +# N 4-S +# O 3-P -74.880036 +# F 2-P -99.487271 -99.498652 +# Ne 1-S -128.624722 +# S 3-P -397.553377 -397.571468 +# Cl 2-P +# Ar 1-S -526.919990 -526.911053 -526.924438 +# UCCSD(noneq) UCCSD(T)(noneq) +# State No core Froz. core +# ----- -------------- -------------- +# H 2-S -0.498233 -0.498233 +# Ne 1-S -128.626735 -128.628553 # -# Elements References -# -------- ---------- -# Li - Ne: P.C. Hariharan and J.A. Pople, Theoret. Chimica Acta 28, 213 (1973). -# Na - Ar: M.M. Francl, W.J. Petro, W.J. Hehre, J.S. Binkley, M.S. Gordon, D.J. -# DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982). -# K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys. -# 109, 1223 (1998) -# -# Note: He and Ne are unpublished basis sets taken from Gaussian. -# - -basis "H_6-31G*" CARTESIAN - H S - 18.731137000 0.03349460 - 2.825393700 0.23472695 - 0.640121700 0.81375733 - H S - 0.161277800 1.00000000 +basis "H_6-31G*" SPHERICAL +H S + 18.7311370 0.03349460 + 2.8253937 0.23472695 + 0.6401217 0.81375733 +H S + 0.1612778 1.0000000 end -basis "He_6-31G*" CARTESIAN - He S - 38.421634000 0.02376600 - 5.778030000 0.15467900 - 1.241774000 0.46963000 - He S - 0.297964000 1.00000000 +basis "He_6-31G*" SPHERICAL +He S + 38.4216340 0.0237660 + 5.7780300 0.1546790 + 1.2417740 0.4696300 +He S + 0.2979640 1.0000000 end -basis "Li_6-31G*" CARTESIAN +basis "Li_6-31G*" SPHERICAL Li S 642.4189200 0.0021426 96.7985150 0.0162089 @@ -58,7 +101,7 @@ Li SP Li D 0.2000000 1.0000000 end -basis "Be_6-31G*" CARTESIAN +basis "Be_6-31G*" SPHERICAL Be S 1264.5857000 0.0019448 189.9368100 0.0148351 @@ -75,7 +118,7 @@ Be SP Be D 0.4000000 1.0000000 end -basis "B_6-31G*" CARTESIAN +basis "B_6-31G*" SPHERICAL B S 2068.8823000 0.0018663 310.6495700 0.0142515 @@ -92,7 +135,7 @@ B SP B D 0.6000000 1.0000000 end -basis "C_6-31G*" CARTESIAN +basis "C_6-31G*" SPHERICAL C S 3047.5249000 0.0018347 457.3695100 0.0140373 @@ -109,7 +152,7 @@ C SP C D 0.8000000 1.0000000 end -basis "N_6-31G*" CARTESIAN +basis "N_6-31G*" SPHERICAL N S 4173.5110000 0.0018348 627.4579000 0.0139950 @@ -126,7 +169,7 @@ N SP N D 0.8000000 1.0000000 end -basis "O_6-31G*" CARTESIAN +basis "O_6-31G*" SPHERICAL O S 5484.6717000 0.0018311 825.2349500 0.0139501 @@ -143,7 +186,7 @@ O SP O D 0.8000000 1.0000000 end -basis "F_6-31G*" CARTESIAN +basis "F_6-31G*" SPHERICAL F S 7001.7130900 0.0018196169 1051.3660900 0.0139160796 @@ -160,7 +203,7 @@ F SP F D 0.8000000 1.0000000 end -basis "Ne_6-31G*" CARTESIAN +basis "Ne_6-31G*" SPHERICAL Ne S 8425.8515300 0.0018843481 1268.5194000 0.0143368994 @@ -177,7 +220,7 @@ Ne SP Ne D 0.8000000 1.0000000 end -basis "Na_6-31G*" CARTESIAN +basis "Na_6-31G*" SPHERICAL Na S 9993.2000000 0.0019377 1499.8900000 0.0148070 @@ -201,7 +244,7 @@ Na SP Na D 0.1750000 1.0000000 end -basis "Mg_6-31G*" CARTESIAN +basis "Mg_6-31G*" SPHERICAL Mg S 11722.8000000 0.0019778 1759.9300000 0.0151140 @@ -225,7 +268,7 @@ Mg SP Mg D 0.1750000 1.0000000 end -basis "Al_6-31G*" CARTESIAN +basis "Al_6-31G*" SPHERICAL Al S 13983.1000000 0.00194267 2098.7500000 0.0148599 @@ -249,7 +292,7 @@ Al SP Al D 0.3250000 1.0000000 end -basis "Si_6-31G*" CARTESIAN +basis "Si_6-31G*" SPHERICAL Si S 16115.9000000 0.00195948 2425.5800000 0.01492880 @@ -273,7 +316,7 @@ Si SP Si D 0.4500000 1.0000000 end -basis "P_6-31G*" CARTESIAN +basis "P_6-31G*" SPHERICAL P S 19413.3000000 0.0018516 2909.4200000 0.0142062 @@ -297,7 +340,7 @@ P SP P D 0.5500000 1.0000000 end -basis "S_6-31G*" CARTESIAN +basis "S_6-31G*" SPHERICAL S S 21917.1000000 0.0018690 3301.4900000 0.0142300 @@ -321,7 +364,7 @@ S SP S D 0.6500000 1.0000000 end -basis "Cl_6-31G*" CARTESIAN +basis "Cl_6-31G*" SPHERICAL Cl S 25180.1000000 0.0018330 3780.3500000 0.0140340 @@ -345,7 +388,7 @@ Cl SP Cl D 0.7500000 1.0000000 end -basis "Ar_6-31G*" CARTESIAN +basis "Ar_6-31G*" SPHERICAL Ar S 28348.3000000 0.00182526 4257.6200000 0.01396860 @@ -369,7 +412,7 @@ Ar SP Ar D 0.8500000 1.0000000 end -basis "K_6-31G*" CARTESIAN +basis "K_6-31G*" SPHERICAL K S 31594.4200000 1.828010E-03 4744.3300000 1.399403E-02 @@ -398,9 +441,9 @@ K SP K SP 0.0165210 1.000000E+00 1.00000000 K D - 0.2000000 1.000000E+00 + 0.2000000 1.0000000 end -basis "Ca_6-31G*" CARTESIAN +basis "Ca_6-31G*" SPHERICAL Ca S 35264.8600000 1.813501E-03 5295.5030000 1.388493E-02 @@ -429,9 +472,9 @@ Ca SP Ca SP 0.0260100 1.000000E+00 1.00000000 Ca D - 0.2000000 1.000000E+00 + 0.2000000 1.0000000 end -basis "Sc_6-31G*" CARTESIAN +basis "Sc_6-31G*" SPHERICAL Sc S 39088.9800000 1.803263E-03 5869.7920000 1.380769E-02 @@ -464,11 +507,11 @@ Sc D 2.8210430 3.795635E-01 0.8196200 7.180393E-01 Sc D - 0.2214680 1.000000E+00 + 0.2214680 1.0000000 Sc F - 0.8000000 1.000000E+00 + 0.8000000 1.0000000 end -basis "Ti_6-31G*" CARTESIAN +basis "Ti_6-31G*" SPHERICAL Ti S 43152.9500000 1.791872E-03 6479.5710000 1.372392E-02 @@ -501,11 +544,11 @@ Ti D 3.5131540 3.784671E-01 1.0404340 7.161239E-01 Ti D - 0.2869620 1.000000E+00 + 0.2869620 1.0000000 Ti F - 0.8000000 1.000000E+00 + 0.8000000 1.0000000 end -basis "V_6-31G*" CARTESIAN +basis "V_6-31G*" SPHERICAL V S 47354.3300000 1.784513E-03 7110.7870000 1.366754E-02 @@ -538,11 +581,11 @@ V D 4.1600630 3.802996E-01 1.2432650 7.127659E-01 V D - 0.3442770 1.000000E+00 + 0.3442770 1.0000000 V F - 0.8000000 1.000000E+00 + 0.8000000 1.0000000 end -basis "Cr_6-31G*" CARTESIAN +basis "Cr_6-31G*" SPHERICAL Cr S 51789.8100000 1.776182E-03 7776.8490000 1.360476E-02 @@ -575,11 +618,11 @@ Cr D 4.8126610 3.826699E-01 1.4464470 7.093772E-01 Cr D - 0.4004130 1.000000E+00 + 0.4004130 1.0000000 Cr F - 0.8000000 1.000000E+00 + 0.8000000 1.0000000 end -basis "Mn_6-31G*" CARTESIAN +basis "Mn_6-31G*" SPHERICAL Mn S 56347.1400000 1.771580E-03 8460.9430000 1.357081E-02 @@ -612,11 +655,11 @@ Mn D 5.5104860 3.841883E-01 1.6650380 7.069071E-01 Mn D - 0.4617330 1.000000E+00 + 0.4617330 1.0000000 Mn F - 0.8000000 1.000000E+00 + 0.8000000 1.0000000 end -basis "Fe_6-31G*" CARTESIAN +basis "Fe_6-31G*" SPHERICAL Fe S 61132.6200000 1.766111E-03 9179.3420000 1.353038E-02 @@ -649,11 +692,11 @@ Fe D 6.1223680 3.896319E-01 1.8466010 7.014816E-01 Fe D - 0.5043610 1.000000E+00 + 0.5043610 1.0000000 Fe F - 0.8000000 1.000000E+00 + 0.8000000 1.0000000 end -basis "Co_6-31G*" CARTESIAN +basis "Co_6-31G*" SPHERICAL Co S 66148.9900000 1.759787E-03 9933.0770000 1.348162E-02 @@ -686,11 +729,11 @@ Co D 6.8009900 3.931703E-01 2.0516470 6.976844E-01 Co D - 0.5556710 1.000000E+00 + 0.5556710 1.0000000 Co F - 0.8000000 1.000000E+00 + 0.8000000 1.0000000 end -basis "Ni_6-31G*" CARTESIAN +basis "Ni_6-31G*" SPHERICAL Ni S 71396.3500000 1.753003E-03 10720.8400000 1.343122E-02 @@ -723,11 +766,11 @@ Ni D 7.5235840 3.958208E-01 2.2712280 6.947154E-01 Ni D - 0.6116030 1.000000E+00 + 0.6116030 1.0000000 Ni F - 0.8000000 1.000000E+00 + 0.8000000 1.0000000 end -basis "Cu_6-31G*" CARTESIAN +basis "Cu_6-31G*" SPHERICAL Cu S 76794.3800000 1.748161E-03 11530.7000000 1.339602E-02 @@ -760,11 +803,11 @@ Cu D 8.2649850 3.985021E-01 2.4953320 6.917897E-01 Cu D - 0.6676580 1.000000E+00 + 0.6676580 1.0000000 Cu F - 0.8000000 1.000000E+00 + 0.8000000 1.0000000 end -basis "Zn_6-31G*" CARTESIAN +basis "Zn_6-31G*" SPHERICAL Zn S 82400.9400000 1.743329E-03 12372.5500000 1.335966E-02 @@ -797,8 +840,229 @@ Zn D 9.0611060 4.002980E-01 2.7383830 6.896608E-01 Zn D - 0.7302940 1.000000E+00 + 0.7302940 1.0000000 Zn F - 0.8000000 1.000000E+00 + 0.8000000 1.0000000 +end +basis "Ga_6-31G*" SPHERICAL +Ga S + 88284.6100000 0.0017369210 + 13256.0600000 0.0133113600 + 3019.6490000 0.0657170900 + 851.4222000 0.2287932000 + 272.9997000 0.4781507000 + 93.4259300 0.3549154000 +Ga SP + 1877.6800000 0.0023167330 0.0038961020 + 447.4374000 0.0309057000 0.0306613600 + 145.1401000 0.1264173000 0.1344509000 + 54.8497700 -0.0142971400 0.3470761000 + 22.4435100 -0.6132855000 0.4635435000 + 9.2866220 -0.4703598000 0.2039435000 +Ga SP + 80.0568100 -0.0050563780 -0.0069478160 + 27.5785600 0.0611703700 -0.0293890200 + 11.7171700 0.2575692000 0.0537730700 + 5.0541130 -0.2150754000 0.3764511000 + 2.1725250 -0.7213703000 0.4923913000 + 0.9041840 -0.2785244000 0.2073613000 +Ga SP + 1.1124380 0.1970334000 -0.0091518670 + 0.3287220 -0.2497645000 0.3111786000 + 0.1305520 -0.8749447000 0.7436549000 +Ga SP + 0.0475890 1.0000000000 1.0000000000 +Ga D + 39.1140600 0.0879004300 + 10.6121800 0.3915600000 + 3.2730330 0.6956990000 +Ga D + 0.9156600 1.0000000 +Ga D + 0.2289000 1.0000000 +end +basis "Ge_6-31G*" SPHERICAL +Ge S + 94281.3200000 0.0017329930 + 14156.4200000 0.0132818100 + 3224.9350000 0.0655731900 + 909.4821000 0.2283712000 + 291.7149000 0.4778104000 + 99.8907400 0.3557135000 +Ge SP + 2016.6290000 0.0022991860 0.0038726050 + 480.6599000 0.0306882300 0.0305121800 + 156.0616000 0.1262906000 0.1338971000 + 59.0791400 -0.0110540500 0.3462496000 + 24.2234600 -0.6103659000 0.4635741000 + 10.0441800 -0.4755387000 0.2047879000 +Ge SP + 87.2811200 -0.0053308450 -0.0068939570 + 30.2823000 0.0587449500 -0.0295425200 + 12.8536700 0.2598349000 0.0504229100 + 5.5874370 -0.1926917000 0.3699366000 + 2.4384610 -0.7190570000 0.4933147000 + 1.0403240 -0.2995181000 0.2116445000 +Ge SP + 1.3449600 0.2338815000 -0.0197680400 + 0.4436620 -0.2189617000 0.3028906000 + 0.1760820 -0.9242006000 0.7562828000 +Ge SP + 0.0646650 1.0000000000 1.0000000000 +Ge D + 44.6310500 0.0843103600 + 12.2018400 0.3847726000 + 3.8234230 0.7003323000 +Ge D + 1.1088310 1.0000000 +Ge D + 0.2772000 1.0000000 +end +basis "As_6-31G*" SPHERICAL +As S + 100595.5000000 0.0017267500 + 15104.8200000 0.0132346200 + 3440.8840000 0.0653584800 + 970.3961000 0.2278042000 + 311.2852000 0.4774525000 + 106.6284000 0.3567619000 +As SP + 2166.6790000 0.0022717610 0.0038321560 + 516.5414000 0.0303347500 0.0302355800 + 167.8674000 0.1259057000 0.1328632000 + 63.6463800 -0.0066871720 0.3447648000 + 26.1367300 -0.6065306000 0.4640368000 + 10.8543900 -0.4823144000 0.2064824000 +As SP + 95.0698900 -0.0055874230 -0.0068165830 + 33.1808700 0.0563250600 -0.0297030300 + 14.0677300 0.2625835000 0.0470433500 + 6.1532880 -0.1718349000 0.3645042000 + 2.7217120 -0.7175645000 0.4945157000 + 1.1853340 -0.3184598000 0.2149830000 +As SP + 1.6153150 0.2645372000 -0.0257406100 + 0.5513300 -0.1952737000 0.3072764000 + 0.2227620 -0.9595400000 0.7537368000 +As SP + 0.0829230 1.0000000000 1.0000000000 +As D + 50.3022700 0.0814471100 + 13.8416600 0.3792908000 + 4.3934580 0.7040401000 +As D + 1.3107550 1.0000000 +As D + 0.3277000 1.0000000 +end +basis "Se_6-31G*" SPHERICAL +Se S + 107027.3000000 0.0017226460 + 16070.7600000 0.0132032400 + 3661.2260000 0.0652049400 + 1032.6730000 0.2273787000 + 331.3339000 0.4771451000 + 113.5470000 0.3575553000 +Se SP + 2313.5400000 0.0022619240 0.0038184090 + 551.6849000 0.0301949300 0.0301514500 + 179.4401000 0.1258828000 0.1325614000 + 68.1304400 -0.0043738090 0.3443419000 + 28.0306200 -0.6043277000 0.4639237000 + 11.6657200 -0.4861200000 0.2068198000 +Se SP + 101.5754000 -0.0057526180 -0.0069423890 + 35.6154500 0.0567560800 -0.0301444100 + 15.1313500 0.2651243000 0.0477641100 + 6.6469230 -0.1670582000 0.3663827000 + 2.9728050 -0.7188737000 0.4940086000 + 1.3167070 -0.3221907000 0.2100109000 +Se SP + 1.8469910 0.2823156000 -0.0265392000 + 0.6471590 -0.2129616000 0.3357291000 + 0.2579870 -0.9545384000 0.7301815000 +Se SP + 0.0941070 1.0000000000 1.0000000000 +Se D + 56.1854400 0.0790496300 + 15.5480800 0.3746449000 + 4.9893940 0.7071645000 +Se D + 1.5238440 1.0000000 +Se D + 0.3810000 1.0000000 +end +basis "Br_6-31G*" SPHERICAL +Br S + 113718.2000000 0.0017176960 + 17074.4400000 0.0131674400 + 3889.5760000 0.0650455300 + 1097.0960000 0.2269505000 + 352.0624000 0.4768357000 + 120.7002000 0.3583677000 +Br SP + 2471.1380000 0.0022436870 0.0037901820 + 589.3838000 0.0299485300 0.0299597900 + 191.8738000 0.1256009000 0.1318228000 + 72.9533900 -0.0009832786 0.3432708000 + 30.0583900 -0.6013141000 0.4642345000 + 12.5292700 -0.4913983000 0.2079387000 +Br SP + 109.6411000 -0.0059756830 -0.0069074830 + 38.5894800 0.0554212200 -0.0304143200 + 16.3781800 0.2681200000 0.0460272500 + 7.2218360 -0.1543606000 0.3650689000 + 3.2636970 -0.7206306000 0.4949232000 + 1.4654990 -0.3316437000 0.2090394000 +Br SP + 2.1036510 0.3029029000 -0.0282671400 + 0.7547050 -0.2152659000 0.3503065000 + 0.3005140 -0.9633941000 0.7182446000 +Br SP + 0.1090710 1.0000000000 1.0000000000 +Br D + 62.2551400 0.0770422900 + 17.3128400 0.3707384000 + 5.6079150 0.7097628000 +Br D + 1.7464860 1.0000000 +Br D + 0.4366000 1.0000000 +end +basis "Kr_6-31G*" SPHERICAL +Kr S + 120552.4000000 0.0017140500 + 18102.2500000 0.0131380500 + 4124.1260000 0.0649000600 + 1163.4720000 0.2265185000 + 373.4612000 0.4764961000 + 128.0897000 0.3591952000 +Kr SP + 2634.6810000 0.0022251110 0.0037619110 + 628.4533000 0.0297112200 0.0297753100 + 204.7081000 0.1253926000 0.1311878000 + 77.9082700 0.0019470580 0.3425019000 + 32.1381600 -0.5987388000 0.4644938000 + 13.4184500 -0.4958972000 0.2087284000 +Kr SP + 117.5107000 -0.0061576620 -0.0069228550 + 41.5255300 0.0546484100 -0.0306923900 + 17.6529000 0.2706994000 0.0448026000 + 7.8183130 -0.1426136000 0.3636775000 + 3.5717750 -0.7216781000 0.4952412000 + 1.6237500 -0.3412008000 0.2086340000 +Kr SP + 2.3745600 0.3251184000 -0.0300955400 + 0.8691930 -0.2141533000 0.3598893000 + 0.3474730 -0.9755083000 0.7103098000 +Kr SP + 0.1264790 1.0000000000 1.0000000000 +Kr D + 68.5388800 0.0753070500 + 19.1433300 0.3673551000 + 6.2512130 0.7120146000 +Kr D + 1.9792360 1.0000000 +Kr D + 0.4948000 1.0000000 end - diff --git a/src/basis/libraries/aug-cc-pcvt+dz b/src/basis/libraries/aug-cc-pcvt+dz index f095060bc6..d02e5853f8 100644 --- a/src/basis/libraries/aug-cc-pcvt+dz +++ b/src/basis/libraries/aug-cc-pcvt+dz @@ -1,310 +1,320 @@ +# aug-cc-pCV(T+d)Z EMSL Basis Set Exchange Library 9/22/15 11:34 AM +# Elements References +# -------- ---------- +# Al - Ar: D.E. Woon and T.H. Dunning, Jr., Gaussian basis sets for use in correlated molecular calculations. III. The atoms aluminum through argon, J. Chem. Phys. 98, 1358 (1993). +# Al - Cl: S. Yockel and A. K. Wilson, Core-valence correlation consistent basis sets for second-row atoms (Al-Ar) revisited, Theor. Chem. Acc. 120, 119 (2008). +# Al - Ar: K.A. Peterson and T.H. Dunning, Jr., Accurate correlation consistent basis sets for molecular core?valence correlation effects: The second row atoms Al?Ar, and the first row atoms B?Ne revisited, J. Chem. Phys. 117, 10548 (2002). +# + + + basis "Al_aug-cc-pCV(T+d)Z" SPHERICAL Al S - 205500.0000000 6.7883600E-05 -1.7637700E-05 4.0731500E-06 - 30780.0000000 5.2714900E-04 -1.3719500E-04 3.1656600E-05 - 7006.0000000 2.7620300E-03 -7.1891000E-04 1.6611600E-04 - 1985.0000000 1.1472800E-02 -3.0114600E-03 6.9499200E-04 - 649.1000000 3.9818800E-02 -1.0601400E-02 2.4551100E-03 - 235.0000000 1.1504000E-01 -3.2134500E-02 7.4459800E-03 - 91.6200000 2.6088700E-01 -8.0315600E-02 1.8825300E-02 - 37.6700000 3.9638600E-01 -1.5679400E-01 3.7277200E-02 - 15.9100000 2.8459700E-01 -1.6837600E-01 4.1949600E-02 - 5.8500000 4.4458300E-02 1.2687900E-01 -3.5437500E-02 - 2.5420000 -4.8983800E-03 5.6149400E-01 -1.7513200E-01 - 1.0570000 2.6125300E-03 4.3661300E-01 -2.7620300E-01 - 0.1455000 7.2206800E-04 -1.1456300E-02 6.5280900E-01 + 205500.0000000 6.7883600E-05 -1.7637700E-05 4.0731500E-06 + 30780.0000000 5.2714900E-04 -1.3719500E-04 3.1656600E-05 + 7006.0000000 2.7620300E-03 -7.1891000E-04 1.6611600E-04 + 1985.0000000 1.1472800E-02 -3.0114600E-03 6.9499200E-04 + 649.1000000 3.9818800E-02 -1.0601400E-02 2.4551100E-03 + 235.0000000 1.1504000E-01 -3.2134500E-02 7.4459800E-03 + 91.6200000 2.6088700E-01 -8.0315600E-02 1.8825300E-02 + 37.6700000 3.9638600E-01 -1.5679400E-01 3.7277200E-02 + 15.9100000 2.8459700E-01 -1.6837600E-01 4.1949600E-02 + 5.8500000 4.4458300E-02 1.2687900E-01 -3.5437500E-02 + 2.5420000 -4.8983800E-03 5.6149400E-01 -1.7513200E-01 + 1.0570000 2.6125300E-03 4.3661300E-01 -2.7620300E-01 + 0.1455000 7.2206800E-04 -1.1456300E-02 6.5280900E-01 Al S - 0.2931000 1.0000000E+00 + 0.2931000 1.0000000 Al S - 0.0565000 1.0000000E+00 + 0.0565000 1.0000000 Al S - 0.0221000 1.0000000E+00 + 0.0221000 1.0000000 Al S - 7.4880000 1.0000000E+00 + 7.4880000 1.0000000 Al S - 1.2720000 1.0000000E+00 + 1.2720000 1.0000000 Al P - 444.4000000 1.6278600E-03 -2.8634100E-04 - 105.1000000 1.3068700E-02 -2.4230800E-03 - 33.4700000 6.1234100E-02 -1.0865800E-02 - 12.3300000 1.8787000E-01 -3.6430700E-02 - 4.8690000 3.6045200E-01 -6.4107400E-02 - 1.9610000 4.0845400E-01 -9.7223900E-02 - 0.1888000 9.7651400E-03 5.0344800E-01 + 444.4000000 1.6278600E-03 -2.8634100E-04 + 105.1000000 1.3068700E-02 -2.4230800E-03 + 33.4700000 6.1234100E-02 -1.0865800E-02 + 12.3300000 1.8787000E-01 -3.6430700E-02 + 4.8690000 3.6045200E-01 -6.4107400E-02 + 1.9610000 4.0845400E-01 -9.7223900E-02 + 0.1888000 9.7651400E-03 5.0344800E-01 Al P - 0.7834000 1.0000000E+00 + 0.7834000 1.0000000 Al P - 0.0555700 1.0000000E+00 + 0.0555700 1.0000000 Al P - 0.0146000 1.0000000E+00 + 0.0146000 1.0000000 Al P - 2.2020000 1.0000000E+00 + 2.2020000 1.0000000 Al P - 5.5480000 1.0000000E+00 + 5.5480000 1.0000000 Al D - 1.7950000 1.0000000E+00 + 1.7950000 1.0000000 Al D - 0.3330000 1.0000000E+00 + 0.3330000 1.0000000 Al D - 0.1110000 1.0000000E+00 + 0.1110000 1.0000000 Al D - 0.0357000 1.0000000E+00 + 0.0357000 1.0000000 Al D - 4.9920000 1.0000000E+00 + 4.9920000 1.0000000 Al D - 13.8830000 1.0000000E+00 + 13.8830000 1.0000000 Al F - 0.2440000 1.0000000E+00 + 0.2440000 1.0000000 Al F - 0.0858000 1.0000000E+00 + 0.0858000 1.0000000 Al F - 5.6860000 1.0000000E+00 + 5.6860000 1.0000000 end basis "Si_aug-cc-pCV(T+d)Z" SPHERICAL Si S - 254900.0000000 6.2510100E-05 -1.6637000E-05 4.2625700E-06 - 38190.0000000 4.8555300E-04 -1.2931000E-04 3.3106200E-05 - 8690.0000000 2.5451600E-03 -6.7882800E-04 1.7401500E-04 - 2462.0000000 1.0586600E-02 -2.8411700E-03 7.2757400E-04 - 804.8000000 3.6878700E-02 -1.0055100E-02 2.5833300E-03 - 291.3000000 1.0747900E-01 -3.0577400E-02 7.8635400E-03 - 113.6000000 2.4793600E-01 -7.7725600E-02 2.0215500E-02 - 46.7500000 3.9092700E-01 -1.5423600E-01 4.0732000E-02 - 19.8200000 3.0202600E-01 -1.8036800E-01 4.9935800E-02 - 7.7080000 5.5923600E-02 7.9821800E-02 -2.4939600E-02 - 3.3400000 -4.0240600E-03 5.4744100E-01 -1.9035000E-01 - 1.4020000 2.5803000E-03 4.8011900E-01 -3.1835000E-01 - 0.2070000 6.0793000E-04 -1.0699600E-02 6.8118000E-01 + 254900.0000000 6.2510100E-05 -1.6637000E-05 4.2625700E-06 + 38190.0000000 4.8555300E-04 -1.2931000E-04 3.3106200E-05 + 8690.0000000 2.5451600E-03 -6.7882800E-04 1.7401500E-04 + 2462.0000000 1.0586600E-02 -2.8411700E-03 7.2757400E-04 + 804.8000000 3.6878700E-02 -1.0055100E-02 2.5833300E-03 + 291.3000000 1.0747900E-01 -3.0577400E-02 7.8635400E-03 + 113.6000000 2.4793600E-01 -7.7725600E-02 2.0215500E-02 + 46.7500000 3.9092700E-01 -1.5423600E-01 4.0732000E-02 + 19.8200000 3.0202600E-01 -1.8036800E-01 4.9935800E-02 + 7.7080000 5.5923600E-02 7.9821800E-02 -2.4939600E-02 + 3.3400000 -4.0240600E-03 5.4744100E-01 -1.9035000E-01 + 1.4020000 2.5803000E-03 4.8011900E-01 -3.1835000E-01 + 0.2070000 6.0793000E-04 -1.0699600E-02 6.8118000E-01 Si S - 0.4387000 1.0000000E+00 + 0.4387000 1.0000000 Si S - 0.0794400 1.0000000E+00 + 0.0794400 1.0000000 Si S - 0.0330000 1.0000000E+00 + 0.0330000 1.0000000 Si S - 9.1640000 1.0000000E+00 + 9.1640000 1.0000000 Si S - 1.6210000 1.0000000E+00 + 1.6210000 1.0000000 Si P - 481.5000000 1.9204500E-03 -4.0522000E-04 - 113.9000000 1.5355200E-02 -3.3589600E-03 - 36.2300000 7.1399100E-02 -1.5286000E-02 - 13.3400000 2.1305200E-01 -4.8921800E-02 - 5.2520000 3.9035400E-01 -8.5500800E-02 - 2.1200000 3.9372100E-01 -1.1213700E-01 - 0.2528000 3.9563000E-03 5.5191900E-01 + 481.5000000 1.9204500E-03 -4.0522000E-04 + 113.9000000 1.5355200E-02 -3.3589600E-03 + 36.2300000 7.1399100E-02 -1.5286000E-02 + 13.3400000 2.1305200E-01 -4.8921800E-02 + 5.2520000 3.9035400E-01 -8.5500800E-02 + 2.1200000 3.9372100E-01 -1.1213700E-01 + 0.2528000 3.9563000E-03 5.5191900E-01 Si P - 0.8561000 1.0000000E+00 + 0.8561000 1.0000000 Si P - 0.0788900 1.0000000E+00 + 0.0788900 1.0000000 Si P - 0.0237000 1.0000000E+00 + 0.0237000 1.0000000 Si P - 6.4580000 1.0000000E+00 + 6.4580000 1.0000000 Si P - 2.5170000 1.0000000E+00 + 2.5170000 1.0000000 Si D - 2.2510000 1.0000000E+00 + 2.2510000 1.0000000 Si D - 0.4760000 1.0000000E+00 + 0.4760000 1.0000000 Si D - 0.1600000 1.0000000E+00 + 0.1600000 1.0000000 Si D - 0.0551000 1.0000000E+00 + 0.0551000 1.0000000 Si D - 16.9990000 1.0000000E+00 + 16.9990000 1.0000000 Si D - 6.1860000 1.0000000E+00 + 6.1860000 1.0000000 Si F - 0.3360000 1.0000000E+00 + 0.3360000 1.0000000 Si F - 0.1250000 1.0000000E+00 + 0.1250000 1.0000000 Si F - 7.0010000 1.0000000E+00 + 7.0010000 1.0000000 end basis "P_aug-cc-pCV(T+d)Z" SPHERICAL P S - 312400.0000000 5.7696000E-05 -1.5670900E-05 4.3063100E-06 - 46800.0000000 4.4829600E-04 -1.2172400E-04 3.3419400E-05 - 10650.0000000 2.3493900E-03 -6.3967200E-04 1.7588500E-04 - 3018.0000000 9.7826500E-03 -2.6742600E-03 7.3434000E-04 - 986.8000000 3.4146700E-02 -9.4983100E-03 2.6177500E-03 - 357.4000000 1.0020400E-01 -2.8934900E-02 7.9785200E-03 - 139.6000000 2.3437200E-01 -7.4512100E-02 2.0794000E-02 - 57.6300000 3.8243400E-01 -1.4993800E-01 4.2444600E-02 - 24.6000000 3.1808800E-01 -1.8946700E-01 5.6343600E-02 - 10.1200000 7.0778800E-02 3.6327000E-02 -1.2735800E-02 - 4.2830000 -1.8179900E-03 5.2881600E-01 -1.9649500E-01 - 1.8050000 2.1618000E-03 5.1911500E-01 -3.5355500E-01 - 0.2782000 4.3229700E-04 -9.2569500E-03 7.0091200E-01 + 312400.0000000 5.7696000E-05 -1.5670900E-05 4.3063100E-06 + 46800.0000000 4.4829600E-04 -1.2172400E-04 3.3419400E-05 + 10650.0000000 2.3493900E-03 -6.3967200E-04 1.7588500E-04 + 3018.0000000 9.7826500E-03 -2.6742600E-03 7.3434000E-04 + 986.8000000 3.4146700E-02 -9.4983100E-03 2.6177500E-03 + 357.4000000 1.0020400E-01 -2.8934900E-02 7.9785200E-03 + 139.6000000 2.3437200E-01 -7.4512100E-02 2.0794000E-02 + 57.6300000 3.8243400E-01 -1.4993800E-01 4.2444600E-02 + 24.6000000 3.1808800E-01 -1.8946700E-01 5.6343600E-02 + 10.1200000 7.0778800E-02 3.6327000E-02 -1.2735800E-02 + 4.2830000 -1.8179900E-03 5.2881600E-01 -1.9649500E-01 + 1.8050000 2.1618000E-03 5.1911500E-01 -3.5355500E-01 + 0.2782000 4.3229700E-04 -9.2569500E-03 7.0091200E-01 P S - 0.6158000 1.0000000E+00 + 0.6158000 1.0000000 P S - 0.1055000 1.0000000E+00 + 0.1055000 1.0000000 P S - 0.0409000 1.0000000E+00 + 0.0409000 1.0000000 P S - 10.9780000 1.0000000E+00 + 10.9780000 1.0000000 P S - 2.0060000 1.0000000E+00 + 2.0060000 1.0000000 P P - 504.9000000 2.3372800E-03 -5.5523600E-04 - 119.4000000 1.8541000E-02 -4.4591300E-03 - 37.9600000 8.4969300E-02 -2.0635000E-02 - 13.9500000 2.4461500E-01 -6.1769400E-02 - 5.4570000 4.2276600E-01 -1.0892400E-01 - 2.1770000 3.6843900E-01 -1.0559900E-01 - 0.2877000 -3.7900500E-03 5.7698100E-01 + 504.9000000 2.3372800E-03 -5.5523600E-04 + 119.4000000 1.8541000E-02 -4.4591300E-03 + 37.9600000 8.4969300E-02 -2.0635000E-02 + 13.9500000 2.4461500E-01 -6.1769400E-02 + 5.4570000 4.2276600E-01 -1.0892400E-01 + 2.1770000 3.6843900E-01 -1.0559900E-01 + 0.2877000 -3.7900500E-03 5.7698100E-01 P P - 0.8010000 1.0000000E+00 + 0.8010000 1.0000000 P P - 0.0971400 1.0000000E+00 + 0.0971400 1.0000000 P P - 0.0307000 1.0000000E+00 + 0.0307000 1.0000000 P P - 7.0840000 1.0000000E+00 + 7.0840000 1.0000000 P P - 2.7010000 1.0000000E+00 + 2.7010000 1.0000000 P D - 2.7500000 1.0000000E+00 + 2.7500000 1.0000000 P D - 0.6480000 1.0000000E+00 + 0.6480000 1.0000000 P D - 0.2180000 1.0000000E+00 + 0.2180000 1.0000000 P D - 0.0775000 1.0000000E+00 + 0.0775000 1.0000000 P D - 20.4790000 1.0000000E+00 + 20.4790000 1.0000000 P D - 7.5040000 1.0000000E+00 + 7.5040000 1.0000000 P F - 0.4520000 1.0000000E+00 + 0.4520000 1.0000000 P F - 0.1650000 1.0000000E+00 + 0.1650000 1.0000000 P F - 8.4620000 1.0000000E+00 + 8.4620000 1.0000000 end basis "S_aug-cc-pCV(T+d)Z" SPHERICAL S S - 374100.0000000 5.4214000E-05 -1.4983700E-05 4.3506600E-06 - 56050.0000000 4.2085500E-04 -1.1619800E-04 3.3714000E-05 - 12760.0000000 2.2069800E-03 -6.1158300E-04 1.7767400E-04 - 3615.0000000 9.1925800E-03 -2.5537000E-03 7.4111600E-04 - 1183.0000000 3.2112300E-02 -9.0870800E-03 2.6459100E-03 - 428.8000000 9.4668300E-02 -2.7704500E-02 8.0748700E-03 - 167.8000000 2.2363000E-01 -7.2002000E-02 2.1227600E-02 - 69.4700000 3.7439300E-01 -1.4643900E-01 4.3832300E-02 - 29.8400000 3.2910800E-01 -1.9515000E-01 6.1271600E-02 - 12.7200000 8.4703800E-02 8.1919300E-03 -3.6151000E-03 - 5.2440000 4.4085100E-04 5.1660100E-01 -2.0451000E-01 - 2.2190000 1.6482700E-03 5.4217800E-01 -3.8187100E-01 - 0.3490000 3.0130600E-04 -9.1807200E-03 7.1414700E-01 + 374100.0000000 5.4214000E-05 -1.4983700E-05 4.3506600E-06 + 56050.0000000 4.2085500E-04 -1.1619800E-04 3.3714000E-05 + 12760.0000000 2.2069800E-03 -6.1158300E-04 1.7767400E-04 + 3615.0000000 9.1925800E-03 -2.5537000E-03 7.4111600E-04 + 1183.0000000 3.2112300E-02 -9.0870800E-03 2.6459100E-03 + 428.8000000 9.4668300E-02 -2.7704500E-02 8.0748700E-03 + 167.8000000 2.2363000E-01 -7.2002000E-02 2.1227600E-02 + 69.4700000 3.7439300E-01 -1.4643900E-01 4.3832300E-02 + 29.8400000 3.2910800E-01 -1.9515000E-01 6.1271600E-02 + 12.7200000 8.4703800E-02 8.1919300E-03 -3.6151000E-03 + 5.2440000 4.4085100E-04 5.1660100E-01 -2.0451000E-01 + 2.2190000 1.6482700E-03 5.4217800E-01 -3.8187100E-01 + 0.3490000 3.0130600E-04 -9.1807200E-03 7.1414700E-01 S S - 0.7767000 1.0000000E+00 + 0.7767000 1.0000000 S S - 0.1322000 1.0000000E+00 + 0.1322000 1.0000000 S S - 0.0497000 1.0000000E+00 + 0.0497000 1.0000000 S S - 12.9280000 1.0000000E+00 + 12.9280000 1.0000000 S S - 2.4130000 1.0000000E+00 + 2.4130000 1.0000000 S P - 574.4000000 2.4226400E-03 -6.2010200E-04 - 135.8000000 1.9279600E-02 -4.9388200E-03 - 43.1900000 8.8540100E-02 -2.3264700E-02 - 15.8700000 2.5465400E-01 -6.8519500E-02 - 6.2080000 4.3398400E-01 -1.2389600E-01 - 2.4830000 3.5495300E-01 -9.6949900E-02 - 0.3229000 -5.0297700E-03 5.6939400E-01 + 574.4000000 2.4226400E-03 -6.2010200E-04 + 135.8000000 1.9279600E-02 -4.9388200E-03 + 43.1900000 8.8540100E-02 -2.3264700E-02 + 15.8700000 2.5465400E-01 -6.8519500E-02 + 6.2080000 4.3398400E-01 -1.2389600E-01 + 2.4830000 3.5495300E-01 -9.6949900E-02 + 0.3229000 -5.0297700E-03 5.6939400E-01 S P - 0.8688000 1.0000000E+00 + 0.8688000 1.0000000 S P - 0.1098000 1.0000000E+00 + 0.1098000 1.0000000 S P - 0.0351000 1.0000000E+00 + 0.0351000 1.0000000 S P - 8.1140000 1.0000000E+00 + 8.1140000 1.0000000 S P - 3.1060000 1.0000000E+00 + 3.1060000 1.0000000 S D - 3.2390000 1.0000000E+00 + 3.2390000 1.0000000 S D - 0.8120000 1.0000000E+00 + 0.8120000 1.0000000 S D - 0.2730000 1.0000000E+00 + 0.2730000 1.0000000 S D - 0.1010000 1.0000000E+00 + 0.1010000 1.0000000 S D - 24.0050000 1.0000000E+00 + 24.0050000 1.0000000 S D - 8.8180000 1.0000000E+00 + 8.8180000 1.0000000 S F - 0.5570000 1.0000000E+00 + 0.5570000 1.0000000 S F - 0.2180000 1.0000000E+00 + 0.2180000 1.0000000 S F - 10.0520000 1.0000000E+00 + 10.0520000 1.0000000 end basis "Cl_aug-cc-pCV(T+d)Z" SPHERICAL Cl S - 456100.0000000 4.9297000E-05 -1.3830400E-05 4.1854600E-06 - 68330.0000000 3.8302900E-04 -1.0727900E-04 3.2439500E-05 - 15550.0000000 2.0085400E-03 -5.6508300E-04 1.7110500E-04 - 4405.0000000 8.3855800E-03 -2.3613500E-03 7.1417600E-04 - 1439.0000000 2.9470300E-02 -8.4588600E-03 2.5670500E-03 - 520.4000000 8.7832500E-02 -2.5963800E-02 7.8855200E-03 - 203.1000000 2.1147300E-01 -6.8636200E-02 2.1086700E-02 - 83.9600000 3.6536400E-01 -1.4187400E-01 4.4226400E-02 - 36.2000000 3.4088400E-01 -1.9931900E-01 6.5167000E-02 - 15.8300000 1.0213300E-01 -1.9566200E-02 6.0301200E-03 - 6.3340000 3.1167500E-03 4.9974100E-01 -2.0649500E-01 - 2.6940000 1.0575100E-03 5.6373600E-01 -4.0587100E-01 - 0.4313000 1.5613600E-04 -8.3509100E-03 7.2566100E-01 + 456100.0000000 4.9297000E-05 -1.3830400E-05 4.1854600E-06 + 68330.0000000 3.8302900E-04 -1.0727900E-04 3.2439500E-05 + 15550.0000000 2.0085400E-03 -5.6508300E-04 1.7110500E-04 + 4405.0000000 8.3855800E-03 -2.3613500E-03 7.1417600E-04 + 1439.0000000 2.9470300E-02 -8.4588600E-03 2.5670500E-03 + 520.4000000 8.7832500E-02 -2.5963800E-02 7.8855200E-03 + 203.1000000 2.1147300E-01 -6.8636200E-02 2.1086700E-02 + 83.9600000 3.6536400E-01 -1.4187400E-01 4.4226400E-02 + 36.2000000 3.4088400E-01 -1.9931900E-01 6.5167000E-02 + 15.8300000 1.0213300E-01 -1.9566200E-02 6.0301200E-03 + 6.3340000 3.1167500E-03 4.9974100E-01 -2.0649500E-01 + 2.6940000 1.0575100E-03 5.6373600E-01 -4.0587100E-01 + 0.4313000 1.5613600E-04 -8.3509100E-03 7.2566100E-01 Cl S - 0.9768000 1.0000000E+00 + 0.9768000 1.0000000 Cl S - 0.1625000 1.0000000E+00 + 0.1625000 1.0000000 Cl S - 0.0591000 1.0000000E+00 + 0.0591000 1.0000000 Cl S - 15.0640000 1.0000000E+00 + 15.0640000 1.0000000 Cl S - 2.8740000 1.0000000E+00 + 2.8740000 1.0000000 Cl P - 663.3000000 2.4044800E-03 -6.5214500E-04 - 156.8000000 1.9214800E-02 -5.1944500E-03 - 49.9800000 8.8509700E-02 -2.4693800E-02 - 18.4200000 2.5602000E-01 -7.2816700E-02 - 7.2400000 4.3692700E-01 -1.3403000E-01 - 2.9220000 3.5033400E-01 -9.4774200E-02 - 0.3818000 -4.5842300E-03 5.6466700E-01 + 663.3000000 2.4044800E-03 -6.5214500E-04 + 156.8000000 1.9214800E-02 -5.1944500E-03 + 49.9800000 8.8509700E-02 -2.4693800E-02 + 18.4200000 2.5602000E-01 -7.2816700E-02 + 7.2400000 4.3692700E-01 -1.3403000E-01 + 2.9220000 3.5033400E-01 -9.4774200E-02 + 0.3818000 -4.5842300E-03 5.6466700E-01 Cl P - 1.0220000 1.0000000E+00 + 1.0220000 1.0000000 Cl P - 0.1301000 1.0000000E+00 + 0.1301000 1.0000000 Cl P - 0.0419000 1.0000000E+00 + 0.0419000 1.0000000 Cl P - 9.4800000 1.0000000E+00 + 9.4800000 1.0000000 Cl P - 3.6680000 1.0000000E+00 + 3.6680000 1.0000000 Cl D - 3.8460000 1.0000000E+00 + 3.8460000 1.0000000 Cl D - 1.0110000 1.0000000E+00 + 1.0110000 1.0000000 Cl D - 0.3390000 1.0000000E+00 + 0.3390000 1.0000000 Cl D - 0.1300000 1.0000000E+00 + 0.1300000 1.0000000 Cl D - 28.0950000 1.0000000E+00 + 28.0950000 1.0000000 Cl D - 10.3950000 1.0000000E+00 + 10.3950000 1.0000000 Cl F - 0.7060000 1.0000000E+00 + 0.7060000 1.0000000 Cl F - 0.3120000 1.0000000E+00 + 0.3120000 1.0000000 Cl F - 11.7790000 1.0000000E+00 + 11.7790000 1.0000000 end diff --git a/src/basis/libraries/aug-pcsseg-0 b/src/basis/libraries/aug-pcsseg-0 new file mode 100644 index 0000000000..421e6cb26a --- /dev/null +++ b/src/basis/libraries/aug-pcsseg-0 @@ -0,0 +1,1176 @@ +# aug-pcSseg-0 EMSL Basis Set Exchange Library 9/22/15 11:32 AM +# Elements References +# -------- ---------- +# H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr: Frank Jensen, Segmented Contracted Basis Sets Optimized for Nuclear Magnetic Shielding, J. Chem. Theory Comp. 11, 132 (2015). +# + + + +basis "H_aug-pcSseg-0" SPHERICAL +H S + 0.434473D+01 0.934643D-01 + 0.660487D+00 0.500000D+00 +H S + 0.136687D+00 1.0000000 +H S + 0.341720D-01 1.0000000 +end +basis "He_aug-pcSseg-0" SPHERICAL +He S + 0.132101D+02 0.102774D+00 + 0.194346D+01 0.500000D+00 +He S + 0.354437D+00 1.0000000 +He S + 0.886090D-01 1.0000000 +end +basis "Li_aug-pcSseg-0" SPHERICAL +Li S + 0.105434D+03 0.229812D-01 + 0.159407D+02 0.154727D+00 + 0.349862D+01 0.500000D+00 + 0.865380D+00 0.611796D+00 +Li S + 0.860000D-01 1.0000000 +Li S + 0.396337D-01 1.0000000 +Li S + 0.167240D-01 1.0000000 +Li P + 0.226471D+01 0.672700D-01 + 0.348417D+00 0.500000D+00 +Li P + 0.624983D-01 1.0000000 +Li P + 0.501720D-01 1.0000000 +end +basis "Be_aug-pcSseg-0" SPHERICAL +Be S + 0.196127D+03 0.219404D-01 + 0.296333D+02 0.149674D+00 + 0.655331D+01 0.500000D+00 + 0.166799D+01 0.616299D+00 +Be S + 0.156252D+00 1.0000000 +Be S + 0.560242D-01 1.0000000 +Be S + 0.187430D-01 1.0000000 +Be P + 0.375459D+01 0.652270D-01 + 0.577629D+00 0.500000D+00 +Be P + 0.102459D+00 1.0000000 +Be P + 0.562300D-01 1.0000000 +end +basis "B_aug-pcSseg-0" SPHERICAL +B S + 0.319234D+03 0.212657D-01 + 0.482124D+02 0.146455D+00 + 0.107215D+02 0.500000D+00 + 0.278043D+01 0.624221D+00 +B S + 0.282375D+00 1.0000000 +B S + 0.950029D-01 1.0000000 +B S + 0.299480D-01 1.0000000 +B P + 0.183820D+02 0.989755D-02 + 0.282800D+01 0.112945D+00 + 0.550779D+00 0.500000D+00 +B P + 0.122020D+00 1.0000000 +B P + 0.305050D-01 1.0000000 +end +basis "C_aug-pcSseg-0" SPHERICAL +C S + 0.471525D+03 0.208506D-01 + 0.711900D+02 0.144462D+00 + 0.158860D+02 0.500000D+00 + 0.416469D+01 0.628138D+00 +C S + 0.442581D+00 1.0000000 +C S + 0.142836D+00 1.0000000 +C S + 0.433030D-01 1.0000000 +C P + 0.286787D+02 0.100084D-01 + 0.441211D+01 0.118222D+00 + 0.879860D+00 0.500000D+00 +C P + 0.192992D+00 1.0000000 +C P + 0.482480D-01 1.0000000 +end +basis "N_aug-pcSseg-0" SPHERICAL +N S + 0.653283D+03 0.205664D-01 + 0.986100D+02 0.143088D+00 + 0.220574D+02 0.500000D+00 + 0.582324D+01 0.630731D+00 +N S + 0.637084D+00 1.0000000 +N S + 0.199637D+00 1.0000000 +N S + 0.588690D-01 1.0000000 +N P + 0.410948D+02 0.100876D-01 + 0.632227D+01 0.121807D+00 + 0.128076D+01 0.500000D+00 +N P + 0.278950D+00 1.0000000 +N P + 0.697370D-01 1.0000000 +end +basis "O_aug-pcSseg-0" SPHERICAL +O S + 0.864900D+03 0.203617D-01 + 0.130531D+03 0.142109D+00 + 0.292551D+02 0.500000D+00 + 0.776965D+01 0.633334D+00 +O S + 0.869788D+00 1.0000000 +O S + 0.269783D+00 1.0000000 +O S + 0.787910D-01 1.0000000 +O P + 0.539859D+02 0.104916D-01 + 0.830553D+01 0.127839D+00 + 0.169516D+01 0.500000D+00 +O P + 0.357951D+00 1.0000000 +O P + 0.894880D-01 1.0000000 +end +basis "F_aug-pcSseg-0" SPHERICAL +F S + 0.110604D+04 0.202032D-01 + 0.166903D+03 0.141343D+00 + 0.374603D+02 0.500000D+00 + 0.998992D+01 0.635147D+00 +F S + 0.113792D+01 1.0000000 +F S + 0.349083D+00 1.0000000 +F S + 0.100900D+00 1.0000000 +F P + 0.696176D+02 0.106441D-01 + 0.107104D+02 0.131030D+00 + 0.219852D+01 0.500000D+00 +F P + 0.457687D+00 1.0000000 +F P + 0.114420D+00 1.0000000 +end +basis "Ne_aug-pcSseg-0" SPHERICAL +Ne S + 0.137668D+04 0.200783D-01 + 0.207721D+03 0.140736D+00 + 0.466729D+02 0.500000D+00 + 0.124845D+02 0.636457D+00 +Ne S + 0.144043D+01 1.0000000 +Ne S + 0.436813D+00 1.0000000 +Ne S + 0.124890D+00 1.0000000 +Ne P + 0.876051D+02 0.107063D-01 + 0.134777D+02 0.132961D+00 + 0.278027D+01 0.500000D+00 +Ne P + 0.574798D+00 1.0000000 +Ne P + 0.143700D+00 1.0000000 +end +basis "Na_aug-pcSseg-0" SPHERICAL +Na S + 0.409440D+04 0.595638D-02 + 0.616161D+03 0.444531D-01 + 0.139968D+03 0.197678D+00 + 0.389011D+02 0.500000D+00 + 0.120097D+02 0.436664D+00 +Na S + 0.172063D+01 0.500000D+00 + 0.546182D+00 0.340641D+00 +Na S + 0.618218D-01 1.0000000 +Na S + 0.264778D-01 1.0000000 +Na S + 0.104450D-01 1.0000000 +Na P + 0.246605D+03 0.325530D-02 + 0.379392D+02 0.512641D-01 + 0.845240D+01 0.279342D+00 + 0.233229D+01 0.586584D+00 + 0.610084D+00 0.500000D+00 +Na P + 0.950000D-01 1.0000000 +Na P + 0.237500D-01 1.0000000 +end +basis "Mg_aug-pcSseg-0" SPHERICAL +Mg S + 0.493788D+04 0.588250D-02 + 0.743048D+03 0.439409D-01 + 0.168817D+03 0.196125D+00 + 0.469828D+02 0.500000D+00 + 0.145627D+02 0.442642D+00 +Mg S + 0.210737D+01 0.500000D+00 + 0.709072D+00 0.322304D+00 +Mg S + 0.101738D+00 1.0000000 +Mg S + 0.377840D-01 1.0000000 +Mg S + 0.130620D-01 1.0000000 +Mg P + 0.322425D+03 0.300073D-02 + 0.496039D+02 0.482979D-01 + 0.111546D+02 0.271054D+00 + 0.313780D+01 0.593673D+00 + 0.862606D+00 0.500000D+00 +Mg P + 0.160000D+00 1.0000000 +Mg P + 0.400000D-01 1.0000000 +end +basis "Al_aug-pcSseg-0" SPHERICAL +Al S + 0.587363D+04 0.581392D-02 + 0.883803D+03 0.434650D-01 + 0.200827D+03 0.194652D+00 + 0.559656D+02 0.500000D+00 + 0.174067D+02 0.449368D+00 +Al S + 0.253373D+01 0.500000D+00 + 0.886708D+00 0.297740D+00 +Al S + 0.161363D+00 1.0000000 +Al S + 0.600272D-01 1.0000000 +Al S + 0.207840D-01 1.0000000 +Al P + 0.515200D+03 0.163625D-02 + 0.792615D+02 0.277875D-01 + 0.182117D+02 0.170789D+00 + 0.536427D+01 0.445826D+00 + 0.163197D+01 0.500000D+00 +Al P + 0.401700D+00 1.0000000 +Al P + 0.887817D-01 1.0000000 +Al P + 0.221950D-01 1.0000000 +end +basis "Si_aug-pcSseg-0" SPHERICAL +Si S + 0.688979D+04 0.575602D-02 + 0.103666D+04 0.430617D-01 + 0.235585D+03 0.193412D+00 + 0.657179D+02 0.500000D+00 + 0.205024D+02 0.454845D+00 +Si S + 0.299923D+01 0.500000D+00 + 0.107285D+01 0.274560D+00 +Si S + 0.226894D+00 1.0000000 +Si S + 0.835919D-01 1.0000000 +Si S + 0.286830D-01 1.0000000 +Si P + 0.618870D+03 0.161974D-02 + 0.952108D+02 0.277243D-01 + 0.219365D+02 0.172434D+00 + 0.649738D+01 0.454958D+00 + 0.200767D+01 0.500000D+00 +Si P + 0.481100D+00 1.0000000 +Si P + 0.120218D+00 1.0000000 +Si P + 0.300550D-01 1.0000000 +end +basis "P_aug-pcSseg-0" SPHERICAL +P S + 0.798861D+04 0.570562D-02 + 0.120192D+04 0.427118D-01 + 0.273161D+03 0.192333D+00 + 0.762657D+02 0.500000D+00 + 0.238570D+02 0.459677D+00 +P S + 0.350611D+01 0.500000D+00 + 0.126861D+01 0.253994D+00 +P S + 0.300248D+00 1.0000000 +P S + 0.109045D+00 1.0000000 +P S + 0.369210D-01 1.0000000 +P P + 0.734958D+03 0.159537D-02 + 0.113070D+03 0.275037D-01 + 0.261165D+02 0.173028D+00 + 0.777601D+01 0.461830D+00 + 0.243759D+01 0.500000D+00 +P P + 0.576178D+00 1.0000000 +P P + 0.152688D+00 1.0000000 +P P + 0.384260D-01 1.0000000 +end +basis "S_aug-pcSseg-0" SPHERICAL +S S + 0.917104D+04 0.566118D-02 + 0.137977D+04 0.424022D-01 + 0.313601D+03 0.191374D+00 + 0.876232D+02 0.500000D+00 + 0.274763D+02 0.464087D+00 +S S + 0.405605D+01 0.500000D+00 + 0.147491D+01 0.236690D+00 +S S + 0.383989D+00 1.0000000 +S S + 0.138619D+00 1.0000000 +S S + 0.466710D-01 1.0000000 +S P + 0.863401D+03 0.156686D-02 + 0.132831D+03 0.271886D-01 + 0.307489D+02 0.172897D+00 + 0.919940D+01 0.466899D+00 + 0.292129D+01 0.500000D+00 +S P + 0.690074D+00 1.0000000 +S P + 0.180666D+00 1.0000000 +S P + 0.451660D-01 1.0000000 +end +basis "Cl_aug-pcSseg-0" SPHERICAL +Cl S + 0.104359D+05 0.562223D-02 + 0.157002D+04 0.421306D-01 + 0.356863D+03 0.190529D+00 + 0.997786D+02 0.500000D+00 + 0.313557D+02 0.468034D+00 +Cl S + 0.464874D+01 0.500000D+00 + 0.169061D+01 0.222192D+00 +Cl S + 0.476585D+00 1.0000000 +Cl S + 0.170974D+00 1.0000000 +Cl S + 0.572300D-01 1.0000000 +Cl P + 0.100918D+04 0.151895D-02 + 0.155259D+03 0.265288D-01 + 0.360186D+02 0.170633D+00 + 0.108279D+02 0.467436D+00 + 0.348178D+01 0.500000D+00 +Cl P + 0.839567D+00 1.0000000 +Cl P + 0.218893D+00 1.0000000 +Cl P + 0.547230D-01 1.0000000 +end +basis "Ar_aug-pcSseg-0" SPHERICAL +Ar S + 0.117834D+05 0.558772D-02 + 0.177268D+04 0.418897D-01 + 0.402948D+03 0.189778D+00 + 0.112731D+03 0.500000D+00 + 0.354943D+02 0.471571D+00 +Ar S + 0.528426D+01 0.500000D+00 + 0.191521D+01 0.210055D+00 +Ar S + 0.577940D+00 1.0000000 +Ar S + 0.205615D+00 1.0000000 +Ar S + 0.682930D-01 1.0000000 +Ar P + 0.116712D+04 0.147588D-02 + 0.179557D+03 0.259243D-01 + 0.417321D+02 0.168466D+00 + 0.125983D+02 0.467589D+00 + 0.409545D+01 0.500000D+00 +Ar P + 0.100960D+01 1.0000000 +Ar P + 0.263557D+00 1.0000000 +Ar P + 0.658890D-01 1.0000000 +end +basis "K_aug-pcSseg-0" SPHERICAL +K S + 0.130832D+05 0.559126D-02 + 0.196823D+04 0.419170D-01 + 0.447410D+03 0.189941D+00 + 0.125228D+03 0.500000D+00 + 0.395119D+02 0.467990D+00 +K S + 0.597289D+01 0.500000D+00 + 0.217856D+01 0.200243D+00 +K S + 0.666023D+00 0.500000D+00 + 0.245475D+00 0.238315D+00 +K S + 0.460449D-01 1.0000000 +K S + 0.227000D-01 1.0000000 +K S + 0.101870D-01 1.0000000 +K P + 0.136382D+04 0.137277D-02 + 0.209819D+03 0.242911D-01 + 0.488776D+02 0.160133D+00 + 0.148326D+02 0.454837D+00 + 0.488009D+01 0.500000D+00 +K P + 0.126924D+01 1.0000000 +K P + 0.360129D+00 1.0000000 +K P + 0.667000D-01 1.0000000 +K P + 0.166750D-01 1.0000000 +K D + 0.721100D+00 0.199630D+00 + 0.930355D-01 0.500000D+00 +K D + 0.232590D-01 1.0000000 +end +basis "Ca_aug-pcSseg-0" SPHERICAL +Ca S + 0.145898D+05 0.555866D-02 + 0.219481D+04 0.416898D-01 + 0.498932D+03 0.189225D+00 + 0.139721D+03 0.500000D+00 + 0.441702D+02 0.471399D+00 +Ca S + 0.669644D+01 0.500000D+00 + 0.244545D+01 0.191210D+00 +Ca S + 0.787315D+00 0.500000D+00 + 0.305710D+00 0.221423D+00 +Ca S + 0.626162D-01 1.0000000 +Ca S + 0.260257D-01 1.0000000 +Ca S + 0.998710D-02 1.0000000 +Ca P + 0.157338D+04 0.129339D-02 + 0.242059D+03 0.230273D-01 + 0.564923D+02 0.153653D+00 + 0.172175D+02 0.444895D+00 + 0.572107D+01 0.500000D+00 +Ca P + 0.154742D+01 1.0000000 +Ca P + 0.464800D+00 1.0000000 +Ca P + 0.871000D-01 1.0000000 +Ca P + 0.217750D-01 1.0000000 +Ca D + 0.109380D+01 0.214014D+00 + 0.157593D+00 0.500000D+00 +Ca D + 0.393980D-01 1.0000000 +end +basis "Sc_aug-pcSseg-0" SPHERICAL +Sc S + 0.161703D+05 0.553253D-02 + 0.243251D+04 0.415073D-01 + 0.552984D+03 0.188653D+00 + 0.154925D+03 0.500000D+00 + 0.490566D+02 0.473952D+00 +Sc S + 0.747390D+01 0.500000D+00 + 0.271954D+01 0.183683D+00 +Sc S + 0.918042D+00 0.500000D+00 + 0.358009D+00 0.224323D+00 +Sc S + 0.735052D-01 1.0000000 +Sc S + 0.298439D-01 1.0000000 +Sc S + 0.112070D-01 1.0000000 +Sc P + 0.178225D+04 0.125351D-02 + 0.274192D+03 0.224141D-01 + 0.640751D+02 0.150830D+00 + 0.195919D+02 0.441753D+00 + 0.655649D+01 0.500000D+00 +Sc P + 0.180814D+01 1.0000000 +Sc P + 0.548025D+00 1.0000000 +Sc P + 0.103000D+00 1.0000000 +Sc P + 0.257500D-01 1.0000000 +Sc D + 0.103128D+02 0.716089D-01 + 0.258932D+01 0.290372D+00 + 0.727604D+00 0.500000D+00 +Sc D + 0.177804D+00 1.0000000 +Sc D + 0.444510D-01 1.0000000 +end +basis "Ti_aug-pcSseg-0" SPHERICAL +Ti S + 0.178293D+05 0.550959D-02 + 0.268202D+04 0.413470D-01 + 0.609722D+03 0.188150D+00 + 0.170888D+03 0.500000D+00 + 0.541927D+02 0.476130D+00 +Ti S + 0.829865D+01 0.500000D+00 + 0.300772D+01 0.177523D+00 +Ti S + 0.105621D+01 0.500000D+00 + 0.413871D+00 0.231514D+00 +Ti S + 0.835851D-01 1.0000000 +Ti S + 0.335901D-01 1.0000000 +Ti S + 0.124950D-01 1.0000000 +Ti P + 0.200124D+04 0.122296D-02 + 0.307883D+03 0.219483D-01 + 0.720268D+02 0.148763D+00 + 0.220847D+02 0.439779D+00 + 0.743460D+01 0.500000D+00 +Ti P + 0.208126D+01 1.0000000 +Ti P + 0.632641D+00 1.0000000 +Ti P + 0.118900D+00 1.0000000 +Ti P + 0.297250D-01 1.0000000 +Ti D + 0.128531D+02 0.694569D-01 + 0.328824D+01 0.288291D+00 + 0.952819D+00 0.500000D+00 +Ti D + 0.242696D+00 1.0000000 +Ti D + 0.606740D-01 1.0000000 +end +basis "V_aug-pcSseg-0" SPHERICAL +V S + 0.195680D+05 0.548910D-02 + 0.294351D+04 0.412037D-01 + 0.669186D+03 0.187701D+00 + 0.187620D+03 0.500000D+00 + 0.595805D+02 0.478032D+00 +V S + 0.917059D+01 0.500000D+00 + 0.331072D+01 0.172487D+00 +V S + 0.120220D+01 0.500000D+00 + 0.471780D+00 0.239678D+00 +V S + 0.936120D-01 1.0000000 +V S + 0.371979D-01 1.0000000 +V S + 0.136930D-01 1.0000000 +V P + 0.223049D+04 0.119905D-02 + 0.343152D+03 0.215872D-01 + 0.803523D+02 0.147229D+00 + 0.246975D+02 0.438615D+00 + 0.835585D+01 0.500000D+00 +V P + 0.236697D+01 1.0000000 +V P + 0.719084D+00 1.0000000 +V P + 0.135000D+00 1.0000000 +V P + 0.337500D-01 1.0000000 +V D + 0.151030D+02 0.694154D-01 + 0.390778D+01 0.289985D+00 + 0.114551D+01 0.500000D+00 +V D + 0.294800D+00 1.0000000 +V D + 0.737000D-01 1.0000000 +end +basis "Cr_aug-pcSseg-0" SPHERICAL +Cr S + 0.213874D+05 0.547037D-02 + 0.321715D+04 0.410728D-01 + 0.731410D+03 0.187291D+00 + 0.205130D+03 0.500000D+00 + 0.652228D+02 0.479734D+00 +Cr S + 0.100889D+02 0.500000D+00 + 0.362919D+01 0.168315D+00 +Cr S + 0.135617D+01 0.500000D+00 + 0.532493D+00 0.247894D+00 +Cr S + 0.103951D+00 1.0000000 +Cr S + 0.407599D-01 1.0000000 +Cr S + 0.148200D-01 1.0000000 +Cr P + 0.247081D+04 0.117919D-02 + 0.380124D+03 0.212885D-01 + 0.890823D+02 0.145992D+00 + 0.274402D+02 0.437835D+00 + 0.932386D+01 0.500000D+00 +Cr P + 0.266732D+01 1.0000000 +Cr P + 0.808955D+00 1.0000000 +Cr P + 0.151700D+00 1.0000000 +Cr P + 0.379250D-01 1.0000000 +Cr D + 0.173580D+02 0.698037D-01 + 0.453001D+01 0.292400D+00 + 0.133679D+01 0.500000D+00 +Cr D + 0.345047D+00 1.0000000 +Cr D + 0.862620D-01 1.0000000 +end +basis "Mn_aug-pcSseg-0" SPHERICAL +Mn S + 0.232850D+05 0.545382D-02 + 0.350252D+04 0.409570D-01 + 0.796308D+03 0.186928D+00 + 0.223398D+03 0.500000D+00 + 0.711145D+02 0.481208D+00 +Mn S + 0.110538D+02 0.500000D+00 + 0.396362D+01 0.164826D+00 +Mn S + 0.151764D+01 0.500000D+00 + 0.595318D+00 0.256193D+00 +Mn S + 0.113896D+00 1.0000000 +Mn S + 0.440964D-01 1.0000000 +Mn S + 0.158460D-01 1.0000000 +Mn P + 0.272192D+04 0.116281D-02 + 0.418758D+03 0.210443D-01 + 0.982054D+02 0.145026D+00 + 0.303087D+02 0.437429D+00 + 0.103372D+02 0.500000D+00 +Mn P + 0.298139D+01 1.0000000 +Mn P + 0.901581D+00 1.0000000 +Mn P + 0.168900D+00 1.0000000 +Mn P + 0.422250D-01 1.0000000 +Mn D + 0.198001D+02 0.697849D-01 + 0.520597D+01 0.293780D+00 + 0.154630D+01 0.500000D+00 +Mn D + 0.401104D+00 1.0000000 +Mn D + 0.100280D+00 1.0000000 +end +basis "Fe_aug-pcSseg-0" SPHERICAL +Fe S + 0.252592D+05 0.543915D-02 + 0.379944D+04 0.408544D-01 + 0.863830D+03 0.186607D+00 + 0.242405D+03 0.500000D+00 + 0.772487D+02 0.482436D+00 +Fe S + 0.120647D+02 0.500000D+00 + 0.431466D+01 0.161822D+00 +Fe S + 0.168790D+01 0.500000D+00 + 0.660377D+00 0.262366D+00 +Fe S + 0.118358D+00 1.0000000 +Fe S + 0.442398D-01 1.0000000 +Fe S + 0.153860D-01 1.0000000 +Fe P + 0.298552D+04 0.114765D-02 + 0.459311D+03 0.208166D-01 + 0.107785D+03 0.144104D+00 + 0.333249D+02 0.436929D+00 + 0.114052D+02 0.500000D+00 +Fe P + 0.331456D+01 1.0000000 +Fe P + 0.100096D+01 1.0000000 +Fe P + 0.187700D+00 1.0000000 +Fe P + 0.469250D-01 1.0000000 +Fe D + 0.217274D+02 0.723073D-01 + 0.573550D+01 0.300682D+00 + 0.169638D+01 0.500000D+00 +Fe D + 0.430782D+00 1.0000000 +Fe D + 0.107700D+00 1.0000000 +end +basis "Co_aug-pcSseg-0" SPHERICAL +Co S + 0.273163D+05 0.542515D-02 + 0.410882D+04 0.407564D-01 + 0.934187D+03 0.186299D+00 + 0.262215D+03 0.500000D+00 + 0.836474D+02 0.483646D+00 +Co S + 0.131203D+02 0.500000D+00 + 0.468159D+01 0.159204D+00 +Co S + 0.186501D+01 0.500000D+00 + 0.730926D+00 0.268070D+00 +Co S + 0.125623D+00 1.0000000 +Co S + 0.461192D-01 1.0000000 +Co S + 0.157730D-01 1.0000000 +Co P + 0.326177D+04 0.113340D-02 + 0.501811D+03 0.206005D-01 + 0.117827D+03 0.143204D+00 + 0.364895D+02 0.436335D+00 + 0.125273D+02 0.500000D+00 +Co P + 0.366666D+01 1.0000000 +Co P + 0.110756D+01 1.0000000 +Co P + 0.207100D+00 1.0000000 +Co P + 0.517750D-01 1.0000000 +Co D + 0.243491D+02 0.724862D-01 + 0.646822D+01 0.301955D+00 + 0.192279D+01 0.500000D+00 +Co D + 0.490008D+00 1.0000000 +Co D + 0.122500D+00 1.0000000 +end +basis "Ni_aug-pcSseg-0" SPHERICAL +Ni S + 0.294529D+05 0.541233D-02 + 0.443014D+04 0.406668D-01 + 0.100725D+04 0.186019D+00 + 0.282786D+03 0.500000D+00 + 0.902951D+02 0.484704D+00 +Ni S + 0.142222D+02 0.500000D+00 + 0.506450D+01 0.156965D+00 +Ni S + 0.205052D+01 0.500000D+00 + 0.802228D+00 0.273801D+00 +Ni S + 0.132493D+00 1.0000000 +Ni S + 0.476550D-01 1.0000000 +Ni S + 0.159900D-01 1.0000000 +Ni P + 0.354836D+04 0.112176D-02 + 0.545902D+03 0.204266D-01 + 0.128246D+03 0.142525D+00 + 0.397750D+02 0.436092D+00 + 0.136926D+02 0.500000D+00 +Ni P + 0.403133D+01 1.0000000 +Ni P + 0.121570D+01 1.0000000 +Ni P + 0.227100D+00 1.0000000 +Ni P + 0.567750D-01 1.0000000 +Ni D + 0.268768D+02 0.732312D-01 + 0.717113D+01 0.304455D+00 + 0.213436D+01 0.500000D+00 +Ni D + 0.541807D+00 1.0000000 +Ni D + 0.135450D+00 1.0000000 +end +basis "Cu_aug-pcSseg-0" SPHERICAL +Cu S + 0.316705D+05 0.540040D-02 + 0.476364D+04 0.405834D-01 + 0.108309D+04 0.185758D+00 + 0.304140D+03 0.500000D+00 + 0.971990D+02 0.485691D+00 +Cu S + 0.153696D+02 0.500000D+00 + 0.546337D+01 0.155012D+00 +Cu S + 0.224409D+01 0.500000D+00 + 0.876231D+00 0.279178D+00 +Cu S + 0.140181D+00 1.0000000 +Cu S + 0.495777D-01 1.0000000 +Cu S + 0.163760D-01 1.0000000 +Cu P + 0.384647D+04 0.111143D-02 + 0.591765D+03 0.202722D-01 + 0.139086D+03 0.141931D+00 + 0.431954D+02 0.435928D+00 + 0.149065D+02 0.500000D+00 +Cu P + 0.441153D+01 1.0000000 +Cu P + 0.132795D+01 1.0000000 +Cu P + 0.247800D+00 1.0000000 +Cu P + 0.619500D-01 1.0000000 +Cu D + 0.295042D+02 0.739092D-01 + 0.790221D+01 0.306732D+00 + 0.235399D+01 0.500000D+00 +Cu D + 0.595459D+00 1.0000000 +Cu D + 0.148860D+00 1.0000000 +end +basis "Zn_aug-pcSseg-0" SPHERICAL +Zn S + 0.339706D+05 0.538892D-02 + 0.510950D+04 0.405035D-01 + 0.116172D+04 0.185510D+00 + 0.326277D+03 0.500000D+00 + 0.104357D+03 0.486606D+00 +Zn S + 0.165630D+02 0.500000D+00 + 0.587874D+01 0.153303D+00 +Zn S + 0.244516D+01 0.500000D+00 + 0.952195D+00 0.284479D+00 +Zn S + 0.147778D+00 1.0000000 +Zn S + 0.515787D-01 1.0000000 +Zn S + 0.168280D-01 1.0000000 +Zn P + 0.415548D+04 0.110259D-02 + 0.639305D+03 0.201415D-01 + 0.150323D+03 0.141454D+00 + 0.467434D+02 0.435922D+00 + 0.161665D+02 0.500000D+00 +Zn P + 0.480586D+01 1.0000000 +Zn P + 0.144330D+01 1.0000000 +Zn P + 0.269000D+00 1.0000000 +Zn P + 0.672500D-01 1.0000000 +Zn D + 0.323067D+02 0.743046D-01 + 0.868314D+01 0.308350D+00 + 0.259028D+01 0.500000D+00 +Zn D + 0.654279D+00 1.0000000 +Zn D + 0.163570D+00 1.0000000 +end +basis "Ga_aug-pcSseg-0" SPHERICAL +Ga S + 0.363773D+05 0.537573D-02 + 0.547153D+04 0.404098D-01 + 0.124408D+04 0.185205D+00 + 0.349489D+03 0.500000D+00 + 0.111879D+03 0.488164D+00 +Ga S + 0.177903D+02 0.500000D+00 + 0.629476D+01 0.151586D+00 +Ga S + 0.265497D+01 0.500000D+00 + 0.106231D+01 0.285338D+00 +Ga S + 0.191646D+00 1.0000000 +Ga S + 0.708267D-01 1.0000000 +Ga S + 0.243740D-01 1.0000000 +Ga P + 0.480937D+04 0.118001D-02 + 0.739903D+03 0.217295D-01 + 0.174261D+03 0.155608D+00 + 0.544216D+02 0.500000D+00 + 0.190063D+02 0.631905D+00 +Ga P + 0.600554D+01 1.0000000 +Ga P + 0.201356D+01 1.0000000 +Ga P + 0.469000D+00 1.0000000 +Ga P + 0.952768D-01 1.0000000 +Ga P + 0.238190D-01 1.0000000 +Ga D + 0.378061D+02 0.688101D-01 + 0.102778D+02 0.296053D+00 + 0.314535D+01 0.500000D+00 + 0.844242D+00 0.410738D+00 +Ga D + 0.215060D+00 1.0000000 +end +basis "Ge_aug-pcSseg-0" SPHERICAL +Ge S + 0.388760D+05 0.536204D-02 + 0.584722D+04 0.403146D-01 + 0.132950D+04 0.184898D+00 + 0.373553D+03 0.500000D+00 + 0.119676D+03 0.489719D+00 +Ge S + 0.190606D+02 0.500000D+00 + 0.672259D+01 0.149933D+00 +Ge S + 0.287195D+01 0.500000D+00 + 0.117438D+01 0.281147D+00 +Ge S + 0.236642D+00 1.0000000 +Ge S + 0.899879D-01 1.0000000 +Ge S + 0.318010D-01 1.0000000 +Ge P + 0.518056D+04 0.116891D-02 + 0.797009D+03 0.215572D-01 + 0.187777D+03 0.154885D+00 + 0.587052D+02 0.500000D+00 + 0.205479D+02 0.634305D+00 +Ge P + 0.652477D+01 1.0000000 +Ge P + 0.220664D+01 1.0000000 +Ge P + 0.511000D+00 1.0000000 +Ge P + 0.122501D+00 1.0000000 +Ge P + 0.306250D-01 1.0000000 +Ge D + 0.432969D+02 0.649968D-01 + 0.118744D+02 0.287319D+00 + 0.370176D+01 0.500000D+00 + 0.103722D+01 0.400160D+00 +Ge D + 0.275200D+00 1.0000000 +end +basis "As_aug-pcSseg-0" SPHERICAL +As S + 0.414573D+05 0.534934D-02 + 0.623549D+04 0.402244D-01 + 0.141782D+04 0.184604D+00 + 0.398438D+03 0.500000D+00 + 0.127741D+03 0.491216D+00 +As S + 0.203742D+02 0.500000D+00 + 0.716240D+01 0.148407D+00 +As S + 0.309741D+01 0.500000D+00 + 0.128955D+01 0.273740D+00 +As S + 0.284271D+00 1.0000000 +As S + 0.109343D+00 1.0000000 +As S + 0.390540D-01 1.0000000 +As P + 0.556818D+04 0.115805D-02 + 0.856643D+03 0.213881D-01 + 0.201893D+03 0.154166D+00 + 0.631826D+02 0.500000D+00 + 0.221628D+02 0.636958D+00 +As P + 0.707183D+01 1.0000000 +As P + 0.241602D+01 1.0000000 +As P + 0.557000D+00 1.0000000 +As P + 0.148522D+00 1.0000000 +As P + 0.375980D-01 1.0000000 +As D + 0.489627D+02 0.619762D-01 + 0.135260D+02 0.280283D+00 + 0.427883D+01 0.500000D+00 + 0.123949D+01 0.391598D+00 +As D + 0.339390D+00 1.0000000 +end +basis "Se_aug-pcSseg-0" SPHERICAL +Se S + 0.441241D+05 0.533714D-02 + 0.663647D+04 0.401393D-01 + 0.150900D+04 0.184329D+00 + 0.424133D+03 0.500000D+00 + 0.136076D+03 0.492651D+00 +Se S + 0.217310D+02 0.500000D+00 + 0.761347D+01 0.146990D+00 +Se S + 0.333225D+01 0.500000D+00 + 0.140837D+01 0.264638D+00 +Se S + 0.336699D+00 1.0000000 +Se S + 0.129977D+00 1.0000000 +Se S + 0.465790D-01 1.0000000 +Se P + 0.596914D+04 0.114802D-02 + 0.918330D+03 0.212313D-01 + 0.216497D+03 0.153495D+00 + 0.678177D+02 0.500000D+00 + 0.238370D+02 0.639381D+00 +Se P + 0.763937D+01 1.0000000 +Se P + 0.263778D+01 1.0000000 +Se P + 0.608000D+00 1.0000000 +Se P + 0.166809D+00 1.0000000 +Se P + 0.433850D-01 1.0000000 +Se D + 0.548664D+02 0.594593D-01 + 0.152510D+02 0.274341D+00 + 0.488382D+01 0.500000D+00 + 0.145378D+01 0.384935D+00 +Se D + 0.408430D+00 1.0000000 +end +basis "Br_aug-pcSseg-0" SPHERICAL +Br S + 0.468800D+05 0.532523D-02 + 0.705094D+04 0.400548D-01 + 0.160327D+04 0.184052D+00 + 0.450699D+03 0.500000D+00 + 0.144692D+03 0.494110D+00 +Br S + 0.231311D+02 0.500000D+00 + 0.807598D+01 0.145679D+00 +Br S + 0.357717D+01 0.500000D+00 + 0.152961D+01 0.254553D+00 +Br S + 0.392431D+00 1.0000000 +Br S + 0.152005D+00 1.0000000 +Br S + 0.546450D-01 1.0000000 +Br P + 0.638732D+04 0.113812D-02 + 0.982665D+03 0.210755D-01 + 0.231731D+03 0.152818D+00 + 0.726558D+02 0.500000D+00 + 0.255881D+02 0.642077D+00 +Br P + 0.823605D+01 1.0000000 +Br P + 0.287693D+01 1.0000000 +Br P + 0.662528D+00 1.0000000 +Br P + 0.187299D+00 1.0000000 +Br P + 0.501160D-01 1.0000000 +Br D + 0.609727D+02 0.573683D-01 + 0.170383D+02 0.269369D+00 + 0.551215D+01 0.500000D+00 + 0.167805D+01 0.379195D+00 +Br D + 0.481530D+00 1.0000000 +end +basis "Kr_aug-pcSseg-0" SPHERICAL +Kr S + 0.497248D+05 0.531340D-02 + 0.747870D+04 0.399721D-01 + 0.170053D+04 0.183783D+00 + 0.478101D+03 0.500000D+00 + 0.153581D+03 0.495533D+00 +Kr S + 0.245749D+02 0.500000D+00 + 0.855004D+01 0.144476D+00 +Kr S + 0.383300D+01 0.500000D+00 + 0.165396D+01 0.244341D+00 +Kr S + 0.451718D+00 1.0000000 +Kr S + 0.175172D+00 1.0000000 +Kr S + 0.630410D-01 1.0000000 +Kr P + 0.682266D+04 0.112843D-02 + 0.104964D+04 0.209225D-01 + 0.247593D+03 0.152145D+00 + 0.776977D+02 0.500000D+00 + 0.274168D+02 0.645004D+00 +Kr P + 0.886134D+01 1.0000000 +Kr P + 0.313353D+01 1.0000000 +Kr P + 0.722266D+00 1.0000000 +Kr P + 0.209422D+00 1.0000000 +Kr P + 0.573940D-01 1.0000000 +Kr D + 0.672956D+02 0.555939D-01 + 0.188916D+02 0.265131D+00 + 0.616528D+01 0.500000D+00 + 0.191274D+01 0.374207D+00 +Kr D + 0.558750D+00 1.0000000 +end diff --git a/src/basis/libraries/aug-pcsseg-1 b/src/basis/libraries/aug-pcsseg-1 new file mode 100644 index 0000000000..56169b5ef2 --- /dev/null +++ b/src/basis/libraries/aug-pcsseg-1 @@ -0,0 +1,1558 @@ +# aug-pcSseg-1 EMSL Basis Set Exchange Library 9/22/15 11:34 AM +# Elements References +# -------- ---------- +# H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr: Frank Jensen, Segmented Contracted Basis Sets Optimized for Nuclear Magnetic Shielding, J. Chem. Theory Comp. 11, 132 (2015). +# + + + +basis "H_aug-pcSseg-1" SPHERICAL +H S + 0.122518D+02 0.233371D-01 + 0.186871D+01 0.159150D+00 + 0.418208D+00 0.500000D+00 +H S + 0.106100D+00 1.0000000 +H S + 0.265250D-01 1.0000000 +H P + 0.900000D+01 0.203780D-01 + 0.100000D+01 0.500000D+00 +H P + 0.795750D-01 1.0000000 +end +basis "He_aug-pcSseg-1" SPHERICAL +He S + 0.368654D+02 0.273556D-01 + 0.558021D+01 0.174855D+00 + 0.119170D+01 0.500000D+00 +He S + 0.268925D+00 1.0000000 +He S + 0.672310D-01 1.0000000 +He P + 0.130500D+02 0.276820D-01 + 0.145000D+01 0.500000D+00 +He P + 0.201690D+00 1.0000000 +end +basis "Li_aug-pcSseg-1" SPHERICAL +Li S + 0.266550D+03 0.692856D-02 + 0.401783D+02 0.510275D-01 + 0.911212D+01 0.213471D+00 + 0.245522D+01 0.500000D+00 + 0.694841D+00 0.458402D+00 +Li S + 0.770103D+00 -0.703100D-01 + 0.778623D-01 0.500000D+00 +Li S + 0.284580D-01 1.0000000 +Li S + 0.969260D-02 1.0000000 +Li P + 0.745603D+01 0.474045D-01 + 0.114709D+01 0.500000D+00 +Li P + 0.213473D+00 1.0000000 +Li P + 0.477472D-01 1.0000000 +Li P + 0.290780D-01 1.0000000 +end +basis "Be_aug-pcSseg-1" SPHERICAL +Be S + 0.513214D+03 0.644549D-02 + 0.773054D+02 0.477643D-01 + 0.175526D+02 0.205052D+00 + 0.479646D+01 0.500000D+00 + 0.139666D+01 0.472486D+00 +Be S + 0.196613D+01 -0.693660D-01 + 0.176151D+00 0.500000D+00 +Be S + 0.577841D-01 1.0000000 +Be S + 0.177880D-01 1.0000000 +Be P + 0.116645D+02 0.457034D-01 + 0.179454D+01 0.500000D+00 +Be P + 0.341727D+00 1.0000000 +Be P + 0.758162D-01 1.0000000 +Be P + 0.533650D-01 1.0000000 +end +basis "B_aug-pcSseg-1" SPHERICAL +B S + 0.838694D+03 0.619052D-02 + 0.126282D+03 0.460299D-01 + 0.286810D+02 0.200656D+00 + 0.788757D+01 0.500000D+00 + 0.233465D+01 0.477076D+00 +B S + 0.345968D+01 -0.703405D-01 + 0.317058D+00 0.500000D+00 +B S + 0.993303D-01 1.0000000 +B S + 0.292840D-01 1.0000000 +B P + 0.379997D+02 0.652926D-02 + 0.584610D+01 0.927467D-01 + 0.120682D+01 0.500000D+00 +B P + 0.327997D+00 1.0000000 +B P + 0.864963D-01 1.0000000 +B P + 0.216670D-01 1.0000000 +B D + 0.700000D+00 1.0000000 +B D + 0.650020D-01 1.0000000 +end +basis "C_aug-pcSseg-1" SPHERICAL +C S + 0.124320D+04 0.603366D-02 + 0.187145D+03 0.449576D-01 + 0.425126D+02 0.197901D+00 + 0.117393D+02 0.500000D+00 + 0.350548D+01 0.480364D+00 +C S + 0.539089D+01 -0.703980D-01 + 0.493341D+00 0.500000D+00 +C S + 0.149741D+00 1.0000000 +C S + 0.428490D-01 1.0000000 +C P + 0.596736D+02 0.629939D-02 + 0.918056D+01 0.924897D-01 + 0.193658D+01 0.500000D+00 +C P + 0.526296D+00 1.0000000 +C P + 0.136319D+00 1.0000000 +C P + 0.340800D-01 1.0000000 +C D + 0.800000D+00 1.0000000 +C D + 0.102240D+00 1.0000000 +end +basis "N_aug-pcSseg-1" SPHERICAL +N S + 0.172632D+04 0.593077D-02 + 0.259827D+03 0.442539D-01 + 0.590335D+02 0.196096D+00 + 0.163509D+02 0.500000D+00 + 0.491084D+01 0.482987D+00 +N S + 0.775894D+01 -0.703356D-01 + 0.705573D+00 0.500000D+00 +N S + 0.209286D+00 1.0000000 +N S + 0.586020D-01 1.0000000 +N P + 0.856986D+02 0.615630D-02 + 0.131844D+02 0.922010D-01 + 0.281860D+01 0.500000D+00 +N P + 0.765571D+00 1.0000000 +N P + 0.195949D+00 1.0000000 +N P + 0.489870D-01 1.0000000 +N D + 0.900000D+00 1.0000000 +N D + 0.146960D+00 1.0000000 +end +basis "O_aug-pcSseg-1" SPHERICAL +O S + 0.228864D+04 0.585468D-02 + 0.344416D+03 0.437333D-01 + 0.782538D+02 0.194796D+00 + 0.217195D+02 0.500000D+00 + 0.655907D+01 0.484614D+00 +O S + 0.104656D+02 -0.713343D-01 + 0.964351D+00 0.500000D+00 +O S + 0.285127D+00 1.0000000 +O S + 0.795960D-01 1.0000000 +O P + 0.110884D+03 0.627538D-02 + 0.170590D+02 0.943170D-01 + 0.368999D+01 0.500000D+00 +O P + 0.992996D+00 1.0000000 +O P + 0.244924D+00 1.0000000 +O P + 0.612310D-01 1.0000000 +O D + 0.100000D+01 1.0000000 +O D + 0.183690D+00 1.0000000 +end +basis "F_aug-pcSseg-1" SPHERICAL +F S + 0.293155D+04 0.579504D-02 + 0.441125D+03 0.433238D-01 + 0.100232D+03 0.193739D+00 + 0.278655D+02 0.500000D+00 + 0.844470D+01 0.486420D+00 +F S + 0.136123D+02 -0.719785D-01 + 0.126122D+01 0.500000D+00 +F S + 0.370800D+00 1.0000000 +F S + 0.102960D+00 1.0000000 +F P + 0.142548D+03 0.627833D-02 + 0.219305D+02 0.951660D-01 + 0.478552D+01 0.500000D+00 +F P + 0.128378D+01 1.0000000 +F P + 0.311558D+00 1.0000000 +F P + 0.778900D-01 1.0000000 +F D + 0.110000D+01 1.0000000 +F D + 0.233670D+00 1.0000000 +end +basis "Ne_aug-pcSseg-1" SPHERICAL +Ne S + 0.365269D+04 0.575083D-02 + 0.549598D+03 0.430203D-01 + 0.124889D+03 0.192958D+00 + 0.347693D+02 0.500000D+00 + 0.105643D+02 0.487878D+00 +Ne S + 0.172034D+02 -0.722200D-01 + 0.159348D+01 0.500000D+00 +Ne S + 0.464939D+00 1.0000000 +Ne S + 0.128180D+00 1.0000000 +Ne P + 0.179125D+03 0.625061D-02 + 0.275577D+02 0.954754D-01 + 0.605034D+01 0.500000D+00 +Ne P + 0.162110D+01 1.0000000 +Ne P + 0.390181D+00 1.0000000 +Ne P + 0.975450D-01 1.0000000 +Ne D + 0.120000D+01 1.0000000 +Ne D + 0.292640D+00 1.0000000 +end +basis "Na_aug-pcSseg-1" SPHERICAL +Na S + 0.219036D+05 0.796012D-03 + 0.328624D+04 0.614434D-02 + 0.748016D+03 0.313507D-01 + 0.211598D+03 0.119245D+00 + 0.684819D+02 0.324337D+00 + 0.242414D+02 0.500000D+00 + 0.890835D+01 0.277280D+00 +Na S + 0.209903D+02 -0.780809D-01 + 0.200831D+01 0.527383D+00 + 0.637279D+00 0.500000D+00 +Na S + 0.587726D-01 1.0000000 +Na S + 0.233057D-01 1.0000000 +Na S + 0.856260D-02 1.0000000 +Na P + 0.882297D+03 0.432459D-03 + 0.135738D+03 0.804650D-02 + 0.316045D+02 0.615841D-01 + 0.968275D+01 0.234223D+00 + 0.336969D+01 0.500000D+00 +Na P + 0.117061D+01 1.0000000 +Na P + 0.376739D+00 1.0000000 +Na P + 0.750000D-01 1.0000000 +Na P + 0.187500D-01 1.0000000 +end +basis "Mg_aug-pcSseg-1" SPHERICAL +Mg S + 0.264576D+05 0.783649D-03 + 0.396929D+04 0.604998D-02 + 0.903446D+03 0.308916D-01 + 0.255556D+03 0.117807D+00 + 0.827415D+02 0.322294D+00 + 0.293478D+02 0.500000D+00 + 0.108238D+02 0.282422D+00 +Mg S + 0.251406D+02 -0.786240D-01 + 0.249250D+01 0.518640D+00 + 0.844000D+00 0.500000D+00 +Mg S + 0.999808D-01 1.0000000 +Mg S + 0.359920D-01 1.0000000 +Mg S + 0.120870D-01 1.0000000 +Mg P + 0.115553D+04 0.394937D-03 + 0.177774D+03 0.742446D-02 + 0.414783D+02 0.578578D-01 + 0.128188D+02 0.225242D+00 + 0.451684D+01 0.500000D+00 +Mg P + 0.161289D+01 1.0000000 +Mg P + 0.545656D+00 1.0000000 +Mg P + 0.135000D+00 1.0000000 +Mg P + 0.337500D-01 1.0000000 +end +basis "Al_aug-pcSseg-1" SPHERICAL +Al S + 0.314940D+05 0.772030D-03 + 0.472477D+04 0.596120D-02 + 0.107542D+04 0.304545D-01 + 0.304207D+03 0.116415D+00 + 0.985271D+02 0.320190D+00 + 0.350075D+02 0.500000D+00 + 0.129513D+02 0.287564D+00 +Al S + 0.297119D+02 -0.804899D-01 + 0.302931D+01 0.521255D+00 + 0.107947D+01 0.500000D+00 +Al S + 0.155844D+00 1.0000000 +Al S + 0.558064D-01 1.0000000 +Al S + 0.186480D-01 1.0000000 +Al P + 0.165426D+04 0.329405D-03 + 0.254501D+03 0.629777D-02 + 0.595285D+02 0.505884D-01 + 0.187001D+02 0.205278D+00 + 0.673575D+01 0.500000D+00 +Al P + 0.250532D+01 1.0000000 +Al P + 0.908821D+00 1.0000000 +Al P + 0.208782D+00 1.0000000 +Al P + 0.571447D-01 1.0000000 +Al P + 0.148290D-01 1.0000000 +Al D + 0.400000D+00 1.0000000 +Al D + 0.444870D-01 1.0000000 +end +basis "Si_aug-pcSseg-1" SPHERICAL +Si S + 0.369702D+05 0.762250D-03 + 0.554646D+04 0.588575D-02 + 0.126245D+04 0.300855D-01 + 0.357101D+03 0.115237D+00 + 0.115691D+03 0.318399D+00 + 0.411635D+02 0.500000D+00 + 0.152700D+02 0.291837D+00 +Si S + 0.347108D+02 -0.827754D-01 + 0.361250D+01 0.531269D+00 + 0.133634D+01 0.500000D+00 +Si S + 0.218491D+00 1.0000000 +Si S + 0.775206D-01 1.0000000 +Si S + 0.256820D-01 1.0000000 +Si P + 0.202448D+04 0.314741D-03 + 0.311458D+03 0.604522D-02 + 0.729687D+02 0.489348D-01 + 0.230183D+02 0.201434D+00 + 0.833689D+01 0.500000D+00 +Si P + 0.314203D+01 1.0000000 +Si P + 0.117179D+01 1.0000000 +Si P + 0.292448D+00 1.0000000 +Si P + 0.828234D-01 1.0000000 +Si P + 0.221990D-01 1.0000000 +Si D + 0.450000D+00 1.0000000 +Si D + 0.665960D-01 1.0000000 +end +basis "P_aug-pcSseg-1" SPHERICAL +P S + 0.429350D+05 0.752785D-03 + 0.644096D+04 0.581373D-02 + 0.146593D+04 0.297343D-01 + 0.414633D+03 0.114103D+00 + 0.134352D+03 0.316639D+00 + 0.478530D+02 0.500000D+00 + 0.177901D+02 0.295746D+00 +P S + 0.401290D+02 -0.851856D-01 + 0.424426D+01 0.544565D+00 + 0.161512D+01 0.500000D+00 +P S + 0.288756D+00 1.0000000 +P S + 0.101283D+00 1.0000000 +P S + 0.331970D-01 1.0000000 +P P + 0.239396D+04 0.307025D-03 + 0.368301D+03 0.591245D-02 + 0.863905D+02 0.480852D-01 + 0.273110D+02 0.199862D+00 + 0.992546D+01 0.500000D+00 +P P + 0.377674D+01 1.0000000 +P P + 0.143914D+01 1.0000000 +P P + 0.386654D+00 1.0000000 +P P + 0.111644D+00 1.0000000 +P P + 0.304770D-01 1.0000000 +P D + 0.500000D+00 1.0000000 +P D + 0.914300D-01 1.0000000 +end +basis "S_aug-pcSseg-1" SPHERICAL +S S + 0.492971D+05 0.745668D-03 + 0.739548D+04 0.575894D-02 + 0.168319D+04 0.294645D-01 + 0.476105D+03 0.113226D+00 + 0.154315D+03 0.315276D+00 + 0.550214D+02 0.500000D+00 + 0.204998D+02 0.298998D+00 +S S + 0.459609D+02 -0.875226D-01 + 0.492669D+01 0.558836D+00 + 0.191703D+01 0.500000D+00 +S S + 0.368255D+00 1.0000000 +S S + 0.129006D+00 1.0000000 +S S + 0.422340D-01 1.0000000 +S P + 0.261711D+04 0.317818D-03 + 0.402633D+03 0.610879D-02 + 0.945000D+02 0.495016D-01 + 0.298029D+02 0.204967D+00 + 0.108063D+02 0.500000D+00 +S P + 0.411577D+01 1.0000000 +S P + 0.158753D+01 1.0000000 +S P + 0.464477D+00 1.0000000 +S P + 0.132000D+00 1.0000000 +S P + 0.354960D-01 1.0000000 +S D + 0.550000D+00 1.0000000 +S D + 0.106490D+00 1.0000000 +end +basis "Cl_aug-pcSseg-1" SPHERICAL +Cl S + 0.560994D+05 0.739546D-03 + 0.841587D+04 0.571202D-02 + 0.191547D+04 0.292323D-01 + 0.541853D+03 0.112459D+00 + 0.175685D+03 0.314046D+00 + 0.627047D+02 0.500000D+00 + 0.234082D+02 0.301981D+00 +Cl S + 0.522083D+02 -0.898067D-01 + 0.565919D+01 0.573660D+00 + 0.224102D+01 0.500000D+00 +Cl S + 0.456248D+00 1.0000000 +Cl S + 0.159554D+00 1.0000000 +Cl S + 0.521500D-01 1.0000000 +Cl P + 0.282726D+04 0.330198D-03 + 0.434964D+03 0.633287D-02 + 0.102165D+03 0.510518D-01 + 0.321545D+02 0.210174D+00 + 0.116187D+02 0.500000D+00 +Cl P + 0.441005D+01 1.0000000 +Cl P + 0.168514D+01 1.0000000 +Cl P + 0.537066D+00 1.0000000 +Cl P + 0.154770D+00 1.0000000 +Cl P + 0.421710D-01 1.0000000 +Cl D + 0.600000D+00 1.0000000 +Cl D + 0.126510D+00 1.0000000 +end +basis "Ar_aug-pcSseg-1" SPHERICAL +Ar S + 0.634058D+05 0.733149D-03 + 0.951181D+04 0.566304D-02 + 0.216487D+04 0.289918D-01 + 0.612386D+03 0.111675D+00 + 0.198580D+03 0.312797D+00 + 0.709250D+02 0.500000D+00 + 0.265180D+02 0.304747D+00 +Ar S + 0.588691D+02 -0.920084D-01 + 0.644217D+01 0.588503D+00 + 0.258701D+01 0.500000D+00 +Ar S + 0.552622D+00 1.0000000 +Ar S + 0.192427D+00 1.0000000 +Ar S + 0.626420D-01 1.0000000 +Ar P + 0.308664D+04 0.338048D-03 + 0.474868D+03 0.647620D-02 + 0.111633D+03 0.520317D-01 + 0.351139D+02 0.213512D+00 + 0.126630D+02 0.500000D+00 +Ar P + 0.479610D+01 1.0000000 +Ar P + 0.179739D+01 1.0000000 +Ar P + 0.607483D+00 1.0000000 +Ar P + 0.178842D+00 1.0000000 +Ar P + 0.497230D-01 1.0000000 +Ar D + 0.650000D+00 1.0000000 +Ar D + 0.149170D+00 1.0000000 +end +basis "K_aug-pcSseg-1" SPHERICAL +K S + 0.316128D+05 0.192539D-02 + 0.474738D+04 0.147466D-01 + 0.108043D+04 0.728766D-01 + 0.304905D+03 0.250442D+00 + 0.987833D+02 0.500000D+00 + 0.337024D+02 0.375710D+00 +K S + 0.654782D+02 -0.840987D-01 + 0.748392D+01 0.500000D+00 + 0.320390D+01 0.463897D+00 + 0.102492D+01 0.508319D-01 +K S + 0.647085D+00 0.500000D+00 + 0.230286D+00 0.195300D+00 +K S + 0.375852D-01 1.0000000 +K S + 0.141834D-01 1.0000000 +K S + 0.497670D-02 1.0000000 +K P + 0.383800D+04 0.305590D-03 + 0.590462D+03 0.589860D-02 + 0.138921D+03 0.481396D-01 + 0.439759D+02 0.202660D+00 + 0.160211D+02 0.500000D+00 +K P + 0.617957D+01 1.0000000 +K P + 0.242323D+01 1.0000000 +K P + 0.822299D+00 1.0000000 +K P + 0.259035D+00 1.0000000 +K P + 0.496000D-01 1.0000000 +K P + 0.124000D-01 1.0000000 +K D + 0.665202D+01 0.129149D+00 + 0.161238D+01 0.500000D+00 +K D + 0.429003D+00 1.0000000 +K D + 0.973407D-01 1.0000000 +K D + 0.243350D-01 1.0000000 +end +basis "Ca_aug-pcSseg-1" SPHERICAL +Ca S + 0.352777D+05 0.191272D-02 + 0.529766D+04 0.146519D-01 + 0.120565D+04 0.724606D-01 + 0.340280D+03 0.249542D+00 + 0.110327D+03 0.500000D+00 + 0.376886D+02 0.378880D+00 +Ca S + 0.729156D+02 -0.831354D-01 + 0.838557D+01 0.500000D+00 + 0.362663D+01 0.456000D+00 + 0.113034D+01 0.506177D-01 +Ca S + 0.777488D+00 0.500000D+00 + 0.300122D+00 0.198780D+00 +Ca S + 0.610886D-01 1.0000000 +Ca S + 0.232493D-01 1.0000000 +Ca S + 0.822240D-02 1.0000000 +Ca P + 0.463019D+04 0.283668D-03 + 0.712336D+03 0.550469D-02 + 0.167732D+03 0.454136D-01 + 0.533429D+02 0.194949D+00 + 0.195653D+02 0.500000D+00 +Ca P + 0.763854D+01 1.0000000 +Ca P + 0.306507D+01 1.0000000 +Ca P + 0.104895D+01 1.0000000 +Ca P + 0.346526D+00 1.0000000 +Ca P + 0.668000D-01 1.0000000 +Ca P + 0.167000D-01 1.0000000 +Ca D + 0.830114D+01 0.126032D+00 + 0.204947D+01 0.500000D+00 +Ca D + 0.561615D+00 1.0000000 +Ca D + 0.132559D+00 1.0000000 +Ca D + 0.331400D-01 1.0000000 +end +basis "Sc_aug-pcSseg-1" SPHERICAL +Sc S + 0.391019D+05 0.190342D-02 + 0.587187D+04 0.145824D-01 + 0.133631D+04 0.721564D-01 + 0.377193D+03 0.248907D+00 + 0.122367D+03 0.500000D+00 + 0.418513D+02 0.380992D+00 +Sc S + 0.808226D+02 -0.827634D-01 + 0.934895D+01 0.500000D+00 + 0.407644D+01 0.444982D+00 + 0.129160D+01 0.500934D-01 +Sc S + 0.905868D+00 0.500000D+00 + 0.350602D+00 0.202234D+00 +Sc S + 0.713593D-01 1.0000000 +Sc S + 0.269181D-01 1.0000000 +Sc S + 0.944170D-02 1.0000000 +Sc P + 0.522487D+04 0.277833D-03 + 0.803826D+03 0.540046D-02 + 0.189374D+03 0.447015D-01 + 0.603093D+02 0.193210D+00 + 0.221664D+02 0.500000D+00 +Sc P + 0.869039D+01 1.0000000 +Sc P + 0.350878D+01 1.0000000 +Sc P + 0.121803D+01 1.0000000 +Sc P + 0.405783D+00 1.0000000 +Sc P + 0.780000D-01 1.0000000 +Sc P + 0.195000D-01 1.0000000 +Sc D + 0.287045D+02 0.176635D-01 + 0.802170D+01 0.101759D+00 + 0.265583D+01 0.305587D+00 + 0.938740D+00 0.500000D+00 +Sc D + 0.310075D+00 1.0000000 +Sc D + 0.934946D-01 1.0000000 +Sc D + 0.265870D-01 1.0000000 +Sc F + 0.931000D+00 1.0000000 +Sc F + 0.780000D-01 1.0000000 +end +basis "Ti_aug-pcSseg-1" SPHERICAL +Ti S + 0.431217D+05 0.189506D-02 + 0.647542D+04 0.145199D-01 + 0.147365D+04 0.718831D-01 + 0.415993D+03 0.248339D+00 + 0.135027D+03 0.500000D+00 + 0.462319D+02 0.382871D+00 +Ti S + 0.891494D+02 -0.823932D-01 + 0.103668D+02 0.500000D+00 + 0.455092D+01 0.435267D+00 + 0.146251D+01 0.494971D-01 +Ti S + 0.104144D+01 0.500000D+00 + 0.405984D+00 0.207833D+00 +Ti S + 0.817618D-01 1.0000000 +Ti S + 0.309338D-01 1.0000000 +Ti S + 0.108800D-01 1.0000000 +Ti P + 0.584924D+04 0.272949D-03 + 0.899883D+03 0.531296D-02 + 0.212100D+03 0.441028D-01 + 0.676246D+02 0.191766D+00 + 0.248990D+02 0.500000D+00 +Ti P + 0.979624D+01 1.0000000 +Ti P + 0.397530D+01 1.0000000 +Ti P + 0.139508D+01 1.0000000 +Ti P + 0.468151D+00 1.0000000 +Ti P + 0.900000D-01 1.0000000 +Ti P + 0.225000D-01 1.0000000 +Ti D + 0.362238D+02 0.160786D-01 + 0.102124D+02 0.967203D-01 + 0.343925D+01 0.298113D+00 + 0.124897D+01 0.500000D+00 +Ti D + 0.429924D+00 1.0000000 +Ti D + 0.131721D+00 1.0000000 +Ti D + 0.380270D-01 1.0000000 +Ti F + 0.102500D+01 1.0000000 +Ti F + 0.900000D-01 1.0000000 +end +basis "V_aug-pcSseg-1" SPHERICAL +V S + 0.473311D+05 0.188778D-02 + 0.710748D+04 0.144653D-01 + 0.161748D+04 0.716446D-01 + 0.456627D+03 0.247846D+00 + 0.148287D+03 0.500000D+00 + 0.508244D+02 0.384471D+00 +V S + 0.979091D+02 -0.820959D-01 + 0.114388D+02 0.500000D+00 + 0.504667D+01 0.425986D+00 + 0.164987D+01 0.485597D-01 +V S + 0.118471D+01 0.500000D+00 + 0.462699D+00 0.215291D+00 +V S + 0.913843D-01 1.0000000 +V S + 0.344918D-01 1.0000000 +V S + 0.121050D-01 1.0000000 +V P + 0.648113D+04 0.269547D-03 + 0.997097D+03 0.525218D-02 + 0.235102D+03 0.436911D-01 + 0.750203D+02 0.190852D+00 + 0.276582D+02 0.500000D+00 +V P + 0.109102D+02 1.0000000 +V P + 0.444252D+01 1.0000000 +V P + 0.157227D+01 1.0000000 +V P + 0.528990D+00 1.0000000 +V P + 0.101000D+00 1.0000000 +V P + 0.252500D-01 1.0000000 +V D + 0.421982D+02 0.158371D-01 + 0.119617D+02 0.968211D-01 + 0.406721D+01 0.299226D+00 + 0.148987D+01 0.500000D+00 +V D + 0.517599D+00 1.0000000 +V D + 0.158984D+00 1.0000000 +V D + 0.460070D-01 1.0000000 +V F + 0.112700D+01 1.0000000 +V F + 0.101000D+00 1.0000000 +end +basis "Cr_aug-pcSseg-1" SPHERICAL +Cr S + 0.517154D+05 0.188210D-02 + 0.776583D+04 0.144226D-01 + 0.176733D+04 0.714573D-01 + 0.498983D+03 0.247464D+00 + 0.162124D+03 0.500000D+00 + 0.556257D+02 0.385807D+00 +Cr S + 0.107094D+03 -0.818400D-01 + 0.125651D+02 0.500000D+00 + 0.556555D+01 0.417624D+00 + 0.184957D+01 0.475968D-01 +Cr S + 0.133582D+01 0.500000D+00 + 0.522075D+00 0.222837D+00 +Cr S + 0.101132D+00 1.0000000 +Cr S + 0.379404D-01 1.0000000 +Cr S + 0.132400D-01 1.0000000 +Cr P + 0.713912D+04 0.266670D-03 + 0.109833D+04 0.520083D-02 + 0.259058D+03 0.433432D-01 + 0.827235D+02 0.190097D+00 + 0.305325D+02 0.500000D+00 +Cr P + 0.120700D+02 1.0000000 +Cr P + 0.492803D+01 1.0000000 +Cr P + 0.175545D+01 1.0000000 +Cr P + 0.591437D+00 1.0000000 +Cr P + 0.113000D+00 1.0000000 +Cr P + 0.282500D-01 1.0000000 +Cr D + 0.478920D+02 0.158977D-01 + 0.136337D+02 0.980452D-01 + 0.466841D+01 0.302328D+00 + 0.171717D+01 0.500000D+00 +Cr D + 0.598174D+00 1.0000000 +Cr D + 0.183039D+00 1.0000000 +Cr D + 0.527790D-01 1.0000000 +Cr F + 0.124000D+01 1.0000000 +Cr F + 0.113000D+00 1.0000000 +end +basis "Mn_aug-pcSseg-1" SPHERICAL +Mn S + 0.563228D+05 0.187564D-02 + 0.845756D+04 0.143746D-01 + 0.192472D+04 0.712472D-01 + 0.543438D+03 0.247029D+00 + 0.176629D+03 0.500000D+00 + 0.606530D+02 0.387114D+00 +Mn S + 0.116703D+03 -0.816209D-01 + 0.137458D+02 0.500000D+00 + 0.610683D+01 0.410075D+00 + 0.205997D+01 0.465684D-01 +Mn S + 0.149424D+01 0.500000D+00 + 0.583817D+00 0.230491D+00 +Mn S + 0.110571D+00 1.0000000 +Mn S + 0.412415D-01 1.0000000 +Mn S + 0.143150D-01 1.0000000 +Mn P + 0.782781D+04 0.264085D-03 + 0.120428D+04 0.515448D-02 + 0.284127D+03 0.430318D-01 + 0.907821D+02 0.189434D+00 + 0.335404D+02 0.500000D+00 +Mn P + 0.132838D+02 1.0000000 +Mn P + 0.543552D+01 1.0000000 +Mn P + 0.194499D+01 1.0000000 +Mn P + 0.655426D+00 1.0000000 +Mn P + 0.125000D+00 1.0000000 +Mn P + 0.312500D-01 1.0000000 +Mn D + 0.543935D+02 0.157347D-01 + 0.155491D+02 0.980587D-01 + 0.536115D+01 0.303221D+00 + 0.198356D+01 0.500000D+00 +Mn D + 0.695015D+00 1.0000000 +Mn D + 0.213292D+00 1.0000000 +Mn D + 0.616720D-01 1.0000000 +Mn F + 0.136400D+01 1.0000000 +Mn F + 0.125000D+00 1.0000000 +end +basis "Fe_aug-pcSseg-1" SPHERICAL +Fe S + 0.611165D+05 0.187010D-02 + 0.917731D+04 0.143331D-01 + 0.208848D+04 0.710668D-01 + 0.589696D+03 0.246663D+00 + 0.191730D+03 0.500000D+00 + 0.658926D+02 0.388259D+00 +Fe S + 0.126733D+03 -0.813904D-01 + 0.149790D+02 0.500000D+00 + 0.667178D+01 0.403189D+00 + 0.228162D+01 0.456041D-01 +Fe S + 0.166071D+01 0.500000D+00 + 0.649365D+00 0.235518D+00 +Fe S + 0.117741D+00 1.0000000 +Fe S + 0.427355D-01 1.0000000 +Fe S + 0.144620D-01 1.0000000 +Fe P + 0.856845D+04 0.261299D-03 + 0.131822D+04 0.510432D-02 + 0.311103D+03 0.426858D-01 + 0.994723D+02 0.188622D+00 + 0.367929D+02 0.500000D+00 +Fe P + 0.146010D+02 1.0000000 +Fe P + 0.598934D+01 1.0000000 +Fe P + 0.215086D+01 1.0000000 +Fe P + 0.726457D+00 1.0000000 +Fe P + 0.138000D+00 1.0000000 +Fe P + 0.345000D-01 1.0000000 +Fe D + 0.593103D+02 0.163520D-01 + 0.169916D+02 0.101815D+00 + 0.587822D+01 0.310494D+00 + 0.217030D+01 0.500000D+00 +Fe D + 0.754660D+00 1.0000000 +Fe D + 0.227909D+00 1.0000000 +Fe D + 0.649090D-01 1.0000000 +Fe F + 0.150000D+01 1.0000000 +Fe F + 0.138000D+00 1.0000000 +end +basis "Co_aug-pcSseg-1" SPHERICAL +Co S + 0.661042D+05 0.186498D-02 + 0.992613D+04 0.142950D-01 + 0.225884D+04 0.709016D-01 + 0.637811D+03 0.246333D+00 + 0.207436D+03 0.500000D+00 + 0.713450D+02 0.389257D+00 +Co S + 0.137187D+03 -0.811900D-01 + 0.162662D+02 0.500000D+00 + 0.725898D+01 0.396901D+00 + 0.251398D+01 0.446290D-01 +Co S + 0.183485D+01 0.500000D+00 + 0.717105D+00 0.241029D+00 +Co S + 0.124799D+00 1.0000000 +Co S + 0.442178D-01 1.0000000 +Co S + 0.146300D-01 1.0000000 +Co P + 0.933713D+04 0.258869D-03 + 0.143648D+04 0.506042D-02 + 0.339092D+03 0.423871D-01 + 0.108483D+03 0.187945D+00 + 0.401655D+02 0.500000D+00 +Co P + 0.159669D+02 1.0000000 +Co P + 0.656305D+01 1.0000000 +Co P + 0.236325D+01 1.0000000 +Co P + 0.798876D+00 1.0000000 +Co P + 0.151000D+00 1.0000000 +Co P + 0.377500D-01 1.0000000 +Co D + 0.655299D+02 0.165138D-01 + 0.188212D+02 0.103347D+00 + 0.653978D+01 0.313551D+00 + 0.241887D+01 0.500000D+00 +Co D + 0.840384D+00 1.0000000 +Co D + 0.252579D+00 1.0000000 +Co D + 0.716090D-01 1.0000000 +Co F + 0.165000D+01 1.0000000 +Co F + 0.151000D+00 1.0000000 +end +basis "Ni_aug-pcSseg-1" SPHERICAL +Ni S + 0.712776D+05 0.186062D-02 + 0.107030D+05 0.142622D-01 + 0.243563D+04 0.707583D-01 + 0.687764D+03 0.246039D+00 + 0.223754D+03 0.500000D+00 + 0.770149D+02 0.390178D+00 +Ni S + 0.148063D+03 -0.810299D-01 + 0.176085D+02 0.500000D+00 + 0.787091D+01 0.391326D+00 + 0.275887D+01 0.437689D-01 +Ni S + 0.201683D+01 0.500000D+00 + 0.787314D+00 0.246274D+00 +Ni S + 0.132475D+00 1.0000000 +Ni S + 0.460546D-01 1.0000000 +Ni S + 0.149700D-01 1.0000000 +Ni P + 0.101365D+05 0.256694D-03 + 0.155947D+04 0.502128D-02 + 0.368222D+03 0.421153D-01 + 0.117869D+03 0.187321D+00 + 0.436793D+02 0.500000D+00 +Ni P + 0.173900D+02 1.0000000 +Ni P + 0.716086D+01 1.0000000 +Ni P + 0.258400D+01 1.0000000 +Ni P + 0.873795D+00 1.0000000 +Ni P + 0.165000D+00 1.0000000 +Ni P + 0.412500D-01 1.0000000 +Ni D + 0.719340D+02 0.166761D-01 + 0.207091D+02 0.104771D+00 + 0.722211D+01 0.316425D+00 + 0.267409D+01 0.500000D+00 +Ni D + 0.927985D+00 1.0000000 +Ni D + 0.277485D+00 1.0000000 +Ni D + 0.782910D-01 1.0000000 +Ni F + 0.181500D+01 1.0000000 +Ni F + 0.165000D+00 1.0000000 +end +basis "Cu_aug-pcSseg-1" SPHERICAL +Cu S + 0.766434D+05 0.185667D-02 + 0.115087D+05 0.142325D-01 + 0.261900D+04 0.706267D-01 + 0.739592D+03 0.245769D+00 + 0.240688D+03 0.500000D+00 + 0.829016D+02 0.391023D+00 +Cu S + 0.159362D+03 -0.808960D-01 + 0.190056D+02 0.500000D+00 + 0.850680D+01 0.386348D+00 + 0.301390D+01 0.429900D-01 +Cu S + 0.220678D+01 0.500000D+00 + 0.860259D+00 0.251263D+00 +Cu S + 0.140800D+00 1.0000000 +Cu S + 0.482331D-01 1.0000000 +Cu S + 0.154640D-01 1.0000000 +Cu P + 0.109695D+05 0.254645D-03 + 0.168761D+04 0.498470D-02 + 0.398546D+03 0.418661D-01 + 0.127635D+03 0.186756D+00 + 0.473370D+02 0.500000D+00 +Cu P + 0.188716D+02 1.0000000 +Cu P + 0.778334D+01 1.0000000 +Cu P + 0.281326D+01 1.0000000 +Cu P + 0.951337D+00 1.0000000 +Cu P + 0.180000D+00 1.0000000 +Cu P + 0.450000D-01 1.0000000 +Cu D + 0.784801D+02 0.168618D-01 + 0.226413D+02 0.106222D+00 + 0.792100D+01 0.319284D+00 + 0.293463D+01 0.500000D+00 +Cu D + 0.101696D+01 1.0000000 +Cu D + 0.302410D+00 1.0000000 +Cu D + 0.848790D-01 1.0000000 +Cu F + 0.199700D+01 1.0000000 +Cu F + 0.180000D+00 1.0000000 +end +basis "Zn_aug-pcSseg-1" SPHERICAL +Zn S + 0.821882D+05 0.185336D-02 + 0.123412D+05 0.142080D-01 + 0.280844D+04 0.705201D-01 + 0.793134D+03 0.245558D+00 + 0.258191D+03 0.500000D+00 + 0.889941D+02 0.391713D+00 +Zn S + 0.171084D+03 -0.807709D-01 + 0.204559D+02 0.500000D+00 + 0.916434D+01 0.381695D+00 + 0.327892D+01 0.421722D-01 +Zn S + 0.240405D+01 0.500000D+00 + 0.935180D+00 0.256188D+00 +Zn S + 0.148956D+00 1.0000000 +Zn S + 0.504358D-01 1.0000000 +Zn S + 0.159940D-01 1.0000000 +Zn P + 0.118335D+05 0.252805D-03 + 0.182054D+04 0.495110D-02 + 0.430021D+03 0.416354D-01 + 0.137772D+03 0.186234D+00 + 0.511331D+02 0.500000D+00 +Zn P + 0.204087D+02 1.0000000 +Zn P + 0.842852D+01 1.0000000 +Zn P + 0.304974D+01 1.0000000 +Zn P + 0.103067D+01 1.0000000 +Zn P + 0.195000D+00 1.0000000 +Zn P + 0.487500D-01 1.0000000 +Zn D + 0.855731D+02 0.169409D-01 + 0.247392D+02 0.107081D+00 + 0.868190D+01 0.321154D+00 + 0.322065D+01 0.500000D+00 +Zn D + 0.111613D+01 1.0000000 +Zn D + 0.331084D+00 1.0000000 +Zn D + 0.927110D-01 1.0000000 +Zn F + 0.219600D+01 1.0000000 +Zn F + 0.195000D+00 1.0000000 +end +basis "Ga_aug-pcSseg-1" SPHERICAL +Ga S + 0.880370D+05 0.184792D-02 + 0.132193D+05 0.141672D-01 + 0.300821D+04 0.703411D-01 + 0.849555D+03 0.245170D+00 + 0.276627D+03 0.500000D+00 + 0.954021D+02 0.393020D+00 +Ga S + 0.183188D+03 -0.804690D-01 + 0.219560D+02 0.500000D+00 + 0.985114D+01 0.378451D+00 + 0.348510D+01 0.422634D-01 +Ga S + 0.260742D+01 0.500000D+00 + 0.103643D+01 0.254718D+00 +Ga S + 0.188486D+00 1.0000000 +Ga S + 0.663103D-01 1.0000000 +Ga S + 0.217950D-01 1.0000000 +Ga P + 0.147583D+05 0.224515D-03 + 0.227051D+04 0.442538D-02 + 0.536782D+03 0.377145D-01 + 0.172852D+03 0.173937D+00 + 0.645850D+02 0.500000D+00 +Ga P + 0.261086D+02 1.0000000 +Ga P + 0.110052D+02 1.0000000 +Ga P + 0.396779D+01 1.0000000 +Ga P + 0.140669D+01 1.0000000 +Ga P + 0.299200D+00 1.0000000 +Ga P + 0.733630D-01 1.0000000 +Ga P + 0.183410D-01 1.0000000 +Ga D + 0.101281D+03 0.153819D-01 + 0.294141D+02 0.100582D+00 + 0.104458D+02 0.312506D+00 + 0.396319D+01 0.510719D+00 + 0.142815D+01 0.500000D+00 +Ga D + 0.453687D+00 1.0000000 +Ga D + 0.151000D+00 1.0000000 +Ga D + 0.471210D-01 1.0000000 +end +basis "Ge_aug-pcSseg-1" SPHERICAL +Ge S + 0.940750D+05 0.184313D-02 + 0.141259D+05 0.141311D-01 + 0.321453D+04 0.701809D-01 + 0.907858D+03 0.244816D+00 + 0.295690D+03 0.500000D+00 + 0.102033D+03 0.394240D+00 +Ge S + 0.195700D+03 -0.801708D-01 + 0.235087D+02 0.500000D+00 + 0.105661D+02 0.375364D+00 + 0.370547D+01 0.426290D-01 +Ge S + 0.281813D+01 0.500000D+00 + 0.114053D+01 0.248797D+00 +Ge S + 0.230928D+00 1.0000000 +Ge S + 0.827973D-01 1.0000000 +Ge S + 0.277000D-01 1.0000000 +Ge P + 0.161091D+05 0.220354D-03 + 0.247832D+04 0.434781D-02 + 0.586047D+03 0.371371D-01 + 0.188847D+03 0.172234D+00 + 0.706328D+02 0.500000D+00 +Ge P + 0.286084D+02 1.0000000 +Ge P + 0.120892D+02 1.0000000 +Ge P + 0.437604D+01 1.0000000 +Ge P + 0.157638D+01 1.0000000 +Ge P + 0.342973D+00 1.0000000 +Ge P + 0.938118D-01 1.0000000 +Ge P + 0.243290D-01 1.0000000 +Ge D + 0.117163D+03 0.138385D-01 + 0.341547D+02 0.928186D-01 + 0.122438D+02 0.296360D+00 + 0.471988D+01 0.502921D+00 + 0.174982D+01 0.500000D+00 +Ge D + 0.581837D+00 1.0000000 +Ge D + 0.194000D+00 1.0000000 +Ge D + 0.606410D-01 1.0000000 +end +basis "As_aug-pcSseg-1" SPHERICAL +As S + 0.100324D+06 0.183850D-02 + 0.150639D+05 0.140967D-01 + 0.342796D+04 0.700273D-01 + 0.968173D+03 0.244475D+00 + 0.315417D+03 0.500000D+00 + 0.108898D+03 0.395450D+00 +As S + 0.208618D+03 -0.798781D-01 + 0.251147D+02 0.500000D+00 + 0.113072D+02 0.372569D+00 + 0.392952D+01 0.431529D-01 +As S + 0.303724D+01 0.500000D+00 + 0.124684D+01 0.240180D+00 +As S + 0.276434D+00 1.0000000 +As S + 0.998483D-01 1.0000000 +As S + 0.336350D-01 1.0000000 +As P + 0.175122D+05 0.216613D-03 + 0.269418D+04 0.427729D-02 + 0.637278D+03 0.366066D-01 + 0.205469D+03 0.170675D+00 + 0.769099D+02 0.500000D+00 +As P + 0.312011D+02 1.0000000 +As P + 0.132151D+02 1.0000000 +As P + 0.480437D+01 1.0000000 +As P + 0.175949D+01 1.0000000 +As P + 0.392791D+00 1.0000000 +As P + 0.113912D+00 1.0000000 +As P + 0.312240D-01 1.0000000 +As D + 0.133722D+03 0.126475D-01 + 0.391092D+02 0.866115D-01 + 0.141330D+02 0.282955D+00 + 0.551776D+01 0.495758D+00 + 0.209257D+01 0.500000D+00 +As D + 0.719886D+00 1.0000000 +As D + 0.238000D+00 1.0000000 +As D + 0.738050D-01 1.0000000 +end +basis "Se_aug-pcSseg-1" SPHERICAL +Se S + 0.106786D+06 0.183388D-02 + 0.160345D+05 0.140617D-01 + 0.364881D+04 0.698728D-01 + 0.103058D+04 0.244127D+00 + 0.335825D+03 0.500000D+00 + 0.115997D+03 0.396652D+00 +Se S + 0.221950D+03 -0.795968D-01 + 0.267750D+02 0.500000D+00 + 0.120789D+02 0.369993D+00 + 0.416852D+01 0.439459D-01 +Se S + 0.326553D+01 0.500000D+00 + 0.135505D+01 0.230176D+00 +Se S + 0.326263D+00 1.0000000 +Se S + 0.118380D+00 1.0000000 +Se S + 0.400460D-01 1.0000000 +Se P + 0.189350D+05 0.213430D-03 + 0.291308D+04 0.421839D-02 + 0.689101D+03 0.361715D-01 + 0.222264D+03 0.169407D+00 + 0.832517D+02 0.500000D+00 +Se P + 0.338207D+02 1.0000000 +Se P + 0.143563D+02 1.0000000 +Se P + 0.524317D+01 1.0000000 +Se P + 0.195274D+01 1.0000000 +Se P + 0.451805D+00 1.0000000 +Se P + 0.129671D+00 1.0000000 +Se P + 0.351960D-01 1.0000000 +Se D + 0.150393D+03 0.118064D-01 + 0.441007D+02 0.821982D-01 + 0.160375D+02 0.273564D+00 + 0.632038D+01 0.491298D+00 + 0.243848D+01 0.500000D+00 +Se D + 0.861515D+00 1.0000000 +Se D + 0.287000D+00 1.0000000 +Se D + 0.896370D-01 1.0000000 +end +basis "Br_aug-pcSseg-1" SPHERICAL +Br S + 0.113451D+06 0.182955D-02 + 0.170350D+05 0.140294D-01 + 0.387649D+04 0.697279D-01 + 0.109493D+04 0.243800D+00 + 0.356873D+03 0.500000D+00 + 0.123323D+03 0.397787D+00 +Br S + 0.235685D+03 -0.793375D-01 + 0.284902D+02 0.500000D+00 + 0.128794D+02 0.367714D+00 + 0.441726D+01 0.448635D-01 +Br S + 0.350422D+01 0.500000D+00 + 0.146486D+01 0.219755D+00 +Br S + 0.379466D+00 1.0000000 +Br S + 0.138320D+00 1.0000000 +Br S + 0.469930D-01 1.0000000 +Br P + 0.204303D+05 0.210448D-03 + 0.314313D+04 0.416240D-02 + 0.743629D+03 0.357538D-01 + 0.239944D+03 0.168181D+00 + 0.899336D+02 0.500000D+00 +Br P + 0.365863D+02 1.0000000 +Br P + 0.155655D+02 1.0000000 +Br P + 0.571200D+01 1.0000000 +Br P + 0.216339D+01 1.0000000 +Br P + 0.521999D+00 1.0000000 +Br P + 0.150670D+00 1.0000000 +Br P + 0.411160D-01 1.0000000 +Br D + 0.167891D+03 0.110919D-01 + 0.493481D+02 0.783434D-01 + 0.180462D+02 0.265126D+00 + 0.716949D+01 0.486798D+00 + 0.280697D+01 0.500000D+00 +Br D + 0.101315D+01 1.0000000 +Br D + 0.337000D+00 1.0000000 +Br D + 0.105100D+00 1.0000000 +end +basis "Kr_aug-pcSseg-1" SPHERICAL +Kr S + 0.120316D+06 0.182555D-02 + 0.180657D+05 0.139994D-01 + 0.411098D+04 0.695955D-01 + 0.116120D+04 0.243502D+00 + 0.378559D+03 0.500000D+00 + 0.130876D+03 0.398871D+00 +Kr S + 0.249837D+03 -0.790669D-01 + 0.302565D+02 0.500000D+00 + 0.137042D+02 0.365414D+00 + 0.467307D+01 0.458655D-01 +Kr S + 0.375342D+01 0.500000D+00 + 0.157595D+01 0.209383D+00 +Kr S + 0.435994D+00 1.0000000 +Kr S + 0.159258D+00 1.0000000 +Kr S + 0.542130D-01 1.0000000 +Kr P + 0.219672D+05 0.207751D-03 + 0.337957D+04 0.411194D-02 + 0.799663D+03 0.353759D-01 + 0.258103D+03 0.167074D+00 + 0.967905D+02 0.500000D+00 +Kr P + 0.394223D+02 1.0000000 +Kr P + 0.168078D+02 1.0000000 +Kr P + 0.619561D+01 1.0000000 +Kr P + 0.238375D+01 1.0000000 +Kr P + 0.597031D+00 1.0000000 +Kr P + 0.174166D+00 1.0000000 +Kr P + 0.480070D-01 1.0000000 +Kr D + 0.186661D+03 0.104192D-01 + 0.549821D+02 0.745940D-01 + 0.202085D+02 0.256568D+00 + 0.808665D+01 0.481303D+00 + 0.320751D+01 0.500000D+00 +Kr D + 0.117863D+01 1.0000000 +Kr D + 0.393000D+00 1.0000000 +Kr D + 0.122850D+00 1.0000000 +end diff --git a/src/basis/libraries/aug-pcsseg-2 b/src/basis/libraries/aug-pcsseg-2 new file mode 100644 index 0000000000..f893b0dddb --- /dev/null +++ b/src/basis/libraries/aug-pcsseg-2 @@ -0,0 +1,2116 @@ +# aug-pcSseg-2 EMSL Basis Set Exchange Library 9/22/15 11:33 AM +# Elements References +# -------- ---------- +# H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr: Frank Jensen, Segmented Contracted Basis Sets Optimized for Nuclear Magnetic Shielding, J. Chem. Theory Comp. 11, 132 (2015). +# + + + +basis "H_aug-pcSseg-2" SPHERICAL +H S + 0.754732D+02 0.427821D-02 + 0.113575D+02 0.328672D-01 + 0.260081D+01 0.159578D+00 + 0.735503D+00 0.500000D+00 +H S + 0.231761D+00 1.0000000 +H S + 0.741675D-01 1.0000000 +H S + 0.223070D-01 1.0000000 +H P + 0.960000D+01 0.181540D-01 + 0.160000D+01 0.500000D+00 +H P + 0.450000D+00 1.0000000 +H P + 0.669210D-01 1.0000000 +H D + 0.125000D+01 1.0000000 +H D + 0.892290D-01 1.0000000 +end +basis "He_aug-pcSseg-2" SPHERICAL +He S + 0.221782D+03 0.504144D-02 + 0.333758D+02 0.381184D-01 + 0.761157D+01 0.175609D+00 + 0.210893D+01 0.500000D+00 +He S + 0.628783D+00 1.0000000 +He S + 0.184690D+00 1.0000000 +He S + 0.512380D-01 1.0000000 +He P + 0.144000D+02 0.333690D-01 + 0.240000D+01 0.500000D+00 +He P + 0.680000D+00 1.0000000 +He P + 0.153710D+00 1.0000000 +He D + 0.180000D+01 1.0000000 +He D + 0.204950D+00 1.0000000 +end +basis "Li_aug-pcSseg-2" SPHERICAL +Li S + 0.155855D+04 0.820882D-03 + 0.233908D+03 0.633220D-02 + 0.532801D+02 0.321400D-01 + 0.150819D+02 0.119124D+00 + 0.483549D+01 0.308154D+00 + 0.165502D+01 0.500000D+00 + 0.580558D+00 0.376030D+00 +Li S + 0.770933D+00 -0.847279D-01 + 0.751972D-01 0.500000D+00 +Li S + 0.684458D-01 1.0000000 +Li S + 0.257666D-01 1.0000000 +Li S + 0.902070D-02 1.0000000 +Li P + 0.154204D+02 0.375651D-01 + 0.237236D+01 0.500000D+00 +Li P + 0.468803D+00 1.0000000 +Li P + 0.127393D+00 1.0000000 +Li P + 0.348096D-01 1.0000000 +Li P + 0.270620D-01 1.0000000 +Li D + 0.260000D+00 1.0000000 +Li D + 0.360830D-01 1.0000000 +end +basis "Be_aug-pcSseg-2" SPHERICAL +Be S + 0.294475D+04 0.773431D-03 + 0.441879D+03 0.596942D-02 + 0.100624D+03 0.304024D-01 + 0.284712D+02 0.114358D+00 + 0.914444D+01 0.305833D+00 + 0.317664D+01 0.500000D+00 + 0.112275D+01 0.347539D+00 +Be S + 0.192303D+01 -0.886331D-01 + 0.191413D+00 0.500000D+00 +Be S + 0.833307D-01 1.0000000 +Be S + 0.374215D-01 1.0000000 +Be S + 0.154200D-01 1.0000000 +Be P + 0.242047D+02 0.363582D-01 + 0.372380D+01 0.500000D+00 +Be P + 0.752087D+00 1.0000000 +Be P + 0.204375D+00 1.0000000 +Be P + 0.548730D-01 1.0000000 +Be P + 0.462600D-01 1.0000000 +Be D + 0.390000D+00 1.0000000 +Be D + 0.616800D-01 1.0000000 +end +basis "B_aug-pcSseg-2" SPHERICAL +B S + 0.491006D+04 0.719963D-03 + 0.736668D+03 0.555998D-02 + 0.167722D+03 0.283969D-01 + 0.474653D+02 0.107966D+00 + 0.152998D+02 0.295582D+00 + 0.535059D+01 0.500000D+00 + 0.191018D+01 0.356938D+00 +B S + 0.336487D+01 -0.927184D-01 + 0.351154D+00 0.500000D+00 +B S + 0.147529D+00 1.0000000 +B S + 0.631265D-01 1.0000000 +B S + 0.248820D-01 1.0000000 +B P + 0.142930D+03 0.383459D-02 + 0.219892D+02 0.676047D-01 + 0.493853D+01 0.500000D+00 +B P + 0.141047D+01 1.0000000 +B P + 0.480433D+00 1.0000000 +B P + 0.165050D+00 1.0000000 +B P + 0.542186D-01 1.0000000 +B P + 0.167130D-01 1.0000000 +B D + 0.105000D+01 1.0000000 +B D + 0.350000D+00 1.0000000 +B D + 0.501380D-01 1.0000000 +B F + 0.870000D+00 1.0000000 +B F + 0.668510D-01 1.0000000 +end +basis "C_aug-pcSseg-2" SPHERICAL +C S + 0.731999D+04 0.695369D-03 + 0.109818D+04 0.537138D-02 + 0.250014D+03 0.274734D-01 + 0.707586D+02 0.105078D+00 + 0.228595D+02 0.291262D+00 + 0.803936D+01 0.500000D+00 + 0.289309D+01 0.362224D+00 +C S + 0.521640D+01 -0.957844D-01 + 0.556124D+00 0.500000D+00 +C S + 0.228813D+00 1.0000000 +C S + 0.936338D-01 1.0000000 +C S + 0.354180D-01 1.0000000 +C P + 0.220906D+03 0.373729D-02 + 0.339855D+02 0.669485D-01 + 0.772957D+01 0.500000D+00 +C P + 0.224954D+01 1.0000000 +C P + 0.767681D+00 1.0000000 +C P + 0.263283D+00 1.0000000 +C P + 0.848744D-01 1.0000000 +C P + 0.257040D-01 1.0000000 +C D + 0.140000D+01 1.0000000 +C D + 0.450000D+00 1.0000000 +C D + 0.771110D-01 1.0000000 +C F + 0.950000D+00 1.0000000 +C F + 0.102810D+00 1.0000000 +end +basis "N_aug-pcSseg-2" SPHERICAL +N S + 0.101643D+05 0.682757D-03 + 0.152481D+04 0.527488D-02 + 0.347119D+03 0.270037D-01 + 0.982389D+02 0.103673D+00 + 0.317799D+02 0.289575D+00 + 0.112240D+02 0.500000D+00 + 0.406611D+01 0.364621D+00 +N S + 0.747898D+01 -0.975681D-01 + 0.805040D+00 0.500000D+00 +N S + 0.324626D+00 1.0000000 +N S + 0.128132D+00 1.0000000 +N S + 0.468740D-01 1.0000000 +N P + 0.313758D+03 0.369272D-02 + 0.482704D+02 0.667993D-01 + 0.110815D+02 0.500000D+00 +N P + 0.326643D+01 1.0000000 +N P + 0.111680D+01 1.0000000 +N P + 0.382049D+00 1.0000000 +N P + 0.121222D+00 1.0000000 +N P + 0.361680D-01 1.0000000 +N D + 0.180000D+01 1.0000000 +N D + 0.550000D+00 1.0000000 +N D + 0.108500D+00 1.0000000 +N F + 0.102000D+01 1.0000000 +N F + 0.144670D+00 1.0000000 +end +basis "O_aug-pcSseg-2" SPHERICAL +O S + 0.135887D+05 0.665492D-03 + 0.203847D+04 0.514222D-02 + 0.464041D+03 0.263472D-01 + 0.131339D+03 0.101500D+00 + 0.425340D+02 0.285877D+00 + 0.150429D+02 0.500000D+00 + 0.546616D+01 0.368211D+00 +O S + 0.100915D+02 -0.100084D+00 + 0.110429D+01 0.500000D+00 +O S + 0.448082D+00 1.0000000 +O S + 0.175325D+00 1.0000000 +O S + 0.636220D-01 1.0000000 +O P + 0.395343D+03 0.372569D-02 + 0.608220D+02 0.675195D-01 + 0.140332D+02 0.500000D+00 +O P + 0.418244D+01 1.0000000 +O P + 0.142490D+01 1.0000000 +O P + 0.478741D+00 1.0000000 +O P + 0.146257D+00 1.0000000 +O P + 0.421090D-01 1.0000000 +O D + 0.220000D+01 1.0000000 +O D + 0.650000D+00 1.0000000 +O D + 0.126330D+00 1.0000000 +O F + 0.110000D+01 1.0000000 +O F + 0.168440D+00 1.0000000 +end +basis "F_aug-pcSseg-2" SPHERICAL +F S + 0.174507D+05 0.655972D-03 + 0.261768D+04 0.506944D-02 + 0.595857D+03 0.259899D-01 + 0.168651D+03 0.100353D+00 + 0.546654D+02 0.284095D+00 + 0.193717D+02 0.500000D+00 + 0.706202D+01 0.370721D+00 +F S + 0.131197D+02 -0.101997D+00 + 0.145046D+01 0.500000D+00 +F S + 0.588255D+00 1.0000000 +F S + 0.227960D+00 1.0000000 +F S + 0.819850D-01 1.0000000 +F P + 0.506615D+03 0.369470D-02 + 0.779407D+02 0.673420D-01 + 0.180425D+02 0.500000D+00 +F P + 0.542342D+01 1.0000000 +F P + 0.184876D+01 1.0000000 +F P + 0.617455D+00 1.0000000 +F P + 0.185496D+00 1.0000000 +F P + 0.525680D-01 1.0000000 +F D + 0.280000D+01 1.0000000 +F D + 0.800000D+00 1.0000000 +F D + 0.157700D+00 1.0000000 +F F + 0.120000D+01 1.0000000 +F F + 0.210270D+00 1.0000000 +end +basis "Ne_aug-pcSseg-2" SPHERICAL +Ne S + 0.217224D+05 0.651348D-03 + 0.325842D+04 0.503391D-02 + 0.741722D+03 0.258151D-01 + 0.209944D+03 0.998321D-01 + 0.680916D+02 0.283541D+00 + 0.241760D+02 0.500000D+00 + 0.884214D+01 0.371672D+00 +Ne S + 0.165667D+02 -0.102833D+00 + 0.183862D+01 0.500000D+00 +Ne S + 0.740431D+00 1.0000000 +Ne S + 0.283937D+00 1.0000000 +Ne S + 0.101130D+00 1.0000000 +Ne P + 0.632683D+03 0.367534D-02 + 0.973358D+02 0.672693D-01 + 0.226052D+02 0.500000D+00 +Ne P + 0.683524D+01 1.0000000 +Ne P + 0.233071D+01 1.0000000 +Ne P + 0.775470D+00 1.0000000 +Ne P + 0.230572D+00 1.0000000 +Ne P + 0.647080D-01 1.0000000 +Ne D + 0.300000D+01 1.0000000 +Ne D + 0.850000D+00 1.0000000 +Ne D + 0.194130D+00 1.0000000 +Ne F + 0.130000D+01 1.0000000 +Ne F + 0.258830D+00 1.0000000 +end +basis "Na_aug-pcSseg-2" SPHERICAL +Na S + 0.570255D+05 0.257591D-03 + 0.854710D+04 0.199792D-02 + 0.194516D+04 0.103946D-01 + 0.550737D+03 0.422553D-01 + 0.179362D+03 0.137082D+00 + 0.643703D+02 0.329261D+00 + 0.247211D+02 0.500000D+00 + 0.962704D+01 0.312399D+00 +Na S + 0.547955D+02 -0.274204D-01 + 0.162859D+02 -0.124741D+00 + 0.249115D+01 0.500000D+00 +Na S + 0.102140D+01 0.500000D+00 + 0.414410D+00 0.217447D+00 +Na S + 0.626192D-01 1.0000000 +Na S + 0.223001D-01 1.0000000 +Na S + 0.741350D-02 1.0000000 +Na P + 0.149586D+04 0.272941D-03 + 0.230133D+03 0.528054D-02 + 0.541082D+02 0.427445D-01 + 0.173774D+02 0.179351D+00 + 0.630965D+01 0.500000D+00 +Na P + 0.240664D+01 1.0000000 +Na P + 0.901852D+00 1.0000000 +Na P + 0.314401D+00 1.0000000 +Na P + 0.121000D+00 1.0000000 +Na P + 0.390000D-01 1.0000000 +Na P + 0.118090D-01 1.0000000 +Na D + 0.240000D+00 1.0000000 +Na D + 0.354270D-01 1.0000000 +end +basis "Mg_aug-pcSseg-2" SPHERICAL +Mg S + 0.696037D+05 0.249938D-03 + 0.104340D+05 0.193826D-02 + 0.237475D+04 0.100873D-01 + 0.672334D+03 0.410647D-01 + 0.218958D+03 0.133776D+00 + 0.786250D+02 0.323983D+00 + 0.302141D+02 0.500000D+00 + 0.117909D+02 0.321048D+00 +Mg S + 0.650711D+02 -0.303312D-01 + 0.194626D+02 -0.136074D+00 + 0.312938D+01 0.500000D+00 +Mg S + 0.137154D+01 0.500000D+00 + 0.593539D+00 0.251494D+00 +Mg S + 0.115034D+00 1.0000000 +Mg S + 0.403001D-01 1.0000000 +Mg S + 0.131940D-01 1.0000000 +Mg P + 0.200791D+04 0.248588D-03 + 0.308909D+03 0.484295D-02 + 0.728662D+02 0.396686D-01 + 0.234913D+02 0.172313D+00 + 0.856264D+01 0.500000D+00 +Mg P + 0.330686D+01 1.0000000 +Mg P + 0.126930D+01 1.0000000 +Mg P + 0.461127D+00 1.0000000 +Mg P + 0.177000D+00 1.0000000 +Mg P + 0.570000D-01 1.0000000 +Mg P + 0.172450D-01 1.0000000 +Mg D + 0.300000D+00 1.0000000 +Mg D + 0.517360D-01 1.0000000 +end +basis "Al_aug-pcSseg-2" SPHERICAL +Al S + 0.839274D+05 0.242074D-03 + 0.125804D+05 0.187754D-02 + 0.286321D+04 0.977428D-02 + 0.810706D+03 0.398312D-01 + 0.264112D+03 0.130207D+00 + 0.949268D+02 0.318113D+00 + 0.364995D+02 0.500000D+00 + 0.142827D+02 0.331638D+00 +Al S + 0.760843D+02 -0.355976D-01 + 0.228714D+02 -0.157459D+00 + 0.392618D+01 0.500000D+00 +Al S + 0.185489D+01 0.500000D+00 + 0.827606D+00 0.302793D+00 +Al S + 0.180476D+00 1.0000000 +Al S + 0.638966D-01 1.0000000 +Al S + 0.211260D-01 1.0000000 +Al P + 0.378974D+04 0.180338D-03 + 0.583037D+03 0.357843D-02 + 0.138324D+03 0.305449D-01 + 0.443025D+02 0.152119D+00 + 0.162330D+02 0.500000D+00 +Al P + 0.652504D+01 1.0000000 +Al P + 0.267993D+01 1.0000000 +Al P + 0.108701D+01 1.0000000 +Al P + 0.402501D+00 1.0000000 +Al P + 0.135831D+00 1.0000000 +Al P + 0.424048D-01 1.0000000 +Al P + 0.124600D-01 1.0000000 +Al D + 0.147000D+01 1.0000000 +Al D + 0.330000D+00 1.0000000 +Al D + 0.373810D-01 1.0000000 +Al F + 0.480000D+00 1.0000000 +Al F + 0.498410D-01 1.0000000 +end +basis "Si_aug-pcSseg-2" SPHERICAL +Si S + 0.995986D+05 0.235588D-03 + 0.149299D+05 0.182721D-02 + 0.339814D+04 0.951418D-02 + 0.962168D+03 0.388158D-01 + 0.313440D+03 0.127326D+00 + 0.112687D+03 0.313518D+00 + 0.433391D+02 0.500000D+00 + 0.170040D+02 0.340376D+00 +Si S + 0.884010D+02 -0.404747D-01 + 0.266705D+02 -0.178127D+00 + 0.479782D+01 0.500000D+00 +Si S + 0.239308D+01 0.500000D+00 + 0.108252D+01 0.337214D+00 +Si S + 0.252368D+00 1.0000000 +Si S + 0.891157D-01 1.0000000 +Si S + 0.293930D-01 1.0000000 +Si P + 0.441402D+04 0.179452D-03 + 0.679081D+03 0.356320D-02 + 0.161116D+03 0.304761D-01 + 0.517176D+02 0.151465D+00 + 0.189959D+02 0.500000D+00 +Si P + 0.763763D+01 1.0000000 +Si P + 0.314163D+01 1.0000000 +Si P + 0.127497D+01 1.0000000 +Si P + 0.436239D+00 1.0000000 +Si P + 0.161952D+00 1.0000000 +Si P + 0.551617D-01 1.0000000 +Si P + 0.175900D-01 1.0000000 +Si D + 0.168000D+01 1.0000000 +Si D + 0.380000D+00 1.0000000 +Si D + 0.527700D-01 1.0000000 +Si F + 0.540000D+00 1.0000000 +Si F + 0.703600D-01 1.0000000 +end +basis "P_aug-pcSseg-2" SPHERICAL +P S + 0.116396D+06 0.230756D-03 + 0.174474D+05 0.178984D-02 + 0.397119D+04 0.932119D-02 + 0.112446D+04 0.380570D-01 + 0.366356D+03 0.125137D+00 + 0.131764D+03 0.310000D+00 + 0.507006D+02 0.500000D+00 + 0.199443D+02 0.347533D+00 +P S + 0.101869D+03 -0.447237D-01 + 0.308223D+02 -0.196557D+00 + 0.573851D+01 0.500000D+00 +P S + 0.296957D+01 0.500000D+00 + 0.135323D+01 0.355135D+00 +P S + 0.332109D+00 1.0000000 +P S + 0.116229D+00 1.0000000 +P S + 0.380160D-01 1.0000000 +P P + 0.539677D+04 0.173219D-03 + 0.830272D+03 0.344694D-02 + 0.196980D+03 0.297002D-01 + 0.632378D+02 0.149424D+00 + 0.233240D+02 0.500000D+00 +P P + 0.942840D+01 1.0000000 +P P + 0.391512D+01 1.0000000 +P P + 0.161072D+01 1.0000000 +P P + 0.564105D+00 1.0000000 +P P + 0.212996D+00 1.0000000 +P P + 0.737922D-01 1.0000000 +P P + 0.239090D-01 1.0000000 +P D + 0.189000D+01 1.0000000 +P D + 0.430000D+00 1.0000000 +P D + 0.717260D-01 1.0000000 +P F + 0.600000D+00 1.0000000 +P F + 0.956340D-01 1.0000000 +end +basis "S_aug-pcSseg-2" SPHERICAL +S S + 0.134694D+06 0.226242D-03 + 0.201892D+05 0.175499D-02 + 0.459509D+04 0.914199D-02 + 0.130110D+04 0.373534D-01 + 0.423913D+03 0.123114D+00 + 0.152492D+03 0.306788D+00 + 0.586947D+02 0.500000D+00 + 0.231478D+02 0.354378D+00 +S S + 0.116301D+03 -0.492657D-01 + 0.352778D+02 -0.216284D+00 + 0.678187D+01 0.500000D+00 +S S + 0.360509D+01 0.500000D+00 + 0.164851D+01 0.366080D+00 +S S + 0.421578D+00 1.0000000 +S S + 0.147513D+00 1.0000000 +S S + 0.482400D-01 1.0000000 +S P + 0.632559D+04 0.170182D-03 + 0.973167D+03 0.339092D-02 + 0.230880D+03 0.293300D-01 + 0.741907D+02 0.148226D+00 + 0.274377D+02 0.500000D+00 +S P + 0.111191D+02 1.0000000 +S P + 0.464525D+01 1.0000000 +S P + 0.193426D+01 1.0000000 +S P + 0.690874D+00 1.0000000 +S P + 0.257422D+00 1.0000000 +S P + 0.872919D-01 1.0000000 +S P + 0.277210D-01 1.0000000 +S D + 0.210000D+01 1.0000000 +S D + 0.480000D+00 1.0000000 +S D + 0.831620D-01 1.0000000 +S F + 0.660000D+00 1.0000000 +S F + 0.110880D+00 1.0000000 +end +basis "Cl_aug-pcSseg-2" SPHERICAL +Cl S + 0.154220D+06 0.222552D-03 + 0.231168D+05 0.172635D-02 + 0.526155D+04 0.899400D-02 + 0.148983D+04 0.367704D-01 + 0.485433D+03 0.121426D+00 + 0.174650D+03 0.304112D+00 + 0.672443D+02 0.500000D+00 + 0.265807D+02 0.360279D+00 +Cl S + 0.131809D+03 -0.532552D-01 + 0.400649D+02 -0.233840D+00 + 0.789954D+01 0.500000D+00 +Cl S + 0.427902D+01 0.500000D+00 + 0.196222D+01 0.370387D+00 +Cl S + 0.520373D+00 1.0000000 +Cl S + 0.181528D+00 1.0000000 +Cl S + 0.591950D-01 1.0000000 +Cl P + 0.741302D+04 0.166670D-03 + 0.114047D+04 0.332484D-02 + 0.270577D+03 0.288795D-01 + 0.869995D+02 0.146852D+00 + 0.322608D+02 0.500000D+00 +Cl P + 0.131119D+02 1.0000000 +Cl P + 0.551150D+01 1.0000000 +Cl P + 0.231988D+01 1.0000000 +Cl P + 0.852124D+00 1.0000000 +Cl P + 0.318523D+00 1.0000000 +Cl P + 0.107559D+00 1.0000000 +Cl P + 0.340230D-01 1.0000000 +Cl D + 0.231000D+01 1.0000000 +Cl D + 0.520000D+00 1.0000000 +Cl D + 0.102070D+00 1.0000000 +Cl F + 0.720000D+00 1.0000000 +Cl F + 0.136090D+00 1.0000000 +end +basis "Ar_aug-pcSseg-2" SPHERICAL +Ar S + 0.175172D+06 0.219223D-03 + 0.262562D+05 0.170070D-02 + 0.597558D+04 0.886304D-02 + 0.169176D+04 0.362636D-01 + 0.551167D+03 0.119972D+00 + 0.198314D+03 0.301812D+00 + 0.763832D+02 0.500000D+00 + 0.302612D+02 0.365739D+00 +Ar S + 0.148256D+03 -0.570393D-01 + 0.451503D+02 -0.250410D+00 + 0.910859D+01 0.500000D+00 +Ar S + 0.499306D+01 0.500000D+00 + 0.229305D+01 0.369284D+00 +Ar S + 0.628039D+00 1.0000000 +Ar S + 0.217830D+00 1.0000000 +Ar S + 0.706520D-01 1.0000000 +Ar P + 0.856057D+04 0.163874D-03 + 0.131701D+04 0.327250D-02 + 0.312443D+03 0.285232D-01 + 0.100521D+03 0.145713D+00 + 0.373558D+02 0.500000D+00 +Ar P + 0.152191D+02 1.0000000 +Ar P + 0.643204D+01 1.0000000 +Ar P + 0.273173D+01 1.0000000 +Ar P + 0.102805D+01 1.0000000 +Ar P + 0.385909D+00 1.0000000 +Ar P + 0.130193D+00 1.0000000 +Ar P + 0.411470D-01 1.0000000 +Ar D + 0.252000D+01 1.0000000 +Ar D + 0.570000D+00 1.0000000 +Ar D + 0.123440D+00 1.0000000 +Ar F + 0.780000D+00 1.0000000 +Ar F + 0.164590D+00 1.0000000 +end +basis "K_aug-pcSseg-2" SPHERICAL +K S + 0.647791D+06 0.577241D-04 + 0.970709D+05 0.448348D-03 + 0.221002D+05 0.235128D-02 + 0.626057D+04 0.984583D-02 + 0.204210D+04 0.349313D-01 + 0.736856D+03 0.105856D+00 + 0.287335D+03 0.261318D+00 + 0.117248D+03 0.487278D+00 + 0.495592D+02 0.500000D+00 + 0.214132D+02 0.175350D+00 +K S + 0.178602D+03 -0.202818D-01 + 0.538338D+02 -0.989816D-01 + 0.787066D+01 0.500000D+00 + 0.312183D+01 0.502103D+00 +K S + 0.476724D+01 -0.139943D+00 + 0.707862D+00 0.500000D+00 +K S + 0.278572D+00 1.0000000 +K S + 0.473982D-01 1.0000000 +K S + 0.187696D-01 1.0000000 +K S + 0.688730D-02 1.0000000 +K P + 0.103321D+05 0.157579D-03 + 0.158956D+04 0.315330D-02 + 0.377028D+03 0.276833D-01 + 0.121236D+03 0.143378D+00 + 0.452140D+02 0.500000D+00 +K P + 0.185137D+02 1.0000000 +K P + 0.788510D+01 1.0000000 +K P + 0.338335D+01 1.0000000 +K P + 0.131652D+01 1.0000000 +K P + 0.519238D+00 1.0000000 +K P + 0.187619D+00 1.0000000 +K P + 0.404000D-01 1.0000000 +K P + 0.101000D-01 1.0000000 +K D + 0.103178D+02 0.115873D+00 + 0.268886D+01 0.500000D+00 +K D + 0.829610D+00 1.0000000 +K D + 0.238395D+00 1.0000000 +K D + 0.622820D-01 1.0000000 +K D + 0.155700D-01 1.0000000 +end +basis "Ca_aug-pcSseg-2" SPHERICAL +Ca S + 0.719889D+06 0.575931D-04 + 0.107869D+06 0.447381D-03 + 0.245557D+05 0.234667D-02 + 0.695581D+04 0.982670D-02 + 0.226901D+04 0.348624D-01 + 0.818948D+03 0.105644D+00 + 0.319542D+03 0.260883D+00 + 0.130480D+03 0.486828D+00 + 0.552702D+02 0.500000D+00 + 0.239661D+02 0.177212D+00 +Ca S + 0.197327D+03 -0.208417D-01 + 0.596741D+02 -0.100875D+00 + 0.890333D+01 0.500000D+00 + 0.358432D+01 0.508294D+00 +Ca S + 0.544564D+01 -0.144056D+00 + 0.846209D+00 0.500000D+00 +Ca S + 0.354035D+00 1.0000000 +Ca S + 0.779394D-01 1.0000000 +Ca S + 0.300052D-01 1.0000000 +Ca S + 0.107260D-01 1.0000000 +Ca P + 0.121637D+05 0.153288D-03 + 0.187134D+04 0.307234D-02 + 0.443780D+03 0.271122D-01 + 0.142716D+03 0.141656D+00 + 0.533905D+02 0.500000D+00 +Ca P + 0.219430D+02 1.0000000 +Ca P + 0.940029D+01 1.0000000 +Ca P + 0.406641D+01 1.0000000 +Ca P + 0.162114D+01 1.0000000 +Ca P + 0.661176D+00 1.0000000 +Ca P + 0.250611D+00 1.0000000 +Ca P + 0.541000D-01 1.0000000 +Ca P + 0.135250D-01 1.0000000 +Ca D + 0.132089D+02 0.110993D+00 + 0.350108D+01 0.500000D+00 +Ca D + 0.110007D+01 1.0000000 +Ca D + 0.327669D+00 1.0000000 +Ca D + 0.878047D-01 1.0000000 +Ca D + 0.223320D-01 1.0000000 +end +basis "Sc_aug-pcSseg-2" SPHERICAL +Sc S + 0.797633D+06 0.572425D-04 + 0.119508D+06 0.444726D-03 + 0.272016D+05 0.233324D-02 + 0.770430D+04 0.977268D-02 + 0.251289D+04 0.346820D-01 + 0.906909D+03 0.105167D+00 + 0.353883D+03 0.260030D+00 + 0.144515D+03 0.486048D+00 + 0.612757D+02 0.500000D+00 + 0.266262D+02 0.178171D+00 +Sc S + 0.217864D+03 -0.210946D-01 + 0.660232D+02 -0.101875D+00 + 0.996652D+01 0.500000D+00 + 0.405201D+01 0.506071D+00 +Sc S + 0.621185D+01 -0.147472D+00 + 0.979994D+00 0.500000D+00 +Sc S + 0.410762D+00 1.0000000 +Sc S + 0.913186D-01 1.0000000 +Sc S + 0.340663D-01 1.0000000 +Sc S + 0.118260D-01 1.0000000 +Sc P + 0.138241D+05 0.151018D-03 + 0.212678D+04 0.302941D-02 + 0.504300D+03 0.268087D-01 + 0.162237D+03 0.140645D+00 + 0.607952D+02 0.500000D+00 +Sc P + 0.250348D+02 1.0000000 +Sc P + 0.107664D+02 1.0000000 +Sc P + 0.468553D+01 1.0000000 +Sc P + 0.189256D+01 1.0000000 +Sc P + 0.776543D+00 1.0000000 +Sc P + 0.295728D+00 1.0000000 +Sc P + 0.640000D-01 1.0000000 +Sc P + 0.160000D-01 1.0000000 +Sc D + 0.761641D+02 0.359962D-02 + 0.225426D+02 0.260891D-01 + 0.826346D+01 0.107545D+00 + 0.321075D+01 0.292687D+00 + 0.133164D+01 0.500000D+00 +Sc D + 0.539611D+00 1.0000000 +Sc D + 0.204300D+00 1.0000000 +Sc D + 0.693535D-01 1.0000000 +Sc D + 0.220470D-01 1.0000000 +Sc F + 0.220600D+01 1.0000000 +Sc F + 0.490000D+00 1.0000000 +Sc F + 0.640000D-01 1.0000000 +Sc G + 0.111800D+01 1.0000000 +Sc G + 0.800000D-01 1.0000000 +end +basis "Ti_aug-pcSseg-2" SPHERICAL +Ti S + 0.879065D+06 0.569222D-04 + 0.131712D+06 0.442220D-03 + 0.299827D+05 0.231958D-02 + 0.849373D+04 0.971291D-02 + 0.277098D+04 0.344680D-01 + 0.100020D+04 0.104576D+00 + 0.390333D+03 0.258918D+00 + 0.159406D+03 0.484947D+00 + 0.676457D+02 0.500000D+00 + 0.294455D+02 0.179242D+00 +Ti S + 0.239536D+03 -0.213008D-01 + 0.727215D+02 -0.102736D+00 + 0.110897D+02 0.500000D+00 + 0.454562D+01 0.503853D+00 +Ti S + 0.702256D+01 -0.149807D+00 + 0.112070D+01 0.500000D+00 +Ti S + 0.470222D+00 1.0000000 +Ti S + 0.103560D+00 1.0000000 +Ti S + 0.379535D-01 1.0000000 +Ti S + 0.129600D-01 1.0000000 +Ti P + 0.155564D+05 0.149203D-03 + 0.239329D+04 0.299484D-02 + 0.567473D+03 0.265607D-01 + 0.182637D+03 0.139786D+00 + 0.685365D+02 0.500000D+00 +Ti P + 0.282683D+02 1.0000000 +Ti P + 0.121977D+02 1.0000000 +Ti P + 0.533570D+01 1.0000000 +Ti P + 0.217806D+01 1.0000000 +Ti P + 0.896533D+00 1.0000000 +Ti P + 0.342749D+00 1.0000000 +Ti P + 0.740000D-01 1.0000000 +Ti P + 0.185000D-01 1.0000000 +Ti D + 0.867152D+02 0.368368D-02 + 0.256907D+02 0.269930D-01 + 0.948176D+01 0.110589D+00 + 0.372458D+01 0.299300D+00 + 0.155439D+01 0.500000D+00 +Ti D + 0.634201D+00 1.0000000 +Ti D + 0.245141D+00 1.0000000 +Ti D + 0.857681D-01 1.0000000 +Ti D + 0.280450D-01 1.0000000 +Ti F + 0.242600D+01 1.0000000 +Ti F + 0.539000D+00 1.0000000 +Ti F + 0.740000D-01 1.0000000 +Ti G + 0.122900D+01 1.0000000 +Ti G + 0.925000D-01 1.0000000 +end +basis "V_aug-pcSseg-2" SPHERICAL +V S + 0.966376D+06 0.564709D-04 + 0.144796D+06 0.438708D-03 + 0.329593D+05 0.230155D-02 + 0.933557D+04 0.964042D-02 + 0.304514D+04 0.342245D-01 + 0.109903D+04 0.103916D+00 + 0.428868D+03 0.257705D+00 + 0.175107D+03 0.483797D+00 + 0.743445D+02 0.500000D+00 + 0.324051D+02 0.180128D+00 +V S + 0.262419D+03 -0.214497D-01 + 0.797892D+02 -0.103423D+00 + 0.122688D+02 0.500000D+00 + 0.506270D+01 0.500972D+00 +V S + 0.788301D+01 -0.151917D+00 + 0.126718D+01 0.500000D+00 +V S + 0.529848D+00 1.0000000 +V S + 0.114969D+00 1.0000000 +V S + 0.412485D-01 1.0000000 +V S + 0.138080D-01 1.0000000 +V P + 0.173111D+05 0.147762D-03 + 0.266324D+04 0.296742D-02 + 0.631440D+03 0.263625D-01 + 0.203292D+03 0.139081D+00 + 0.763570D+02 0.500000D+00 +V P + 0.315280D+02 1.0000000 +V P + 0.136411D+02 1.0000000 +V P + 0.599327D+01 1.0000000 +V P + 0.246614D+01 1.0000000 +V P + 0.101550D+01 1.0000000 +V P + 0.388384D+00 1.0000000 +V P + 0.840000D-01 1.0000000 +V P + 0.210000D-01 1.0000000 +V D + 0.100963D+03 0.356988D-02 + 0.299446D+02 0.266759D-01 + 0.110787D+02 0.111023D+00 + 0.438654D+01 0.300178D+00 + 0.184391D+01 0.500000D+00 +V D + 0.757398D+00 1.0000000 +V D + 0.294204D+00 1.0000000 +V D + 0.102923D+00 1.0000000 +V D + 0.336520D-01 1.0000000 +V F + 0.266900D+01 1.0000000 +V F + 0.593000D+00 1.0000000 +V F + 0.840000D-01 1.0000000 +V G + 0.135200D+01 1.0000000 +V G + 0.105000D+00 1.0000000 +end +basis "Cr_aug-pcSseg-2" SPHERICAL +Cr S + 0.105578D+07 0.561852D-04 + 0.158233D+06 0.436231D-03 + 0.360369D+05 0.228693D-02 + 0.102105D+05 0.957723D-02 + 0.333175D+04 0.339877D-01 + 0.120272D+04 0.103261D+00 + 0.469319D+03 0.256507D+00 + 0.191572D+03 0.482694D+00 + 0.813582D+02 0.500000D+00 + 0.355019D+02 0.180829D+00 +Cr S + 0.286449D+03 -0.215684D-01 + 0.872108D+02 -0.104016D+00 + 0.135063D+02 0.500000D+00 + 0.560528D+01 0.498139D+00 +Cr S + 0.879047D+01 -0.153678D+00 + 0.142060D+01 0.500000D+00 +Cr S + 0.591593D+00 1.0000000 +Cr S + 0.126382D+00 1.0000000 +Cr S + 0.444369D-01 1.0000000 +Cr S + 0.145980D-01 1.0000000 +Cr P + 0.190835D+05 0.146814D-03 + 0.293592D+04 0.294844D-02 + 0.696153D+03 0.262245D-01 + 0.224212D+03 0.138567D+00 + 0.842851D+02 0.500000D+00 +Cr P + 0.348373D+02 1.0000000 +Cr P + 0.151112D+02 1.0000000 +Cr P + 0.666613D+01 1.0000000 +Cr P + 0.276237D+01 1.0000000 +Cr P + 0.113720D+01 1.0000000 +Cr P + 0.434848D+00 1.0000000 +Cr P + 0.930000D-01 1.0000000 +Cr P + 0.232500D-01 1.0000000 +Cr D + 0.114246D+03 0.356296D-02 + 0.339124D+02 0.269366D-01 + 0.125881D+02 0.112605D+00 + 0.502053D+01 0.302894D+00 + 0.211973D+01 0.500000D+00 +Cr D + 0.872892D+00 1.0000000 +Cr D + 0.338660D+00 1.0000000 +Cr D + 0.117607D+00 1.0000000 +Cr D + 0.381890D-01 1.0000000 +Cr F + 0.293600D+01 1.0000000 +Cr F + 0.652000D+00 1.0000000 +Cr F + 0.930000D-01 1.0000000 +Cr G + 0.148800D+01 1.0000000 +Cr G + 0.116250D+00 1.0000000 +end +basis "Mn_aug-pcSseg-2" SPHERICAL +Mn S + 0.115242D+07 0.557348D-04 + 0.172646D+06 0.433038D-03 + 0.393014D+05 0.227142D-02 + 0.111335D+05 0.951333D-02 + 0.363206D+04 0.337815D-01 + 0.131095D+04 0.102690D+00 + 0.511533D+03 0.255432D+00 + 0.208759D+03 0.481706D+00 + 0.886802D+02 0.500000D+00 + 0.387341D+02 0.181418D+00 +Mn S + 0.311597D+03 -0.216728D-01 + 0.949781D+02 -0.104560D+00 + 0.148044D+02 0.500000D+00 + 0.617424D+01 0.495636D+00 +Mn S + 0.974484D+01 -0.154998D+00 + 0.158020D+01 0.500000D+00 +Mn S + 0.654790D+00 1.0000000 +Mn S + 0.136944D+00 1.0000000 +Mn S + 0.473081D-01 1.0000000 +Mn S + 0.152870D-01 1.0000000 +Mn P + 0.209333D+05 0.145947D-03 + 0.322051D+04 0.293252D-02 + 0.763621D+03 0.261057D-01 + 0.246081D+03 0.138076D+00 + 0.925786D+02 0.500000D+00 +Mn P + 0.382924D+02 1.0000000 +Mn P + 0.166422D+02 1.0000000 +Mn P + 0.736624D+01 1.0000000 +Mn P + 0.306909D+01 1.0000000 +Mn P + 0.126225D+01 1.0000000 +Mn P + 0.482148D+00 1.0000000 +Mn P + 0.104000D+00 1.0000000 +Mn P + 0.260000D-01 1.0000000 +Mn D + 0.128366D+03 0.355201D-02 + 0.381398D+02 0.271236D-01 + 0.142040D+02 0.113745D+00 + 0.570276D+01 0.305101D+00 + 0.241883D+01 0.500000D+00 +Mn D + 0.100046D+01 1.0000000 +Mn D + 0.390343D+00 1.0000000 +Mn D + 0.136154D+00 1.0000000 +Mn D + 0.443940D-01 1.0000000 +Mn F + 0.323000D+01 1.0000000 +Mn F + 0.718000D+00 1.0000000 +Mn F + 0.104000D+00 1.0000000 +Mn G + 0.163600D+01 1.0000000 +Mn G + 0.130000D+00 1.0000000 +end +basis "Fe_aug-pcSseg-2" SPHERICAL +Fe S + 0.125109D+07 0.554217D-04 + 0.187468D+06 0.430496D-03 + 0.426808D+05 0.225762D-02 + 0.120944D+05 0.945148D-02 + 0.394613D+04 0.335719D-01 + 0.142408D+04 0.102139D+00 + 0.555654D+03 0.254319D+00 + 0.226756D+03 0.480553D+00 + 0.963509D+02 0.500000D+00 + 0.421175D+02 0.182033D+00 +Fe S + 0.337964D+03 -0.217328D-01 + 0.103115D+03 -0.104961D+00 + 0.161554D+02 0.500000D+00 + 0.676655D+01 0.492544D+00 +Fe S + 0.107408D+02 -0.156303D+00 + 0.174924D+01 0.500000D+00 +Fe S + 0.723676D+00 1.0000000 +Fe S + 0.147144D+00 1.0000000 +Fe S + 0.503219D-01 1.0000000 +Fe S + 0.161080D-01 1.0000000 +Fe P + 0.229882D+05 0.144814D-03 + 0.353664D+04 0.291133D-02 + 0.838525D+03 0.259516D-01 + 0.270290D+03 0.137525D+00 + 0.101765D+03 0.500000D+00 +Fe P + 0.421322D+02 1.0000000 +Fe P + 0.183468D+02 1.0000000 +Fe P + 0.814542D+01 1.0000000 +Fe P + 0.341430D+01 1.0000000 +Fe P + 0.140582D+01 1.0000000 +Fe P + 0.536946D+00 1.0000000 +Fe P + 0.115000D+00 1.0000000 +Fe P + 0.287500D-01 1.0000000 +Fe D + 0.138959D+03 0.370345D-02 + 0.413072D+02 0.283291D-01 + 0.154127D+02 0.118130D+00 + 0.620755D+01 0.312365D+00 + 0.262638D+01 0.500000D+00 +Fe D + 0.107913D+01 1.0000000 +Fe D + 0.414919D+00 1.0000000 +Fe D + 0.141420D+00 1.0000000 +Fe D + 0.451250D-01 1.0000000 +Fe F + 0.355300D+01 1.0000000 +Fe F + 0.789000D+00 1.0000000 +Fe F + 0.115000D+00 1.0000000 +Fe G + 0.180000D+01 1.0000000 +Fe G + 0.143750D+00 1.0000000 +end +basis "Co_aug-pcSseg-2" SPHERICAL +Co S + 0.135289D+07 0.552106D-04 + 0.202649D+06 0.429114D-03 + 0.461193D+05 0.225142D-02 + 0.130671D+05 0.942447D-02 + 0.426489D+04 0.334511D-01 + 0.154007D+04 0.101724D+00 + 0.601171D+03 0.253498D+00 + 0.245334D+03 0.479825D+00 + 0.104272D+03 0.500000D+00 + 0.456188D+02 0.182386D+00 +Co S + 0.365437D+03 -0.217877D-01 + 0.111596D+03 -0.105341D+00 + 0.175670D+02 0.500000D+00 + 0.738548D+01 0.489844D+00 +Co S + 0.117838D+02 -0.157476D+00 + 0.192535D+01 0.500000D+00 +Co S + 0.794337D+00 1.0000000 +Co S + 0.156762D+00 1.0000000 +Co S + 0.529833D-01 1.0000000 +Co S + 0.167740D-01 1.0000000 +Co P + 0.251394D+05 0.143650D-03 + 0.386761D+04 0.288854D-02 + 0.916901D+03 0.257848D-01 + 0.295563D+03 0.136951D+00 + 0.111320D+03 0.500000D+00 +Co P + 0.461125D+02 1.0000000 +Co P + 0.201107D+02 1.0000000 +Co P + 0.895122D+01 1.0000000 +Co P + 0.376995D+01 1.0000000 +Co P + 0.155269D+01 1.0000000 +Co P + 0.592631D+00 1.0000000 +Co P + 0.127000D+00 1.0000000 +Co P + 0.317500D-01 1.0000000 +Co D + 0.153018D+03 0.373669D-02 + 0.455070D+02 0.287907D-01 + 0.170026D+02 0.120441D+00 + 0.687390D+01 0.316031D+00 + 0.291423D+01 0.500000D+00 +Co D + 0.119883D+01 1.0000000 +Co D + 0.460853D+00 1.0000000 +Co D + 0.156963D+00 1.0000000 +Co D + 0.500510D-01 1.0000000 +Co F + 0.390800D+01 1.0000000 +Co F + 0.868000D+00 1.0000000 +Co F + 0.127000D+00 1.0000000 +Co G + 0.198000D+01 1.0000000 +Co G + 0.158750D+00 1.0000000 +end +basis "Ni_aug-pcSseg-2" SPHERICAL +Ni S + 0.145964D+07 0.549902D-04 + 0.218650D+06 0.427328D-03 + 0.497684D+05 0.224187D-02 + 0.140979D+05 0.939086D-02 + 0.459938D+04 0.333526D-01 + 0.166038D+04 0.101485D+00 + 0.648037D+03 0.253088D+00 + 0.264462D+03 0.479451D+00 + 0.112452D+03 0.500000D+00 + 0.492460D+02 0.182629D+00 +Ni S + 0.393934D+03 -0.218452D-01 + 0.120409D+03 -0.105698D+00 + 0.190393D+02 0.500000D+00 + 0.803120D+01 0.487502D+00 +Ni S + 0.128739D+02 -0.158443D+00 + 0.210866D+01 0.500000D+00 +Ni S + 0.867313D+00 1.0000000 +Ni S + 0.166822D+00 1.0000000 +Ni S + 0.557084D-01 1.0000000 +Ni S + 0.174390D-01 1.0000000 +Ni P + 0.272976D+05 0.142951D-03 + 0.419963D+04 0.287547D-02 + 0.995623D+03 0.256879D-01 + 0.321064D+03 0.136559D+00 + 0.121005D+03 0.500000D+00 +Ni P + 0.501567D+02 1.0000000 +Ni P + 0.219057D+02 1.0000000 +Ni P + 0.977309D+01 1.0000000 +Ni P + 0.413289D+01 1.0000000 +Ni P + 0.170214D+01 1.0000000 +Ni P + 0.649314D+00 1.0000000 +Ni P + 0.139000D+00 1.0000000 +Ni P + 0.347500D-01 1.0000000 +Ni D + 0.167608D+03 0.376447D-02 + 0.498724D+02 0.291796D-01 + 0.186628D+02 0.122307D+00 + 0.757032D+01 0.319017D+00 + 0.321312D+01 0.500000D+00 +Ni D + 0.132173D+01 1.0000000 +Ni D + 0.507180D+00 1.0000000 +Ni D + 0.172000D+00 1.0000000 +Ni D + 0.546250D-01 1.0000000 +Ni F + 0.429900D+01 1.0000000 +Ni F + 0.955000D+00 1.0000000 +Ni F + 0.139000D+00 1.0000000 +Ni G + 0.217800D+01 1.0000000 +Ni G + 0.173750D+00 1.0000000 +end +basis "Cu_aug-pcSseg-2" SPHERICAL +Cu S + 0.156898D+07 0.548616D-04 + 0.234997D+06 0.426507D-03 + 0.534834D+05 0.223744D-02 + 0.151514D+05 0.937138D-02 + 0.494276D+04 0.332979D-01 + 0.178375D+04 0.101401D+00 + 0.696084D+03 0.252934D+00 + 0.284127D+03 0.479312D+00 + 0.120875D+03 0.500000D+00 + 0.529882D+02 0.182677D+00 +Cu S + 0.423661D+03 -0.218877D-01 + 0.129583D+03 -0.106034D+00 + 0.205708D+02 0.500000D+00 + 0.870339D+01 0.485376D+00 +Cu S + 0.140110D+02 -0.159249D+00 + 0.229918D+01 0.500000D+00 +Cu S + 0.942775D+00 1.0000000 +Cu S + 0.177378D+00 1.0000000 +Cu S + 0.585209D-01 1.0000000 +Cu S + 0.181120D-01 1.0000000 +Cu P + 0.295422D+05 0.142214D-03 + 0.454496D+04 0.286055D-02 + 0.107760D+04 0.255705D-01 + 0.347572D+03 0.136121D+00 + 0.131028D+03 0.500000D+00 +Cu P + 0.543268D+02 1.0000000 +Cu P + 0.237533D+02 1.0000000 +Cu P + 0.106190D+02 1.0000000 +Cu P + 0.450635D+01 1.0000000 +Cu P + 0.185556D+01 1.0000000 +Cu P + 0.707450D+00 1.0000000 +Cu P + 0.151000D+00 1.0000000 +Cu P + 0.377500D-01 1.0000000 +Cu D + 0.182296D+03 0.380906D-02 + 0.542820D+02 0.296414D-01 + 0.203522D+02 0.124198D+00 + 0.828358D+01 0.321914D+00 + 0.351944D+01 0.500000D+00 +Cu D + 0.144713D+01 1.0000000 +Cu D + 0.553781D+00 1.0000000 +Cu D + 0.186592D+00 1.0000000 +Cu D + 0.589010D-01 1.0000000 +Cu F + 0.472900D+01 1.0000000 +Cu F + 0.105100D+01 1.0000000 +Cu F + 0.151000D+00 1.0000000 +Cu G + 0.239600D+01 1.0000000 +Cu G + 0.188750D+00 1.0000000 +end +basis "Zn_aug-pcSseg-2" SPHERICAL +Zn S + 0.168415D+07 0.545624D-04 + 0.252921D+06 0.422594D-03 + 0.575743D+05 0.222471D-02 + 0.162491D+05 0.937405D-02 + 0.528622D+04 0.333656D-01 + 0.190635D+04 0.101494D+00 + 0.744790D+03 0.252600D+00 + 0.304229D+03 0.479240D+00 + 0.129385D+03 0.500000D+00 + 0.567282D+02 0.181595D+00 +Zn S + 0.455362D+03 -0.217861D-01 + 0.139291D+03 -0.106012D+00 + 0.221270D+02 0.500000D+00 + 0.938317D+01 0.480571D+00 +Zn S + 0.151983D+02 -0.159702D+00 + 0.249502D+01 0.500000D+00 +Zn S + 0.102161D+01 1.0000000 +Zn S + 0.187767D+00 1.0000000 +Zn S + 0.612161D-01 1.0000000 +Zn S + 0.187360D-01 1.0000000 +Zn P + 0.313731D+05 0.143655D-03 + 0.482663D+04 0.288521D-02 + 0.114667D+04 0.256714D-01 + 0.370856D+03 0.136080D+00 + 0.139991D+03 0.500000D+00 +Zn P + 0.580641D+02 1.0000000 +Zn P + 0.254145D+02 1.0000000 +Zn P + 0.113879D+02 1.0000000 +Zn P + 0.485069D+01 1.0000000 +Zn P + 0.199762D+01 1.0000000 +Zn P + 0.762326D+00 1.0000000 +Zn P + 0.164000D+00 1.0000000 +Zn P + 0.410000D-01 1.0000000 +Zn D + 0.197567D+03 0.385054D-02 + 0.586413D+02 0.303452D-01 + 0.219399D+02 0.127453D+00 + 0.893691D+01 0.327380D+00 + 0.379829D+01 0.500000D+00 +Zn D + 0.156446D+01 1.0000000 +Zn D + 0.600207D+00 1.0000000 +Zn D + 0.202570D+00 1.0000000 +Zn D + 0.640440D-01 1.0000000 +Zn F + 0.520100D+01 1.0000000 +Zn F + 0.115600D+01 1.0000000 +Zn F + 0.164000D+00 1.0000000 +Zn G + 0.263500D+01 1.0000000 +Zn G + 0.205000D+00 1.0000000 +end +basis "Ga_aug-pcSseg-2" SPHERICAL +Ga S + 0.180505D+07 0.543298D-04 + 0.270366D+06 0.422268D-03 + 0.615411D+05 0.221517D-02 + 0.174327D+05 0.928164D-02 + 0.568551D+04 0.329994D-01 + 0.205171D+04 0.100534D+00 + 0.800936D+03 0.251086D+00 + 0.326977D+03 0.477296D+00 + 0.139204D+03 0.500000D+00 + 0.611113D+02 0.184145D+00 +Ga S + 0.485635D+03 -0.220742D-01 + 0.148805D+03 -0.106959D+00 + 0.238471D+02 0.500000D+00 + 0.101604D+02 0.484763D+00 +Ga S + 0.163921D+02 -0.161715D+00 + 0.272039D+01 0.500000D+00 +Ga S + 0.113879D+01 1.0000000 +Ga S + 0.240315D+00 1.0000000 +Ga S + 0.825281D-01 1.0000000 +Ga S + 0.265200D-01 1.0000000 +Ga P + 0.420363D+05 0.132963D-03 + 0.646712D+04 0.268530D-02 + 0.153214D+04 0.242823D-01 + 0.494748D+03 0.131521D+00 + 0.188104D+03 0.500000D+00 +Ga P + 0.785990D+02 1.0000000 +Ga P + 0.346964D+02 1.0000000 +Ga P + 0.157313D+02 1.0000000 +Ga P + 0.704987D+01 1.0000000 +Ga P + 0.311078D+01 1.0000000 +Ga P + 0.129728D+01 1.0000000 +Ga P + 0.458200D+00 1.0000000 +Ga P + 0.147291D+00 1.0000000 +Ga P + 0.444410D-01 1.0000000 +Ga P + 0.126460D-01 1.0000000 +Ga D + 0.239441D+03 0.299429D-02 + 0.713774D+02 0.241885D-01 + 0.268134D+02 0.106315D+00 + 0.110305D+02 0.284390D+00 + 0.477555D+01 0.462433D+00 + 0.201929D+01 0.500000D+00 +Ga D + 0.806636D+00 1.0000000 +Ga D + 0.290407D+00 1.0000000 +Ga D + 0.108000D+00 1.0000000 +Ga D + 0.373840D-01 1.0000000 +Ga F + 0.360000D+00 1.0000000 +Ga F + 0.505830D-01 1.0000000 +end +basis "Ge_aug-pcSseg-2" SPHERICAL +Ge S + 0.192581D+07 0.542845D-04 + 0.288475D+06 0.421791D-03 + 0.656670D+05 0.221243D-02 + 0.186047D+05 0.926716D-02 + 0.606932D+04 0.329388D-01 + 0.219052D+04 0.100388D+00 + 0.854976D+03 0.250980D+00 + 0.348954D+03 0.477419D+00 + 0.148633D+03 0.500000D+00 + 0.653413D+02 0.184524D+00 +Ge S + 0.517915D+03 -0.222236D-01 + 0.158831D+03 -0.107623D+00 + 0.256015D+02 0.500000D+00 + 0.109542D+02 0.486716D+00 +Ge S + 0.176324D+02 -0.162918D+00 + 0.295369D+01 0.500000D+00 +Ge S + 0.126578D+01 1.0000000 +Ge S + 0.296515D+00 1.0000000 +Ge S + 0.104184D+00 1.0000000 +Ge S + 0.342030D-01 1.0000000 +Ge P + 0.462453D+05 0.131563D-03 + 0.711466D+04 0.265823D-02 + 0.168542D+04 0.240771D-01 + 0.544413D+03 0.130707D+00 + 0.207170D+03 0.500000D+00 +Ge P + 0.866281D+02 1.0000000 +Ge P + 0.383058D+02 1.0000000 +Ge P + 0.174250D+02 1.0000000 +Ge P + 0.787580D+01 1.0000000 +Ge P + 0.349917D+01 1.0000000 +Ge P + 0.147875D+01 1.0000000 +Ge P + 0.533546D+00 1.0000000 +Ge P + 0.188229D+00 1.0000000 +Ge P + 0.604950D-01 1.0000000 +Ge P + 0.182680D-01 1.0000000 +Ge D + 0.280364D+03 0.258502D-02 + 0.835811D+02 0.213830D-01 + 0.314352D+02 0.969136D-01 + 0.130386D+02 0.265376D+00 + 0.572274D+01 0.449235D+00 + 0.246971D+01 0.500000D+00 +Ge D + 0.101693D+01 1.0000000 +Ge D + 0.382289D+00 1.0000000 +Ge D + 0.141000D+00 1.0000000 +Ge D + 0.484320D-01 1.0000000 +Ge F + 0.400000D+00 1.0000000 +Ge F + 0.730730D-01 1.0000000 +end +basis "As_aug-pcSseg-2" SPHERICAL +As S + 0.205788D+07 0.539326D-04 + 0.308298D+06 0.419114D-03 + 0.701575D+05 0.220001D-02 + 0.198658D+05 0.922219D-02 + 0.647855D+04 0.327896D-01 + 0.233791D+04 0.999782D-01 + 0.912442D+03 0.250211D+00 + 0.372372D+03 0.476576D+00 + 0.158700D+03 0.500000D+00 + 0.698379D+02 0.185617D+00 +As S + 0.551232D+03 -0.223663D-01 + 0.169178D+03 -0.108254D+00 + 0.274184D+02 0.500000D+00 + 0.117777D+02 0.488584D+00 +As S + 0.189177D+02 -0.163515D+00 + 0.319581D+01 0.500000D+00 +As S + 0.139883D+01 1.0000000 +As S + 0.355939D+00 1.0000000 +As S + 0.126297D+00 1.0000000 +As S + 0.418440D-01 1.0000000 +As P + 0.494467D+05 0.131053D-03 + 0.760719D+04 0.264807D-02 + 0.180210D+04 0.239940D-01 + 0.582150D+03 0.130389D+00 + 0.221495D+03 0.500000D+00 +As P + 0.926243D+02 1.0000000 +As P + 0.409817D+02 1.0000000 +As P + 0.186580D+02 1.0000000 +As P + 0.843871D+01 1.0000000 +As P + 0.374674D+01 1.0000000 +As P + 0.158991D+01 1.0000000 +As P + 0.548443D+00 1.0000000 +As P + 0.210558D+00 1.0000000 +As P + 0.722323D-01 1.0000000 +As P + 0.231880D-01 1.0000000 +As D + 0.325972D+03 0.224656D-02 + 0.972115D+02 0.189662D-01 + 0.366376D+02 0.881658D-01 + 0.153399D+02 0.246483D+00 + 0.682200D+01 0.434516D+00 + 0.300048D+01 0.500000D+00 +As D + 0.126872D+01 1.0000000 +As D + 0.493096D+00 1.0000000 +As D + 0.168000D+00 1.0000000 +As D + 0.535870D-01 1.0000000 +As F + 0.440000D+00 1.0000000 +As F + 0.927540D-01 1.0000000 +end +basis "Se_aug-pcSseg-2" SPHERICAL +Se S + 0.219124D+07 0.537073D-04 + 0.328253D+06 0.417372D-03 + 0.747091D+05 0.219015D-02 + 0.211599D+05 0.917818D-02 + 0.690160D+04 0.326359D-01 + 0.249053D+04 0.995614D-01 + 0.971960D+03 0.249405D+00 + 0.396640D+03 0.475658D+00 + 0.169134D+03 0.500000D+00 + 0.744972D+02 0.186705D+00 +Se S + 0.585477D+03 -0.225142D-01 + 0.179834D+03 -0.108890D+00 + 0.293033D+02 0.500000D+00 + 0.126366D+02 0.490749D+00 +Se S + 0.202419D+02 -0.164466D+00 + 0.345418D+01 0.500000D+00 +Se S + 0.154388D+01 1.0000000 +Se S + 0.420398D+00 1.0000000 +Se S + 0.150466D+00 1.0000000 +Se S + 0.502560D-01 1.0000000 +Se P + 0.529949D+05 0.130570D-03 + 0.815306D+04 0.263899D-02 + 0.193147D+04 0.239231D-01 + 0.624108D+03 0.130090D+00 + 0.237551D+03 0.500000D+00 +Se P + 0.993955D+02 1.0000000 +Se P + 0.440304D+02 1.0000000 +Se P + 0.200829D+02 1.0000000 +Se P + 0.911160D+01 1.0000000 +Se P + 0.405828D+01 1.0000000 +Se P + 0.173905D+01 1.0000000 +Se P + 0.599085D+00 1.0000000 +Se P + 0.231741D+00 1.0000000 +Se P + 0.797542D-01 1.0000000 +Se P + 0.256800D-01 1.0000000 +Se D + 0.360796D+03 0.214351D-02 + 0.107648D+03 0.182546D-01 + 0.406505D+02 0.856880D-01 + 0.170987D+02 0.241842D+00 + 0.764399D+01 0.432173D+00 + 0.339115D+01 0.500000D+00 +Se D + 0.145411D+01 1.0000000 +Se D + 0.578129D+00 1.0000000 +Se D + 0.214000D+00 1.0000000 +Se D + 0.737540D-01 1.0000000 +Se F + 0.480000D+00 1.0000000 +Se F + 0.102720D+00 1.0000000 +end +basis "Br_aug-pcSseg-2" SPHERICAL +Br S + 0.233198D+07 0.534072D-04 + 0.349325D+06 0.415050D-03 + 0.795047D+05 0.217809D-02 + 0.225101D+05 0.913481D-02 + 0.733894D+04 0.325008D-01 + 0.264761D+04 0.992022D-01 + 0.103317D+04 0.248709D+00 + 0.421565D+03 0.474938D+00 + 0.179831D+03 0.500000D+00 + 0.792767D+02 0.187549D+00 +Br S + 0.620820D+03 -0.226508D-01 + 0.190828D+03 -0.109491D+00 + 0.312500D+02 0.500000D+00 + 0.135265D+02 0.492770D+00 +Br S + 0.216101D+02 -0.165377D+00 + 0.372523D+01 0.500000D+00 +Br S + 0.169731D+01 1.0000000 +Br S + 0.489316D+00 1.0000000 +Br S + 0.175710D+00 1.0000000 +Br S + 0.588680D-01 1.0000000 +Br P + 0.577327D+05 0.129311D-03 + 0.888195D+04 0.261349D-02 + 0.210450D+04 0.237134D-01 + 0.680185D+03 0.129258D+00 + 0.258945D+03 0.500000D+00 +Br P + 0.108347D+03 1.0000000 +Br P + 0.480352D+02 1.0000000 +Br P + 0.219553D+02 1.0000000 +Br P + 0.100184D+02 1.0000000 +Br P + 0.448803D+01 1.0000000 +Br P + 0.194633D+01 1.0000000 +Br P + 0.689570D+00 1.0000000 +Br P + 0.269934D+00 1.0000000 +Br P + 0.936503D-01 1.0000000 +Br P + 0.303830D-01 1.0000000 +Br D + 0.400321D+03 0.202141D-02 + 0.119526D+03 0.173685D-01 + 0.452294D+02 0.824051D-01 + 0.191237D+02 0.235073D+00 + 0.860107D+01 0.427392D+00 + 0.385196D+01 0.500000D+00 +Br D + 0.167479D+01 1.0000000 +Br D + 0.678646D+00 1.0000000 +Br D + 0.252000D+00 1.0000000 +Br D + 0.871060D-01 1.0000000 +Br F + 0.530000D+00 1.0000000 +Br F + 0.121530D+00 1.0000000 +end +basis "Kr_aug-pcSseg-2" SPHERICAL +Kr S + 0.247013D+07 0.532762D-04 + 0.370135D+06 0.413950D-03 + 0.842372D+05 0.217208D-02 + 0.238693D+05 0.909401D-02 + 0.778914D+04 0.323376D-01 + 0.281030D+04 0.987953D-01 + 0.109643D+04 0.247936D+00 + 0.447321D+03 0.474038D+00 + 0.190852D+03 0.500000D+00 + 0.841704D+02 0.188165D+00 +Kr S + 0.657249D+03 -0.227840D-01 + 0.202147D+03 -0.110102D+00 + 0.332638D+02 0.500000D+00 + 0.144514D+02 0.494984D+00 +Kr S + 0.230228D+02 -0.166412D+00 + 0.401057D+01 0.500000D+00 +Kr S + 0.186075D+01 1.0000000 +Kr S + 0.562711D+00 1.0000000 +Kr S + 0.201992D+00 1.0000000 +Kr S + 0.676510D-01 1.0000000 +Kr P + 0.623770D+05 0.128304D-03 + 0.959647D+04 0.259484D-02 + 0.227236D+04 0.236024D-01 + 0.734155D+03 0.128908D+00 + 0.279692D+03 0.500000D+00 +Kr P + 0.117178D+03 1.0000000 +Kr P + 0.520469D+02 1.0000000 +Kr P + 0.238523D+02 1.0000000 +Kr P + 0.109457D+02 1.0000000 +Kr P + 0.493096D+01 1.0000000 +Kr P + 0.216236D+01 1.0000000 +Kr P + 0.785350D+00 1.0000000 +Kr P + 0.310893D+00 1.0000000 +Kr P + 0.108867D+00 1.0000000 +Kr P + 0.356270D-01 1.0000000 +Kr D + 0.453952D+03 0.181637D-02 + 0.135589D+03 0.158172D-01 + 0.514270D+02 0.762691D-01 + 0.219099D+02 0.221208D+00 + 0.994607D+01 0.414855D+00 + 0.451746D+01 0.500000D+00 +Kr D + 0.200197D+01 1.0000000 +Kr D + 0.827666D+00 1.0000000 +Kr D + 0.308000D+00 1.0000000 +Kr D + 0.106680D+00 1.0000000 +Kr F + 0.590000D+00 1.0000000 +Kr F + 0.142510D+00 1.0000000 +end diff --git a/src/basis/libraries/aug-pcsseg-3 b/src/basis/libraries/aug-pcsseg-3 new file mode 100644 index 0000000000..a461a1ebf1 --- /dev/null +++ b/src/basis/libraries/aug-pcsseg-3 @@ -0,0 +1,2924 @@ +# aug-pcSseg-3 EMSL Basis Set Exchange Library 9/22/15 11:33 AM +# Elements References +# -------- ---------- +# H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr: Frank Jensen, Segmented Contracted Basis Sets Optimized for Nuclear Magnetic Shielding, J. Chem. Theory Comp. 11, 132 (2015). +# + + + +basis "H_aug-pcSseg-3" SPHERICAL +H S + 0.765363D+03 0.337953D-03 + 0.114768D+03 0.262513D-02 + 0.261385D+02 0.137591D-01 + 0.741801D+01 0.570930D-01 + 0.243212D+01 0.192568D+00 + 0.880001D+00 0.500000D+00 +H S + 0.338438D+00 1.0000000 +H S + 0.134045D+00 1.0000000 +H S + 0.520726D-01 1.0000000 +H S + 0.187700D-01 1.0000000 +H P + 0.390000D+02 0.359880D-01 + 0.650000D+01 0.500000D+00 +H P + 0.155000D+01 1.0000000 +H P + 0.550000D+00 1.0000000 +H P + 0.200000D+00 1.0000000 +H P + 0.563110D-01 1.0000000 +H D + 0.195000D+01 1.0000000 +H D + 0.650000D+00 1.0000000 +H D + 0.750810D-01 1.0000000 +H F + 0.220000D+01 1.0000000 +H F + 0.938520D-01 1.0000000 +end +basis "He_aug-pcSseg-3" SPHERICAL +He S + 0.216842D+04 0.400235D-03 + 0.325139D+03 0.310446D-02 + 0.740268D+02 0.161687D-01 + 0.209838D+02 0.656967D-01 + 0.684741D+01 0.210258D+00 + 0.244009D+01 0.500000D+00 +He S + 0.902695D+00 1.0000000 +He S + 0.333189D+00 1.0000000 +He S + 0.124147D+00 1.0000000 +He S + 0.430490D-01 1.0000000 +He P + 0.642000D+02 0.194830D-01 + 0.107000D+02 0.500000D+00 +He P + 0.255000D+01 1.0000000 +He P + 0.900000D+00 1.0000000 +He P + 0.330000D+00 1.0000000 +He P + 0.129150D+00 1.0000000 +He D + 0.320000D+01 1.0000000 +He D + 0.107000D+01 1.0000000 +He D + 0.172200D+00 1.0000000 +He F + 0.320000D+01 1.0000000 +He F + 0.215250D+00 1.0000000 +end +basis "Li_aug-pcSseg-3" SPHERICAL +Li S + 0.167676D+05 0.548482D-04 + 0.251260D+04 0.426081D-03 + 0.571962D+03 0.223529D-02 + 0.162044D+03 0.935746D-02 + 0.528937D+02 0.330788D-01 + 0.191144D+02 0.985546D-01 + 0.744282D+01 0.235105D+00 + 0.310814D+01 0.374041D+00 + 0.123859D+01 0.500000D+00 +Li S + 0.230122D+01 0.157041D+00 + 0.575547D+00 0.500000D+00 + 0.319787D+00 0.165700D+00 +Li S + 0.978919D-01 1.0000000 +Li S + 0.430982D-01 1.0000000 +Li S + 0.182277D-01 1.0000000 +Li S + 0.710790D-02 1.0000000 +Li P + 0.591762D+02 0.293122D-01 + 0.910401D+01 0.500000D+00 +Li P + 0.199073D+01 1.0000000 +Li P + 0.547528D+00 1.0000000 +Li P + 0.186669D+00 1.0000000 +Li P + 0.644471D-01 1.0000000 +Li P + 0.220115D-01 1.0000000 +Li P + 0.213240D-01 1.0000000 +Li D + 0.480000D+00 1.0000000 +Li D + 0.150000D+00 1.0000000 +Li D + 0.284320D-01 1.0000000 +Li F + 0.350000D+00 1.0000000 +Li F + 0.355390D-01 1.0000000 +end +basis "Be_aug-pcSseg-3" SPHERICAL +Be S + 0.451328D+05 0.369951D-04 + 0.676189D+04 0.287551D-03 + 0.153924D+04 0.150981D-02 + 0.436048D+03 0.634391D-02 + 0.142288D+03 0.227074D-01 + 0.513976D+02 0.702526D-01 + 0.200404D+02 0.182348D+00 + 0.838919D+01 0.346016D+00 + 0.315888D+01 0.500000D+00 +Be S + 0.498639D+01 0.164771D+00 + 0.150654D+01 0.500000D+00 + 0.713794D+00 0.194595D+00 +Be S + 0.233638D+00 1.0000000 +Be S + 0.929844D-01 1.0000000 +Be S + 0.370775D-01 1.0000000 +Be S + 0.136930D-01 1.0000000 +Be P + 0.916683D+02 0.288407D-01 + 0.141028D+02 0.500000D+00 +Be P + 0.312396D+01 1.0000000 +Be P + 0.875722D+00 1.0000000 +Be P + 0.298791D+00 1.0000000 +Be P + 0.102936D+00 1.0000000 +Be P + 0.344927D-01 1.0000000 +Be P + 0.410780D-01 1.0000000 +Be D + 0.800000D+00 1.0000000 +Be D + 0.250000D+00 1.0000000 +Be D + 0.547710D-01 1.0000000 +Be F + 0.550000D+00 1.0000000 +Be F + 0.684630D-01 1.0000000 +end +basis "B_aug-pcSseg-3" SPHERICAL +B S + 0.865940D+05 0.305111D-04 + 0.129706D+05 0.237202D-03 + 0.295170D+04 0.124641D-02 + 0.836053D+03 0.524374D-02 + 0.272779D+03 0.188482D-01 + 0.985332D+02 0.590219D-01 + 0.385109D+02 0.157175D+00 + 0.162891D+02 0.311618D+00 + 0.618043D+01 0.500000D+00 +B S + 0.956670D+01 0.136896D+00 + 0.292535D+01 0.500000D+00 + 0.133841D+01 0.228480D+00 +B S + 0.422398D+00 1.0000000 +B S + 0.166416D+00 1.0000000 +B S + 0.645821D-01 1.0000000 +B S + 0.232580D-01 1.0000000 +B P + 0.587737D+03 0.296802D-02 + 0.904211D+02 0.587795D-01 + 0.212377D+02 0.500000D+00 +B P + 0.658132D+01 1.0000000 +B P + 0.257179D+01 1.0000000 +B P + 0.105508D+01 1.0000000 +B P + 0.453800D+00 1.0000000 +B P + 0.195464D+00 1.0000000 +B P + 0.834724D-01 1.0000000 +B P + 0.333661D-01 1.0000000 +B P + 0.123500D-01 1.0000000 +B D + 0.400000D+01 1.0000000 +B D + 0.105000D+01 1.0000000 +B D + 0.400000D+00 1.0000000 +B D + 0.150000D+00 1.0000000 +B D + 0.370500D-01 1.0000000 +B F + 0.120000D+01 1.0000000 +B F + 0.520000D+00 1.0000000 +B F + 0.494000D-01 1.0000000 +B G + 0.130000D+01 1.0000000 +B G + 0.617500D-01 1.0000000 +end +basis "C_aug-pcSseg-3" SPHERICAL +C S + 0.143581D+06 0.267190D-04 + 0.215133D+05 0.207621D-03 + 0.489740D+04 0.109088D-02 + 0.138722D+04 0.459228D-02 + 0.452628D+03 0.165435D-01 + 0.163519D+03 0.521382D-01 + 0.639884D+02 0.141043D+00 + 0.271173D+02 0.291555D+00 + 0.102722D+02 0.500000D+00 +C S + 0.156528D+02 0.120341D+00 + 0.478395D+01 0.500000D+00 + 0.213710D+01 0.245824D+00 +C S + 0.665860D+00 1.0000000 +C S + 0.259029D+00 1.0000000 +C S + 0.971914D-01 1.0000000 +C S + 0.339220D-01 1.0000000 +C P + 0.959030D+03 0.290247D-02 + 0.147543D+03 0.577954D-01 + 0.347418D+02 0.500000D+00 +C P + 0.108264D+02 1.0000000 +C P + 0.415975D+01 1.0000000 +C P + 0.170307D+01 1.0000000 +C P + 0.731895D+00 1.0000000 +C P + 0.315028D+00 1.0000000 +C P + 0.131999D+00 1.0000000 +C P + 0.517848D-01 1.0000000 +C P + 0.188380D-01 1.0000000 +C D + 0.520000D+01 1.0000000 +C D + 0.135000D+01 1.0000000 +C D + 0.520000D+00 1.0000000 +C D + 0.200000D+00 1.0000000 +C D + 0.565130D-01 1.0000000 +C F + 0.150000D+01 1.0000000 +C F + 0.650000D+00 1.0000000 +C F + 0.753510D-01 1.0000000 +C G + 0.140000D+01 1.0000000 +C G + 0.941890D-01 1.0000000 +end +basis "N_aug-pcSseg-3" SPHERICAL +N S + 0.215819D+06 0.243667D-04 + 0.323277D+05 0.189390D-03 + 0.735786D+04 0.995356D-03 + 0.208412D+04 0.419220D-02 + 0.680035D+03 0.151197D-01 + 0.245689D+03 0.478525D-01 + 0.961293D+02 0.131016D+00 + 0.406593D+02 0.280076D+00 + 0.153446D+02 0.500000D+00 +N S + 0.230987D+02 0.110962D+00 + 0.705507D+01 0.500000D+00 + 0.310495D+01 0.256277D+00 +N S + 0.963116D+00 1.0000000 +N S + 0.368896D+00 1.0000000 +N S + 0.134427D+00 1.0000000 +N S + 0.456580D-01 1.0000000 +N P + 0.141606D+04 0.286616D-02 + 0.217855D+03 0.572307D-01 + 0.513777D+02 0.500000D+00 +N P + 0.160677D+02 1.0000000 +N P + 0.610124D+01 1.0000000 +N P + 0.249806D+01 1.0000000 +N P + 0.107148D+01 1.0000000 +N P + 0.458362D+00 1.0000000 +N P + 0.189276D+00 1.0000000 +N P + 0.733681D-01 1.0000000 +N P + 0.263930D-01 1.0000000 +N D + 0.600000D+01 1.0000000 +N D + 0.165000D+01 1.0000000 +N D + 0.650000D+00 1.0000000 +N D + 0.250000D+00 1.0000000 +N D + 0.791800D-01 1.0000000 +N F + 0.180000D+01 1.0000000 +N F + 0.770000D+00 1.0000000 +N F + 0.105570D+00 1.0000000 +N G + 0.150000D+01 1.0000000 +N G + 0.131970D+00 1.0000000 +end +basis "O_aug-pcSseg-3" SPHERICAL +O S + 0.297874D+06 0.229997D-04 + 0.446128D+05 0.178787D-03 + 0.101544D+05 0.939588D-03 + 0.287635D+04 0.395840D-02 + 0.938366D+03 0.142931D-01 + 0.338860D+03 0.453776D-01 + 0.132417D+03 0.125417D+00 + 0.557372D+02 0.275002D+00 + 0.208655D+02 0.500000D+00 +O S + 0.313340D+02 0.108874D+00 + 0.957343D+01 0.500000D+00 + 0.420898D+01 0.261071D+00 +O S + 0.132803D+01 1.0000000 +O S + 0.509670D+00 1.0000000 +O S + 0.184277D+00 1.0000000 +O S + 0.621340D-01 1.0000000 +O P + 0.187489D+04 0.286393D-02 + 0.288445D+03 0.572410D-01 + 0.681261D+02 0.500000D+00 +O P + 0.215679D+02 1.0000000 +O P + 0.823414D+01 1.0000000 +O P + 0.336796D+01 1.0000000 +O P + 0.143385D+01 1.0000000 +O P + 0.600576D+00 1.0000000 +O P + 0.237909D+00 1.0000000 +O P + 0.880635D-01 1.0000000 +O P + 0.303500D-01 1.0000000 +O D + 0.700000D+01 1.0000000 +O D + 0.200000D+01 1.0000000 +O D + 0.800000D+00 1.0000000 +O D + 0.300000D+00 1.0000000 +O D + 0.910510D-01 1.0000000 +O F + 0.210000D+01 1.0000000 +O F + 0.900000D+00 1.0000000 +O F + 0.121400D+00 1.0000000 +O G + 0.160000D+01 1.0000000 +O G + 0.151750D+00 1.0000000 +end +basis "F_aug-pcSseg-3" SPHERICAL +F S + 0.396439D+06 0.219017D-04 + 0.593771D+05 0.170257D-03 + 0.135140D+05 0.894910D-03 + 0.382771D+04 0.377107D-02 + 0.124874D+04 0.136243D-01 + 0.450873D+03 0.433593D-01 + 0.176024D+03 0.120740D+00 + 0.738615D+02 0.269907D+00 + 0.275355D+02 0.500000D+00 +F S + 0.411896D+02 0.105405D+00 + 0.125741D+02 0.500000D+00 + 0.550631D+01 0.266435D+00 +F S + 0.174774D+01 1.0000000 +F S + 0.669105D+00 1.0000000 +F S + 0.240012D+00 1.0000000 +F S + 0.803310D-01 1.0000000 +F P + 0.233042D+04 0.286090D-02 + 0.358526D+03 0.571724D-01 + 0.846998D+02 0.500000D+00 +F P + 0.268415D+02 1.0000000 +F P + 0.101837D+02 1.0000000 +F P + 0.417654D+01 1.0000000 +F P + 0.177542D+01 1.0000000 +F P + 0.741685D+00 1.0000000 +F P + 0.294241D+00 1.0000000 +F P + 0.109976D+00 1.0000000 +F P + 0.382460D-01 1.0000000 +F D + 0.840000D+01 1.0000000 +F D + 0.260000D+01 1.0000000 +F D + 0.100000D+01 1.0000000 +F D + 0.350000D+00 1.0000000 +F D + 0.114740D+00 1.0000000 +F F + 0.260000D+01 1.0000000 +F F + 0.105000D+01 1.0000000 +F F + 0.152980D+00 1.0000000 +F G + 0.170000D+01 1.0000000 +F G + 0.191230D+00 1.0000000 +end +basis "Ne_aug-pcSseg-3" SPHERICAL +Ne S + 0.510469D+06 0.210836D-04 + 0.764520D+05 0.163895D-03 + 0.174080D+05 0.860786D-03 + 0.493142D+04 0.362889D-02 + 0.160817D+04 0.131287D-01 + 0.580306D+03 0.418754D-01 + 0.226348D+03 0.117302D+00 + 0.947307D+02 0.266341D+00 + 0.352287D+02 0.500000D+00 +Ne S + 0.524164D+02 0.102520D+00 + 0.160116D+02 0.500000D+00 + 0.698003D+01 0.270720D+00 +Ne S + 0.221793D+01 1.0000000 +Ne S + 0.844395D+00 1.0000000 +Ne S + 0.300330D+00 1.0000000 +Ne S + 0.997260D-01 1.0000000 +Ne P + 0.286539D+04 0.286029D-02 + 0.440830D+03 0.571238D-01 + 0.104220D+03 0.500000D+00 +Ne P + 0.330574D+02 1.0000000 +Ne P + 0.124669D+02 1.0000000 +Ne P + 0.511395D+01 1.0000000 +Ne P + 0.216841D+01 1.0000000 +Ne P + 0.902938D+00 1.0000000 +Ne P + 0.358814D+00 1.0000000 +Ne P + 0.134844D+00 1.0000000 +Ne P + 0.471320D-01 1.0000000 +Ne D + 0.100000D+02 1.0000000 +Ne D + 0.300000D+01 1.0000000 +Ne D + 0.115000D+01 1.0000000 +Ne D + 0.400000D+00 1.0000000 +Ne D + 0.141400D+00 1.0000000 +Ne F + 0.280000D+01 1.0000000 +Ne F + 0.115000D+01 1.0000000 +Ne F + 0.188530D+00 1.0000000 +Ne G + 0.180000D+01 1.0000000 +Ne G + 0.235660D+00 1.0000000 +end +basis "Na_aug-pcSseg-3" SPHERICAL +Na S + 0.431559D+06 0.264167D-04 + 0.646498D+05 0.205316D-03 + 0.147155D+05 0.107846D-02 + 0.416919D+04 0.453669D-02 + 0.136007D+04 0.163312D-01 + 0.490899D+03 0.514213D-01 + 0.191567D+03 0.139239D+00 + 0.791503D+02 0.312440D+00 + 0.340517D+02 0.519283D+00 + 0.150457D+02 0.500000D+00 + 0.665355D+01 0.177126D+00 +Na S + 0.131134D+03 -0.461014D-02 + 0.405944D+02 -0.366414D-01 + 0.147837D+02 -0.109925D+00 + 0.262202D+01 0.412302D+00 + 0.102399D+01 0.500000D+00 +Na S + 0.126141D+01 0.288600D+00 + 0.429184D+00 0.500000D+00 +Na S + 0.797567D-01 1.0000000 +Na S + 0.369033D-01 1.0000000 +Na S + 0.167525D-01 1.0000000 +Na S + 0.697190D-02 1.0000000 +Na P + 0.744673D+04 0.418162D-04 + 0.114565D+04 0.846285D-03 + 0.271957D+03 0.763265D-02 + 0.884085D+02 0.409011D-01 + 0.330239D+02 0.172037D+00 + 0.134670D+02 0.500000D+00 +Na P + 0.592527D+01 1.0000000 +Na P + 0.266564D+01 1.0000000 +Na P + 0.118952D+01 1.0000000 +Na P + 0.514436D+00 1.0000000 +Na P + 0.211923D+00 1.0000000 +Na P + 0.100000D+00 1.0000000 +Na P + 0.370000D-01 1.0000000 +Na P + 0.127470D-01 1.0000000 +Na D + 0.910000D+00 1.0000000 +Na D + 0.190000D+00 1.0000000 +Na D + 0.382400D-01 1.0000000 +Na F + 0.270000D+00 1.0000000 +Na F + 0.509870D-01 1.0000000 +end +basis "Mg_aug-pcSseg-3" SPHERICAL +Mg S + 0.538259D+06 0.245171D-04 + 0.805844D+05 0.190712D-03 + 0.183370D+05 0.100214D-02 + 0.519433D+04 0.421655D-02 + 0.169476D+04 0.151856D-01 + 0.611505D+03 0.479832D-01 + 0.238275D+03 0.131144D+00 + 0.981804D+02 0.298073D+00 + 0.422541D+02 0.502336D+00 + 0.187245D+02 0.500000D+00 + 0.830456D+01 0.189152D+00 +Mg S + 0.149806D+03 -0.541681D-02 + 0.468043D+02 -0.411145D-01 + 0.174271D+02 -0.116283D+00 + 0.333187D+01 0.389056D+00 + 0.137463D+01 0.500000D+00 +Mg S + 0.174095D+01 0.268043D+00 + 0.624536D+00 0.500000D+00 +Mg S + 0.175615D+00 1.0000000 +Mg S + 0.770183D-01 1.0000000 +Mg S + 0.312628D-01 1.0000000 +Mg S + 0.117370D-01 1.0000000 +Mg P + 0.985133D+04 0.398260D-04 + 0.151559D+04 0.806925D-03 + 0.359697D+03 0.731656D-02 + 0.116778D+03 0.398442D-01 + 0.436050D+02 0.169656D+00 + 0.179485D+02 0.500000D+00 +Mg P + 0.794618D+01 1.0000000 +Mg P + 0.360728D+01 1.0000000 +Mg P + 0.164510D+01 1.0000000 +Mg P + 0.741391D+00 1.0000000 +Mg P + 0.316719D+00 1.0000000 +Mg P + 0.149000D+00 1.0000000 +Mg P + 0.550000D-01 1.0000000 +Mg P + 0.189060D-01 1.0000000 +Mg D + 0.120000D+01 1.0000000 +Mg D + 0.250000D+00 1.0000000 +Mg D + 0.567190D-01 1.0000000 +Mg F + 0.330000D+00 1.0000000 +Mg F + 0.756250D-01 1.0000000 +end +basis "Al_aug-pcSseg-3" SPHERICAL +Al S + 0.635624D+06 0.243184D-04 + 0.952145D+05 0.189007D-03 + 0.216738D+05 0.992840D-03 + 0.614015D+04 0.417817D-02 + 0.200300D+04 0.150538D-01 + 0.722828D+03 0.475525D-01 + 0.281884D+03 0.129947D+00 + 0.116314D+03 0.295451D+00 + 0.502329D+02 0.497857D+00 + 0.223667D+02 0.500000D+00 + 0.997301D+01 0.193765D+00 +Al S + 0.173942D+03 -0.559917D-02 + 0.545119D+02 -0.418522D-01 + 0.205252D+02 -0.115485D+00 + 0.406056D+01 0.364677D+00 + 0.172859D+01 0.500000D+00 +Al S + 0.227248D+01 0.250028D+00 + 0.824429D+00 0.500000D+00 +Al S + 0.291943D+00 1.0000000 +Al S + 0.126844D+00 1.0000000 +Al S + 0.510732D-01 1.0000000 +Al S + 0.190320D-01 1.0000000 +Al P + 0.131413D+05 0.380160D-04 + 0.202174D+04 0.771601D-03 + 0.479310D+03 0.704560D-02 + 0.155255D+03 0.390565D-01 + 0.580075D+02 0.167606D+00 + 0.241927D+02 0.500000D+00 +Al P + 0.108073D+02 1.0000000 +Al P + 0.497724D+01 1.0000000 +Al P + 0.231619D+01 1.0000000 +Al P + 0.107810D+01 1.0000000 +Al P + 0.490484D+00 1.0000000 +Al P + 0.205125D+00 1.0000000 +Al P + 0.793446D-01 1.0000000 +Al P + 0.289466D-01 1.0000000 +Al P + 0.984220D-02 1.0000000 +Al D + 0.560000D+01 1.0000000 +Al D + 0.147000D+01 1.0000000 +Al D + 0.440000D+00 1.0000000 +Al D + 0.160000D+00 1.0000000 +Al D + 0.295270D-01 1.0000000 +Al F + 0.960000D+00 1.0000000 +Al F + 0.320000D+00 1.0000000 +Al F + 0.393690D-01 1.0000000 +Al G + 0.580000D+00 1.0000000 +Al G + 0.492110D-01 1.0000000 +end +basis "Si_aug-pcSseg-3" SPHERICAL +Si S + 0.747498D+06 0.237923D-04 + 0.112033D+06 0.184787D-03 + 0.255130D+05 0.970315D-03 + 0.722898D+04 0.408310D-02 + 0.235907D+04 0.147030D-01 + 0.851775D+03 0.464545D-01 + 0.332258D+03 0.127250D+00 + 0.137061D+03 0.290733D+00 + 0.592327D+02 0.492329D+00 + 0.264206D+02 0.500000D+00 + 0.118100D+02 0.197865D+00 +Si S + 0.202088D+03 -0.544396D-02 + 0.633708D+02 -0.405983D-01 + 0.240072D+02 -0.111025D+00 + 0.481368D+01 0.343183D+00 + 0.210926D+01 0.500000D+00 +Si S + 0.287710D+01 0.217653D+00 + 0.103697D+01 0.500000D+00 +Si S + 0.455484D+00 1.0000000 +Si S + 0.187206D+00 1.0000000 +Si S + 0.733973D-01 1.0000000 +Si S + 0.266840D-01 1.0000000 +Si P + 0.150382D+05 0.379716D-04 + 0.231358D+04 0.770788D-03 + 0.548579D+03 0.703237D-02 + 0.178033D+03 0.387868D-01 + 0.667629D+02 0.166060D+00 + 0.277733D+02 0.500000D+00 +Si P + 0.124079D+02 1.0000000 +Si P + 0.570893D+01 1.0000000 +Si P + 0.264431D+01 1.0000000 +Si P + 0.120843D+01 1.0000000 +Si P + 0.516234D+00 1.0000000 +Si P + 0.231972D+00 1.0000000 +Si P + 0.981113D-01 1.0000000 +Si P + 0.383755D-01 1.0000000 +Si P + 0.139210D-01 1.0000000 +Si D + 0.666000D+01 1.0000000 +Si D + 0.175000D+01 1.0000000 +Si D + 0.520000D+00 1.0000000 +Si D + 0.190000D+00 1.0000000 +Si D + 0.417640D-01 1.0000000 +Si F + 0.115000D+01 1.0000000 +Si F + 0.380000D+00 1.0000000 +Si F + 0.556850D-01 1.0000000 +Si G + 0.650000D+00 1.0000000 +Si G + 0.696060D-01 1.0000000 +end +basis "P_aug-pcSseg-3" SPHERICAL +P S + 0.866084D+06 0.234863D-04 + 0.129724D+06 0.182550D-03 + 0.295299D+05 0.958818D-03 + 0.836806D+04 0.403315D-02 + 0.273130D+04 0.145229D-01 + 0.986418D+03 0.458816D-01 + 0.384999D+03 0.125730D+00 + 0.158950D+03 0.287691D+00 + 0.688257D+02 0.488132D+00 + 0.307827D+02 0.500000D+00 + 0.137974D+02 0.201500D+00 +P S + 0.233239D+03 -0.518782D-02 + 0.731494D+02 -0.387465D-01 + 0.278301D+02 -0.105629D+00 + 0.558310D+01 0.331375D+00 + 0.250585D+01 0.500000D+00 +P S + 0.353206D+01 0.180143D+00 + 0.124707D+01 0.500000D+00 +P S + 0.665884D+00 1.0000000 +P S + 0.251973D+00 1.0000000 +P S + 0.966409D-01 1.0000000 +P S + 0.344250D-01 1.0000000 +P P + 0.183416D+05 0.369307D-04 + 0.282179D+04 0.750121D-03 + 0.668877D+03 0.686309D-02 + 0.216902D+03 0.381426D-01 + 0.814129D+02 0.163988D+00 + 0.339977D+02 0.500000D+00 +P P + 0.152309D+02 1.0000000 +P P + 0.705993D+01 1.0000000 +P P + 0.331474D+01 1.0000000 +P P + 0.153501D+01 1.0000000 +P P + 0.667849D+00 1.0000000 +P P + 0.300404D+00 1.0000000 +P P + 0.128611D+00 1.0000000 +P P + 0.511801D-01 1.0000000 +P P + 0.188650D-01 1.0000000 +P D + 0.771000D+01 1.0000000 +P D + 0.203000D+01 1.0000000 +P D + 0.600000D+00 1.0000000 +P D + 0.220000D+00 1.0000000 +P D + 0.565960D-01 1.0000000 +P F + 0.134000D+01 1.0000000 +P F + 0.450000D+00 1.0000000 +P F + 0.754620D-01 1.0000000 +P G + 0.720000D+00 1.0000000 +P G + 0.943270D-01 1.0000000 +end +basis "S_aug-pcSseg-3" SPHERICAL +S S + 0.101043D+07 0.225755D-04 + 0.151382D+06 0.175427D-03 + 0.344618D+05 0.921453D-03 + 0.976551D+04 0.387659D-02 + 0.318691D+04 0.139721D-01 + 0.115020D+04 0.442476D-01 + 0.448472D+03 0.121797D+00 + 0.184940D+03 0.280391D+00 + 0.800986D+02 0.479528D+00 + 0.358567D+02 0.500000D+00 + 0.160833D+02 0.207538D+00 +S S + 0.263521D+03 -0.577895D-02 + 0.826776D+02 -0.429129D-01 + 0.316585D+02 -0.114625D+00 + 0.658199D+01 0.333388D+00 + 0.303513D+01 0.500000D+00 +S S + 0.422715D+01 0.201996D+00 + 0.156921D+01 0.500000D+00 +S S + 0.756397D+00 1.0000000 +S S + 0.304687D+00 1.0000000 +S S + 0.118508D+00 1.0000000 +S S + 0.427670D-01 1.0000000 +S P + 0.219215D+05 0.361943D-04 + 0.337253D+04 0.735364D-03 + 0.799455D+03 0.673790D-02 + 0.259289D+03 0.376008D-01 + 0.974846D+02 0.162057D+00 + 0.408315D+02 0.500000D+00 +S P + 0.183181D+02 1.0000000 +S P + 0.851281D+01 1.0000000 +S P + 0.401224D+01 1.0000000 +S P + 0.186638D+01 1.0000000 +S P + 0.814974D+00 1.0000000 +S P + 0.359582D+00 1.0000000 +S P + 0.150203D+00 1.0000000 +S P + 0.592518D-01 1.0000000 +S P + 0.216640D-01 1.0000000 +S D + 0.876000D+01 1.0000000 +S D + 0.230000D+01 1.0000000 +S D + 0.680000D+00 1.0000000 +S D + 0.250000D+00 1.0000000 +S D + 0.649930D-01 1.0000000 +S F + 0.153000D+01 1.0000000 +S F + 0.510000D+00 1.0000000 +S F + 0.866570D-01 1.0000000 +S G + 0.790000D+00 1.0000000 +S G + 0.108320D+00 1.0000000 +end +basis "Cl_aug-pcSseg-3" SPHERICAL +Cl S + 0.114796D+07 0.223930D-04 + 0.171987D+06 0.173982D-03 + 0.391531D+05 0.913957D-03 + 0.110935D+05 0.384596D-02 + 0.362017D+04 0.138612D-01 + 0.130679D+04 0.438988D-01 + 0.509620D+03 0.120928D+00 + 0.210254D+03 0.278600D+00 + 0.912315D+02 0.476588D+00 + 0.409599D+02 0.500000D+00 + 0.184349D+02 0.210828D+00 +Cl S + 0.297511D+03 -0.629864D-02 + 0.932578D+02 -0.468479D-01 + 0.358225D+02 -0.123807D+00 + 0.766438D+01 0.334817D+00 + 0.363193D+01 0.500000D+00 +Cl S + 0.499174D+01 0.212530D+00 + 0.192255D+01 0.500000D+00 +Cl S + 0.872014D+00 1.0000000 +Cl S + 0.360677D+00 1.0000000 +Cl S + 0.141204D+00 1.0000000 +Cl S + 0.512670D-01 1.0000000 +Cl P + 0.260667D+05 0.353694D-04 + 0.401026D+04 0.719185D-03 + 0.950096D+03 0.660743D-02 + 0.307959D+03 0.370652D-01 + 0.115917D+03 0.160168D+00 + 0.486821D+02 0.500000D+00 +Cl P + 0.218698D+02 1.0000000 +Cl P + 0.101999D+02 1.0000000 +Cl P + 0.483866D+01 1.0000000 +Cl P + 0.226866D+01 1.0000000 +Cl P + 0.100489D+01 1.0000000 +Cl P + 0.443421D+00 1.0000000 +Cl P + 0.184856D+00 1.0000000 +Cl P + 0.732432D-01 1.0000000 +Cl P + 0.268890D-01 1.0000000 +Cl D + 0.981000D+01 1.0000000 +Cl D + 0.258000D+01 1.0000000 +Cl D + 0.760000D+00 1.0000000 +Cl D + 0.280000D+00 1.0000000 +Cl D + 0.806680D-01 1.0000000 +Cl F + 0.172000D+01 1.0000000 +Cl F + 0.570000D+00 1.0000000 +Cl F + 0.107560D+00 1.0000000 +Cl G + 0.860000D+00 1.0000000 +Cl G + 0.134450D+00 1.0000000 +end +basis "Ar_aug-pcSseg-3" SPHERICAL +Ar S + 0.131101D+07 0.217557D-04 + 0.196373D+06 0.169095D-03 + 0.447039D+05 0.888222D-03 + 0.126648D+05 0.373961D-02 + 0.413121D+04 0.134900D-01 + 0.149083D+04 0.427599D-01 + 0.581354D+03 0.118031D+00 + 0.239863D+03 0.272890D+00 + 0.104176D+03 0.469657D+00 + 0.468276D+02 0.500000D+00 + 0.210958D+02 0.216299D+00 +Ar S + 0.333754D+03 -0.668980D-02 + 0.104595D+03 -0.497892D-01 + 0.403003D+02 -0.130579D+00 + 0.879304D+01 0.335278D+00 + 0.427589D+01 0.500000D+00 +Ar S + 0.583499D+01 0.211076D+00 + 0.230232D+01 0.500000D+00 +Ar S + 0.103569D+01 1.0000000 +Ar S + 0.428738D+00 1.0000000 +Ar S + 0.167168D+00 1.0000000 +Ar S + 0.604650D-01 1.0000000 +Ar P + 0.303057D+05 0.347691D-04 + 0.466242D+04 0.707056D-03 + 0.110465D+04 0.650144D-02 + 0.358110D+03 0.365715D-01 + 0.134943D+03 0.158421D+00 + 0.567297D+02 0.500000D+00 +Ar P + 0.254900D+02 1.0000000 +Ar P + 0.119150D+02 1.0000000 +Ar P + 0.569033D+01 1.0000000 +Ar P + 0.269192D+01 1.0000000 +Ar P + 0.121211D+01 1.0000000 +Ar P + 0.535317D+00 1.0000000 +Ar P + 0.223765D+00 1.0000000 +Ar P + 0.890044D-01 1.0000000 +Ar P + 0.327930D-01 1.0000000 +Ar D + 0.108600D+02 1.0000000 +Ar D + 0.286000D+01 1.0000000 +Ar D + 0.840000D+00 1.0000000 +Ar D + 0.310000D+00 1.0000000 +Ar D + 0.983800D-01 1.0000000 +Ar F + 0.191000D+01 1.0000000 +Ar F + 0.630000D+00 1.0000000 +Ar F + 0.131170D+00 1.0000000 +Ar G + 0.930000D+00 1.0000000 +Ar G + 0.163970D+00 1.0000000 +end +basis "K_aug-pcSseg-3" SPHERICAL +K S + 0.251639D+07 0.111625D-04 + 0.377436D+06 0.865275D-04 + 0.860987D+05 0.453512D-03 + 0.244326D+05 0.190957D-02 + 0.797848D+04 0.691895D-02 + 0.288186D+04 0.222383D-01 + 0.112475D+04 0.636676D-01 + 0.465111D+03 0.160930D+00 + 0.201116D+03 0.333958D+00 + 0.907915D+02 0.500000D+00 + 0.419724D+02 0.436177D+00 + 0.192588D+02 0.132896D+00 +K S + 0.818723D+03 -0.948668D-03 + 0.253117D+03 -0.948109D-02 + 0.985165D+02 -0.412242D-01 + 0.431768D+02 -0.893624D-01 + 0.932771D+01 0.331262D+00 + 0.449921D+01 0.500000D+00 + 0.212633D+01 0.212471D+00 +K S + 0.712882D+01 -0.861173D-01 + 0.310140D+01 -0.219840D+00 + 0.106694D+01 0.389000D+00 + 0.487608D+00 0.500000D+00 +K S + 0.548056D+00 0.377900D+00 + 0.220193D+00 0.500000D+00 +K S + 0.496134D-01 1.0000000 +K S + 0.221838D-01 1.0000000 +K S + 0.101541D-01 1.0000000 +K S + 0.425800D-02 1.0000000 +K P + 0.369282D+05 0.340294D-04 + 0.568126D+04 0.692307D-03 + 0.134613D+04 0.637825D-02 + 0.436343D+03 0.360902D-01 + 0.164860D+03 0.156341D+00 + 0.697722D+02 0.500000D+00 +K P + 0.314510D+02 1.0000000 +K P + 0.147867D+02 1.0000000 +K P + 0.711363D+01 1.0000000 +K P + 0.339827D+01 1.0000000 +K P + 0.156464D+01 1.0000000 +K P + 0.720613D+00 1.0000000 +K P + 0.318696D+00 1.0000000 +K P + 0.133302D+00 1.0000000 +K P + 0.380000D-01 1.0000000 +K P + 0.102480D-01 1.0000000 +K D + 0.184859D+02 0.936647D-01 + 0.508172D+01 0.500000D+00 +K D + 0.162402D+01 1.0000000 +K D + 0.543194D+00 1.0000000 +K D + 0.164843D+00 1.0000000 +K D + 0.480467D-01 1.0000000 +K D + 0.132330D-01 1.0000000 +K F + 0.400000D+00 1.0000000 +K F + 0.409930D-01 1.0000000 +end +basis "Ca_aug-pcSseg-3" SPHERICAL +Ca S + 0.277736D+07 0.112434D-04 + 0.416760D+06 0.871582D-04 + 0.950218D+05 0.457222D-03 + 0.269523D+05 0.192576D-02 + 0.880303D+04 0.697116D-02 + 0.318196D+04 0.223779D-01 + 0.124311D+04 0.639528D-01 + 0.514833D+03 0.161304D+00 + 0.223000D+03 0.334350D+00 + 0.100851D+03 0.500000D+00 + 0.467567D+02 0.436359D+00 + 0.215359D+02 0.134230D+00 +Ca S + 0.911018D+03 -0.964001D-03 + 0.281481D+03 -0.967922D-02 + 0.109242D+03 -0.424597D-01 + 0.479009D+02 -0.911441D-01 + 0.104937D+02 0.334276D+00 + 0.512926D+01 0.500000D+00 + 0.247203D+01 0.218748D+00 +Ca S + 0.819230D+01 -0.943515D-01 + 0.363961D+01 -0.252418D+00 + 0.128120D+01 0.388710D+00 + 0.623094D+00 0.500000D+00 +Ca S + 0.704400D+00 0.362748D+00 + 0.305718D+00 0.500000D+00 +Ca S + 0.937547D-01 1.0000000 +Ca S + 0.454259D-01 1.0000000 +Ca S + 0.202036D-01 1.0000000 +Ca S + 0.825170D-02 1.0000000 +Ca P + 0.436675D+05 0.336595D-04 + 0.671807D+04 0.684332D-03 + 0.159327D+04 0.630095D-02 + 0.517004D+03 0.357156D-01 + 0.195954D+03 0.154485D+00 + 0.833028D+02 0.500000D+00 +Ca P + 0.376276D+02 1.0000000 +Ca P + 0.177677D+02 1.0000000 +Ca P + 0.860094D+01 1.0000000 +Ca P + 0.414515D+01 1.0000000 +Ca P + 0.194360D+01 1.0000000 +Ca P + 0.928038D+00 1.0000000 +Ca P + 0.426600D+00 1.0000000 +Ca P + 0.183951D+00 1.0000000 +Ca P + 0.523000D-01 1.0000000 +Ca P + 0.140700D-01 1.0000000 +Ca D + 0.231261D+02 0.899756D-01 + 0.641028D+01 0.500000D+00 +Ca D + 0.208332D+01 1.0000000 +Ca D + 0.715861D+00 1.0000000 +Ca D + 0.226575D+00 1.0000000 +Ca D + 0.671729D-01 1.0000000 +Ca D + 0.188000D-01 1.0000000 +Ca F + 0.500000D+00 1.0000000 +Ca F + 0.562790D-01 1.0000000 +end +basis "Sc_aug-pcSseg-3" SPHERICAL +Sc S + 0.306158D+07 0.112614D-04 + 0.459488D+06 0.872706D-04 + 0.104793D+06 0.457631D-03 + 0.297312D+05 0.192695D-02 + 0.971252D+04 0.697391D-02 + 0.351123D+04 0.223858D-01 + 0.137186D+04 0.639722D-01 + 0.568344D+03 0.161295D+00 + 0.246351D+03 0.334303D+00 + 0.111508D+03 0.500000D+00 + 0.517741D+02 0.436633D+00 + 0.238989D+02 0.134745D+00 +Sc S + 0.100386D+04 -0.981345D-03 + 0.310369D+03 -0.984764D-02 + 0.120483D+03 -0.432299D-01 + 0.529646D+02 -0.921014D-01 + 0.116979D+02 0.338776D+00 + 0.574631D+01 0.500000D+00 + 0.279264D+01 0.215851D+00 +Sc S + 0.926398D+01 -0.944503D-01 + 0.420330D+01 -0.251993D+00 + 0.146980D+01 0.388418D+00 + 0.722500D+00 0.500000D+00 +Sc S + 0.818736D+00 0.348158D+00 + 0.357061D+00 0.500000D+00 +Sc S + 0.115378D+00 1.0000000 +Sc S + 0.541203D-01 1.0000000 +Sc S + 0.233114D-01 1.0000000 +Sc S + 0.924460D-02 1.0000000 +Sc P + 0.499144D+05 0.333075D-04 + 0.767914D+04 0.677009D-03 + 0.182146D+04 0.623724D-02 + 0.591166D+03 0.354071D-01 + 0.224417D+03 0.153169D+00 + 0.955419D+02 0.500000D+00 +Sc P + 0.431869D+02 1.0000000 +Sc P + 0.204312D+02 1.0000000 +Sc P + 0.992711D+01 1.0000000 +Sc P + 0.481220D+01 1.0000000 +Sc P + 0.227868D+01 1.0000000 +Sc P + 0.108999D+01 1.0000000 +Sc P + 0.501029D+00 1.0000000 +Sc P + 0.216423D+00 1.0000000 +Sc P + 0.610000D-01 1.0000000 +Sc P + 0.162760D-01 1.0000000 +Sc D + 0.120346D+03 0.240029D-02 + 0.354802D+02 0.198921D-01 + 0.132220D+02 0.876392D-01 + 0.580227D+01 0.224051D+00 + 0.266907D+01 0.500000D+00 +Sc D + 0.123665D+01 1.0000000 +Sc D + 0.563114D+00 1.0000000 +Sc D + 0.248046D+00 1.0000000 +Sc D + 0.106200D+00 1.0000000 +Sc D + 0.418560D-01 1.0000000 +Sc D + 0.152910D-01 1.0000000 +Sc F + 0.397100D+01 1.0000000 +Sc F + 0.110300D+01 1.0000000 +Sc F + 0.306000D+00 1.0000000 +Sc F + 0.651030D-01 1.0000000 +Sc G + 0.264700D+01 1.0000000 +Sc G + 0.588000D+00 1.0000000 +Sc G + 0.813790D-01 1.0000000 +Sc H + 0.134100D+01 1.0000000 +Sc H + 0.976540D-01 1.0000000 +end +basis "Ti_aug-pcSseg-3" SPHERICAL +Ti S + 0.337203D+07 0.112324D-04 + 0.505467D+06 0.872045D-04 + 0.115164D+06 0.457695D-03 + 0.326739D+05 0.192587D-02 + 0.106772D+05 0.696795D-02 + 0.386101D+04 0.223565D-01 + 0.150945D+04 0.638266D-01 + 0.625768D+03 0.160954D+00 + 0.271339D+03 0.333994D+00 + 0.122872D+03 0.500000D+00 + 0.571171D+02 0.437372D+00 + 0.264101D+02 0.135603D+00 +Ti S + 0.110621D+04 -0.985534D-03 + 0.342177D+03 -0.990027D-02 + 0.132734D+03 -0.437080D-01 + 0.583692D+02 -0.929474D-01 + 0.129605D+02 0.343081D+00 + 0.637983D+01 0.500000D+00 + 0.311339D+01 0.210751D+00 +Ti S + 0.104152D+02 -0.872239D-01 + 0.484056D+01 -0.231749D+00 + 0.161441D+01 0.393381D+00 + 0.785147D+00 0.500000D+00 +Ti S + 0.934388D+00 0.327103D+00 + 0.393337D+00 0.500000D+00 +Ti S + 0.146761D+00 1.0000000 +Ti S + 0.650521D-01 1.0000000 +Ti S + 0.269387D-01 1.0000000 +Ti S + 0.103020D-01 1.0000000 +Ti P + 0.567371D+05 0.328322D-04 + 0.872879D+04 0.667987D-03 + 0.206936D+04 0.616284D-02 + 0.671606D+03 0.350389D-01 + 0.255244D+03 0.151729D+00 + 0.108724D+03 0.500000D+00 +Ti P + 0.491287D+02 1.0000000 +Ti P + 0.232512D+02 1.0000000 +Ti P + 0.113184D+02 1.0000000 +Ti P + 0.550699D+01 1.0000000 +Ti P + 0.262298D+01 1.0000000 +Ti P + 0.125689D+01 1.0000000 +Ti P + 0.579876D+00 1.0000000 +Ti P + 0.251268D+00 1.0000000 +Ti P + 0.710000D-01 1.0000000 +Ti P + 0.189890D-01 1.0000000 +Ti D + 0.155319D+03 0.207459D-02 + 0.459696D+02 0.175457D-01 + 0.175542D+02 0.765412D-01 + 0.784948D+01 0.212081D+00 + 0.357728D+01 0.500000D+00 +Ti D + 0.167271D+01 1.0000000 +Ti D + 0.771465D+00 1.0000000 +Ti D + 0.345317D+00 1.0000000 +Ti D + 0.148504D+00 1.0000000 +Ti D + 0.588752D-01 1.0000000 +Ti D + 0.216270D-01 1.0000000 +Ti F + 0.436800D+01 1.0000000 +Ti F + 0.121300D+01 1.0000000 +Ti F + 0.337000D+00 1.0000000 +Ti F + 0.759560D-01 1.0000000 +Ti G + 0.291200D+01 1.0000000 +Ti G + 0.647000D+00 1.0000000 +Ti G + 0.949460D-01 1.0000000 +Ti H + 0.147500D+01 1.0000000 +Ti H + 0.113930D+00 1.0000000 +end +basis "V_aug-pcSseg-3" SPHERICAL +V S + 0.372479D+07 0.111024D-04 + 0.558719D+06 0.861115D-04 + 0.127340D+06 0.451968D-03 + 0.361085D+05 0.190443D-02 + 0.117872D+05 0.690297D-02 + 0.425609D+04 0.222041D-01 + 0.166139D+04 0.635233D-01 + 0.688092D+03 0.160397D+00 + 0.298338D+03 0.333172D+00 + 0.135154D+03 0.500000D+00 + 0.628621D+02 0.439410D+00 + 0.290857D+02 0.137071D+00 +V S + 0.120677D+04 -0.100003D-02 + 0.373452D+03 -0.100345D-01 + 0.144970D+03 -0.442371D-01 + 0.639299D+02 -0.933364D-01 + 0.143046D+02 0.345840D+00 + 0.704841D+01 0.500000D+00 + 0.344789D+01 0.205628D+00 +V S + 0.116351D+02 -0.829198D-01 + 0.553118D+01 -0.219784D+00 + 0.175906D+01 0.410086D+00 + 0.848691D+00 0.500000D+00 +V S + 0.104159D+01 0.312007D+00 + 0.426498D+00 0.500000D+00 +V S + 0.178410D+00 1.0000000 +V S + 0.740725D-01 1.0000000 +V S + 0.297731D-01 1.0000000 +V S + 0.110770D-01 1.0000000 +V P + 0.646321D+05 0.321296D-04 + 0.994340D+04 0.654203D-03 + 0.235625D+04 0.604546D-02 + 0.764256D+03 0.344894D-01 + 0.290459D+03 0.149877D+00 + 0.123621D+03 0.500000D+00 +V P + 0.557678D+02 1.0000000 +V P + 0.263701D+02 1.0000000 +V P + 0.128390D+02 1.0000000 +V P + 0.626005D+01 1.0000000 +V P + 0.299316D+01 1.0000000 +V P + 0.143355D+01 1.0000000 +V P + 0.660122D+00 1.0000000 +V P + 0.285359D+00 1.0000000 +V P + 0.810000D-01 1.0000000 +V P + 0.217570D-01 1.0000000 +V D + 0.192797D+03 0.180915D-02 + 0.574300D+02 0.154120D-01 + 0.222656D+02 0.681180D-01 + 0.991847D+01 0.206466D+00 + 0.446382D+01 0.500000D+00 +V D + 0.208610D+01 1.0000000 +V D + 0.963627D+00 1.0000000 +V D + 0.432269D+00 1.0000000 +V D + 0.185267D+00 1.0000000 +V D + 0.726840D-01 1.0000000 +V D + 0.264410D-01 1.0000000 +V F + 0.480400D+01 1.0000000 +V F + 0.133500D+01 1.0000000 +V F + 0.371000D+00 1.0000000 +V F + 0.870280D-01 1.0000000 +V G + 0.320300D+01 1.0000000 +V G + 0.712000D+00 1.0000000 +V G + 0.108780D+00 1.0000000 +V H + 0.162300D+01 1.0000000 +V H + 0.130540D+00 1.0000000 +end +basis "Cr_aug-pcSseg-3" SPHERICAL +Cr S + 0.406511D+07 0.110807D-04 + 0.608405D+06 0.862058D-04 + 0.138506D+06 0.452706D-03 + 0.392889D+05 0.190470D-02 + 0.128403D+05 0.689070D-02 + 0.464285D+04 0.221236D-01 + 0.181475D+04 0.632119D-01 + 0.752351D+03 0.159639D+00 + 0.326253D+03 0.332412D+00 + 0.147722D+03 0.500000D+00 + 0.687335D+02 0.439532D+00 + 0.318542D+02 0.137540D+00 +Cr S + 0.132517D+04 -0.993391D-03 + 0.409805D+03 -0.100126D-01 + 0.158771D+03 -0.445683D-01 + 0.698988D+02 -0.941952D-01 + 0.157369D+02 0.347094D+00 + 0.777642D+01 0.500000D+00 + 0.381615D+01 0.203507D+00 +Cr S + 0.128516D+02 -0.812047D-01 + 0.621762D+01 -0.211123D+00 + 0.193497D+01 0.417334D+00 + 0.924767D+00 0.500000D+00 +Cr S + 0.114728D+01 0.303860D+00 + 0.459859D+00 0.500000D+00 +Cr S + 0.208230D+00 1.0000000 +Cr S + 0.820419D-01 1.0000000 +Cr S + 0.322786D-01 1.0000000 +Cr S + 0.117730D-01 1.0000000 +Cr P + 0.716797D+05 0.319728D-04 + 0.110277D+05 0.651196D-03 + 0.261419D+04 0.601435D-02 + 0.848332D+03 0.343185D-01 + 0.322727D+03 0.149179D+00 + 0.137436D+03 0.500000D+00 +Cr P + 0.620313D+02 1.0000000 +Cr P + 0.293470D+02 1.0000000 +Cr P + 0.143127D+02 1.0000000 +Cr P + 0.700348D+01 1.0000000 +Cr P + 0.336540D+01 1.0000000 +Cr P + 0.160996D+01 1.0000000 +Cr P + 0.739990D+00 1.0000000 +Cr P + 0.319280D+00 1.0000000 +Cr P + 0.900000D-01 1.0000000 +Cr P + 0.240160D-01 1.0000000 +Cr D + 0.217726D+03 0.176985D-02 + 0.651827D+02 0.150828D-01 + 0.252995D+02 0.678732D-01 + 0.112435D+02 0.208079D+00 + 0.508085D+01 0.500000D+00 +Cr D + 0.238003D+01 1.0000000 +Cr D + 0.110067D+01 1.0000000 +Cr D + 0.493712D+00 1.0000000 +Cr D + 0.210550D+00 1.0000000 +Cr D + 0.817993D-01 1.0000000 +Cr D + 0.294880D-01 1.0000000 +Cr F + 0.528500D+01 1.0000000 +Cr F + 0.146800D+01 1.0000000 +Cr F + 0.408000D+00 1.0000000 +Cr F + 0.960630D-01 1.0000000 +Cr G + 0.352300D+01 1.0000000 +Cr G + 0.783000D+00 1.0000000 +Cr G + 0.120080D+00 1.0000000 +Cr H + 0.178500D+01 1.0000000 +Cr H + 0.144090D+00 1.0000000 +end +basis "Mn_aug-pcSseg-3" SPHERICAL +Mn S + 0.444306D+07 0.109935D-04 + 0.665487D+06 0.854815D-04 + 0.151470D+06 0.449145D-03 + 0.429520D+05 0.189077D-02 + 0.140379D+05 0.683589D-02 + 0.507761D+04 0.219494D-01 + 0.198387D+04 0.628328D-01 + 0.821735D+03 0.159006D+00 + 0.356214D+03 0.331527D+00 + 0.161324D+03 0.500000D+00 + 0.750784D+02 0.441783D+00 + 0.347979D+02 0.138980D+00 +Mn S + 0.144027D+04 -0.100066D-02 + 0.444969D+03 -0.101010D-01 + 0.172469D+03 -0.449198D-01 + 0.760856D+02 -0.945957D-01 + 0.172049D+02 0.350220D+00 + 0.850158D+01 0.500000D+00 + 0.418160D+01 0.198570D+00 +Mn S + 0.141324D+02 -0.804870D-01 + 0.693844D+01 -0.206070D+00 + 0.213427D+01 0.416638D+00 + 0.102172D+01 0.500000D+00 +Mn S + 0.127168D+01 0.280491D+00 + 0.507351D+00 0.500000D+00 +Mn S + 0.250347D+00 1.0000000 +Mn S + 0.934204D-01 1.0000000 +Mn S + 0.357980D-01 1.0000000 +Mn S + 0.127410D-01 1.0000000 +Mn P + 0.796715D+05 0.315932D-04 + 0.122572D+05 0.643215D-03 + 0.290427D+04 0.595127D-02 + 0.942155D+03 0.339956D-01 + 0.358579D+03 0.148074D+00 + 0.152605D+03 0.500000D+00 +Mn P + 0.688515D+02 1.0000000 +Mn P + 0.325818D+02 1.0000000 +Mn P + 0.159055D+02 1.0000000 +Mn P + 0.780090D+01 1.0000000 +Mn P + 0.375947D+01 1.0000000 +Mn P + 0.179641D+01 1.0000000 +Mn P + 0.823937D+00 1.0000000 +Mn P + 0.354547D+00 1.0000000 +Mn P + 0.100000D+00 1.0000000 +Mn P + 0.266990D-01 1.0000000 +Mn D + 0.250086D+03 0.169222D-02 + 0.751680D+02 0.144500D-01 + 0.293165D+02 0.658444D-01 + 0.130225D+02 0.206957D+00 + 0.589518D+01 0.500000D+00 +Mn D + 0.277018D+01 1.0000000 +Mn D + 0.128680D+01 1.0000000 +Mn D + 0.580330D+00 1.0000000 +Mn D + 0.248219D+00 1.0000000 +Mn D + 0.965149D-01 1.0000000 +Mn D + 0.348200D-01 1.0000000 +Mn F + 0.581300D+01 1.0000000 +Mn F + 0.161500D+01 1.0000000 +Mn F + 0.449000D+00 1.0000000 +Mn F + 0.106800D+00 1.0000000 +Mn G + 0.387600D+01 1.0000000 +Mn G + 0.861000D+00 1.0000000 +Mn G + 0.133490D+00 1.0000000 +Mn H + 0.196400D+01 1.0000000 +Mn H + 0.160190D+00 1.0000000 +end +basis "Fe_aug-pcSseg-3" SPHERICAL +Fe S + 0.484452D+07 0.108967D-04 + 0.726121D+06 0.845955D-04 + 0.165358D+06 0.444533D-03 + 0.468514D+05 0.187526D-02 + 0.152845D+05 0.680031D-02 + 0.552022D+04 0.218562D-01 + 0.215623D+04 0.625439D-01 + 0.893377D+03 0.158298D+00 + 0.387456D+03 0.330424D+00 + 0.175506D+03 0.500000D+00 + 0.816708D+02 0.443601D+00 + 0.378594D+02 0.140087D+00 +Fe S + 0.156514D+04 -0.998030D-03 + 0.483845D+03 -0.100968D-01 + 0.187309D+03 -0.452146D-01 + 0.825784D+02 -0.952289D-01 + 0.187784D+02 0.350792D+00 + 0.930328D+01 0.500000D+00 + 0.458438D+01 0.197144D+00 +Fe S + 0.154282D+02 -0.838022D-01 + 0.766006D+01 -0.209366D+00 + 0.236004D+01 0.424795D+00 + 0.112523D+01 0.500000D+00 +Fe S + 0.139209D+01 0.308059D+00 + 0.556917D+00 0.500000D+00 +Fe S + 0.241198D+00 1.0000000 +Fe S + 0.940529D-01 1.0000000 +Fe S + 0.364700D-01 1.0000000 +Fe S + 0.131240D-01 1.0000000 +Fe P + 0.871150D+05 0.314096D-04 + 0.134023D+05 0.639647D-03 + 0.317536D+04 0.591779D-02 + 0.102997D+04 0.338584D-01 + 0.391912D+03 0.147707D+00 + 0.166792D+03 0.500000D+00 +Fe P + 0.752909D+02 1.0000000 +Fe P + 0.356568D+02 1.0000000 +Fe P + 0.174454D+02 1.0000000 +Fe P + 0.858906D+01 1.0000000 +Fe P + 0.416203D+01 1.0000000 +Fe P + 0.198640D+01 1.0000000 +Fe P + 0.912535D+00 1.0000000 +Fe P + 0.393538D+00 1.0000000 +Fe P + 0.111000D+00 1.0000000 +Fe P + 0.296360D-01 1.0000000 +Fe D + 0.281270D+03 0.159498D-02 + 0.841908D+02 0.138465D-01 + 0.327186D+02 0.644667D-01 + 0.144204D+02 0.207215D+00 + 0.649186D+01 0.500000D+00 +Fe D + 0.302590D+01 1.0000000 +Fe D + 0.138868D+01 1.0000000 +Fe D + 0.614982D+00 1.0000000 +Fe D + 0.257102D+00 1.0000000 +Fe D + 0.969184D-01 1.0000000 +Fe D + 0.339730D-01 1.0000000 +Fe F + 0.639500D+01 1.0000000 +Fe F + 0.177600D+01 1.0000000 +Fe F + 0.493000D+00 1.0000000 +Fe F + 0.118550D+00 1.0000000 +Fe G + 0.426300D+01 1.0000000 +Fe G + 0.947000D+00 1.0000000 +Fe G + 0.148180D+00 1.0000000 +Fe H + 0.216000D+01 1.0000000 +Fe H + 0.177820D+00 1.0000000 +end +basis "Co_aug-pcSseg-3" SPHERICAL +Co S + 0.526841D+07 0.107970D-04 + 0.788232D+06 0.840101D-04 + 0.179409D+06 0.441436D-03 + 0.508473D+05 0.186044D-02 + 0.166030D+05 0.673656D-02 + 0.600221D+04 0.216321D-01 + 0.234591D+04 0.619273D-01 + 0.971646D+03 0.157163D+00 + 0.420986D+03 0.329243D+00 + 0.190505D+03 0.500000D+00 + 0.886307D+02 0.445235D+00 + 0.411007D+02 0.141477D+00 +Co S + 0.167621D+04 -0.102010D-02 + 0.519651D+03 -0.102366D-01 + 0.201689D+03 -0.456361D-01 + 0.891697D+02 -0.955232D-01 + 0.204323D+02 0.351056D+00 + 0.101450D+02 0.500000D+00 + 0.501238D+01 0.196018D+00 +Co S + 0.167549D+02 -0.905841D-01 + 0.838034D+01 -0.220244D+00 + 0.264082D+01 0.424809D+00 + 0.127616D+01 0.500000D+00 +Co S + 0.153794D+01 0.319209D+00 + 0.636761D+00 0.500000D+00 +Co S + 0.237023D+00 1.0000000 +Co S + 0.963110D-01 1.0000000 +Co S + 0.376936D-01 1.0000000 +Co S + 0.136810D-01 1.0000000 +Co P + 0.962601D+05 0.312903D-04 + 0.148092D+05 0.637606D-03 + 0.351031D+04 0.589379D-02 + 0.113973D+04 0.336856D-01 + 0.434432D+03 0.146813D+00 + 0.185062D+03 0.500000D+00 +Co P + 0.835269D+02 1.0000000 +Co P + 0.395411D+02 1.0000000 +Co P + 0.193375D+02 1.0000000 +Co P + 0.952376D+01 1.0000000 +Co P + 0.461985D+01 1.0000000 +Co P + 0.220085D+01 1.0000000 +Co P + 0.100970D+01 1.0000000 +Co P + 0.434924D+00 1.0000000 +Co P + 0.123000D+00 1.0000000 +Co P + 0.329230D-01 1.0000000 +Co D + 0.316949D+03 0.153740D-02 + 0.951068D+02 0.133865D-01 + 0.370427D+02 0.631752D-01 + 0.162847D+02 0.207556D+00 + 0.733912D+01 0.500000D+00 +Co D + 0.343048D+01 1.0000000 +Co D + 0.157790D+01 1.0000000 +Co D + 0.699175D+00 1.0000000 +Co D + 0.292424D+00 1.0000000 +Co D + 0.110301D+00 1.0000000 +Co D + 0.386870D-01 1.0000000 +Co F + 0.703400D+01 1.0000000 +Co F + 0.195400D+01 1.0000000 +Co F + 0.543000D+00 1.0000000 +Co F + 0.131690D+00 1.0000000 +Co G + 0.468900D+01 1.0000000 +Co G + 0.104200D+01 1.0000000 +Co G + 0.164620D+00 1.0000000 +Co H + 0.237600D+01 1.0000000 +Co H + 0.197540D+00 1.0000000 +end +basis "Ni_aug-pcSseg-3" SPHERICAL +Ni S + 0.571512D+07 0.106858D-04 + 0.854940D+06 0.831957D-04 + 0.194458D+06 0.437626D-03 + 0.550922D+05 0.184444D-02 + 0.179899D+05 0.667836D-02 + 0.650281D+04 0.214547D-01 + 0.254163D+04 0.614247D-01 + 0.105276D+04 0.156102D+00 + 0.455933D+03 0.327997D+00 + 0.206176D+03 0.500000D+00 + 0.958779D+02 0.446995D+00 + 0.444652D+02 0.142704D+00 +Ni S + 0.181890D+04 -0.101009D-02 + 0.563015D+03 -0.102037D-01 + 0.218096D+03 -0.458430D-01 + 0.962899D+02 -0.962599D-01 + 0.221410D+02 0.352001D+00 + 0.110205D+02 0.500000D+00 + 0.546357D+01 0.195273D+00 +Ni S + 0.180924D+02 -0.990205D-01 + 0.909798D+01 -0.232353D+00 + 0.294914D+01 0.426386D+00 + 0.144262D+01 0.500000D+00 +Ni S + 0.167392D+01 0.336858D+00 + 0.714672D+00 0.500000D+00 +Ni S + 0.232396D+00 1.0000000 +Ni S + 0.968591D-01 1.0000000 +Ni S + 0.384211D-01 1.0000000 +Ni S + 0.141200D-01 1.0000000 +Ni P + 0.104829D+06 0.310169D-04 + 0.161276D+05 0.632111D-03 + 0.382145D+04 0.585011D-02 + 0.124040D+04 0.334586D-01 + 0.472834D+03 0.146109D+00 + 0.201242D+03 0.500000D+00 +Ni P + 0.907992D+02 1.0000000 +Ni P + 0.429994D+02 1.0000000 +Ni P + 0.210586D+02 1.0000000 +Ni P + 0.103995D+02 1.0000000 +Ni P + 0.506201D+01 1.0000000 +Ni P + 0.241014D+01 1.0000000 +Ni P + 0.110557D+01 1.0000000 +Ni P + 0.476149D+00 1.0000000 +Ni P + 0.135000D+00 1.0000000 +Ni P + 0.362220D-01 1.0000000 +Ni D + 0.344132D+03 0.154699D-02 + 0.103272D+03 0.135305D-01 + 0.401822D+02 0.642780D-01 + 0.176830D+02 0.209917D+00 + 0.800602D+01 0.500000D+00 +Ni D + 0.375113D+01 1.0000000 +Ni D + 0.172844D+01 1.0000000 +Ni D + 0.766312D+00 1.0000000 +Ni D + 0.320299D+00 1.0000000 +Ni D + 0.120579D+00 1.0000000 +Ni D + 0.422140D-01 1.0000000 +Ni F + 0.773800D+01 1.0000000 +Ni F + 0.214900D+01 1.0000000 +Ni F + 0.597000D+00 1.0000000 +Ni F + 0.144890D+00 1.0000000 +Ni G + 0.515800D+01 1.0000000 +Ni G + 0.114600D+01 1.0000000 +Ni G + 0.181110D+00 1.0000000 +Ni H + 0.261400D+01 1.0000000 +Ni H + 0.217330D+00 1.0000000 +end +basis "Cu_aug-pcSseg-3" SPHERICAL +Cu S + 0.618439D+07 0.105790D-04 + 0.924539D+06 0.824069D-04 + 0.210398D+06 0.433004D-03 + 0.596183D+05 0.182590D-02 + 0.194582D+05 0.661750D-02 + 0.703013D+04 0.212744D-01 + 0.274639D+04 0.609782D-01 + 0.113701D+04 0.155182D+00 + 0.492260D+03 0.326769D+00 + 0.222483D+03 0.500000D+00 + 0.103411D+03 0.448683D+00 + 0.479590D+02 0.143828D+00 +Cu S + 0.195700D+04 -0.101043D-02 + 0.605984D+03 -0.102045D-01 + 0.234767D+03 -0.459852D-01 + 0.103638D+03 -0.967010D-01 + 0.239159D+02 0.352643D+00 + 0.119165D+02 0.500000D+00 + 0.591599D+01 0.193198D+00 +Cu S + 0.195435D+02 -0.106141D+00 + 0.992009D+01 -0.243357D+00 + 0.320011D+01 0.455067D+00 + 0.156737D+01 0.500000D+00 +Cu S + 0.178417D+01 0.369967D+00 + 0.774568D+00 0.500000D+00 +Cu S + 0.234348D+00 1.0000000 +Cu S + 0.977788D-01 1.0000000 +Cu S + 0.391292D-01 1.0000000 +Cu S + 0.144980D-01 1.0000000 +Cu P + 0.113297D+06 0.308645D-04 + 0.174304D+05 0.628677D-03 + 0.412867D+04 0.582399D-02 + 0.133936D+04 0.333660D-01 + 0.510377D+03 0.145901D+00 + 0.217203D+03 0.500000D+00 +Cu P + 0.980485D+02 1.0000000 +Cu P + 0.464494D+02 1.0000000 +Cu P + 0.227753D+02 1.0000000 +Cu P + 0.112780D+02 1.0000000 +Cu P + 0.550901D+01 1.0000000 +Cu P + 0.262255D+01 1.0000000 +Cu P + 0.120297D+01 1.0000000 +Cu P + 0.517991D+00 1.0000000 +Cu P + 0.146000D+00 1.0000000 +Cu P + 0.389550D-01 1.0000000 +Cu D + 0.366489D+03 0.159424D-02 + 0.109930D+03 0.139828D-01 + 0.427166D+02 0.665345D-01 + 0.188450D+02 0.213577D+00 + 0.858662D+01 0.500000D+00 +Cu D + 0.403336D+01 1.0000000 +Cu D + 0.186041D+01 1.0000000 +Cu D + 0.824525D+00 1.0000000 +Cu D + 0.343885D+00 1.0000000 +Cu D + 0.128936D+00 1.0000000 +Cu D + 0.449710D-01 1.0000000 +Cu F + 0.851100D+01 1.0000000 +Cu F + 0.236400D+01 1.0000000 +Cu F + 0.657000D+00 1.0000000 +Cu F + 0.155820D+00 1.0000000 +Cu G + 0.567400D+01 1.0000000 +Cu G + 0.126100D+01 1.0000000 +Cu G + 0.194780D+00 1.0000000 +Cu H + 0.287500D+01 1.0000000 +Cu H + 0.233730D+00 1.0000000 +end +basis "Zn_aug-pcSseg-3" SPHERICAL +Zn S + 0.663231D+07 0.105713D-04 + 0.993802D+06 0.820895D-04 + 0.226309D+06 0.431392D-03 + 0.641411D+05 0.181827D-02 + 0.209406D+05 0.658851D-02 + 0.756432D+04 0.212018D-01 + 0.295343D+04 0.608430D-01 + 0.122210D+04 0.154962D+00 + 0.529252D+03 0.326269D+00 + 0.239434D+03 0.500000D+00 + 0.111397D+03 0.451085D+00 + 0.516858D+02 0.145961D+00 +Zn S + 0.208736D+04 -0.102234D-02 + 0.647617D+03 -0.102833D-01 + 0.251158D+03 -0.463101D-01 + 0.111029D+03 -0.969567D-01 + 0.258137D+02 0.351226D+00 + 0.128949D+02 0.500000D+00 + 0.641184D+01 0.193520D+00 +Zn S + 0.210149D+02 -0.110583D+00 + 0.107361D+02 -0.246125D+00 + 0.347410D+01 0.465919D+00 + 0.169907D+01 0.500000D+00 +Zn S + 0.190783D+01 0.386451D+00 + 0.833414D+00 0.500000D+00 +Zn S + 0.243344D+00 1.0000000 +Zn S + 0.100831D+00 1.0000000 +Zn S + 0.403004D-01 1.0000000 +Zn S + 0.149150D-01 1.0000000 +Zn P + 0.124111D+06 0.304974D-04 + 0.190940D+05 0.621552D-03 + 0.452226D+04 0.576020D-02 + 0.146712D+04 0.330335D-01 + 0.559070D+03 0.144816D+00 + 0.237681D+03 0.500000D+00 +Zn P + 0.107164D+03 1.0000000 +Zn P + 0.507226D+02 1.0000000 +Zn P + 0.248512D+02 1.0000000 +Zn P + 0.123054D+02 1.0000000 +Zn P + 0.601042D+01 1.0000000 +Zn P + 0.285837D+01 1.0000000 +Zn P + 0.130915D+01 1.0000000 +Zn P + 0.562617D+00 1.0000000 +Zn P + 0.158000D+00 1.0000000 +Zn P + 0.420120D-01 1.0000000 +Zn D + 0.395498D+03 0.160126D-02 + 0.118629D+03 0.141017D-01 + 0.460689D+02 0.674532D-01 + 0.203381D+02 0.215480D+00 + 0.930015D+01 0.500000D+00 +Zn D + 0.437570D+01 1.0000000 +Zn D + 0.202135D+01 1.0000000 +Zn D + 0.897137D+00 1.0000000 +Zn D + 0.374488D+00 1.0000000 +Zn D + 0.140461D+00 1.0000000 +Zn D + 0.490070D-01 1.0000000 +Zn F + 0.936300D+01 1.0000000 +Zn F + 0.260100D+01 1.0000000 +Zn F + 0.722000D+00 1.0000000 +Zn F + 0.168050D+00 1.0000000 +Zn G + 0.624200D+01 1.0000000 +Zn G + 0.138700D+01 1.0000000 +Zn G + 0.210060D+00 1.0000000 +Zn H + 0.316200D+01 1.0000000 +Zn H + 0.252070D+00 1.0000000 +end +basis "Ga_aug-pcSseg-3" SPHERICAL +Ga S + 0.714765D+07 0.104607D-04 + 0.107202D+07 0.811586D-04 + 0.244154D+06 0.426529D-03 + 0.691896D+05 0.179864D-02 + 0.225787D+05 0.652240D-02 + 0.815601D+04 0.209755D-01 + 0.318623D+04 0.601848D-01 + 0.131838D+04 0.153653D+00 + 0.570508D+03 0.324754D+00 + 0.257885D+03 0.500000D+00 + 0.119940D+03 0.453999D+00 + 0.556490D+02 0.148540D+00 +Ga S + 0.222964D+04 -0.103133D-02 + 0.691304D+03 -0.103849D-01 + 0.268224D+03 -0.467061D-01 + 0.118757D+03 -0.975008D-01 + 0.277508D+02 0.351842D+00 + 0.139095D+02 0.500000D+00 + 0.695510D+01 0.195053D+00 +Ga S + 0.226247D+02 -0.113680D+00 + 0.116316D+02 -0.251342D+00 + 0.378299D+01 0.460603D+00 + 0.188246D+01 0.500000D+00 +Ga S + 0.211488D+01 0.377970D+00 + 0.945766D+00 0.500000D+00 +Ga S + 0.307995D+00 1.0000000 +Ga S + 0.134944D+00 1.0000000 +Ga S + 0.556239D-01 1.0000000 +Ga S + 0.211820D-01 1.0000000 +Ga P + 0.149584D+06 0.298331D-04 + 0.230130D+05 0.608694D-03 + 0.544859D+04 0.565140D-02 + 0.176840D+04 0.324680D-01 + 0.676510D+03 0.142042D+00 + 0.288452D+03 0.500000D+00 +Ga P + 0.130421D+03 1.0000000 +Ga P + 0.621184D+02 1.0000000 +Ga P + 0.305827D+02 1.0000000 +Ga P + 0.152298D+02 1.0000000 +Ga P + 0.756259D+01 1.0000000 +Ga P + 0.372655D+01 1.0000000 +Ga P + 0.177444D+01 1.0000000 +Ga P + 0.807775D+00 1.0000000 +Ga P + 0.268022D+00 1.0000000 +Ga P + 0.961111D-01 1.0000000 +Ga P + 0.329287D-01 1.0000000 +Ga P + 0.105580D-01 1.0000000 +Ga D + 0.504220D+03 0.685585D-03 + 0.152397D+03 0.608494D-02 + 0.595499D+02 0.304995D-01 + 0.260169D+02 0.107723D+00 + 0.118358D+02 0.263603D+00 + 0.561770D+01 0.432014D+00 + 0.263442D+01 0.500000D+00 +Ga D + 0.119650D+01 1.0000000 +Ga D + 0.516326D+00 1.0000000 +Ga D + 0.203681D+00 1.0000000 +Ga D + 0.810000D-01 1.0000000 +Ga D + 0.298390D-01 1.0000000 +Ga F + 0.116000D+01 1.0000000 +Ga F + 0.290000D+00 1.0000000 +Ga F + 0.422330D-01 1.0000000 +Ga G + 0.440000D+00 1.0000000 +Ga G + 0.527910D-01 1.0000000 +end +basis "Ge_aug-pcSseg-3" SPHERICAL +Ge S + 0.760540D+07 0.104860D-04 + 0.113749D+07 0.816760D-04 + 0.258735D+06 0.429627D-03 + 0.732894D+05 0.181123D-02 + 0.239389D+05 0.655253D-02 + 0.865829D+04 0.210484D-01 + 0.338425D+04 0.603683D-01 + 0.140136D+04 0.153868D+00 + 0.607020D+03 0.324867D+00 + 0.274538D+03 0.500000D+00 + 0.127740D+03 0.453084D+00 + 0.593361D+02 0.147634D+00 +Ge S + 0.238368D+04 -0.102702D-02 + 0.740189D+03 -0.103273D-01 + 0.287140D+03 -0.467169D-01 + 0.126944D+03 -0.979542D-01 + 0.297663D+02 0.350885D+00 + 0.149460D+02 0.500000D+00 + 0.748204D+01 0.194358D+00 +Ge S + 0.241155D+02 -0.113417D+00 + 0.124652D+02 -0.240131D+00 + 0.407468D+01 0.445817D+00 + 0.202483D+01 0.500000D+00 +Ge S + 0.233505D+01 0.372183D+00 + 0.104210D+01 0.500000D+00 +Ge S + 0.394845D+00 1.0000000 +Ge S + 0.175887D+00 1.0000000 +Ge S + 0.725196D-01 1.0000000 +Ge S + 0.276230D-01 1.0000000 +Ge P + 0.162449D+06 0.297582D-04 + 0.249921D+05 0.605978D-03 + 0.592100D+04 0.562571D-02 + 0.192168D+04 0.323354D-01 + 0.735632D+03 0.141501D+00 + 0.313709D+03 0.500000D+00 +Ge P + 0.141896D+03 1.0000000 +Ge P + 0.676268D+02 1.0000000 +Ge P + 0.333360D+02 1.0000000 +Ge P + 0.166380D+02 1.0000000 +Ge P + 0.829009D+01 1.0000000 +Ge P + 0.409932D+01 1.0000000 +Ge P + 0.197063D+01 1.0000000 +Ge P + 0.914005D+00 1.0000000 +Ge P + 0.330530D+00 1.0000000 +Ge P + 0.126074D+00 1.0000000 +Ge P + 0.453055D-01 1.0000000 +Ge P + 0.151890D-01 1.0000000 +Ge D + 0.589140D+03 0.589619D-03 + 0.178508D+03 0.528209D-02 + 0.696660D+02 0.273454D-01 + 0.302580D+02 0.100489D+00 + 0.137922D+02 0.250421D+00 + 0.659121D+01 0.423190D+00 + 0.312779D+01 0.500000D+00 +Ge D + 0.144881D+01 1.0000000 +Ge D + 0.642153D+00 1.0000000 +Ge D + 0.262368D+00 1.0000000 +Ge D + 0.104000D+00 1.0000000 +Ge D + 0.381960D-01 1.0000000 +Ge F + 0.128000D+01 1.0000000 +Ge F + 0.320000D+00 1.0000000 +Ge F + 0.607570D-01 1.0000000 +Ge G + 0.480000D+00 1.0000000 +Ge G + 0.759460D-01 1.0000000 +end +basis "As_aug-pcSseg-3" SPHERICAL +As S + 0.807977D+07 0.104895D-04 + 0.121363D+07 0.812466D-04 + 0.276722D+06 0.426281D-03 + 0.784759D+05 0.179679D-02 + 0.256057D+05 0.652314D-02 + 0.923735D+04 0.210384D-01 + 0.360220D+04 0.604693D-01 + 0.148975D+04 0.154181D+00 + 0.645165D+03 0.325282D+00 + 0.291937D+03 0.500000D+00 + 0.135978D+03 0.452658D+00 + 0.632487D+02 0.147597D+00 +As S + 0.254828D+04 -0.102177D-02 + 0.789800D+03 -0.103313D-01 + 0.305926D+03 -0.469183D-01 + 0.135221D+03 -0.982608D-01 + 0.318566D+02 0.350103D+00 + 0.160216D+02 0.500000D+00 + 0.802498D+01 0.194057D+00 +As S + 0.258743D+02 -0.100449D+00 + 0.135138D+02 -0.211976D+00 + 0.426131D+01 0.426882D+00 + 0.209910D+01 0.500000D+00 +As S + 0.255977D+01 0.339259D+00 + 0.109456D+01 0.500000D+00 +As S + 0.521242D+00 1.0000000 +As S + 0.223733D+00 1.0000000 +As S + 0.908546D-01 1.0000000 +As S + 0.341230D-01 1.0000000 +As P + 0.180656D+06 0.293427D-04 + 0.277933D+05 0.597685D-03 + 0.658903D+04 0.554206D-02 + 0.214086D+04 0.318259D-01 + 0.820350D+03 0.139671D+00 + 0.349205D+03 0.500000D+00 +As P + 0.157597D+03 1.0000000 +As P + 0.749647D+02 1.0000000 +As P + 0.368821D+02 1.0000000 +As P + 0.183928D+02 1.0000000 +As P + 0.917557D+01 1.0000000 +As P + 0.454830D+01 1.0000000 +As P + 0.220124D+01 1.0000000 +As P + 0.103384D+01 1.0000000 +As P + 0.398753D+00 1.0000000 +As P + 0.157574D+00 1.0000000 +As P + 0.582080D-01 1.0000000 +As P + 0.200230D-01 1.0000000 +As D + 0.707937D+03 0.482233D-03 + 0.215143D+03 0.437636D-02 + 0.836989D+02 0.236321D-01 + 0.361643D+02 0.904119D-01 + 0.166460D+02 0.228792D+00 + 0.807976D+01 0.405580D+00 + 0.392134D+01 0.500000D+00 +As D + 0.187480D+01 1.0000000 +As D + 0.862908D+00 1.0000000 +As D + 0.367385D+00 1.0000000 +As D + 0.110000D+00 1.0000000 +As D + 0.310750D-01 1.0000000 +As F + 0.141000D+01 1.0000000 +As F + 0.350000D+00 1.0000000 +As F + 0.800910D-01 1.0000000 +As G + 0.530000D+00 1.0000000 +As G + 0.100110D+00 1.0000000 +end +basis "Se_aug-pcSseg-3" SPHERICAL +Se S + 0.860047D+07 0.104798D-04 + 0.128395D+07 0.818180D-04 + 0.291782D+06 0.430707D-03 + 0.826300D+05 0.181547D-02 + 0.269957D+05 0.656471D-02 + 0.976735D+04 0.210730D-01 + 0.382132D+04 0.603169D-01 + 0.158450D+04 0.153574D+00 + 0.686952D+03 0.324479D+00 + 0.310816D+03 0.500000D+00 + 0.144734D+03 0.453269D+00 + 0.673506D+02 0.147955D+00 +Se S + 0.271050D+04 -0.102260D-02 + 0.840563D+03 -0.103415D-01 + 0.325575D+03 -0.471108D-01 + 0.143837D+03 -0.988077D-01 + 0.340438D+02 0.348951D+00 + 0.171864D+02 0.500000D+00 + 0.864889D+01 0.196131D+00 +Se S + 0.274202D+02 -0.111772D+00 + 0.142989D+02 -0.225742D+00 + 0.467960D+01 0.428955D+00 + 0.233864D+01 0.500000D+00 +Se S + 0.280309D+01 0.374890D+00 + 0.124276D+01 0.500000D+00 +Se S + 0.570194D+00 1.0000000 +Se S + 0.254785D+00 1.0000000 +Se S + 0.105550D+00 1.0000000 +Se S + 0.403810D-01 1.0000000 +Se P + 0.174196D+06 0.298425D-04 + 0.267993D+05 0.608354D-03 + 0.635050D+04 0.563840D-02 + 0.206228D+04 0.323637D-01 + 0.788042D+03 0.142180D+00 + 0.335340D+03 0.500000D+00 +Se P + 0.151349D+03 1.0000000 +Se P + 0.718055D+02 1.0000000 +Se P + 0.353178D+02 1.0000000 +Se P + 0.176178D+02 1.0000000 +Se P + 0.871569D+01 1.0000000 +Se P + 0.421782D+01 1.0000000 +Se P + 0.200293D+01 1.0000000 +Se P + 0.911058D+00 1.0000000 +Se P + 0.400576D+00 1.0000000 +Se P + 0.162480D+00 1.0000000 +Se P + 0.616401D-01 1.0000000 +Se P + 0.217350D-01 1.0000000 +Se D + 0.748065D+03 0.496301D-03 + 0.227300D+03 0.450584D-02 + 0.885716D+02 0.241855D-01 + 0.384127D+02 0.919314D-01 + 0.176765D+02 0.233598D+00 + 0.855070D+01 0.410796D+00 + 0.412814D+01 0.500000D+00 +Se D + 0.196345D+01 1.0000000 +Se D + 0.900103D+00 1.0000000 +Se D + 0.381101D+00 1.0000000 +Se D + 0.152000D+00 1.0000000 +Se D + 0.561460D-01 1.0000000 +Se F + 0.155000D+01 1.0000000 +Se F + 0.390000D+00 1.0000000 +Se F + 0.869410D-01 1.0000000 +Se G + 0.580000D+00 1.0000000 +Se G + 0.108680D+00 1.0000000 +end +basis "Br_aug-pcSseg-3" SPHERICAL +Br S + 0.915870D+07 0.104207D-04 + 0.137362D+07 0.808641D-04 + 0.312814D+06 0.425077D-03 + 0.886144D+05 0.179341D-02 + 0.289157D+05 0.650298D-02 + 0.104411D+05 0.209440D-01 + 0.407519D+04 0.601693D-01 + 0.168620D+04 0.153520D+00 + 0.730500D+03 0.324391D+00 + 0.330680D+03 0.500000D+00 + 0.154172D+03 0.454761D+00 + 0.718253D+02 0.149923D+00 +Br S + 0.286003D+04 -0.103901D-02 + 0.887585D+03 -0.104801D-01 + 0.344056D+03 -0.476144D-01 + 0.152297D+03 -0.991494D-01 + 0.363820D+02 0.346151D+00 + 0.184710D+02 0.500000D+00 + 0.936399D+01 0.200963D+00 +Br S + 0.290489D+02 -0.139100D+00 + 0.150950D+02 -0.272104D+00 + 0.518470D+01 0.466902D+00 + 0.264933D+01 0.500000D+00 +Br S + 0.305803D+01 0.441297D+00 + 0.143401D+01 0.500000D+00 +Br S + 0.587161D+00 1.0000000 +Br S + 0.271554D+00 1.0000000 +Br S + 0.115901D+00 1.0000000 +Br S + 0.455770D-01 1.0000000 +Br P + 0.181765D+06 0.298223D-04 + 0.279638D+05 0.608164D-03 + 0.662233D+04 0.564326D-02 + 0.214893D+04 0.324307D-01 + 0.820382D+03 0.142640D+00 + 0.349014D+03 0.500000D+00 +Br P + 0.157601D+03 1.0000000 +Br P + 0.747526D+02 1.0000000 +Br P + 0.367816D+02 1.0000000 +Br P + 0.183802D+02 1.0000000 +Br P + 0.910171D+01 1.0000000 +Br P + 0.439827D+01 1.0000000 +Br P + 0.208529D+01 1.0000000 +Br P + 0.924875D+00 1.0000000 +Br P + 0.425696D+00 1.0000000 +Br P + 0.177672D+00 1.0000000 +Br P + 0.696200D-01 1.0000000 +Br P + 0.252980D-01 1.0000000 +Br D + 0.814113D+03 0.483763D-03 + 0.247443D+03 0.440807D-02 + 0.964647D+02 0.237939D-01 + 0.418867D+02 0.909095D-01 + 0.193260D+02 0.232181D+00 + 0.937302D+01 0.410214D+00 + 0.454286D+01 0.500000D+00 +Br D + 0.217400D+01 1.0000000 +Br D + 0.100324D+01 1.0000000 +Br D + 0.422725D+00 1.0000000 +Br D + 0.167000D+00 1.0000000 +Br D + 0.611430D-01 1.0000000 +Br F + 0.170000D+01 1.0000000 +Br F + 0.430000D+00 1.0000000 +Br F + 0.101190D+00 1.0000000 +Br G + 0.640000D+00 1.0000000 +Br G + 0.126490D+00 1.0000000 +end +basis "Kr_aug-pcSseg-3" SPHERICAL +Kr S + 0.983511D+07 0.102715D-04 + 0.147455D+07 0.797337D-04 + 0.335834D+06 0.418879D-03 + 0.951999D+05 0.176555D-02 + 0.310632D+05 0.641172D-02 + 0.111957D+05 0.207435D-01 + 0.435529D+04 0.599446D-01 + 0.179590D+04 0.153544D+00 + 0.777059D+03 0.324245D+00 + 0.352153D+03 0.500000D+00 + 0.164404D+03 0.458143D+00 + 0.766100D+02 0.153165D+00 +Kr S + 0.300894D+04 -0.105565D-02 + 0.934159D+03 -0.106267D-01 + 0.362406D+03 -0.480760D-01 + 0.160841D+03 -0.991221D-01 + 0.387959D+02 0.343146D+00 + 0.197678D+02 0.500000D+00 + 0.100696D+02 0.203486D+00 +Kr S + 0.307554D+02 -0.166833D+00 + 0.159427D+02 -0.318114D+00 + 0.569154D+01 0.503258D+00 + 0.297249D+01 0.500000D+00 +Kr S + 0.333136D+01 0.480777D+00 + 0.161531D+01 0.500000D+00 +Kr S + 0.635377D+00 1.0000000 +Kr S + 0.294425D+00 1.0000000 +Kr S + 0.127176D+00 1.0000000 +Kr S + 0.505650D-01 1.0000000 +Kr P + 0.199769D+06 0.293603D-04 + 0.307337D+05 0.599115D-03 + 0.727760D+04 0.556165D-02 + 0.236177D+04 0.319943D-01 + 0.901819D+03 0.141134D+00 + 0.383114D+03 0.500000D+00 +Kr P + 0.172664D+03 1.0000000 +Kr P + 0.817989D+02 1.0000000 +Kr P + 0.402120D+02 1.0000000 +Kr P + 0.200847D+02 1.0000000 +Kr P + 0.995672D+01 1.0000000 +Kr P + 0.482368D+01 1.0000000 +Kr P + 0.229571D+01 1.0000000 +Kr P + 0.101693D+01 1.0000000 +Kr P + 0.475144D+00 1.0000000 +Kr P + 0.201533D+00 1.0000000 +Kr P + 0.803412D-01 1.0000000 +Kr P + 0.296630D-01 1.0000000 +Kr D + 0.972399D+03 0.402410D-03 + 0.295851D+03 0.372840D-02 + 0.114868D+03 0.208738D-01 + 0.498176D+02 0.818459D-01 + 0.233371D+02 0.211055D+00 + 0.115461D+02 0.390761D+00 + 0.576555D+01 0.500000D+00 +Kr D + 0.287468D+01 1.0000000 +Kr D + 0.139026D+01 1.0000000 +Kr D + 0.625781D+00 1.0000000 +Kr D + 0.257000D+00 1.0000000 +Kr D + 0.975350D-01 1.0000000 +Kr F + 0.187000D+01 1.0000000 +Kr F + 0.470000D+00 1.0000000 +Kr F + 0.118650D+00 1.0000000 +Kr G + 0.700000D+00 1.0000000 +Kr G + 0.148320D+00 1.0000000 +end diff --git a/src/basis/libraries/aug-pcsseg-4 b/src/basis/libraries/aug-pcsseg-4 new file mode 100644 index 0000000000..dc98b0eb88 --- /dev/null +++ b/src/basis/libraries/aug-pcsseg-4 @@ -0,0 +1,3718 @@ +# aug-pcSseg-4 EMSL Basis Set Exchange Library 9/22/15 11:32 AM +# Elements References +# -------- ---------- +# H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr: Frank Jensen, Segmented Contracted Basis Sets Optimized for Nuclear Magnetic Shielding, J. Chem. Theory Comp. 11, 132 (2015). +# + + + +basis "H_aug-pcSseg-4" SPHERICAL +H S + 0.300996D+04 0.994949D-04 + 0.451373D+03 0.772617D-03 + 0.102806D+03 0.405930D-02 + 0.291474D+02 0.170977D-01 + 0.952878D+01 0.615690D-01 + 0.345638D+01 0.192015D+00 + 0.135638D+01 0.500000D+00 +H S + 0.561300D+00 1.0000000 +H S + 0.241026D+00 1.0000000 +H S + 0.104273D+00 1.0000000 +H S + 0.439734D-01 1.0000000 +H S + 0.171020D-01 1.0000000 +H P + 0.180000D+03 0.352640D-01 + 0.300000D+02 0.500000D+00 +H P + 0.660000D+01 1.0000000 +H P + 0.210000D+01 1.0000000 +H P + 0.950000D+00 1.0000000 +H P + 0.450000D+00 1.0000000 +H P + 0.150000D+00 1.0000000 +H P + 0.513050D-01 1.0000000 +H D + 0.210000D+01 1.0000000 +H D + 0.700000D+00 1.0000000 +H D + 0.300000D+00 1.0000000 +H D + 0.684070D-01 1.0000000 +H F + 0.250000D+01 1.0000000 +H F + 0.900000D+00 1.0000000 +H F + 0.855090D-01 1.0000000 +H G + 0.320000D+01 1.0000000 +H G + 0.102610D+00 1.0000000 +end +basis "He_aug-pcSseg-4" SPHERICAL +He S + 0.877224D+04 0.112016D-03 + 0.131420D+04 0.870431D-03 + 0.299180D+03 0.456768D-02 + 0.847866D+02 0.191446D-01 + 0.276895D+02 0.679676D-01 + 0.100123D+02 0.204755D+00 + 0.389571D+01 0.500000D+00 +He S + 0.158365D+01 1.0000000 +He S + 0.657655D+00 1.0000000 +He S + 0.264806D+00 1.0000000 +He S + 0.105914D+00 1.0000000 +He S + 0.392250D-01 1.0000000 +He P + 0.243000D+03 0.303650D-01 + 0.405000D+02 0.500000D+00 +He P + 0.890000D+01 1.0000000 +He P + 0.285000D+01 1.0000000 +He P + 0.130000D+01 1.0000000 +He P + 0.600000D+00 1.0000000 +He P + 0.200000D+00 1.0000000 +He P + 0.117670D+00 1.0000000 +He D + 0.370000D+01 1.0000000 +He D + 0.120000D+01 1.0000000 +He D + 0.500000D+00 1.0000000 +He D + 0.156900D+00 1.0000000 +He F + 0.410000D+01 1.0000000 +He F + 0.150000D+01 1.0000000 +He F + 0.196120D+00 1.0000000 +He G + 0.465000D+01 1.0000000 +He G + 0.235350D+00 1.0000000 +end +basis "Li_aug-pcSseg-4" SPHERICAL +Li S + 0.884669D+05 0.125450D-04 + 0.132495D+05 0.975394D-04 + 0.301504D+04 0.513045D-03 + 0.854032D+03 0.216538D-02 + 0.278704D+03 0.786351D-02 + 0.100686D+03 0.253659D-01 + 0.394087D+02 0.719619D-01 + 0.164879D+02 0.181504D+00 + 0.734787D+01 0.348588D+00 + 0.359135D+01 0.532900D+00 + 0.195301D+01 0.500000D+00 + 0.101030D+01 0.770000D+00 +Li S + 0.377262D+02 0.102727D-02 + 0.778069D+01 0.171265D-01 + 0.195505D+01 0.158407D+00 + 0.481626D+00 0.500000D+00 +Li S + 0.229140D+00 1.0000000 +Li S + 0.932706D-01 1.0000000 +Li S + 0.417901D-01 1.0000000 +Li S + 0.179044D-01 1.0000000 +Li S + 0.706550D-02 1.0000000 +Li P + 0.189396D+03 0.318724D-02 + 0.291379D+02 0.616883D-01 + 0.677083D+01 0.500000D+00 +Li P + 0.197116D+01 1.0000000 +Li P + 0.653530D+00 1.0000000 +Li P + 0.258317D+00 1.0000000 +Li P + 0.105819D+00 1.0000000 +Li P + 0.431501D-01 1.0000000 +Li P + 0.165492D-01 1.0000000 +Li P + 0.211960D-01 1.0000000 +Li D + 0.175000D+01 1.0000000 +Li D + 0.300000D+00 1.0000000 +Li D + 0.110000D+00 1.0000000 +Li D + 0.282620D-01 1.0000000 +Li F + 0.500000D+00 1.0000000 +Li F + 0.200000D+00 1.0000000 +Li F + 0.353270D-01 1.0000000 +Li G + 0.550000D+00 1.0000000 +Li G + 0.423930D-01 1.0000000 +end +basis "Be_aug-pcSseg-4" SPHERICAL +Be S + 0.242387D+06 0.671218D-05 + 0.363406D+05 0.520966D-04 + 0.828251D+04 0.273398D-03 + 0.235049D+04 0.115170D-02 + 0.768341D+03 0.418157D-02 + 0.277860D+03 0.135649D-01 + 0.108503D+03 0.399140D-01 + 0.450030D+02 0.104239D+00 + 0.196716D+02 0.241942D+00 + 0.877289D+01 0.442318D+00 + 0.455897D+01 0.500000D+00 + 0.212678D+01 0.715523D+00 +Be S + 0.467790D+02 0.167625D-02 + 0.120719D+02 0.254590D-01 + 0.347695D+01 0.199557D+00 + 0.102619D+01 0.500000D+00 +Be S + 0.480281D+00 1.0000000 +Be S + 0.195855D+00 1.0000000 +Be S + 0.821252D-01 1.0000000 +Be S + 0.340092D-01 1.0000000 +Be S + 0.130060D-01 1.0000000 +Be P + 0.291019D+03 0.316243D-02 + 0.447722D+02 0.614567D-01 + 0.104671D+02 0.500000D+00 +Be P + 0.311028D+01 1.0000000 +Be P + 0.104755D+01 1.0000000 +Be P + 0.413338D+00 1.0000000 +Be P + 0.168212D+00 1.0000000 +Be P + 0.675838D-01 1.0000000 +Be P + 0.255654D-01 1.0000000 +Be P + 0.390190D-01 1.0000000 +Be D + 0.335000D+01 1.0000000 +Be D + 0.570000D+00 1.0000000 +Be D + 0.210000D+00 1.0000000 +Be D + 0.520260D-01 1.0000000 +Be F + 0.750000D+00 1.0000000 +Be F + 0.300000D+00 1.0000000 +Be F + 0.650320D-01 1.0000000 +Be G + 0.800000D+00 1.0000000 +Be G + 0.780390D-01 1.0000000 +end +basis "B_aug-pcSseg-4" SPHERICAL +B S + 0.432161D+06 0.545386D-05 + 0.649530D+05 0.421889D-04 + 0.148254D+05 0.221125D-03 + 0.420988D+04 0.931265D-03 + 0.137637D+04 0.338272D-02 + 0.497923D+03 0.109725D-01 + 0.194812D+03 0.322387D-01 + 0.814167D+02 0.842943D-01 + 0.355115D+02 0.200592D+00 + 0.163145D+02 0.354518D+00 + 0.833424D+01 0.500000D+00 + 0.378189D+01 0.664912D+00 +B S + 0.603010D+02 0.256607D-02 + 0.178042D+02 0.292357D-01 + 0.583388D+01 0.193257D+00 + 0.187876D+01 0.500000D+00 +B S + 0.922869D+00 1.0000000 +B S + 0.352789D+00 1.0000000 +B S + 0.143448D+00 1.0000000 +B S + 0.580750D-01 1.0000000 +B S + 0.217510D-01 1.0000000 +B P + 0.147558D+04 0.496058D-03 + 0.227013D+03 0.100103D-01 + 0.538077D+02 0.901199D-01 + 0.170458D+02 0.500000D+00 +B P + 0.602063D+01 1.0000000 +B P + 0.262812D+01 1.0000000 +B P + 0.120656D+01 1.0000000 +B P + 0.574525D+00 1.0000000 +B P + 0.275979D+00 1.0000000 +B P + 0.129688D+00 1.0000000 +B P + 0.600059D-01 1.0000000 +B P + 0.263074D-01 1.0000000 +B P + 0.106040D-01 1.0000000 +B D + 0.530000D+01 1.0000000 +B D + 0.190000D+01 1.0000000 +B D + 0.750000D+00 1.0000000 +B D + 0.350000D+00 1.0000000 +B D + 0.160000D+00 1.0000000 +B D + 0.600000D-01 1.0000000 +B D + 0.318110D-01 1.0000000 +B F + 0.190000D+01 1.0000000 +B F + 0.800000D+00 1.0000000 +B F + 0.350000D+00 1.0000000 +B F + 0.424150D-01 1.0000000 +B G + 0.165000D+01 1.0000000 +B G + 0.700000D+00 1.0000000 +B G + 0.530190D-01 1.0000000 +B H + 0.175000D+01 1.0000000 +B H + 0.636230D-01 1.0000000 +end +basis "C_aug-pcSseg-4" SPHERICAL +C S + 0.713988D+06 0.405120D-05 + 0.107119D+06 0.314303D-04 + 0.244063D+05 0.165102D-03 + 0.692100D+04 0.696477D-03 + 0.226076D+04 0.253267D-02 + 0.817208D+03 0.823653D-02 + 0.319054D+03 0.243918D-01 + 0.132447D+03 0.657916D-01 + 0.578170D+02 0.152023D+00 + 0.267182D+02 0.301922D+00 + 0.123637D+02 0.500000D+00 + 0.546363D+01 0.540822D+00 +C S + 0.594006D+02 0.631685D-02 + 0.189467D+02 0.512142D-01 + 0.742270D+01 0.216146D+00 + 0.272239D+01 0.500000D+00 +C S + 0.131261D+01 1.0000000 +C S + 0.515235D+00 1.0000000 +C S + 0.209159D+00 1.0000000 +C S + 0.837574D-01 1.0000000 +C S + 0.310530D-01 1.0000000 +C P + 0.246461D+04 0.486521D-03 + 0.379171D+03 0.987039D-02 + 0.897598D+02 0.896469D-01 + 0.286625D+02 0.500000D+00 +C P + 0.103114D+02 1.0000000 +C P + 0.445074D+01 1.0000000 +C P + 0.200750D+01 1.0000000 +C P + 0.943558D+00 1.0000000 +C P + 0.445090D+00 1.0000000 +C P + 0.206068D+00 1.0000000 +C P + 0.944742D-01 1.0000000 +C P + 0.407250D-01 1.0000000 +C P + 0.161620D-01 1.0000000 +C D + 0.840000D+01 1.0000000 +C D + 0.300000D+01 1.0000000 +C D + 0.120000D+01 1.0000000 +C D + 0.550000D+00 1.0000000 +C D + 0.250000D+00 1.0000000 +C D + 0.100000D+00 1.0000000 +C D + 0.484860D-01 1.0000000 +C F + 0.210000D+01 1.0000000 +C F + 0.900000D+00 1.0000000 +C F + 0.400000D+00 1.0000000 +C F + 0.646480D-01 1.0000000 +C G + 0.210000D+01 1.0000000 +C G + 0.900000D+00 1.0000000 +C G + 0.808100D-01 1.0000000 +C H + 0.185000D+01 1.0000000 +C H + 0.969720D-01 1.0000000 +end +basis "N_aug-pcSseg-4" SPHERICAL +N S + 0.857271D+06 0.442448D-05 + 0.128455D+06 0.343751D-04 + 0.292622D+05 0.180530D-03 + 0.829780D+04 0.761488D-03 + 0.271094D+04 0.276668D-02 + 0.980292D+03 0.898437D-02 + 0.382847D+03 0.265339D-01 + 0.158978D+03 0.711280D-01 + 0.696308D+02 0.160579D+00 + 0.319728D+02 0.322493D+00 + 0.145060D+02 0.500000D+00 + 0.658672D+01 0.426567D+00 +N S + 0.661063D+02 0.116808D-01 + 0.205880D+02 0.952102D-01 + 0.819692D+01 0.300172D+00 + 0.337474D+01 0.500000D+00 +N S + 0.165218D+01 1.0000000 +N S + 0.672072D+00 1.0000000 +N S + 0.275511D+00 1.0000000 +N S + 0.110252D+00 1.0000000 +N S + 0.408500D-01 1.0000000 +N P + 0.370729D+04 0.481273D-03 + 0.570352D+03 0.976280D-02 + 0.135139D+03 0.889696D-01 + 0.433118D+02 0.500000D+00 +N P + 0.156814D+02 1.0000000 +N P + 0.666430D+01 1.0000000 +N P + 0.298248D+01 1.0000000 +N P + 0.139060D+01 1.0000000 +N P + 0.650502D+00 1.0000000 +N P + 0.300699D+00 1.0000000 +N P + 0.136515D+00 1.0000000 +N P + 0.579684D-01 1.0000000 +N P + 0.226880D-01 1.0000000 +N D + 0.128000D+02 1.0000000 +N D + 0.440000D+01 1.0000000 +N D + 0.175000D+01 1.0000000 +N D + 0.800000D+00 1.0000000 +N D + 0.370000D+00 1.0000000 +N D + 0.150000D+00 1.0000000 +N D + 0.680650D-01 1.0000000 +N F + 0.230000D+01 1.0000000 +N F + 0.100000D+01 1.0000000 +N F + 0.450000D+00 1.0000000 +N F + 0.907530D-01 1.0000000 +N G + 0.255000D+01 1.0000000 +N G + 0.110000D+01 1.0000000 +N G + 0.113440D+00 1.0000000 +N H + 0.195000D+01 1.0000000 +N H + 0.136130D+00 1.0000000 +end +basis "O_aug-pcSseg-4" SPHERICAL +O S + 0.114221D+07 0.429557D-05 + 0.171021D+06 0.334038D-04 + 0.389250D+05 0.175666D-03 + 0.110291D+05 0.741674D-03 + 0.360056D+04 0.269786D-02 + 0.130100D+04 0.876803D-02 + 0.508049D+03 0.258859D-01 + 0.211087D+03 0.694093D-01 + 0.927409D+02 0.154637D+00 + 0.422504D+02 0.324258D+00 + 0.183876D+02 0.500000D+00 + 0.834627D+01 0.309809D+00 +O S + 0.841167D+02 0.174688D-01 + 0.253595D+02 0.156321D+00 + 0.959138D+01 0.474758D+00 + 0.425904D+01 0.500000D+00 +O S + 0.190789D+01 1.0000000 +O S + 0.832617D+00 1.0000000 +O S + 0.352755D+00 1.0000000 +O S + 0.144545D+00 1.0000000 +O S + 0.547430D-01 1.0000000 +O P + 0.580324D+04 0.484143D-03 + 0.892806D+03 0.984064D-02 + 0.211415D+03 0.903073D-01 + 0.683366D+02 0.500000D+00 +O P + 0.262298D+02 1.0000000 +O P + 0.116039D+02 1.0000000 +O P + 0.509765D+01 1.0000000 +O P + 0.233975D+01 1.0000000 +O P + 0.106681D+01 1.0000000 +O P + 0.470423D+00 1.0000000 +O P + 0.196221D+00 1.0000000 +O P + 0.770339D-01 1.0000000 +O P + 0.280410D-01 1.0000000 +O D + 0.182000D+02 1.0000000 +O D + 0.600000D+01 1.0000000 +O D + 0.240000D+01 1.0000000 +O D + 0.110000D+01 1.0000000 +O D + 0.500000D+00 1.0000000 +O D + 0.200000D+00 1.0000000 +O D + 0.841230D-01 1.0000000 +O F + 0.260000D+01 1.0000000 +O F + 0.115000D+01 1.0000000 +O F + 0.500000D+00 1.0000000 +O F + 0.112160D+00 1.0000000 +O G + 0.305000D+01 1.0000000 +O G + 0.130000D+01 1.0000000 +O G + 0.140200D+00 1.0000000 +O H + 0.205000D+01 1.0000000 +O H + 0.168250D+00 1.0000000 +end +basis "F_aug-pcSseg-4" SPHERICAL +F S + 0.149245D+07 0.421068D-05 + 0.223504D+06 0.327369D-04 + 0.508888D+05 0.172056D-03 + 0.144232D+05 0.726324D-03 + 0.470747D+04 0.264471D-02 + 0.169946D+04 0.861267D-02 + 0.662675D+03 0.255075D-01 + 0.274932D+03 0.685895D-01 + 0.120974D+03 0.151186D+00 + 0.551040D+02 0.322315D+00 + 0.235154D+02 0.500000D+00 + 0.105009D+02 0.235433D+00 +F S + 0.108252D+03 0.208399D-01 + 0.325577D+02 0.191120D+00 + 0.120150D+02 0.612293D+00 + 0.541101D+01 0.500000D+00 +F S + 0.229993D+01 1.0000000 +F S + 0.102395D+01 1.0000000 +F S + 0.440933D+00 1.0000000 +F S + 0.182580D+00 1.0000000 +F S + 0.698200D-01 1.0000000 +F P + 0.672380D+04 0.480144D-03 + 0.103443D+04 0.975717D-02 + 0.244865D+03 0.894716D-01 + 0.788732D+02 0.500000D+00 +F P + 0.296998D+02 1.0000000 +F P + 0.130075D+02 1.0000000 +F P + 0.583556D+01 1.0000000 +F P + 0.271095D+01 1.0000000 +F P + 0.125029D+01 1.0000000 +F P + 0.558399D+00 1.0000000 +F P + 0.235082D+00 1.0000000 +F P + 0.936416D-01 1.0000000 +F P + 0.345480D-01 1.0000000 +F D + 0.255000D+02 1.0000000 +F D + 0.800000D+01 1.0000000 +F D + 0.320000D+01 1.0000000 +F D + 0.145000D+01 1.0000000 +F D + 0.650000D+00 1.0000000 +F D + 0.250000D+00 1.0000000 +F D + 0.103650D+00 1.0000000 +F F + 0.310000D+01 1.0000000 +F F + 0.135000D+01 1.0000000 +F F + 0.600000D+00 1.0000000 +F F + 0.138190D+00 1.0000000 +F G + 0.360000D+01 1.0000000 +F G + 0.155000D+01 1.0000000 +F G + 0.172740D+00 1.0000000 +F H + 0.215000D+01 1.0000000 +F H + 0.207290D+00 1.0000000 +end +basis "Ne_aug-pcSseg-4" SPHERICAL +Ne S + 0.200519D+07 0.392206D-05 + 0.300560D+06 0.304648D-04 + 0.684361D+05 0.160161D-03 + 0.193702D+05 0.678740D-03 + 0.629788D+04 0.248878D-02 + 0.226312D+04 0.816029D-02 + 0.878056D+03 0.243887D-01 + 0.361802D+03 0.665430D-01 + 0.158266D+03 0.148508D+00 + 0.709342D+02 0.326807D+00 + 0.297881D+02 0.500000D+00 + 0.132653D+02 0.181433D+00 +Ne S + 0.133958D+03 0.234717D-01 + 0.406258D+02 0.212489D+00 + 0.149669D+02 0.697485D+00 + 0.681893D+01 0.500000D+00 +Ne S + 0.280458D+01 1.0000000 +Ne S + 0.125646D+01 1.0000000 +Ne S + 0.543426D+00 1.0000000 +Ne S + 0.224780D+00 1.0000000 +Ne S + 0.858730D-01 1.0000000 +Ne P + 0.760760D+04 0.481824D-03 + 0.117040D+04 0.978915D-02 + 0.277095D+03 0.895003D-01 + 0.892374D+02 0.500000D+00 +Ne P + 0.330683D+02 1.0000000 +Ne P + 0.139999D+02 1.0000000 +Ne P + 0.627791D+01 1.0000000 +Ne P + 0.291070D+01 1.0000000 +Ne P + 0.134658D+01 1.0000000 +Ne P + 0.610297D+00 1.0000000 +Ne P + 0.262248D+00 1.0000000 +Ne P + 0.106987D+00 1.0000000 +Ne P + 0.403540D-01 1.0000000 +Ne D + 0.320000D+02 1.0000000 +Ne D + 0.101000D+02 1.0000000 +Ne D + 0.400000D+01 1.0000000 +Ne D + 0.185000D+01 1.0000000 +Ne D + 0.800000D+00 1.0000000 +Ne D + 0.300000D+00 1.0000000 +Ne D + 0.121060D+00 1.0000000 +Ne F + 0.360000D+01 1.0000000 +Ne F + 0.155000D+01 1.0000000 +Ne F + 0.700000D+00 1.0000000 +Ne F + 0.161420D+00 1.0000000 +Ne G + 0.420000D+01 1.0000000 +Ne G + 0.180000D+01 1.0000000 +Ne G + 0.201770D+00 1.0000000 +Ne H + 0.225000D+01 1.0000000 +Ne H + 0.242120D+00 1.0000000 +end +basis "Na_aug-pcSseg-4" SPHERICAL +Na S + 0.309540D+07 0.227025D-05 + 0.461567D+06 0.178244D-04 + 0.104174D+06 0.948168D-04 + 0.293413D+05 0.402743D-03 + 0.954303D+04 0.147166D-02 + 0.343837D+04 0.481068D-02 + 0.133857D+04 0.143535D-01 + 0.554005D+03 0.393045D-01 + 0.241002D+03 0.976387D-01 + 0.108870D+03 0.212894D+00 + 0.509387D+02 0.379976D+00 + 0.244419D+02 0.500000D+00 + 0.117734D+02 0.381755D+00 + 0.563030D+01 0.103793D+00 +Na S + 0.125807D+03 -0.578418D-02 + 0.391912D+02 -0.443469D-01 + 0.144448D+02 -0.126688D+00 + 0.277102D+01 0.405840D+00 + 0.115947D+01 0.500000D+00 +Na S + 0.144232D+01 0.246385D+00 + 0.548802D+00 0.500000D+00 +Na S + 0.231000D+00 1.0000000 +Na S + 0.952929D-01 1.0000000 +Na S + 0.417204D-01 1.0000000 +Na S + 0.175659D-01 1.0000000 +Na S + 0.682150D-02 1.0000000 +Na P + 0.191651D+05 0.109746D-04 + 0.294848D+04 0.222984D-03 + 0.700747D+03 0.204966D-02 + 0.229090D+03 0.114737D-01 + 0.880653D+02 0.496425D-01 + 0.362213D+02 0.188541D+00 + 0.160725D+02 0.500000D+00 +Na P + 0.757547D+01 1.0000000 +Na P + 0.366221D+01 1.0000000 +Na P + 0.176584D+01 1.0000000 +Na P + 0.842395D+00 1.0000000 +Na P + 0.390140D+00 1.0000000 +Na P + 0.172619D+00 1.0000000 +Na P + 0.807000D-01 1.0000000 +Na P + 0.367000D-01 1.0000000 +Na P + 0.167000D-01 1.0000000 +Na P + 0.696530D-02 1.0000000 +Na D + 0.235000D+01 1.0000000 +Na D + 0.560000D+00 1.0000000 +Na D + 0.140000D+00 1.0000000 +Na D + 0.208960D-01 1.0000000 +Na F + 0.108000D+01 1.0000000 +Na F + 0.240000D+00 1.0000000 +Na F + 0.278610D-01 1.0000000 +Na G + 0.300000D+00 1.0000000 +Na G + 0.348260D-01 1.0000000 +end +basis "Mg_aug-pcSseg-4" SPHERICAL +Mg S + 0.368901D+07 0.226101D-05 + 0.551274D+06 0.176931D-04 + 0.124720D+06 0.938399D-04 + 0.351973D+05 0.397641D-03 + 0.114689D+05 0.144898D-02 + 0.414218D+04 0.471921D-02 + 0.161749D+04 0.140154D-01 + 0.672134D+03 0.381692D-01 + 0.293772D+03 0.944709D-01 + 0.133336D+03 0.206035D+00 + 0.625579D+02 0.372727D+00 + 0.299620D+02 0.500000D+00 + 0.144193D+02 0.388575D+00 + 0.691028D+01 0.109201D+00 +Mg S + 0.148908D+03 -0.595860D-02 + 0.465525D+02 -0.450480D-01 + 0.173493D+02 -0.126530D+00 + 0.341836D+01 0.384595D+00 + 0.148605D+01 0.500000D+00 +Mg S + 0.190567D+01 0.223489D+00 + 0.738987D+00 0.500000D+00 +Mg S + 0.321000D+00 1.0000000 +Mg S + 0.146716D+00 1.0000000 +Mg S + 0.636243D-01 1.0000000 +Mg S + 0.270158D-01 1.0000000 +Mg S + 0.105730D-01 1.0000000 +Mg P + 0.277388D+05 0.102351D-04 + 0.426751D+04 0.207623D-03 + 0.101507D+04 0.191257D-02 + 0.330816D+03 0.109199D-01 + 0.125804D+03 0.493124D-01 + 0.516334D+02 0.186448D+00 + 0.234596D+02 0.500000D+00 +Mg P + 0.111649D+02 1.0000000 +Mg P + 0.546781D+01 1.0000000 +Mg P + 0.266860D+01 1.0000000 +Mg P + 0.127921D+01 1.0000000 +Mg P + 0.604098D+00 1.0000000 +Mg P + 0.273645D+00 1.0000000 +Mg P + 0.122500D+00 1.0000000 +Mg P + 0.557000D-01 1.0000000 +Mg P + 0.253000D-01 1.0000000 +Mg P + 0.105350D-01 1.0000000 +Mg D + 0.336000D+01 1.0000000 +Mg D + 0.800000D+00 1.0000000 +Mg D + 0.200000D+00 1.0000000 +Mg D + 0.316040D-01 1.0000000 +Mg F + 0.135000D+01 1.0000000 +Mg F + 0.300000D+00 1.0000000 +Mg F + 0.421390D-01 1.0000000 +Mg G + 0.350000D+00 1.0000000 +Mg G + 0.526740D-01 1.0000000 +end +basis "Al_aug-pcSseg-4" SPHERICAL +Al S + 0.460419D+07 0.207723D-05 + 0.692204D+06 0.160616D-04 + 0.158265D+06 0.839360D-04 + 0.450079D+05 0.353277D-03 + 0.147180D+05 0.128565D-02 + 0.531773D+04 0.419754D-02 + 0.207237D+04 0.125509D-01 + 0.856128D+03 0.347310D-01 + 0.370174D+03 0.880824D-01 + 0.165993D+03 0.196479D+00 + 0.770255D+02 0.364550D+00 + 0.365343D+02 0.500000D+00 + 0.174961D+02 0.396920D+00 + 0.837373D+01 0.115575D+00 +Al S + 0.175078D+03 -0.576577D-02 + 0.548287D+02 -0.433508D-01 + 0.205925D+02 -0.120752D+00 + 0.408631D+01 0.366115D+00 + 0.179475D+01 0.500000D+00 +Al S + 0.239927D+01 0.223033D+00 + 0.923002D+00 0.500000D+00 +Al S + 0.450563D+00 1.0000000 +Al S + 0.209053D+00 1.0000000 +Al S + 0.937742D-01 1.0000000 +Al S + 0.410579D-01 1.0000000 +Al S + 0.165290D-01 1.0000000 +Al P + 0.369674D+05 0.100229D-04 + 0.568730D+04 0.205782D-03 + 0.134353D+04 0.191905D-02 + 0.435837D+03 0.110897D-01 + 0.165334D+03 0.505256D-01 + 0.686126D+02 0.185794D+00 + 0.318820D+02 0.500000D+00 +Al P + 0.154353D+02 1.0000000 +Al P + 0.775754D+01 1.0000000 +Al P + 0.392493D+01 1.0000000 +Al P + 0.197568D+01 1.0000000 +Al P + 0.998831D+00 1.0000000 +Al P + 0.506362D+00 1.0000000 +Al P + 0.258741D+00 1.0000000 +Al P + 0.115669D+00 1.0000000 +Al P + 0.510079D-01 1.0000000 +Al P + 0.211813D-01 1.0000000 +Al P + 0.812120D-02 1.0000000 +Al D + 0.178100D+02 1.0000000 +Al D + 0.509000D+01 1.0000000 +Al D + 0.175000D+01 1.0000000 +Al D + 0.630000D+00 1.0000000 +Al D + 0.270000D+00 1.0000000 +Al D + 0.110000D+00 1.0000000 +Al D + 0.243640D-01 1.0000000 +Al F + 0.217000D+01 1.0000000 +Al F + 0.510000D+00 1.0000000 +Al F + 0.210000D+00 1.0000000 +Al F + 0.324850D-01 1.0000000 +Al G + 0.114000D+01 1.0000000 +Al G + 0.380000D+00 1.0000000 +Al G + 0.406060D-01 1.0000000 +Al H + 0.690000D+00 1.0000000 +Al H + 0.487270D-01 1.0000000 +end +basis "Si_aug-pcSseg-4" SPHERICAL +Si S + 0.503073D+07 0.224618D-05 + 0.760821D+06 0.172411D-04 + 0.174213D+06 0.901025D-04 + 0.495621D+05 0.378866D-03 + 0.162211D+05 0.137712D-02 + 0.586330D+04 0.449368D-02 + 0.228796D+04 0.133718D-01 + 0.950174D+03 0.364875D-01 + 0.415107D+03 0.907139D-01 + 0.188396D+03 0.199042D+00 + 0.883505D+02 0.366098D+00 + 0.421838D+02 0.500000D+00 + 0.203092D+02 0.394932D+00 + 0.977313D+01 0.114634D+00 +Si S + 0.203524D+03 -0.552632D-02 + 0.637849D+02 -0.414554D-01 + 0.241048D+02 -0.114555D+00 + 0.481663D+01 0.347374D+00 + 0.215988D+01 0.500000D+00 +Si S + 0.298569D+01 0.202497D+00 + 0.113273D+01 0.500000D+00 +Si S + 0.617294D+00 1.0000000 +Si S + 0.271986D+00 1.0000000 +Si S + 0.123448D+00 1.0000000 +Si S + 0.546559D-01 1.0000000 +Si S + 0.222300D-01 1.0000000 +Si P + 0.419467D+05 0.956099D-05 + 0.645333D+04 0.196905D-03 + 0.151969D+04 0.184624D-02 + 0.492336D+03 0.106694D-01 + 0.186978D+03 0.484398D-01 + 0.772959D+02 0.182276D+00 + 0.353303D+02 0.500000D+00 +Si P + 0.169714D+02 1.0000000 +Si P + 0.849433D+01 1.0000000 +Si P + 0.436211D+01 1.0000000 +Si P + 0.226536D+01 1.0000000 +Si P + 0.116493D+01 1.0000000 +Si P + 0.596228D+00 1.0000000 +Si P + 0.291451D+00 1.0000000 +Si P + 0.138548D+00 1.0000000 +Si P + 0.645939D-01 1.0000000 +Si P + 0.283355D-01 1.0000000 +Si P + 0.114270D-01 1.0000000 +Si D + 0.195200D+02 1.0000000 +Si D + 0.558000D+01 1.0000000 +Si D + 0.192000D+01 1.0000000 +Si D + 0.690000D+00 1.0000000 +Si D + 0.299000D+00 1.0000000 +Si D + 0.125000D+00 1.0000000 +Si D + 0.342820D-01 1.0000000 +Si F + 0.264000D+01 1.0000000 +Si F + 0.620000D+00 1.0000000 +Si F + 0.260000D+00 1.0000000 +Si F + 0.457100D-01 1.0000000 +Si G + 0.135000D+01 1.0000000 +Si G + 0.450000D+00 1.0000000 +Si G + 0.571370D-01 1.0000000 +Si H + 0.780000D+00 1.0000000 +Si H + 0.685640D-01 1.0000000 +end +basis "P_aug-pcSseg-4" SPHERICAL +P S + 0.596579D+07 0.216386D-05 + 0.893793D+06 0.167910D-04 + 0.203761D+06 0.880959D-04 + 0.578637D+05 0.370827D-03 + 0.189280D+05 0.134693D-02 + 0.685081D+04 0.438172D-02 + 0.267831D+04 0.130145D-01 + 0.111333D+04 0.355500D-01 + 0.486327D+03 0.886143D-01 + 0.220774D+03 0.194855D+00 + 0.103557D+03 0.361500D+00 + 0.493434D+02 0.500000D+00 + 0.237206D+02 0.399048D+00 + 0.114226D+02 0.117537D+00 +P S + 0.235278D+03 -0.525774D-02 + 0.737171D+02 -0.395662D-01 + 0.279575D+02 -0.109198D+00 + 0.557984D+01 0.337407D+00 + 0.256989D+01 0.500000D+00 +P S + 0.367567D+01 0.170946D+00 + 0.138706D+01 0.500000D+00 +P S + 0.873722D+00 1.0000000 +P S + 0.353286D+00 1.0000000 +P S + 0.160212D+00 1.0000000 +P S + 0.705645D-01 1.0000000 +P S + 0.285640D-01 1.0000000 +P P + 0.503654D+05 0.979729D-05 + 0.774853D+04 0.200058D-03 + 0.183575D+04 0.185806D-02 + 0.596685D+03 0.107118D-01 + 0.227154D+03 0.485995D-01 + 0.945463D+02 0.180919D+00 + 0.435847D+02 0.500000D+00 +P P + 0.210489D+02 1.0000000 +P P + 0.105794D+02 1.0000000 +P P + 0.547778D+01 1.0000000 +P P + 0.292724D+01 1.0000000 +P P + 0.156529D+01 1.0000000 +P P + 0.835185D+00 1.0000000 +P P + 0.403822D+00 1.0000000 +P P + 0.192936D+00 1.0000000 +P P + 0.902332D-01 1.0000000 +P P + 0.395397D-01 1.0000000 +P P + 0.159300D-01 1.0000000 +P D + 0.212300D+02 1.0000000 +P D + 0.607000D+01 1.0000000 +P D + 0.209000D+01 1.0000000 +P D + 0.750000D+00 1.0000000 +P D + 0.325000D+00 1.0000000 +P D + 0.135000D+00 1.0000000 +P D + 0.477900D-01 1.0000000 +P F + 0.312000D+01 1.0000000 +P F + 0.730000D+00 1.0000000 +P F + 0.300000D+00 1.0000000 +P F + 0.637200D-01 1.0000000 +P G + 0.155000D+01 1.0000000 +P G + 0.520000D+00 1.0000000 +P G + 0.796500D-01 1.0000000 +P H + 0.870000D+00 1.0000000 +P H + 0.955800D-01 1.0000000 +end +basis "S_aug-pcSseg-4" SPHERICAL +S S + 0.687287D+07 0.213744D-05 + 0.102886D+07 0.166157D-04 + 0.234513D+06 0.871462D-04 + 0.665640D+05 0.367199D-03 + 0.217755D+05 0.133234D-02 + 0.789124D+04 0.432319D-02 + 0.308980D+04 0.128205D-01 + 0.128639D+04 0.349485D-01 + 0.563195D+03 0.869519D-01 + 0.256296D+03 0.191329D+00 + 0.120414D+03 0.357526D+00 + 0.573929D+02 0.500000D+00 + 0.276317D+02 0.405883D+00 + 0.133347D+02 0.123968D+00 +S S + 0.269041D+03 -0.495730D-02 + 0.843045D+02 -0.373704D-01 + 0.320885D+02 -0.102889D+00 + 0.636829D+01 0.333738D+00 + 0.297852D+01 0.500000D+00 +S S + 0.437503D+01 0.136761D+00 + 0.160609D+01 0.500000D+00 +S S + 0.116514D+01 1.0000000 +S S + 0.441473D+00 1.0000000 +S S + 0.202390D+00 1.0000000 +S S + 0.897637D-01 1.0000000 +S S + 0.365680D-01 1.0000000 +S P + 0.607182D+05 0.976173D-05 + 0.934126D+04 0.198825D-03 + 0.221763D+04 0.184030D-02 + 0.722046D+03 0.105991D-01 + 0.275340D+03 0.481224D-01 + 0.115225D+03 0.177868D+00 + 0.533698D+02 0.500000D+00 +S P + 0.257794D+02 1.0000000 +S P + 0.129610D+02 1.0000000 +S P + 0.672387D+01 1.0000000 +S P + 0.359246D+01 1.0000000 +S P + 0.190168D+01 1.0000000 +S P + 0.100110D+01 1.0000000 +S P + 0.483175D+00 1.0000000 +S P + 0.229624D+00 1.0000000 +S P + 0.105501D+00 1.0000000 +S P + 0.453705D-01 1.0000000 +S P + 0.179660D-01 1.0000000 +S D + 0.229300D+02 1.0000000 +S D + 0.655000D+01 1.0000000 +S D + 0.226000D+01 1.0000000 +S D + 0.810000D+00 1.0000000 +S D + 0.351000D+00 1.0000000 +S D + 0.146000D+00 1.0000000 +S D + 0.538990D-01 1.0000000 +S F + 0.359000D+01 1.0000000 +S F + 0.840000D+00 1.0000000 +S F + 0.350000D+00 1.0000000 +S F + 0.718650D-01 1.0000000 +S G + 0.176000D+01 1.0000000 +S G + 0.590000D+00 1.0000000 +S G + 0.898310D-01 1.0000000 +S H + 0.950000D+00 1.0000000 +S H + 0.107800D+00 1.0000000 +end +basis "Cl_aug-pcSseg-4" SPHERICAL +Cl S + 0.786120D+07 0.210123D-05 + 0.118122D+07 0.162574D-04 + 0.269743D+06 0.850988D-04 + 0.767032D+05 0.357678D-03 + 0.251276D+05 0.129634D-02 + 0.911025D+04 0.420873D-02 + 0.356426D+04 0.125163D-01 + 0.148113D+04 0.342479D-01 + 0.647357D+03 0.854300D-01 + 0.294508D+03 0.188242D+00 + 0.138396D+03 0.353999D+00 + 0.658996D+02 0.500000D+00 + 0.317126D+02 0.410532D+00 + 0.153096D+02 0.127680D+00 +Cl S + 0.305424D+03 -0.486132D-02 + 0.956534D+02 -0.367825D-01 + 0.364979D+02 -0.101111D+00 + 0.723735D+01 0.337485D+00 + 0.343657D+01 0.500000D+00 +Cl S + 0.515520D+01 0.109646D+00 + 0.185755D+01 0.500000D+00 +Cl S + 0.143807D+01 1.0000000 +Cl S + 0.527375D+00 1.0000000 +Cl S + 0.243101D+00 1.0000000 +Cl S + 0.108589D+00 1.0000000 +Cl S + 0.445270D-01 1.0000000 +Cl P + 0.717255D+05 0.993737D-05 + 0.110347D+05 0.200144D-03 + 0.263953D+04 0.183052D-02 + 0.863102D+03 0.104978D-01 + 0.330063D+03 0.476005D-01 + 0.138927D+03 0.174677D+00 + 0.645832D+02 0.500000D+00 +Cl P + 0.311603D+02 1.0000000 +Cl P + 0.156269D+02 1.0000000 +Cl P + 0.809719D+01 1.0000000 +Cl P + 0.435012D+01 1.0000000 +Cl P + 0.232196D+01 1.0000000 +Cl P + 0.123721D+01 1.0000000 +Cl P + 0.602356D+00 1.0000000 +Cl P + 0.288722D+00 1.0000000 +Cl P + 0.132337D+00 1.0000000 +Cl P + 0.570841D-01 1.0000000 +Cl P + 0.226680D-01 1.0000000 +Cl D + 0.246300D+02 1.0000000 +Cl D + 0.704000D+01 1.0000000 +Cl D + 0.243000D+01 1.0000000 +Cl D + 0.870000D+00 1.0000000 +Cl D + 0.377000D+00 1.0000000 +Cl D + 0.157000D+00 1.0000000 +Cl D + 0.680040D-01 1.0000000 +Cl F + 0.406000D+01 1.0000000 +Cl F + 0.950000D+00 1.0000000 +Cl F + 0.390000D+00 1.0000000 +Cl F + 0.906720D-01 1.0000000 +Cl G + 0.197000D+01 1.0000000 +Cl G + 0.660000D+00 1.0000000 +Cl G + 0.113340D+00 1.0000000 +Cl H + 0.104000D+01 1.0000000 +Cl H + 0.136010D+00 1.0000000 +end +basis "Ar_aug-pcSseg-4" SPHERICAL +Ar S + 0.940083D+07 0.193786D-05 + 0.140986D+07 0.150531D-04 + 0.320754D+06 0.792439D-04 + 0.908742D+05 0.334568D-03 + 0.296874D+05 0.121621D-02 + 0.107425D+05 0.395689D-02 + 0.419780D+04 0.117839D-01 + 0.174335D+04 0.323069D-01 + 0.761177D+03 0.810894D-01 + 0.345501D+03 0.180747D+00 + 0.161531D+03 0.346986D+00 + 0.764434D+02 0.500000D+00 + 0.366742D+02 0.420212D+00 + 0.176891D+02 0.136425D+00 +Ar S + 0.343672D+03 -0.487486D-02 + 0.107608D+03 -0.369678D-01 + 0.411636D+02 -0.101317D+00 + 0.817968D+01 0.344553D+00 + 0.393705D+01 0.500000D+00 +Ar S + 0.603258D+01 0.986250D-01 + 0.218845D+01 0.500000D+00 +Ar S + 0.172800D+01 1.0000000 +Ar S + 0.625621D+00 1.0000000 +Ar S + 0.288456D+00 1.0000000 +Ar S + 0.128687D+00 1.0000000 +Ar S + 0.527070D-01 1.0000000 +Ar P + 0.845362D+05 0.100816D-04 + 0.130056D+05 0.201598D-03 + 0.312798D+04 0.182827D-02 + 0.102602D+04 0.104504D-01 + 0.393586D+03 0.472167D-01 + 0.166815D+03 0.171607D+00 + 0.778658D+02 0.500000D+00 +Ar P + 0.375580D+02 1.0000000 +Ar P + 0.188097D+02 1.0000000 +Ar P + 0.973341D+01 1.0000000 +Ar P + 0.524615D+01 1.0000000 +Ar P + 0.281591D+01 1.0000000 +Ar P + 0.151138D+01 1.0000000 +Ar P + 0.739692D+00 1.0000000 +Ar P + 0.355360D+00 1.0000000 +Ar P + 0.161772D+00 1.0000000 +Ar P + 0.698203D-01 1.0000000 +Ar P + 0.277400D-01 1.0000000 +Ar D + 0.263300D+02 1.0000000 +Ar D + 0.753000D+01 1.0000000 +Ar D + 0.260000D+01 1.0000000 +Ar D + 0.930000D+00 1.0000000 +Ar D + 0.410000D+00 1.0000000 +Ar D + 0.170000D+00 1.0000000 +Ar D + 0.832190D-01 1.0000000 +Ar F + 0.453000D+01 1.0000000 +Ar F + 0.106000D+01 1.0000000 +Ar F + 0.440000D+00 1.0000000 +Ar F + 0.110960D+00 1.0000000 +Ar G + 0.218000D+01 1.0000000 +Ar G + 0.730000D+00 1.0000000 +Ar G + 0.138700D+00 1.0000000 +Ar H + 0.112000D+01 1.0000000 +Ar H + 0.166440D+00 1.0000000 +end +basis "K_aug-pcSseg-4" SPHERICAL +K S + 0.128211D+08 0.157289D-05 + 0.195505D+07 0.118680D-04 + 0.455289D+06 0.603836D-04 + 0.132065D+06 0.247222D-03 + 0.440854D+05 0.875061D-03 + 0.162719D+05 0.277959D-02 + 0.647990D+04 0.810491D-02 + 0.274217D+04 0.218429D-01 + 0.122227D+04 0.541716D-01 + 0.567953D+03 0.122425D+00 + 0.275423D+03 0.238835D+00 + 0.137190D+03 0.402752D+00 + 0.685848D+02 0.500000D+00 + 0.343610D+02 0.357895D+00 + 0.168661D+02 0.896611D-01 +K S + 0.790350D+03 -0.108282D-02 + 0.244538D+03 -0.107226D-01 + 0.953501D+02 -0.454301D-01 + 0.423148D+02 -0.928957D-01 + 0.966326D+01 0.312153D+00 + 0.494584D+01 0.500000D+00 + 0.252666D+01 0.299123D+00 +K S + 0.334224D+02 0.420555D-02 + 0.796628D+01 -0.128623D+00 + 0.339995D+01 -0.370353D+00 + 0.230738D+01 -0.684589D-01 + 0.118313D+01 0.500000D+00 +K S + 0.582638D+00 1.0000000 +K S + 0.257901D+00 1.0000000 +K S + 0.732000D-01 1.0000000 +K S + 0.446597D-01 1.0000000 +K S + 0.172812D-01 1.0000000 +K S + 0.620670D-02 1.0000000 +K P + 0.943498D+05 0.108888D-04 + 0.145154D+05 0.218532D-03 + 0.349105D+04 0.197269D-02 + 0.115239D+04 0.110974D-01 + 0.446460D+03 0.491421D-01 + 0.191875D+03 0.173982D+00 + 0.909163D+02 0.500000D+00 +K P + 0.443872D+02 1.0000000 +K P + 0.224116D+02 1.0000000 +K P + 0.116863D+02 1.0000000 +K P + 0.637926D+01 1.0000000 +K P + 0.348196D+01 1.0000000 +K P + 0.190230D+01 1.0000000 +K P + 0.945519D+00 1.0000000 +K P + 0.468266D+00 1.0000000 +K P + 0.224862D+00 1.0000000 +K P + 0.103516D+00 1.0000000 +K P + 0.325000D-01 1.0000000 +K P + 0.960090D-02 1.0000000 +K D + 0.383422D+02 0.248398D-01 + 0.112463D+02 0.154055D+00 + 0.419852D+01 0.500000D+00 +K D + 0.162153D+01 1.0000000 +K D + 0.633268D+00 1.0000000 +K D + 0.236198D+00 1.0000000 +K D + 0.856178D-01 1.0000000 +K D + 0.296926D-01 1.0000000 +K D + 0.962960D-02 1.0000000 +K F + 0.128000D+01 1.0000000 +K F + 0.320000D+00 1.0000000 +K F + 0.384040D-01 1.0000000 +K G + 0.480000D+00 1.0000000 +K G + 0.480040D-01 1.0000000 +end +basis "Ca_aug-pcSseg-4" SPHERICAL +Ca S + 0.151500D+08 0.142007D-05 + 0.232696D+07 0.106149D-04 + 0.544249D+06 0.537535D-04 + 0.158638D+06 0.218135D-03 + 0.533848D+05 0.762097D-03 + 0.198803D+05 0.239468D-02 + 0.797475D+04 0.694106D-02 + 0.338548D+04 0.187886D-01 + 0.150427D+04 0.473932D-01 + 0.693007D+03 0.109740D+00 + 0.331456D+03 0.222992D+00 + 0.161824D+03 0.391582D+00 + 0.795856D+02 0.500000D+00 + 0.394504D+02 0.367882D+00 + 0.192411D+02 0.957142D-01 +Ca S + 0.881936D+03 -0.109148D-02 + 0.273014D+03 -0.108354D-01 + 0.106283D+03 -0.463677D-01 + 0.471391D+02 -0.947467D-01 + 0.107909D+02 0.321659D+00 + 0.557686D+01 0.500000D+00 + 0.291114D+01 0.301945D+00 +Ca S + 0.367198D+02 0.515590D-02 + 0.929043D+01 -0.134031D+00 + 0.399823D+01 -0.421045D+00 + 0.266148D+01 -0.782585D-01 + 0.141715D+01 0.500000D+00 +Ca S + 0.719293D+00 1.0000000 +Ca S + 0.327323D+00 1.0000000 +Ca S + 0.895441D-01 1.0000000 +Ca S + 0.443989D-01 1.0000000 +Ca S + 0.200667D-01 1.0000000 +Ca S + 0.831760D-02 1.0000000 +Ca P + 0.108978D+06 0.109040D-04 + 0.167659D+05 0.218710D-03 + 0.403366D+04 0.197329D-02 + 0.133384D+04 0.110489D-01 + 0.518864D+03 0.486084D-01 + 0.224229D+03 0.171257D+00 + 0.106378D+03 0.500000D+00 +Ca P + 0.519202D+02 1.0000000 +Ca P + 0.262484D+02 1.0000000 +Ca P + 0.137695D+02 1.0000000 +Ca P + 0.766649D+01 1.0000000 +Ca P + 0.430974D+01 1.0000000 +Ca P + 0.241029D+01 1.0000000 +Ca P + 0.121644D+01 1.0000000 +Ca P + 0.609261D+00 1.0000000 +Ca P + 0.300562D+00 1.0000000 +Ca P + 0.142980D+00 1.0000000 +Ca P + 0.447000D-01 1.0000000 +Ca P + 0.131520D-01 1.0000000 +Ca D + 0.504049D+02 0.217062D-01 + 0.148347D+02 0.142375D+00 + 0.551603D+01 0.500000D+00 +Ca D + 0.214182D+01 1.0000000 +Ca D + 0.855031D+00 1.0000000 +Ca D + 0.328499D+00 1.0000000 +Ca D + 0.121643D+00 1.0000000 +Ca D + 0.423087D-01 1.0000000 +Ca D + 0.137580D-01 1.0000000 +Ca F + 0.160000D+01 1.0000000 +Ca F + 0.400000D+00 1.0000000 +Ca F + 0.526090D-01 1.0000000 +Ca G + 0.600000D+00 1.0000000 +Ca G + 0.657610D-01 1.0000000 +end +basis "Sc_aug-pcSseg-4" SPHERICAL +Sc S + 0.167006D+08 0.141669D-05 + 0.256190D+07 0.106004D-04 + 0.599004D+06 0.537303D-04 + 0.173986D+06 0.220079D-03 + 0.580917D+05 0.777577D-03 + 0.215315D+05 0.244588D-02 + 0.862839D+04 0.708304D-02 + 0.366473D+04 0.191158D-01 + 0.163403D+04 0.477106D-01 + 0.759131D+03 0.108690D+00 + 0.366812D+03 0.218895D+00 + 0.180101D+03 0.387143D+00 + 0.885318D+02 0.500000D+00 + 0.437774D+02 0.369069D+00 + 0.213401D+02 0.956216D-01 +Sc S + 0.981558D+03 -0.108899D-02 + 0.303724D+03 -0.108592D-01 + 0.118040D+03 -0.469341D-01 + 0.522923D+02 -0.961311D-01 + 0.119907D+02 0.329261D+00 + 0.622403D+01 0.500000D+00 + 0.329148D+01 0.296952D+00 +Sc S + 0.407422D+02 0.551069D-02 + 0.107570D+02 -0.122889D+00 + 0.478990D+01 -0.386766D+00 + 0.307266D+01 -0.133687D+00 + 0.166061D+01 0.500000D+00 +Sc S + 0.835484D+00 1.0000000 +Sc S + 0.381859D+00 1.0000000 +Sc S + 0.109541D+00 1.0000000 +Sc S + 0.528122D-01 1.0000000 +Sc S + 0.230634D-01 1.0000000 +Sc S + 0.926290D-02 1.0000000 +Sc P + 0.127281D+06 0.107380D-04 + 0.195817D+05 0.215254D-03 + 0.470644D+04 0.195052D-02 + 0.155089D+04 0.110171D-01 + 0.602197D+03 0.485270D-01 + 0.261388D+03 0.169436D+00 + 0.124414D+03 0.500000D+00 +Sc P + 0.608496D+02 1.0000000 +Sc P + 0.308203D+02 1.0000000 +Sc P + 0.161693D+02 1.0000000 +Sc P + 0.894018D+01 1.0000000 +Sc P + 0.497348D+01 1.0000000 +Sc P + 0.276195D+01 1.0000000 +Sc P + 0.140158D+01 1.0000000 +Sc P + 0.708609D+00 1.0000000 +Sc P + 0.353143D+00 1.0000000 +Sc P + 0.168490D+00 1.0000000 +Sc P + 0.520000D-01 1.0000000 +Sc P + 0.151150D-01 1.0000000 +Sc D + 0.231566D+03 0.196458D-02 + 0.717384D+02 0.159984D-01 + 0.283537D+02 0.802181D-01 + 0.124144D+02 0.263993D+00 + 0.652349D+01 0.500000D+00 +Sc D + 0.339016D+01 1.0000000 +Sc D + 0.172386D+01 1.0000000 +Sc D + 0.857445D+00 1.0000000 +Sc D + 0.411953D+00 1.0000000 +Sc D + 0.193304D+00 1.0000000 +Sc D + 0.866076D-01 1.0000000 +Sc D + 0.356795D-01 1.0000000 +Sc D + 0.135800D-01 1.0000000 +Sc F + 0.108910D+02 1.0000000 +Sc F + 0.340300D+01 1.0000000 +Sc F + 0.126100D+01 1.0000000 +Sc F + 0.525000D+00 1.0000000 +Sc F + 0.219000D+00 1.0000000 +Sc F + 0.604620D-01 1.0000000 +Sc G + 0.588200D+01 1.0000000 +Sc G + 0.147100D+01 1.0000000 +Sc G + 0.368000D+00 1.0000000 +Sc G + 0.755770D-01 1.0000000 +Sc H + 0.317700D+01 1.0000000 +Sc H + 0.706000D+00 1.0000000 +Sc H + 0.906930D-01 1.0000000 +Sc I + 0.160900D+01 1.0000000 +Sc I + 0.105810D+00 1.0000000 +end +basis "Ti_aug-pcSseg-4" SPHERICAL +Ti S + 0.181999D+08 0.142996D-05 + 0.278324D+07 0.107776D-04 + 0.647687D+06 0.548899D-04 + 0.187849D+06 0.224710D-03 + 0.626946D+05 0.796067D-03 + 0.231232D+05 0.253153D-02 + 0.921601D+04 0.735214D-02 + 0.391816D+04 0.196277D-01 + 0.176009D+04 0.482548D-01 + 0.824313D+03 0.108972D+00 + 0.401107D+03 0.217817D+00 + 0.197987D+03 0.385376D+00 + 0.974838D+02 0.500000D+00 + 0.482278D+02 0.369220D+00 + 0.235485D+02 0.956354D-01 +Ti S + 0.107766D+04 -0.110696D-02 + 0.333832D+03 -0.110202D-01 + 0.129798D+03 -0.477285D-01 + 0.575883D+02 -0.972968D-01 + 0.132809D+02 0.335157D+00 + 0.692466D+01 0.500000D+00 + 0.370277D+01 0.294605D+00 +Ti S + 0.452667D+02 0.558261D-02 + 0.123300D+02 -0.109349D+00 + 0.563287D+01 -0.356392D+00 + 0.343530D+01 -0.169327D+00 + 0.191435D+01 0.500000D+00 +Ti S + 0.947138D+00 1.0000000 +Ti S + 0.433475D+00 1.0000000 +Ti S + 0.129277D+00 1.0000000 +Ti S + 0.610662D-01 1.0000000 +Ti S + 0.259817D-01 1.0000000 +Ti S + 0.101870D-01 1.0000000 +Ti P + 0.146463D+06 0.105908D-04 + 0.225327D+05 0.212274D-03 + 0.541919D+04 0.192088D-02 + 0.178765D+04 0.108368D-01 + 0.694907D+03 0.477261D-01 + 0.302326D+03 0.166683D+00 + 0.143696D+03 0.500000D+00 +Ti P + 0.702072D+02 1.0000000 +Ti P + 0.355656D+02 1.0000000 +Ti P + 0.186593D+02 1.0000000 +Ti P + 0.102967D+02 1.0000000 +Ti P + 0.572576D+01 1.0000000 +Ti P + 0.318326D+01 1.0000000 +Ti P + 0.163028D+01 1.0000000 +Ti P + 0.827529D+00 1.0000000 +Ti P + 0.412150D+00 1.0000000 +Ti P + 0.196303D+00 1.0000000 +Ti P + 0.610000D-01 1.0000000 +Ti P + 0.178460D-01 1.0000000 +Ti D + 0.278054D+03 0.168760D-02 + 0.858579D+02 0.142003D-01 + 0.335116D+02 0.747091D-01 + 0.145222D+02 0.256858D+00 + 0.749333D+01 0.500000D+00 +Ti D + 0.392810D+01 1.0000000 +Ti D + 0.201175D+01 1.0000000 +Ti D + 0.101011D+01 1.0000000 +Ti D + 0.497405D+00 1.0000000 +Ti D + 0.238465D+00 1.0000000 +Ti D + 0.109524D+00 1.0000000 +Ti D + 0.467927D-01 1.0000000 +Ti D + 0.184180D-01 1.0000000 +Ti F + 0.119800D+02 1.0000000 +Ti F + 0.374400D+01 1.0000000 +Ti F + 0.138700D+01 1.0000000 +Ti F + 0.578000D+00 1.0000000 +Ti F + 0.241000D+00 1.0000000 +Ti F + 0.713850D-01 1.0000000 +Ti G + 0.647100D+01 1.0000000 +Ti G + 0.161800D+01 1.0000000 +Ti G + 0.404000D+00 1.0000000 +Ti G + 0.892310D-01 1.0000000 +Ti H + 0.349400D+01 1.0000000 +Ti H + 0.776000D+00 1.0000000 +Ti H + 0.107080D+00 1.0000000 +Ti I + 0.177000D+01 1.0000000 +Ti I + 0.124920D+00 1.0000000 +end +basis "V_aug-pcSseg-4" SPHERICAL +V S + 0.195330D+08 0.147252D-05 + 0.298271D+07 0.111004D-04 + 0.693884D+06 0.566446D-04 + 0.200684D+06 0.233160D-03 + 0.667272D+05 0.829610D-03 + 0.245785D+05 0.263321D-02 + 0.980901D+04 0.762534D-02 + 0.417163D+04 0.203893D-01 + 0.187352D+04 0.499487D-01 + 0.881120D+03 0.111250D+00 + 0.432226D+03 0.219290D+00 + 0.214989D+03 0.385894D+00 + 0.106374D+03 0.500000D+00 + 0.528236D+02 0.369188D+00 + 0.258819D+02 0.961083D-01 +V S + 0.118303D+04 -0.110773D-02 + 0.366454D+03 -0.110476D-01 + 0.142393D+03 -0.480853D-01 + 0.632000D+02 -0.977953D-01 + 0.146273D+02 0.339294D+00 + 0.761673D+01 0.500000D+00 + 0.407694D+01 0.283244D+00 +V S + 0.500596D+02 0.540830D-02 + 0.140934D+02 -0.919547D-01 + 0.659746D+01 -0.316376D+00 + 0.385407D+01 -0.188152D+00 + 0.213523D+01 0.500000D+00 +V S + 0.104459D+01 1.0000000 +V S + 0.479077D+00 1.0000000 +V S + 0.147609D+00 1.0000000 +V S + 0.678090D-01 1.0000000 +V S + 0.281996D-01 1.0000000 +V S + 0.108270D-01 1.0000000 +V P + 0.167958D+06 0.104415D-04 + 0.258397D+05 0.209934D-03 + 0.620235D+04 0.190539D-02 + 0.204668D+04 0.107240D-01 + 0.798076D+03 0.469417D-01 + 0.348725D+03 0.163701D+00 + 0.165506D+03 0.500000D+00 +V P + 0.807281D+02 1.0000000 +V P + 0.408634D+02 1.0000000 +V P + 0.214060D+02 1.0000000 +V P + 0.117421D+02 1.0000000 +V P + 0.648653D+01 1.0000000 +V P + 0.358655D+01 1.0000000 +V P + 0.184179D+01 1.0000000 +V P + 0.934960D+00 1.0000000 +V P + 0.465730D+00 1.0000000 +V P + 0.221427D+00 1.0000000 +V P + 0.690000D-01 1.0000000 +V P + 0.202400D-01 1.0000000 +V D + 0.338225D+03 0.134662D-02 + 0.103993D+03 0.117171D-01 + 0.401917D+02 0.643554D-01 + 0.173250D+02 0.229847D+00 + 0.868744D+01 0.500000D+00 +V D + 0.444239D+01 1.0000000 +V D + 0.227477D+01 1.0000000 +V D + 0.115226D+01 1.0000000 +V D + 0.573457D+00 1.0000000 +V D + 0.277016D+00 1.0000000 +V D + 0.128059D+00 1.0000000 +V D + 0.550464D-01 1.0000000 +V D + 0.217890D-01 1.0000000 +V F + 0.131780D+02 1.0000000 +V F + 0.411800D+01 1.0000000 +V F + 0.152500D+01 1.0000000 +V F + 0.636000D+00 1.0000000 +V F + 0.265000D+00 1.0000000 +V F + 0.809600D-01 1.0000000 +V G + 0.711800D+01 1.0000000 +V G + 0.177900D+01 1.0000000 +V G + 0.445000D+00 1.0000000 +V G + 0.101200D+00 1.0000000 +V H + 0.384400D+01 1.0000000 +V H + 0.854000D+00 1.0000000 +V H + 0.121440D+00 1.0000000 +V I + 0.194700D+01 1.0000000 +V I + 0.141680D+00 1.0000000 +end +basis "Cr_aug-pcSseg-4" SPHERICAL +Cr S + 0.206236D+08 0.154600D-05 + 0.313624D+07 0.117141D-04 + 0.726638D+06 0.600895D-04 + 0.209566D+06 0.248174D-03 + 0.694853D+05 0.885614D-03 + 0.256284D+05 0.278576D-02 + 0.103081D+05 0.795002D-02 + 0.441499D+04 0.211522D-01 + 0.198858D+04 0.517740D-01 + 0.935786D+03 0.115233D+00 + 0.459982D+03 0.224159D+00 + 0.230671D+03 0.387661D+00 + 0.115022D+03 0.500000D+00 + 0.573778D+02 0.368552D+00 + 0.281959D+02 0.954567D-01 +Cr S + 0.128632D+04 -0.111947D-02 + 0.398550D+03 -0.111657D-01 + 0.154905D+03 -0.485697D-01 + 0.689277D+02 -0.978841D-01 + 0.160651D+02 0.341402D+00 + 0.835185D+01 0.500000D+00 + 0.446486D+01 0.273420D+00 +Cr S + 0.556747D+02 0.506962D-02 + 0.158568D+02 -0.789947D-01 + 0.749825D+01 -0.293700D+00 + 0.416361D+01 -0.182544D+00 + 0.234756D+01 0.500000D+00 +Cr S + 0.113619D+01 1.0000000 +Cr S + 0.521675D+00 1.0000000 +Cr S + 0.164080D+00 1.0000000 +Cr S + 0.733956D-01 1.0000000 +Cr S + 0.300342D-01 1.0000000 +Cr S + 0.113610D-01 1.0000000 +Cr P + 0.190816D+06 0.102986D-04 + 0.293562D+05 0.206421D-03 + 0.707468D+04 0.185379D-02 + 0.234657D+04 0.103645D-01 + 0.915462D+03 0.456712D-01 + 0.399013D+03 0.161005D+00 + 0.188393D+03 0.500000D+00 +Cr P + 0.916708D+02 1.0000000 +Cr P + 0.464029D+02 1.0000000 +Cr P + 0.243439D+02 1.0000000 +Cr P + 0.133337D+02 1.0000000 +Cr P + 0.733538D+01 1.0000000 +Cr P + 0.403026D+01 1.0000000 +Cr P + 0.207431D+01 1.0000000 +Cr P + 0.105281D+01 1.0000000 +Cr P + 0.524008D+00 1.0000000 +Cr P + 0.248177D+00 1.0000000 +Cr P + 0.770000D-01 1.0000000 +Cr P + 0.224940D-01 1.0000000 +Cr D + 0.393410D+03 0.128780D-02 + 0.120696D+03 0.113677D-01 + 0.466890D+02 0.628706D-01 + 0.203464D+02 0.221981D+00 + 0.102746D+02 0.500000D+00 +Cr D + 0.523920D+01 1.0000000 +Cr D + 0.268413D+01 1.0000000 +Cr D + 0.136001D+01 1.0000000 +Cr D + 0.675123D+00 1.0000000 +Cr D + 0.324069D+00 1.0000000 +Cr D + 0.148403D+00 1.0000000 +Cr D + 0.627598D-01 1.0000000 +Cr D + 0.244710D-01 1.0000000 +Cr F + 0.144960D+02 1.0000000 +Cr F + 0.453000D+01 1.0000000 +Cr F + 0.167800D+01 1.0000000 +Cr F + 0.699000D+00 1.0000000 +Cr F + 0.291000D+00 1.0000000 +Cr F + 0.899780D-01 1.0000000 +Cr G + 0.782900D+01 1.0000000 +Cr G + 0.195700D+01 1.0000000 +Cr G + 0.489000D+00 1.0000000 +Cr G + 0.112470D+00 1.0000000 +Cr H + 0.422800D+01 1.0000000 +Cr H + 0.940000D+00 1.0000000 +Cr H + 0.134970D+00 1.0000000 +Cr I + 0.214200D+01 1.0000000 +Cr I + 0.157460D+00 1.0000000 +end +basis "Mn_aug-pcSseg-4" SPHERICAL +Mn S + 0.218551D+08 0.161039D-05 + 0.332755D+07 0.122165D-04 + 0.770232D+06 0.628693D-04 + 0.221423D+06 0.260478D-03 + 0.734963D+05 0.924940D-03 + 0.270853D+05 0.293447D-02 + 0.108058D+05 0.849381D-02 + 0.460572D+04 0.225097D-01 + 0.207949D+04 0.545396D-01 + 0.981521D+03 0.120947D+00 + 0.483473D+03 0.232824D+00 + 0.244176D+03 0.393827D+00 + 0.122987D+03 0.500000D+00 + 0.619365D+02 0.366226D+00 + 0.306628D+02 0.955302D-01 +Mn S + 0.140278D+04 -0.112236D-02 + 0.434324D+03 -0.112234D-01 + 0.168637D+03 -0.490816D-01 + 0.750128D+02 -0.987174D-01 + 0.176031D+02 0.342447D+00 + 0.917234D+01 0.500000D+00 + 0.490374D+01 0.270964D+00 +Mn S + 0.621694D+02 0.482574D-02 + 0.175914D+02 -0.717714D-01 + 0.842638D+01 -0.277072D+00 + 0.465430D+01 -0.165986D+00 + 0.252238D+01 0.500000D+00 +Mn S + 0.122288D+01 1.0000000 +Mn S + 0.561698D+00 1.0000000 +Mn S + 0.177699D+00 1.0000000 +Mn S + 0.778155D-01 1.0000000 +Mn S + 0.314490D-01 1.0000000 +Mn S + 0.117600D-01 1.0000000 +Mn P + 0.217528D+06 0.101407D-04 + 0.334658D+05 0.202318D-03 + 0.802645D+04 0.184221D-02 + 0.265752D+04 0.102761D-01 + 0.103910D+04 0.450413D-01 + 0.454743D+03 0.158603D+00 + 0.214347D+03 0.500000D+00 +Mn P + 0.104192D+03 1.0000000 +Mn P + 0.526768D+02 1.0000000 +Mn P + 0.275256D+02 1.0000000 +Mn P + 0.149408D+02 1.0000000 +Mn P + 0.816119D+01 1.0000000 +Mn P + 0.446716D+01 1.0000000 +Mn P + 0.230562D+01 1.0000000 +Mn P + 0.117092D+01 1.0000000 +Mn P + 0.582735D+00 1.0000000 +Mn P + 0.275327D+00 1.0000000 +Mn P + 0.860000D-01 1.0000000 +Mn P + 0.252830D-01 1.0000000 +Mn D + 0.453339D+03 0.118039D-02 + 0.139103D+03 0.105699D-01 + 0.537163D+02 0.592683D-01 + 0.234525D+02 0.212646D+00 + 0.117411D+02 0.500000D+00 +Mn D + 0.595754D+01 1.0000000 +Mn D + 0.305665D+01 1.0000000 +Mn D + 0.155261D+01 1.0000000 +Mn D + 0.771911D+00 1.0000000 +Mn D + 0.371073D+00 1.0000000 +Mn D + 0.170775D+00 1.0000000 +Mn D + 0.728537D-01 1.0000000 +Mn D + 0.286370D-01 1.0000000 +Mn F + 0.159450D+02 1.0000000 +Mn F + 0.498300D+01 1.0000000 +Mn F + 0.184600D+01 1.0000000 +Mn F + 0.769000D+00 1.0000000 +Mn F + 0.320000D+00 1.0000000 +Mn F + 0.101130D+00 1.0000000 +Mn G + 0.861200D+01 1.0000000 +Mn G + 0.215300D+01 1.0000000 +Mn G + 0.538000D+00 1.0000000 +Mn G + 0.126420D+00 1.0000000 +Mn H + 0.465100D+01 1.0000000 +Mn H + 0.103300D+01 1.0000000 +Mn H + 0.151700D+00 1.0000000 +Mn I + 0.235600D+01 1.0000000 +Mn I + 0.176980D+00 1.0000000 +end +basis "Fe_aug-pcSseg-4" SPHERICAL +Fe S + 0.233992D+08 0.166232D-05 + 0.355373D+07 0.126468D-04 + 0.820307D+06 0.652975D-04 + 0.235181D+06 0.272009D-03 + 0.776400D+05 0.974536D-03 + 0.284661D+05 0.310517D-02 + 0.113266D+05 0.900714D-02 + 0.480968D+04 0.240408D-01 + 0.216126D+04 0.583755D-01 + 0.101856D+04 0.128779D+00 + 0.501829D+03 0.245189D+00 + 0.255042D+03 0.403383D+00 + 0.129913D+03 0.500000D+00 + 0.661961D+02 0.361105D+00 + 0.330935D+02 0.943804D-01 +Fe S + 0.152201D+04 -0.112417D-02 + 0.471490D+03 -0.112424D-01 + 0.183093D+03 -0.493263D-01 + 0.814552D+02 -0.992869D-01 + 0.191613D+02 0.346127D+00 + 0.998979D+01 0.500000D+00 + 0.537512D+01 0.266271D+00 +Fe S + 0.679134D+02 0.503074D-02 + 0.196473D+02 -0.679474D-01 + 0.948147D+01 -0.278661D+00 + 0.515338D+01 -0.180558D+00 + 0.282078D+01 0.500000D+00 +Fe S + 0.136179D+01 1.0000000 +Fe S + 0.623958D+00 1.0000000 +Fe S + 0.187201D+00 1.0000000 +Fe S + 0.816578D-01 1.0000000 +Fe S + 0.332302D-01 1.0000000 +Fe S + 0.125050D-01 1.0000000 +Fe P + 0.246486D+06 0.100314D-04 + 0.379210D+05 0.201204D-03 + 0.911598D+04 0.182131D-02 + 0.301287D+04 0.102441D-01 + 0.117857D+04 0.446373D-01 + 0.518035D+03 0.156570D+00 + 0.244148D+03 0.500000D+00 +Fe P + 0.118529D+03 1.0000000 +Fe P + 0.597080D+02 1.0000000 +Fe P + 0.310580D+02 1.0000000 +Fe P + 0.167600D+02 1.0000000 +Fe P + 0.910587D+01 1.0000000 +Fe P + 0.496030D+01 1.0000000 +Fe P + 0.256351D+01 1.0000000 +Fe P + 0.130476D+01 1.0000000 +Fe P + 0.648966D+00 1.0000000 +Fe P + 0.306679D+00 1.0000000 +Fe P + 0.960000D-01 1.0000000 +Fe P + 0.282800D-01 1.0000000 +Fe D + 0.480236D+03 0.110142D-02 + 0.146513D+03 0.995469D-02 + 0.564042D+02 0.560717D-01 + 0.242904D+02 0.210193D+00 + 0.118147D+02 0.500000D+00 +Fe D + 0.595658D+01 1.0000000 +Fe D + 0.303263D+01 1.0000000 +Fe D + 0.152662D+01 1.0000000 +Fe D + 0.752154D+00 1.0000000 +Fe D + 0.357621D+00 1.0000000 +Fe D + 0.161635D+00 1.0000000 +Fe D + 0.672374D-01 1.0000000 +Fe D + 0.258210D-01 1.0000000 +Fe F + 0.175400D+02 1.0000000 +Fe F + 0.548100D+01 1.0000000 +Fe F + 0.203000D+01 1.0000000 +Fe F + 0.846000D+00 1.0000000 +Fe F + 0.352000D+00 1.0000000 +Fe F + 0.113120D+00 1.0000000 +Fe G + 0.947400D+01 1.0000000 +Fe G + 0.236800D+01 1.0000000 +Fe G + 0.592000D+00 1.0000000 +Fe G + 0.141400D+00 1.0000000 +Fe H + 0.511600D+01 1.0000000 +Fe H + 0.113700D+01 1.0000000 +Fe H + 0.169680D+00 1.0000000 +Fe I + 0.259200D+01 1.0000000 +Fe I + 0.197960D+00 1.0000000 +end +basis "Co_aug-pcSseg-4" SPHERICAL +Co S + 0.251211D+08 0.171697D-05 + 0.377952D+07 0.132356D-04 + 0.865431D+06 0.689397D-04 + 0.247201D+06 0.287666D-03 + 0.813732D+05 0.103751D-02 + 0.296036D+05 0.335599D-02 + 0.116713D+05 0.982195D-02 + 0.493729D+04 0.261159D-01 + 0.221998D+04 0.631586D-01 + 0.104370D+04 0.140063D+00 + 0.512823D+03 0.261983D+00 + 0.263775D+03 0.411271D+00 + 0.136715D+03 0.500000D+00 + 0.705134D+02 0.358004D+00 + 0.355777D+02 0.934916D-01 +Co S + 0.164899D+04 -0.111910D-02 + 0.510571D+03 -0.112266D-01 + 0.197952D+03 -0.495840D-01 + 0.880043D+02 -0.995176D-01 + 0.208595D+02 0.344846D+00 + 0.108866D+02 0.500000D+00 + 0.586010D+01 0.262796D+00 +Co S + 0.750713D+02 0.436761D-02 + 0.214170D+02 -0.591054D-01 + 0.102625D+02 -0.259919D+00 + 0.488023D+01 -0.208783D+00 + 0.322798D+01 0.500000D+00 +Co S + 0.149306D+01 1.0000000 +Co S + 0.682237D+00 1.0000000 +Co S + 0.196595D+00 1.0000000 +Co S + 0.848432D-01 1.0000000 +Co S + 0.346395D-01 1.0000000 +Co S + 0.130750D-01 1.0000000 +Co P + 0.272530D+06 0.104393D-04 + 0.419277D+05 0.205555D-03 + 0.101540D+05 0.182856D-02 + 0.338252D+04 0.101558D-01 + 0.133195D+04 0.438205D-01 + 0.587647D+03 0.154193D+00 + 0.276208D+03 0.500000D+00 +Co P + 0.133743D+03 1.0000000 +Co P + 0.671294D+02 1.0000000 +Co P + 0.348001D+02 1.0000000 +Co P + 0.186980D+02 1.0000000 +Co P + 0.101215D+02 1.0000000 +Co P + 0.549723D+01 1.0000000 +Co P + 0.284815D+01 1.0000000 +Co P + 0.145306D+01 1.0000000 +Co P + 0.722442D+00 1.0000000 +Co P + 0.340865D+00 1.0000000 +Co P + 0.105000D+00 1.0000000 +Co P + 0.304670D-01 1.0000000 +Co D + 0.568670D+03 0.102254D-02 + 0.173273D+03 0.944090D-02 + 0.665666D+02 0.540498D-01 + 0.290181D+02 0.199530D+00 + 0.142601D+02 0.500000D+00 +Co D + 0.712176D+01 1.0000000 +Co D + 0.361558D+01 1.0000000 +Co D + 0.181758D+01 1.0000000 +Co D + 0.893265D+00 1.0000000 +Co D + 0.423769D+00 1.0000000 +Co D + 0.191540D+00 1.0000000 +Co D + 0.797797D-01 1.0000000 +Co D + 0.306740D-01 1.0000000 +Co F + 0.192940D+02 1.0000000 +Co F + 0.602900D+01 1.0000000 +Co F + 0.223300D+01 1.0000000 +Co F + 0.930000D+00 1.0000000 +Co F + 0.388000D+00 1.0000000 +Co F + 0.121870D+00 1.0000000 +Co G + 0.104210D+02 1.0000000 +Co G + 0.260500D+01 1.0000000 +Co G + 0.651000D+00 1.0000000 +Co G + 0.152340D+00 1.0000000 +Co H + 0.562700D+01 1.0000000 +Co H + 0.125100D+01 1.0000000 +Co H + 0.182800D+00 1.0000000 +Co I + 0.285100D+01 1.0000000 +Co I + 0.213270D+00 1.0000000 +end +basis "Ni_aug-pcSseg-4" SPHERICAL +Ni S + 0.245831D+08 0.197099D-05 + 0.375343D+07 0.149281D-04 + 0.865151D+06 0.774076D-04 + 0.248261D+06 0.320924D-03 + 0.820116D+05 0.115342D-02 + 0.299551D+05 0.370275D-02 + 0.118688D+05 0.107726D-01 + 0.502888D+04 0.287170D-01 + 0.225578D+04 0.695666D-01 + 0.105949D+04 0.153229D+00 + 0.520482D+03 0.282869D+00 + 0.269840D+03 0.424855D+00 + 0.142318D+03 0.500000D+00 + 0.743862D+02 0.354238D+00 + 0.378022D+02 0.907127D-01 +Ni S + 0.176309D+04 -0.113777D-02 + 0.549104D+03 -0.112494D-01 + 0.213857D+03 -0.495536D-01 + 0.951019D+02 -0.100153D+00 + 0.225870D+02 0.345971D+00 + 0.118033D+02 0.500000D+00 + 0.636070D+01 0.259883D+00 +Ni S + 0.862842D+02 0.475265D-02 + 0.228306D+02 -0.688655D-01 + 0.116399D+02 -0.263846D+00 + 0.652946D+01 -0.188872D+00 + 0.335656D+01 0.500000D+00 +Ni S + 0.162558D+01 1.0000000 +Ni S + 0.743421D+00 1.0000000 +Ni S + 0.207765D+00 1.0000000 +Ni S + 0.887927D-01 1.0000000 +Ni S + 0.362232D-01 1.0000000 +Ni S + 0.136630D-01 1.0000000 +Ni P + 0.314959D+06 0.938653D-05 + 0.484552D+05 0.192333D-03 + 0.115224D+05 0.176404D-02 + 0.380748D+04 0.987811D-02 + 0.149357D+04 0.429598D-01 + 0.655900D+03 0.153270D+00 + 0.306834D+03 0.500000D+00 +Ni P + 0.148820D+03 1.0000000 +Ni P + 0.749393D+02 1.0000000 +Ni P + 0.389437D+02 1.0000000 +Ni P + 0.209159D+02 1.0000000 +Ni P + 0.112967D+02 1.0000000 +Ni P + 0.611288D+01 1.0000000 +Ni P + 0.317015D+01 1.0000000 +Ni P + 0.161632D+01 1.0000000 +Ni P + 0.801902D+00 1.0000000 +Ni P + 0.377203D+00 1.0000000 +Ni P + 0.115000D+00 1.0000000 +Ni P + 0.330460D-01 1.0000000 +Ni D + 0.625366D+03 0.102470D-02 + 0.190760D+03 0.947190D-02 + 0.734876D+02 0.540733D-01 + 0.322410D+02 0.198314D+00 + 0.159264D+02 0.500000D+00 +Ni D + 0.798375D+01 1.0000000 +Ni D + 0.406247D+01 1.0000000 +Ni D + 0.204210D+01 1.0000000 +Ni D + 0.100159D+01 1.0000000 +Ni D + 0.474014D+00 1.0000000 +Ni D + 0.213773D+00 1.0000000 +Ni D + 0.887148D-01 1.0000000 +Ni D + 0.339950D-01 1.0000000 +Ni F + 0.212230D+02 1.0000000 +Ni F + 0.663200D+01 1.0000000 +Ni F + 0.245600D+01 1.0000000 +Ni F + 0.102300D+01 1.0000000 +Ni F + 0.426000D+00 1.0000000 +Ni F + 0.132180D+00 1.0000000 +Ni G + 0.114630D+02 1.0000000 +Ni G + 0.286600D+01 1.0000000 +Ni G + 0.716000D+00 1.0000000 +Ni G + 0.165230D+00 1.0000000 +Ni H + 0.619000D+01 1.0000000 +Ni H + 0.137600D+01 1.0000000 +Ni H + 0.198270D+00 1.0000000 +Ni I + 0.313600D+01 1.0000000 +Ni I + 0.231320D+00 1.0000000 +end +basis "Cu_aug-pcSseg-4" SPHERICAL +Cu S + 0.254562D+08 0.213613D-05 + 0.384577D+07 0.163740D-04 + 0.884890D+06 0.847464D-04 + 0.253582D+06 0.352691D-03 + 0.835931D+05 0.126981D-02 + 0.304939D+05 0.408389D-02 + 0.120472D+05 0.119533D-01 + 0.507863D+04 0.320766D-01 + 0.226763D+04 0.776466D-01 + 0.106383D+04 0.169571D+00 + 0.522560D+03 0.307998D+00 + 0.273351D+03 0.439840D+00 + 0.146842D+03 0.500000D+00 + 0.778101D+02 0.348224D+00 + 0.398722D+02 0.867200D-01 +Cu S + 0.190564D+04 -0.112692D-02 + 0.591069D+03 -0.112829D-01 + 0.229446D+03 -0.499572D-01 + 0.102083D+03 -0.100230D+00 + 0.244278D+02 0.345366D+00 + 0.127803D+02 0.500000D+00 + 0.691268D+01 0.257903D+00 +Cu S + 0.925388D+02 0.498170D-02 + 0.249804D+02 -0.683807D-01 + 0.124763D+02 -0.285254D+00 + 0.671291D+01 -0.179800D+00 + 0.369483D+01 0.500000D+00 +Cu S + 0.178737D+01 1.0000000 +Cu S + 0.815385D+00 1.0000000 +Cu S + 0.221756D+00 1.0000000 +Cu S + 0.940230D-01 1.0000000 +Cu S + 0.381534D-01 1.0000000 +Cu S + 0.143200D-01 1.0000000 +Cu P + 0.347695D+06 0.950530D-05 + 0.534915D+05 0.190344D-03 + 0.128948D+05 0.171794D-02 + 0.427010D+04 0.964559D-02 + 0.167267D+04 0.421624D-01 + 0.732873D+03 0.151768D+00 + 0.341528D+03 0.500000D+00 +Cu P + 0.165370D+03 1.0000000 +Cu P + 0.831433D+02 1.0000000 +Cu P + 0.431427D+02 1.0000000 +Cu P + 0.231023D+02 1.0000000 +Cu P + 0.124447D+02 1.0000000 +Cu P + 0.671951D+01 1.0000000 +Cu P + 0.348619D+01 1.0000000 +Cu P + 0.177599D+01 1.0000000 +Cu P + 0.879244D+00 1.0000000 +Cu P + 0.412305D+00 1.0000000 +Cu P + 0.127000D+00 1.0000000 +Cu P + 0.368490D-01 1.0000000 +Cu D + 0.674028D+03 0.100004D-02 + 0.205216D+03 0.930665D-02 + 0.789856D+02 0.533306D-01 + 0.345263D+02 0.198655D+00 + 0.169446D+02 0.500000D+00 +Cu D + 0.851197D+01 1.0000000 +Cu D + 0.433776D+01 1.0000000 +Cu D + 0.218368D+01 1.0000000 +Cu D + 0.107211D+01 1.0000000 +Cu D + 0.507281D+00 1.0000000 +Cu D + 0.228332D+00 1.0000000 +Cu D + 0.943833D-01 1.0000000 +Cu D + 0.360350D-01 1.0000000 +Cu F + 0.233460D+02 1.0000000 +Cu F + 0.729500D+01 1.0000000 +Cu F + 0.270200D+01 1.0000000 +Cu F + 0.112600D+01 1.0000000 +Cu F + 0.469000D+00 1.0000000 +Cu F + 0.147400D+00 1.0000000 +Cu G + 0.126090D+02 1.0000000 +Cu G + 0.315200D+01 1.0000000 +Cu G + 0.788000D+00 1.0000000 +Cu G + 0.184250D+00 1.0000000 +Cu H + 0.680900D+01 1.0000000 +Cu H + 0.151300D+01 1.0000000 +Cu H + 0.221090D+00 1.0000000 +Cu I + 0.345000D+01 1.0000000 +Cu I + 0.257940D+00 1.0000000 +end +basis "Zn_aug-pcSseg-4" SPHERICAL +Zn S + 0.260828D+08 0.233758D-05 + 0.392470D+07 0.180510D-04 + 0.897266D+06 0.943983D-04 + 0.255384D+06 0.396049D-03 + 0.838902D+05 0.142674D-02 + 0.306086D+05 0.457581D-02 + 0.121040D+05 0.133717D-01 + 0.510094D+04 0.359654D-01 + 0.226617D+04 0.877261D-01 + 0.105878D+04 0.189729D+00 + 0.520334D+03 0.337688D+00 + 0.274054D+03 0.459671D+00 + 0.149722D+03 0.500000D+00 + 0.803481D+02 0.339442D+00 + 0.414227D+02 0.796813D-01 +Zn S + 0.206568D+04 -0.110261D-02 + 0.640891D+03 -0.110748D-01 + 0.248442D+03 -0.496625D-01 + 0.110021D+03 -0.101216D+00 + 0.262965D+02 0.346013D+00 + 0.137866D+02 0.500000D+00 + 0.747714D+01 0.256277D+00 +Zn S + 0.105989D+03 0.500471D-02 + 0.252003D+02 -0.923712D-01 + 0.126374D+02 -0.321293D+00 + 0.714630D+01 -0.128466D+00 + 0.393599D+01 0.500000D+00 +Zn S + 0.195706D+01 1.0000000 +Zn S + 0.890817D+00 1.0000000 +Zn S + 0.236413D+00 1.0000000 +Zn S + 0.996971D-01 1.0000000 +Zn S + 0.401425D-01 1.0000000 +Zn S + 0.149590D-01 1.0000000 +Zn P + 0.393224D+06 0.906483D-05 + 0.604959D+05 0.182016D-03 + 0.145727D+05 0.163879D-02 + 0.483096D+04 0.920001D-02 + 0.188493D+04 0.408985D-01 + 0.817968D+03 0.150683D+00 + 0.378352D+03 0.500000D+00 +Zn P + 0.183186D+03 1.0000000 +Zn P + 0.922218D+02 1.0000000 +Zn P + 0.479315D+02 1.0000000 +Zn P + 0.256675D+02 1.0000000 +Zn P + 0.138125D+02 1.0000000 +Zn P + 0.744289D+01 1.0000000 +Zn P + 0.386618D+01 1.0000000 +Zn P + 0.196624D+01 1.0000000 +Zn P + 0.969801D+00 1.0000000 +Zn P + 0.452301D+00 1.0000000 +Zn P + 0.139000D+00 1.0000000 +Zn P + 0.402440D-01 1.0000000 +Zn D + 0.710596D+03 0.100489D-02 + 0.216388D+03 0.932268D-02 + 0.834420D+02 0.531933D-01 + 0.363801D+02 0.200524D+00 + 0.177436D+02 0.500000D+00 +Zn D + 0.895287D+01 1.0000000 +Zn D + 0.457947D+01 1.0000000 +Zn D + 0.231467D+01 1.0000000 +Zn D + 0.114148D+01 1.0000000 +Zn D + 0.542812D+00 1.0000000 +Zn D + 0.245689D+00 1.0000000 +Zn D + 0.102138D+00 1.0000000 +Zn D + 0.392020D-01 1.0000000 +Zn F + 0.256800D+02 1.0000000 +Zn F + 0.802500D+01 1.0000000 +Zn F + 0.297200D+01 1.0000000 +Zn F + 0.123800D+01 1.0000000 +Zn F + 0.516000D+00 1.0000000 +Zn F + 0.160970D+00 1.0000000 +Zn G + 0.138700D+02 1.0000000 +Zn G + 0.346800D+01 1.0000000 +Zn G + 0.867000D+00 1.0000000 +Zn G + 0.201220D+00 1.0000000 +Zn H + 0.749000D+01 1.0000000 +Zn H + 0.166400D+01 1.0000000 +Zn H + 0.241460D+00 1.0000000 +Zn I + 0.379500D+01 1.0000000 +Zn I + 0.281710D+00 1.0000000 +end +basis "Ga_aug-pcSseg-4" SPHERICAL +Ga S + 0.316454D+08 0.192012D-05 + 0.476898D+07 0.146894D-04 + 0.110544D+07 0.750697D-04 + 0.318783D+06 0.310634D-03 + 0.105534D+06 0.111298D-02 + 0.386045D+05 0.357876D-02 + 0.152173D+05 0.105863D-01 + 0.636250D+04 0.289779D-01 + 0.279861D+04 0.725159D-01 + 0.128526D+04 0.164063D+00 + 0.619428D+03 0.304944D+00 + 0.319524D+03 0.441187D+00 + 0.170649D+03 0.500000D+00 + 0.906396D+02 0.351330D+00 + 0.466522D+02 0.914836D-01 +Ga S + 0.219255D+04 -0.111990D-02 + 0.680287D+03 -0.112270D-01 + 0.264005D+03 -0.500528D-01 + 0.117373D+03 -0.100756D+00 + 0.282286D+02 0.347097D+00 + 0.147736D+02 0.500000D+00 + 0.803099D+01 0.250864D+00 +Ga S + 0.108370D+03 0.524593D-02 + 0.293518D+02 -0.669699D-01 + 0.148911D+02 -0.292848D+00 + 0.794753D+01 -0.195660D+00 + 0.439441D+01 0.500000D+00 +Ga S + 0.214158D+01 1.0000000 +Ga S + 0.993990D+00 1.0000000 +Ga S + 0.297252D+00 1.0000000 +Ga S + 0.132411D+00 1.0000000 +Ga S + 0.551476D-01 1.0000000 +Ga S + 0.212020D-01 1.0000000 +Ga P + 0.414131D+06 0.928380D-05 + 0.637124D+05 0.185394D-03 + 0.155716D+05 0.162036D-02 + 0.519527D+04 0.902879D-02 + 0.203604D+04 0.398676D-01 + 0.884048D+03 0.148078D+00 + 0.406486D+03 0.500000D+00 +Ga P + 0.195069D+03 1.0000000 +Ga P + 0.973028D+02 1.0000000 +Ga P + 0.499982D+02 1.0000000 +Ga P + 0.264611D+02 1.0000000 +Ga P + 0.141223D+02 1.0000000 +Ga P + 0.754815D+01 1.0000000 +Ga P + 0.383231D+01 1.0000000 +Ga P + 0.190617D+01 1.0000000 +Ga P + 0.915088D+00 1.0000000 +Ga P + 0.382376D+00 1.0000000 +Ga P + 0.163052D+00 1.0000000 +Ga P + 0.671207D-01 1.0000000 +Ga P + 0.257405D-01 1.0000000 +Ga P + 0.916820D-02 1.0000000 +Ga D + 0.763505D+03 0.317407D-03 + 0.232292D+03 0.295694D-02 + 0.895005D+02 0.169557D-01 + 0.388819D+02 0.648522D-01 + 0.188641D+02 0.160929D+00 + 0.959165D+01 0.321013D+00 + 0.497432D+01 0.454513D+00 + 0.256034D+01 0.500000D+00 +Ga D + 0.129003D+01 1.0000000 +Ga D + 0.628041D+00 1.0000000 +Ga D + 0.291268D+00 1.0000000 +Ga D + 0.123759D+00 1.0000000 +Ga D + 0.560000D-01 1.0000000 +Ga D + 0.232370D-01 1.0000000 +Ga F + 0.525000D+01 1.0000000 +Ga F + 0.155000D+01 1.0000000 +Ga F + 0.450000D+00 1.0000000 +Ga F + 0.182000D+00 1.0000000 +Ga F + 0.366730D-01 1.0000000 +Ga G + 0.140000D+01 1.0000000 +Ga G + 0.350000D+00 1.0000000 +Ga G + 0.458410D-01 1.0000000 +Ga H + 0.520000D+00 1.0000000 +Ga H + 0.550090D-01 1.0000000 +end +basis "Ge_aug-pcSseg-4" SPHERICAL +Ge S + 0.388092D+08 0.154241D-05 + 0.578589D+07 0.120350D-04 + 0.131771D+07 0.631098D-04 + 0.374207D+06 0.265695D-03 + 0.122471D+06 0.964129D-03 + 0.444222D+05 0.312636D-02 + 0.174290D+05 0.926794D-02 + 0.728557D+04 0.252865D-01 + 0.321747D+04 0.629630D-01 + 0.148544D+04 0.142640D+00 + 0.718489D+03 0.270909D+00 + 0.366247D+03 0.419955D+00 + 0.190404D+03 0.500000D+00 + 0.987728D+02 0.354111D+00 + 0.500871D+02 0.902102D-01 +Ge S + 0.233713D+04 -0.112794D-02 + 0.725190D+03 -0.113075D-01 + 0.281451D+03 -0.504523D-01 + 0.125175D+03 -0.101319D+00 + 0.303532D+02 0.344505D+00 + 0.159781D+02 0.500000D+00 + 0.872620D+01 0.256462D+00 +Ge S + 0.119569D+03 0.532542D-02 + 0.307469D+02 -0.750446D-01 + 0.158637D+02 -0.304726D+00 + 0.861415D+01 -0.194957D+00 + 0.475753D+01 0.500000D+00 +Ge S + 0.235783D+01 1.0000000 +Ge S + 0.111463D+01 1.0000000 +Ge S + 0.365255D+00 1.0000000 +Ge S + 0.167765D+00 1.0000000 +Ge S + 0.706099D-01 1.0000000 +Ge S + 0.274110D-01 1.0000000 +Ge P + 0.465296D+06 0.887956D-05 + 0.715840D+05 0.179028D-03 + 0.171570D+05 0.163101D-02 + 0.565772D+04 0.922536D-02 + 0.221120D+04 0.405509D-01 + 0.964941D+03 0.148730D+00 + 0.446114D+03 0.500000D+00 +Ge P + 0.214851D+03 1.0000000 +Ge P + 0.107216D+03 1.0000000 +Ge P + 0.550585D+02 1.0000000 +Ge P + 0.291099D+02 1.0000000 +Ge P + 0.155343D+02 1.0000000 +Ge P + 0.831049D+01 1.0000000 +Ge P + 0.423935D+01 1.0000000 +Ge P + 0.212714D+01 1.0000000 +Ge P + 0.103296D+01 1.0000000 +Ge P + 0.435532D+00 1.0000000 +Ge P + 0.195151D+00 1.0000000 +Ge P + 0.847058D-01 1.0000000 +Ge P + 0.341510D-01 1.0000000 +Ge P + 0.127410D-01 1.0000000 +Ge D + 0.856149D+03 0.307904D-03 + 0.260629D+03 0.288782D-02 + 0.100470D+03 0.166866D-01 + 0.437719D+02 0.644032D-01 + 0.211956D+02 0.165378D+00 + 0.106872D+02 0.336843D+00 + 0.553545D+01 0.471604D+00 + 0.290662D+01 0.500000D+00 +Ge D + 0.153037D+01 1.0000000 +Ge D + 0.780763D+00 1.0000000 +Ge D + 0.376174D+00 1.0000000 +Ge D + 0.163099D+00 1.0000000 +Ge D + 0.730000D-01 1.0000000 +Ge D + 0.299890D-01 1.0000000 +Ge F + 0.578000D+01 1.0000000 +Ge F + 0.170000D+01 1.0000000 +Ge F + 0.500000D+00 1.0000000 +Ge F + 0.200000D+00 1.0000000 +Ge F + 0.509650D-01 1.0000000 +Ge G + 0.154000D+01 1.0000000 +Ge G + 0.380000D+00 1.0000000 +Ge G + 0.637070D-01 1.0000000 +Ge H + 0.520000D+00 1.0000000 +Ge H + 0.764480D-01 1.0000000 +end +basis "As_aug-pcSseg-4" SPHERICAL +As S + 0.469219D+08 0.127587D-05 + 0.682292D+07 0.102850D-04 + 0.153510D+07 0.544022D-04 + 0.433853D+06 0.229760D-03 + 0.141855D+06 0.832464D-03 + 0.515429D+05 0.268637D-02 + 0.203176D+05 0.790738D-02 + 0.851971D+04 0.216248D-01 + 0.375884D+04 0.543935D-01 + 0.173153D+04 0.124289D+00 + 0.836309D+03 0.242128D+00 + 0.419478D+03 0.401852D+00 + 0.212189D+03 0.500000D+00 + 0.107926D+03 0.357422D+00 + 0.542672D+02 0.921300D-01 +As S + 0.249767D+04 -0.112029D-02 + 0.774919D+03 -0.112546D-01 + 0.300496D+03 -0.504961D-01 + 0.133466D+03 -0.101710D+00 + 0.324750D+02 0.343968D+00 + 0.171411D+02 0.500000D+00 + 0.940869D+01 0.257021D+00 +As S + 0.129513D+03 0.537926D-02 + 0.326876D+02 -0.775984D-01 + 0.170064D+02 -0.311899D+00 + 0.900428D+01 -0.215177D+00 + 0.527318D+01 0.500000D+00 +As S + 0.259870D+01 1.0000000 +As S + 0.124318D+01 1.0000000 +As S + 0.442572D+00 1.0000000 +As S + 0.206836D+00 1.0000000 +As S + 0.870436D-01 1.0000000 +As S + 0.337870D-01 1.0000000 +As P + 0.484852D+06 0.979148D-05 + 0.745927D+05 0.191830D-03 + 0.181020D+05 0.170109D-02 + 0.602865D+04 0.947142D-02 + 0.237173D+04 0.412593D-01 + 0.104071D+04 0.149921D+00 + 0.483852D+03 0.500000D+00 +As P + 0.234381D+03 1.0000000 +As P + 0.117496D+03 1.0000000 +As P + 0.606182D+02 1.0000000 +As P + 0.321974D+02 1.0000000 +As P + 0.172557D+02 1.0000000 +As P + 0.927128D+01 1.0000000 +As P + 0.477124D+01 1.0000000 +As P + 0.242537D+01 1.0000000 +As P + 0.119538D+01 1.0000000 +As P + 0.520821D+00 1.0000000 +As P + 0.240103D+00 1.0000000 +As P + 0.106626D+00 1.0000000 +As P + 0.439919D-01 1.0000000 +As P + 0.167670D-01 1.0000000 +As D + 0.983751D+03 0.263634D-03 + 0.299429D+03 0.250117D-02 + 0.115685D+03 0.144733D-01 + 0.511069D+02 0.547815D-01 + 0.251916D+02 0.143214D+00 + 0.128124D+02 0.301903D+00 + 0.668680D+01 0.447799D+00 + 0.350312D+01 0.500000D+00 +As D + 0.183577D+01 1.0000000 +As D + 0.943021D+00 1.0000000 +As D + 0.465023D+00 1.0000000 +As D + 0.209562D+00 1.0000000 +As D + 0.800000D-01 1.0000000 +As D + 0.283740D-01 1.0000000 +As F + 0.636000D+01 1.0000000 +As F + 0.187000D+01 1.0000000 +As F + 0.550000D+00 1.0000000 +As F + 0.220000D+00 1.0000000 +As F + 0.670670D-01 1.0000000 +As G + 0.169000D+01 1.0000000 +As G + 0.420000D+00 1.0000000 +As G + 0.838340D-01 1.0000000 +As H + 0.630000D+00 1.0000000 +As H + 0.100600D+00 1.0000000 +end +basis "Se_aug-pcSseg-4" SPHERICAL +Se S + 0.559535D+08 0.108137D-05 + 0.809007D+07 0.876065D-05 + 0.181111D+07 0.467376D-04 + 0.509666D+06 0.198123D-03 + 0.166289D+06 0.718785D-03 + 0.604241D+05 0.231528D-02 + 0.238484D+05 0.680484D-02 + 0.100155D+05 0.186138D-01 + 0.441678D+04 0.472807D-01 + 0.202543D+04 0.109958D+00 + 0.969510D+03 0.222118D+00 + 0.477520D+03 0.386972D+00 + 0.236995D+03 0.500000D+00 + 0.118574D+03 0.369730D+00 + 0.587995D+02 0.970446D-01 +Se S + 0.264737D+04 -0.112741D-02 + 0.822704D+03 -0.112807D-01 + 0.319531D+03 -0.505509D-01 + 0.142040D+03 -0.101923D+00 + 0.346057D+02 0.345281D+00 + 0.182720D+02 0.500000D+00 + 0.100485D+02 0.254431D+00 +Se S + 0.138784D+03 0.566329D-02 + 0.348787D+02 -0.812108D-01 + 0.183058D+02 -0.321977D+00 + 0.100022D+02 -0.209335D+00 + 0.557380D+01 0.500000D+00 +Se S + 0.282809D+01 1.0000000 +Se S + 0.137460D+01 1.0000000 +Se S + 0.495293D+00 1.0000000 +Se S + 0.232686D+00 1.0000000 +Se S + 0.997971D-01 1.0000000 +Se S + 0.394210D-01 1.0000000 +Se P + 0.550772D+06 0.874722D-05 + 0.847341D+05 0.177951D-03 + 0.201723D+05 0.164021D-02 + 0.661139D+04 0.939475D-02 + 0.257312D+04 0.414465D-01 + 0.112542D+04 0.150512D+00 + 0.523997D+03 0.500000D+00 +Se P + 0.254276D+03 1.0000000 +Se P + 0.127494D+03 1.0000000 +Se P + 0.657652D+02 1.0000000 +Se P + 0.349218D+02 1.0000000 +Se P + 0.187272D+02 1.0000000 +Se P + 0.100754D+02 1.0000000 +Se P + 0.519478D+01 1.0000000 +Se P + 0.265895D+01 1.0000000 +Se P + 0.132577D+01 1.0000000 +Se P + 0.594357D+00 1.0000000 +Se P + 0.272349D+00 1.0000000 +Se P + 0.118634D+00 1.0000000 +Se P + 0.488788D-01 1.0000000 +Se P + 0.186060D-01 1.0000000 +Se D + 0.125937D+04 0.178081D-03 + 0.382105D+03 0.173899D-02 + 0.147908D+03 0.101666D-01 + 0.662864D+02 0.392009D-01 + 0.323310D+02 0.117485D+00 + 0.160332D+02 0.268100D+00 + 0.825397D+01 0.428886D+00 + 0.428866D+01 0.500000D+00 +Se D + 0.223787D+01 1.0000000 +Se D + 0.114268D+01 1.0000000 +Se D + 0.556991D+00 1.0000000 +Se D + 0.236885D+00 1.0000000 +Se D + 0.105000D+00 1.0000000 +Se D + 0.427520D-01 1.0000000 +Se F + 0.699000D+01 1.0000000 +Se F + 0.206000D+01 1.0000000 +Se F + 0.610000D+00 1.0000000 +Se F + 0.242000D+00 1.0000000 +Se F + 0.744220D-01 1.0000000 +Se G + 0.186000D+01 1.0000000 +Se G + 0.460000D+00 1.0000000 +Se G + 0.930280D-01 1.0000000 +Se H + 0.700000D+00 1.0000000 +Se H + 0.111630D+00 1.0000000 +end +basis "Br_aug-pcSseg-4" SPHERICAL +Br S + 0.658393D+08 0.927967D-06 + 0.962313D+07 0.742017D-05 + 0.216999D+07 0.392846D-04 + 0.612517D+06 0.166482D-03 + 0.199519D+06 0.607913D-03 + 0.720631D+05 0.198174D-02 + 0.282419D+05 0.586855D-02 + 0.118290D+05 0.160577D-01 + 0.520505D+04 0.412558D-01 + 0.237154D+04 0.978929D-01 + 0.112203D+04 0.205551D+00 + 0.541846D+03 0.374636D+00 + 0.264220D+03 0.500000D+00 + 0.130679D+03 0.382794D+00 + 0.642819D+02 0.105700D+00 +Br S + 0.282484D+04 -0.111188D-02 + 0.876822D+03 -0.111754D-01 + 0.340081D+03 -0.503751D-01 + 0.150980D+03 -0.101915D+00 + 0.367817D+02 0.346278D+00 + 0.193946D+02 0.500000D+00 + 0.106769D+02 0.248971D+00 +Br S + 0.148161D+03 0.588009D-02 + 0.373977D+02 -0.811189D-01 + 0.198192D+02 -0.327422D+00 + 0.107776D+02 -0.230358D+00 + 0.606872D+01 0.500000D+00 +Br S + 0.309692D+01 1.0000000 +Br S + 0.152188D+01 1.0000000 +Br S + 0.557607D+00 1.0000000 +Br S + 0.260920D+00 1.0000000 +Br S + 0.112730D+00 1.0000000 +Br S + 0.448310D-01 1.0000000 +Br P + 0.617079D+06 0.832058D-05 + 0.949352D+05 0.171720D-03 + 0.223726D+05 0.161070D-02 + 0.729075D+04 0.929823D-02 + 0.282887D+04 0.412415D-01 + 0.123449D+04 0.150522D+00 + 0.574539D+03 0.500000D+00 +Br P + 0.279150D+03 1.0000000 +Br P + 0.139903D+03 1.0000000 +Br P + 0.721594D+02 1.0000000 +Br P + 0.383335D+02 1.0000000 +Br P + 0.205809D+02 1.0000000 +Br P + 0.110945D+02 1.0000000 +Br P + 0.575624D+01 1.0000000 +Br P + 0.297676D+01 1.0000000 +Br P + 0.150348D+01 1.0000000 +Br P + 0.695787D+00 1.0000000 +Br P + 0.322044D+00 1.0000000 +Br P + 0.140545D+00 1.0000000 +Br P + 0.584663D-01 1.0000000 +Br P + 0.224540D-01 1.0000000 +Br D + 0.162644D+04 0.119006D-03 + 0.494279D+03 0.117327D-02 + 0.194131D+03 0.672909D-02 + 0.878924D+02 0.275555D-01 + 0.419365D+02 0.934644D-01 + 0.206639D+02 0.223053D+00 + 0.106583D+02 0.393324D+00 + 0.554013D+01 0.500000D+00 +Br D + 0.286779D+01 1.0000000 +Br D + 0.144095D+01 1.0000000 +Br D + 0.691570D+00 1.0000000 +Br D + 0.284902D+00 1.0000000 +Br D + 0.114000D+00 1.0000000 +Br D + 0.422360D-01 1.0000000 +Br F + 0.769000D+01 1.0000000 +Br F + 0.226000D+01 1.0000000 +Br F + 0.670000D+00 1.0000000 +Br F + 0.266000D+00 1.0000000 +Br F + 0.898150D-01 1.0000000 +Br G + 0.204000D+01 1.0000000 +Br G + 0.510000D+00 1.0000000 +Br G + 0.112270D+00 1.0000000 +Br H + 0.770000D+00 1.0000000 +Br H + 0.134720D+00 1.0000000 +end +basis "Kr_aug-pcSseg-4" SPHERICAL +Kr S + 0.764370D+08 0.817272D-06 + 0.112329D+08 0.648007D-05 + 0.255917D+07 0.336848D-04 + 0.731875D+06 0.140334D-03 + 0.240909D+06 0.506724D-03 + 0.877077D+05 0.163940D-02 + 0.344637D+05 0.488589D-02 + 0.143359D+05 0.136493D-01 + 0.623209D+04 0.358520D-01 + 0.280378D+04 0.872553D-01 + 0.130233D+04 0.191851D+00 + 0.615104D+03 0.363187D+00 + 0.295437D+03 0.500000D+00 + 0.144659D+03 0.400273D+00 + 0.704910D+02 0.117637D+00 +Kr S + 0.299899D+04 -0.110000D-02 + 0.930807D+03 -0.110735D-01 + 0.360873D+03 -0.500656D-01 + 0.160195D+03 -0.101455D+00 + 0.389514D+02 0.348374D+00 + 0.204455D+02 0.500000D+00 + 0.112393D+02 0.238711D+00 +Kr S + 0.156669D+03 0.607746D-02 + 0.402330D+02 -0.791627D-01 + 0.213697D+02 -0.334326D+00 + 0.114603D+02 -0.249353D+00 + 0.659435D+01 0.500000D+00 +Kr S + 0.338133D+01 1.0000000 +Kr S + 0.167882D+01 1.0000000 +Kr S + 0.631083D+00 1.0000000 +Kr S + 0.294516D+00 1.0000000 +Kr S + 0.127320D+00 1.0000000 +Kr S + 0.506610D-01 1.0000000 +Kr P + 0.635598D+06 0.927047D-05 + 0.977843D+05 0.181415D-03 + 0.235971D+05 0.161969D-02 + 0.780324D+04 0.914757D-02 + 0.304731D+04 0.406037D-01 + 0.132567D+04 0.150100D+00 + 0.614835D+03 0.500000D+00 +Kr P + 0.298796D+03 1.0000000 +Kr P + 0.149952D+03 1.0000000 +Kr P + 0.773960D+02 1.0000000 +Kr P + 0.411273D+02 1.0000000 +Kr P + 0.221087D+02 1.0000000 +Kr P + 0.119470D+02 1.0000000 +Kr P + 0.621719D+01 1.0000000 +Kr P + 0.324630D+01 1.0000000 +Kr P + 0.166278D+01 1.0000000 +Kr P + 0.795726D+00 1.0000000 +Kr P + 0.370989D+00 1.0000000 +Kr P + 0.162787D+00 1.0000000 +Kr P + 0.684341D-01 1.0000000 +Kr P + 0.265380D-01 1.0000000 +Kr D + 0.221686D+04 0.735907D-04 + 0.668448D+03 0.746721D-03 + 0.262509D+03 0.443947D-02 + 0.116571D+03 0.202279D-01 + 0.549002D+02 0.710909D-01 + 0.278316D+02 0.171662D+00 + 0.145849D+02 0.343399D+00 + 0.762886D+01 0.500000D+00 +Kr D + 0.391998D+01 1.0000000 +Kr D + 0.196199D+01 1.0000000 +Kr D + 0.951640D+00 1.0000000 +Kr D + 0.419903D+00 1.0000000 +Kr D + 0.218000D+00 1.0000000 +Kr D + 0.102530D+00 1.0000000 +Kr F + 0.846000D+01 1.0000000 +Kr F + 0.249000D+01 1.0000000 +Kr F + 0.730000D+00 1.0000000 +Kr F + 0.293000D+00 1.0000000 +Kr F + 0.106150D+00 1.0000000 +Kr G + 0.225000D+01 1.0000000 +Kr G + 0.560000D+00 1.0000000 +Kr G + 0.132690D+00 1.0000000 +Kr H + 0.840000D+00 1.0000000 +Kr H + 0.159230D+00 1.0000000 +end diff --git a/src/basis/libraries/cc-pvt+dz-dk b/src/basis/libraries/cc-pvt+dz-dk index ab766de031..40c5edd15d 100644 --- a/src/basis/libraries/cc-pvt+dz-dk +++ b/src/basis/libraries/cc-pvt+dz-dk @@ -1,247 +1,250 @@ -# cc-pV(T+d)Z EMSL Basis Set Exchange Library 3/19/10 12:41 PM +# cc-pV(T+d)Z-DK EMSL Basis Set Exchange Library 9/22/15 11:33 AM # Elements References # -------- ---------- -# Al - Ar: T.H. Dunning, Jr., K.A. Peterson and A.K. Wilson, J. Chem. Phys. 114, -# 9244 (2001) +# Al - Ar: D.E. Woon and T.H. Dunning, Jr., Gaussian basis sets for use in correlated molecular calculations. III. The atoms aluminum through argon, J. Chem. Phys. 98, 1358 (1993). +# Al - Ar: T.H. Dunning, Jr., K.A. Peterson and A.K. Wilson, Gaussian basis sets for use in correlated molecular calculations. X. The atoms aluminum through argon revisited, J. Chem. Phys. 114, 9244 (2001). +# H - Kr: W.A. de Jong, R.J. Harrison and D.A. Dixon, Parallel Douglas?Kroll energy and gradients in NWChem: Estimating scalar relativistic effects using Douglas?Kroll contracted basis sets, J. Chem. Phys. 114, 48 (2001). # + + basis "Al_cc-pV(T+d)Z-DK" SPHERICAL Al S - 205500.0000000 2.4860000E-04 -6.4900000E-05 1.5000000E-05 - 30780.0000000 9.1830000E-04 -2.4010000E-04 5.5400000E-05 - 7006.0000000 3.4388000E-03 -9.0000000E-04 2.0800000E-04 - 1985.0000000 1.2430900E-02 -3.2826000E-03 7.5790000E-04 - 649.1000000 4.1137200E-02 -1.1017000E-02 2.5517000E-03 - 235.0000000 1.1651980E-01 -3.2743000E-02 7.5909000E-03 - 91.6200000 2.6172170E-01 -8.0970200E-02 1.8979200E-02 - 37.6700000 3.9539850E-01 -1.5711160E-01 3.7377900E-02 - 15.9100000 2.8279770E-01 -1.6673950E-01 4.1502700E-02 - 5.8500000 4.4059500E-02 1.2999490E-01 -3.6245400E-02 - 2.5420000 -4.8440000E-03 5.6194100E-01 -1.7594550E-01 - 1.0570000 2.5850000E-03 4.3376330E-01 -2.7479580E-01 - 0.1455000 7.1320000E-04 -1.1100800E-02 6.5211090E-01 + 205500.0000000 2.4860000E-04 -6.4900000E-05 1.5000000E-05 + 30780.0000000 9.1830000E-04 -2.4010000E-04 5.5400000E-05 + 7006.0000000 3.4388000E-03 -9.0000000E-04 2.0800000E-04 + 1985.0000000 1.2430900E-02 -3.2826000E-03 7.5790000E-04 + 649.1000000 4.1137200E-02 -1.1017000E-02 2.5517000E-03 + 235.0000000 1.1651980E-01 -3.2743000E-02 7.5909000E-03 + 91.6200000 2.6172170E-01 -8.0970200E-02 1.8979200E-02 + 37.6700000 3.9539850E-01 -1.5711160E-01 3.7377900E-02 + 15.9100000 2.8279770E-01 -1.6673950E-01 4.1502700E-02 + 5.8500000 4.4059500E-02 1.2999490E-01 -3.6245400E-02 + 2.5420000 -4.8440000E-03 5.6194100E-01 -1.7594550E-01 + 1.0570000 2.5850000E-03 4.3376330E-01 -2.7479580E-01 + 0.1455000 7.1320000E-04 -1.1100800E-02 6.5211090E-01 Al S - 0.2931000 1.0000000E+00 + 0.2931000 1.0000000 Al S - 0.0565000 1.0000000E+00 + 0.0565000 1.0000000 Al P - 444.4000000 1.7470000E-03 -3.0760000E-04 - 105.1000000 1.3306100E-02 -2.4646000E-03 - 33.4700000 6.1662300E-02 -1.0937500E-02 - 12.3300000 1.8823500E-01 -3.6471100E-02 - 4.8690000 3.6042800E-01 -6.4039400E-02 - 1.9610000 4.0807220E-01 -9.7065200E-02 - 0.1888000 9.7994000E-03 5.0271040E-01 + 444.4000000 1.7470000E-03 -3.0760000E-04 + 105.1000000 1.3306100E-02 -2.4646000E-03 + 33.4700000 6.1662300E-02 -1.0937500E-02 + 12.3300000 1.8823500E-01 -3.6471100E-02 + 4.8690000 3.6042800E-01 -6.4039400E-02 + 1.9610000 4.0807220E-01 -9.7065200E-02 + 0.1888000 9.7994000E-03 5.0271040E-01 Al P - 0.7834000 1.0000000E+00 + 0.7834000 1.0000000 Al P - 0.0555700 1.0000000E+00 + 0.0555700 1.0000000 Al D - 1.5700000 1.0000000E+00 + 1.5700000 1.0000000 Al D - 0.3330000 1.0000000E+00 + 0.3330000 1.0000000 Al D - 0.1110000 1.0000000E+00 + 0.1110000 1.0000000 Al F - 0.2440000 1.0000000E+00 + 0.2440000 1.0000000 end basis "Si_cc-pV(T+d)Z-DK" SPHERICAL Si S - 254900.0000000 2.5290000E-04 -6.7600000E-05 1.7300000E-05 - 38190.0000000 9.0900000E-04 -2.4340000E-04 6.2400000E-05 - 8690.0000000 3.3025000E-03 -8.8630000E-04 2.2720000E-04 - 2462.0000000 1.1675900E-02 -3.1552000E-03 8.0850000E-04 - 804.8000000 3.8379500E-02 -1.0536300E-02 2.7076000E-03 - 291.3000000 1.0920470E-01 -3.1284800E-02 8.0506000E-03 - 113.6000000 2.4901270E-01 -7.8524500E-02 2.0426100E-02 - 46.7500000 3.8994730E-01 -1.5465060E-01 4.0872800E-02 - 19.8200000 2.9988300E-01 -1.7868180E-01 4.9430000E-02 - 7.7080000 5.5349800E-02 8.3419200E-02 -2.5995200E-02 - 3.3400000 -3.9710000E-03 5.4854150E-01 -1.9151910E-01 - 1.4020000 2.5494000E-03 4.7674480E-01 -3.1672530E-01 - 0.2070000 6.0010000E-04 -1.0321200E-02 6.8073320E-01 + 254900.0000000 2.5290000E-04 -6.7600000E-05 1.7300000E-05 + 38190.0000000 9.0900000E-04 -2.4340000E-04 6.2400000E-05 + 8690.0000000 3.3025000E-03 -8.8630000E-04 2.2720000E-04 + 2462.0000000 1.1675900E-02 -3.1552000E-03 8.0850000E-04 + 804.8000000 3.8379500E-02 -1.0536300E-02 2.7076000E-03 + 291.3000000 1.0920470E-01 -3.1284800E-02 8.0506000E-03 + 113.6000000 2.4901270E-01 -7.8524500E-02 2.0426100E-02 + 46.7500000 3.8994730E-01 -1.5465060E-01 4.0872800E-02 + 19.8200000 2.9988300E-01 -1.7868180E-01 4.9430000E-02 + 7.7080000 5.5349800E-02 8.3419200E-02 -2.5995200E-02 + 3.3400000 -3.9710000E-03 5.4854150E-01 -1.9151910E-01 + 1.4020000 2.5494000E-03 4.7674480E-01 -3.1672530E-01 + 0.2070000 6.0010000E-04 -1.0321200E-02 6.8073320E-01 Si S - 0.4387000 1.0000000E+00 + 0.4387000 1.0000000 Si S - 0.0794400 1.0000000E+00 + 0.0794400 1.0000000 Si P - 481.5000000 2.0745000E-03 -4.3810000E-04 - 113.9000000 1.5664400E-02 -3.4247000E-03 - 36.2300000 7.1951800E-02 -1.5402300E-02 - 13.3400000 2.1348970E-01 -4.8993100E-02 - 5.2520000 3.9027290E-01 -8.5419200E-02 - 2.1200000 3.9321550E-01 -1.1190970E-01 - 0.2528000 3.9858000E-03 5.5137070E-01 + 481.5000000 2.0745000E-03 -4.3810000E-04 + 113.9000000 1.5664400E-02 -3.4247000E-03 + 36.2300000 7.1951800E-02 -1.5402300E-02 + 13.3400000 2.1348970E-01 -4.8993100E-02 + 5.2520000 3.9027290E-01 -8.5419200E-02 + 2.1200000 3.9321550E-01 -1.1190970E-01 + 0.2528000 3.9858000E-03 5.5137070E-01 Si P - 0.8561000 1.0000000E+00 + 0.8561000 1.0000000 Si P - 0.0788900 1.0000000E+00 + 0.0788900 1.0000000 Si D - 2.3030000 1.0000000E+00 + 2.3030000 1.0000000 Si D - 0.4760000 1.0000000E+00 + 0.4760000 1.0000000 Si D - 0.1600000 1.0000000E+00 + 0.1600000 1.0000000 Si F - 0.3360000 1.0000000E+00 + 0.3360000 1.0000000 end basis "P_cc-pV(T+d)Z-DK" SPHERICAL P S - 312400.0000000 2.5710000E-04 -7.0200000E-05 -1.9300000E-05 - 46800.0000000 9.0200000E-04 -2.4650000E-04 -6.7700000E-05 - 10650.0000000 3.1853000E-03 -8.7320000E-04 -2.4010000E-04 - 3018.0000000 1.1005500E-02 -3.0327000E-03 -8.3340000E-04 - 986.8000000 3.5835900E-02 -1.0047300E-02 -2.7699000E-03 - 357.4000000 1.0218610E-01 -2.9743600E-02 -8.2076000E-03 - 139.6000000 2.3572070E-01 -7.5466600E-02 -2.1065200E-02 - 57.6300000 3.8152040E-01 -1.5046880E-01 -4.2631000E-02 - 24.6000000 3.1560270E-01 -1.8783910E-01 -5.5825000E-02 - 10.1200000 6.9962100E-02 4.0398700E-02 1.4028400E-02 - 4.2830000 -1.7854000E-03 5.3081690E-01 1.9811700E-01 - 1.8050000 2.1312000E-03 5.1516520E-01 3.5174650E-01 - 0.2782000 4.2550000E-04 -8.9109000E-03 -7.0084740E-01 + 312400.0000000 2.5710000E-04 -7.0200000E-05 -1.9300000E-05 + 46800.0000000 9.0200000E-04 -2.4650000E-04 -6.7700000E-05 + 10650.0000000 3.1853000E-03 -8.7320000E-04 -2.4010000E-04 + 3018.0000000 1.1005500E-02 -3.0327000E-03 -8.3340000E-04 + 986.8000000 3.5835900E-02 -1.0047300E-02 -2.7699000E-03 + 357.4000000 1.0218610E-01 -2.9743600E-02 -8.2076000E-03 + 139.6000000 2.3572070E-01 -7.5466600E-02 -2.1065200E-02 + 57.6300000 3.8152040E-01 -1.5046880E-01 -4.2631000E-02 + 24.6000000 3.1560270E-01 -1.8783910E-01 -5.5825000E-02 + 10.1200000 6.9962100E-02 4.0398700E-02 1.4028400E-02 + 4.2830000 -1.7854000E-03 5.3081690E-01 1.9811700E-01 + 1.8050000 2.1312000E-03 5.1516520E-01 3.5174650E-01 + 0.2782000 4.2550000E-04 -8.9109000E-03 -7.0084740E-01 P S - 0.6158000 1.0000000E+00 + 0.6158000 1.0000000 P S - 0.1055000 1.0000000E+00 + 0.1055000 1.0000000 P P - 504.9000000 2.5366000E-03 -6.0280000E-04 - 119.4000000 1.8942600E-02 -4.5552000E-03 - 37.9600000 8.5670600E-02 -2.0804700E-02 - 13.9500000 2.4511210E-01 -6.1863500E-02 - 5.4570000 4.2256980E-01 -1.0881450E-01 - 2.1770000 3.6777690E-01 -1.0521490E-01 - 0.2877000 -3.7587000E-03 5.7646540E-01 + 504.9000000 2.5366000E-03 -6.0280000E-04 + 119.4000000 1.8942600E-02 -4.5552000E-03 + 37.9600000 8.5670600E-02 -2.0804700E-02 + 13.9500000 2.4511210E-01 -6.1863500E-02 + 5.4570000 4.2256980E-01 -1.0881450E-01 + 2.1770000 3.6777690E-01 -1.0521490E-01 + 0.2877000 -3.7587000E-03 5.7646540E-01 P P - 0.8010000 1.0000000E+00 + 0.8010000 1.0000000 P P - 0.0971400 1.0000000E+00 + 0.0971400 1.0000000 P D - 3.1200000 1.0000000E+00 + 3.1200000 1.0000000 P D - 0.6480000 1.0000000E+00 + 0.6480000 1.0000000 P D - 0.2180000 1.0000000E+00 + 0.2180000 1.0000000 P F - 0.4520000 1.0000000E+00 + 0.4520000 1.0000000 end basis "S_cc-pV(T+d)Z-DK" SPHERICAL S S - 374100.0000000 2.6380000E-04 -7.3300000E-05 2.1300000E-05 - 56050.0000000 9.0620000E-04 -2.5210000E-04 7.3200000E-05 - 12760.0000000 3.1247000E-03 -8.7250000E-04 2.5350000E-04 - 3615.0000000 1.0560300E-02 -2.9604000E-03 8.5990000E-04 - 1183.0000000 3.4003500E-02 -9.7096000E-03 2.8283000E-03 - 428.8000000 9.6921900E-02 -2.8622900E-02 8.3497000E-03 - 167.8000000 2.2525820E-01 -7.3120400E-02 2.1563800E-02 - 69.4700000 3.7355120E-01 -1.4709610E-01 4.4071400E-02 - 29.8400000 3.2628780E-01 -1.9357290E-01 6.0740600E-02 - 12.7200000 8.3612900E-02 1.2826600E-02 -5.1710000E-03 - 5.2440000 4.4290000E-04 5.1947490E-01 -2.0668340E-01 - 2.2190000 1.6215000E-03 5.3755120E-01 -3.7965250E-01 - 0.3490000 2.9570000E-04 -8.8273000E-03 7.1393360E-01 + 374100.0000000 2.6380000E-04 -7.3300000E-05 2.1300000E-05 + 56050.0000000 9.0620000E-04 -2.5210000E-04 7.3200000E-05 + 12760.0000000 3.1247000E-03 -8.7250000E-04 2.5350000E-04 + 3615.0000000 1.0560300E-02 -2.9604000E-03 8.5990000E-04 + 1183.0000000 3.4003500E-02 -9.7096000E-03 2.8283000E-03 + 428.8000000 9.6921900E-02 -2.8622900E-02 8.3497000E-03 + 167.8000000 2.2525820E-01 -7.3120400E-02 2.1563800E-02 + 69.4700000 3.7355120E-01 -1.4709610E-01 4.4071400E-02 + 29.8400000 3.2628780E-01 -1.9357290E-01 6.0740600E-02 + 12.7200000 8.3612900E-02 1.2826600E-02 -5.1710000E-03 + 5.2440000 4.4290000E-04 5.1947490E-01 -2.0668340E-01 + 2.2190000 1.6215000E-03 5.3755120E-01 -3.7965250E-01 + 0.3490000 2.9570000E-04 -8.8273000E-03 7.1393360E-01 S S - 0.7767000 1.0000000E+00 + 0.7767000 1.0000000 S S - 0.1322000 1.0000000E+00 + 0.1322000 1.0000000 S P - 574.4000000 2.6583000E-03 -6.8040000E-04 - 135.8000000 1.9760100E-02 -5.0630000E-03 - 43.1900000 8.9384000E-02 -2.3488900E-02 - 15.8700000 2.5525380E-01 -6.8652600E-02 - 6.2080000 4.3372500E-01 -1.2376980E-01 - 2.4830000 3.5412240E-01 -9.6393200E-02 - 0.3229000 -5.0047000E-03 5.6883320E-01 + 574.4000000 2.6583000E-03 -6.8040000E-04 + 135.8000000 1.9760100E-02 -5.0630000E-03 + 43.1900000 8.9384000E-02 -2.3488900E-02 + 15.8700000 2.5525380E-01 -6.8652600E-02 + 6.2080000 4.3372500E-01 -1.2376980E-01 + 2.4830000 3.5412240E-01 -9.6393200E-02 + 0.3229000 -5.0047000E-03 5.6883320E-01 S P - 0.8688000 1.0000000E+00 + 0.8688000 1.0000000 S P - 0.1098000 1.0000000E+00 + 0.1098000 1.0000000 S D - 3.7560000 1.0000000E+00 + 3.7560000 1.0000000 S D - 0.8120000 1.0000000E+00 + 0.8120000 1.0000000 S D - 0.2730000 1.0000000E+00 + 0.2730000 1.0000000 S F - 0.5570000 1.0000000E+00 + 0.5570000 1.0000000 end basis "Cl_cc-pV(T+d)Z-DK" SPHERICAL Cl S - 456100.0000000 2.6450000E-04 -7.4700000E-05 2.2600000E-05 - 68330.0000000 8.9050000E-04 -2.5150000E-04 7.6100000E-05 - 15550.0000000 2.9934000E-03 -8.4920000E-04 2.5720000E-04 - 4405.0000000 9.8871000E-03 -2.8128000E-03 8.5150000E-04 - 1439.0000000 3.1560600E-02 -9.1519000E-03 2.7786000E-03 - 520.4000000 9.0371100E-02 -2.6990300E-02 8.2052000E-03 - 203.1000000 2.1344060E-01 -6.9933000E-02 2.1493300E-02 - 83.9600000 3.6467720E-01 -1.4269060E-01 4.4527600E-02 - 36.2000000 3.3773870E-01 -1.9788530E-01 6.4668000E-02 - 15.8300000 1.0068100E-01 -1.4328300E-02 4.1911000E-03 - 6.3340000 3.0732000E-03 5.0365070E-01 -2.0927520E-01 - 2.6940000 1.0373000E-03 5.5842340E-01 -4.0332470E-01 - 0.4313000 1.5200000E-04 -8.0500000E-03 7.2560820E-01 + 456100.0000000 2.6450000E-04 -7.4700000E-05 2.2600000E-05 + 68330.0000000 8.9050000E-04 -2.5150000E-04 7.6100000E-05 + 15550.0000000 2.9934000E-03 -8.4920000E-04 2.5720000E-04 + 4405.0000000 9.8871000E-03 -2.8128000E-03 8.5150000E-04 + 1439.0000000 3.1560600E-02 -9.1519000E-03 2.7786000E-03 + 520.4000000 9.0371100E-02 -2.6990300E-02 8.2052000E-03 + 203.1000000 2.1344060E-01 -6.9933000E-02 2.1493300E-02 + 83.9600000 3.6467720E-01 -1.4269060E-01 4.4527600E-02 + 36.2000000 3.3773870E-01 -1.9788530E-01 6.4668000E-02 + 15.8300000 1.0068100E-01 -1.4328300E-02 4.1911000E-03 + 6.3340000 3.0732000E-03 5.0365070E-01 -2.0927520E-01 + 2.6940000 1.0373000E-03 5.5842340E-01 -4.0332470E-01 + 0.4313000 1.5200000E-04 -8.0500000E-03 7.2560820E-01 Cl S - 0.9768000 1.0000000E+00 + 0.9768000 1.0000000 Cl S - 0.1625000 1.0000000E+00 + 0.1625000 1.0000000 Cl P - 663.3000000 2.6741000E-03 -7.2530000E-04 - 156.8000000 1.9771500E-02 -5.3474000E-03 - 49.9800000 8.9499100E-02 -2.4976100E-02 - 18.4200000 2.5675020E-01 -7.3000500E-02 - 7.2400000 4.3663740E-01 -1.3389230E-01 - 2.9220000 3.4932060E-01 -9.4033400E-02 - 0.3818000 -4.5545000E-03 5.6404640E-01 + 663.3000000 2.6741000E-03 -7.2530000E-04 + 156.8000000 1.9771500E-02 -5.3474000E-03 + 49.9800000 8.9499100E-02 -2.4976100E-02 + 18.4200000 2.5675020E-01 -7.3000500E-02 + 7.2400000 4.3663740E-01 -1.3389230E-01 + 2.9220000 3.4932060E-01 -9.4033400E-02 + 0.3818000 -4.5545000E-03 5.6404640E-01 Cl P - 1.0220000 1.0000000E+00 + 1.0220000 1.0000000 Cl P - 0.1301000 1.0000000E+00 + 0.1301000 1.0000000 Cl D - 4.6100000 1.0000000E+00 + 4.6100000 1.0000000 Cl D - 1.0110000 1.0000000E+00 + 1.0110000 1.0000000 Cl D - 0.3390000 1.0000000E+00 + 0.3390000 1.0000000 Cl F - 0.7060000 1.0000000E+00 + 0.7060000 1.0000000 end basis "Ar_cc-pV(T+d)Z-DK" SPHERICAL Ar S - 545000.0000000 2.6760000E-04 -7.6600000E-05 2.3900000E-05 - 81640.0000000 8.8510000E-04 -2.5340000E-04 7.9200000E-05 - 18580.0000000 2.9115000E-03 -8.3750000E-04 2.6200000E-04 - 5261.0000000 9.4107000E-03 -2.7127000E-03 8.4830000E-04 - 1717.0000000 2.9725200E-02 -8.7370000E-03 2.7402000E-03 - 619.9000000 8.5218900E-02 -2.5721500E-02 8.0774000E-03 - 241.6000000 2.0354650E-01 -6.7261300E-02 2.1351400E-02 - 99.7900000 3.5626370E-01 -1.3893100E-01 4.4765300E-02 - 43.1500000 3.4610000E-01 -2.0033270E-01 6.7561300E-02 - 19.1400000 1.1641620E-01 -3.5387600E-02 1.1987600E-02 - 7.4880000 5.5038000E-03 4.8964280E-01 -2.1091740E-01 - 3.2050000 4.7260000E-04 5.7320400E-01 -4.2215210E-01 - 0.5204000 2.7000000E-05 -7.0177000E-03 7.3373620E-01 + 545000.0000000 2.6760000E-04 -7.6600000E-05 2.3900000E-05 + 81640.0000000 8.8510000E-04 -2.5340000E-04 7.9200000E-05 + 18580.0000000 2.9115000E-03 -8.3750000E-04 2.6200000E-04 + 5261.0000000 9.4107000E-03 -2.7127000E-03 8.4830000E-04 + 1717.0000000 2.9725200E-02 -8.7370000E-03 2.7402000E-03 + 619.9000000 8.5218900E-02 -2.5721500E-02 8.0774000E-03 + 241.6000000 2.0354650E-01 -6.7261300E-02 2.1351400E-02 + 99.7900000 3.5626370E-01 -1.3893100E-01 4.4765300E-02 + 43.1500000 3.4610000E-01 -2.0033270E-01 6.7561300E-02 + 19.1400000 1.1641620E-01 -3.5387600E-02 1.1987600E-02 + 7.4880000 5.5038000E-03 4.8964280E-01 -2.1091740E-01 + 3.2050000 4.7260000E-04 5.7320400E-01 -4.2215210E-01 + 0.5204000 2.7000000E-05 -7.0177000E-03 7.3373620E-01 Ar S - 1.1960000 1.0000000E+00 + 1.1960000 1.0000000 Ar S - 0.1954000 1.0000000E+00 + 0.1954000 1.0000000 Ar P - 761.8000000 2.6746000E-03 -7.5300000E-04 - 180.2000000 1.9656300E-02 -5.5091000E-03 - 57.5000000 8.9226800E-02 -2.5891900E-02 - 21.2400000 2.5725320E-01 -7.5958700E-02 - 8.3880000 4.3839400E-01 -1.4098260E-01 - 3.4160000 3.4635530E-01 -9.2333800E-02 - 0.4523000 -5.2053000E-03 5.6175010E-01 + 761.8000000 2.6746000E-03 -7.5300000E-04 + 180.2000000 1.9656300E-02 -5.5091000E-03 + 57.5000000 8.9226800E-02 -2.5891900E-02 + 21.2400000 2.5725320E-01 -7.5958700E-02 + 8.3880000 4.3839400E-01 -1.4098260E-01 + 3.4160000 3.4635530E-01 -9.2333800E-02 + 0.4523000 -5.2053000E-03 5.6175010E-01 Ar P - 1.2060000 1.0000000E+00 + 1.2060000 1.0000000 Ar P - 0.1545000 1.0000000E+00 + 0.1545000 1.0000000 Ar D - 5.5510000 1.0000000E+00 + 5.5510000 1.0000000 Ar D - 1.2350000 1.0000000E+00 + 1.2350000 1.0000000 Ar D - 0.4120000 1.0000000E+00 + 0.4120000 1.0000000 Ar F - 0.8900000 1.0000000E+00 + 0.8900000 1.0000000 end diff --git a/src/basis/libraries/pcsseg-0 b/src/basis/libraries/pcsseg-0 new file mode 100644 index 0000000000..25f0c43f6e --- /dev/null +++ b/src/basis/libraries/pcsseg-0 @@ -0,0 +1,1000 @@ +# pcSseg-0 EMSL Basis Set Exchange Library 9/22/15 11:32 AM +# Elements References +# -------- ---------- +# H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr: Frank Jensen, Segmented Contracted Basis Sets Optimized for Nuclear Magnetic Shielding, J. Chem. Theory Comp. 11, 132 (2015). +# + + + +basis "H_pcSseg-0" SPHERICAL +H S + 0.434473D+01 0.934643D-01 + 0.660487D+00 0.500000D+00 +H S + 0.136687D+00 1.0000000 +end +basis "He_pcSseg-0" SPHERICAL +He S + 0.132101D+02 0.102774D+00 + 0.194346D+01 0.500000D+00 +He S + 0.354437D+00 1.0000000 +end +basis "Li_pcSseg-0" SPHERICAL +Li S + 0.105434D+03 0.229812D-01 + 0.159407D+02 0.154727D+00 + 0.349862D+01 0.500000D+00 + 0.865380D+00 0.611796D+00 +Li S + 0.860000D-01 1.0000000 +Li S + 0.396337D-01 1.0000000 +Li P + 0.226471D+01 0.672700D-01 + 0.348417D+00 0.500000D+00 +Li P + 0.624983D-01 1.0000000 +end +basis "Be_pcSseg-0" SPHERICAL +Be S + 0.196127D+03 0.219404D-01 + 0.296333D+02 0.149674D+00 + 0.655331D+01 0.500000D+00 + 0.166799D+01 0.616299D+00 +Be S + 0.156252D+00 1.0000000 +Be S + 0.560242D-01 1.0000000 +Be P + 0.375459D+01 0.652270D-01 + 0.577629D+00 0.500000D+00 +Be P + 0.102459D+00 1.0000000 +end +basis "B_pcSseg-0" SPHERICAL +B S + 0.319234D+03 0.212657D-01 + 0.482124D+02 0.146455D+00 + 0.107215D+02 0.500000D+00 + 0.278043D+01 0.624221D+00 +B S + 0.282375D+00 1.0000000 +B S + 0.950029D-01 1.0000000 +B P + 0.183820D+02 0.989755D-02 + 0.282800D+01 0.112945D+00 + 0.550779D+00 0.500000D+00 +B P + 0.122020D+00 1.0000000 +end +basis "C_pcSseg-0" SPHERICAL +C S + 0.471525D+03 0.208506D-01 + 0.711900D+02 0.144462D+00 + 0.158860D+02 0.500000D+00 + 0.416469D+01 0.628138D+00 +C S + 0.442581D+00 1.0000000 +C S + 0.142836D+00 1.0000000 +C P + 0.286787D+02 0.100084D-01 + 0.441211D+01 0.118222D+00 + 0.879860D+00 0.500000D+00 +C P + 0.192992D+00 1.0000000 +end +basis "N_pcSseg-0" SPHERICAL +N S + 0.653283D+03 0.205664D-01 + 0.986100D+02 0.143088D+00 + 0.220574D+02 0.500000D+00 + 0.582324D+01 0.630731D+00 +N S + 0.637084D+00 1.0000000 +N S + 0.199637D+00 1.0000000 +N P + 0.410948D+02 0.100876D-01 + 0.632227D+01 0.121807D+00 + 0.128076D+01 0.500000D+00 +N P + 0.278950D+00 1.0000000 +end +basis "O_pcSseg-0" SPHERICAL +O S + 0.864900D+03 0.203617D-01 + 0.130531D+03 0.142109D+00 + 0.292551D+02 0.500000D+00 + 0.776965D+01 0.633334D+00 +O S + 0.869788D+00 1.0000000 +O S + 0.269783D+00 1.0000000 +O P + 0.539859D+02 0.104916D-01 + 0.830553D+01 0.127839D+00 + 0.169516D+01 0.500000D+00 +O P + 0.357951D+00 1.0000000 +end +basis "F_pcSseg-0" SPHERICAL +F S + 0.110604D+04 0.202032D-01 + 0.166903D+03 0.141343D+00 + 0.374603D+02 0.500000D+00 + 0.998992D+01 0.635147D+00 +F S + 0.113792D+01 1.0000000 +F S + 0.349083D+00 1.0000000 +F P + 0.696176D+02 0.106441D-01 + 0.107104D+02 0.131030D+00 + 0.219852D+01 0.500000D+00 +F P + 0.457687D+00 1.0000000 +end +basis "Ne_pcSseg-0" SPHERICAL +Ne S + 0.137668D+04 0.200783D-01 + 0.207721D+03 0.140736D+00 + 0.466729D+02 0.500000D+00 + 0.124845D+02 0.636457D+00 +Ne S + 0.144043D+01 1.0000000 +Ne S + 0.436813D+00 1.0000000 +Ne P + 0.876051D+02 0.107063D-01 + 0.134777D+02 0.132961D+00 + 0.278027D+01 0.500000D+00 +Ne P + 0.574798D+00 1.0000000 +end +basis "Na_pcSseg-0" SPHERICAL +Na S + 0.409440D+04 0.595638D-02 + 0.616161D+03 0.444531D-01 + 0.139968D+03 0.197678D+00 + 0.389011D+02 0.500000D+00 + 0.120097D+02 0.436664D+00 +Na S + 0.172063D+01 0.500000D+00 + 0.546182D+00 0.340641D+00 +Na S + 0.618218D-01 1.0000000 +Na S + 0.264778D-01 1.0000000 +Na P + 0.246605D+03 0.325530D-02 + 0.379392D+02 0.512641D-01 + 0.845240D+01 0.279342D+00 + 0.233229D+01 0.586584D+00 + 0.610084D+00 0.500000D+00 +Na P + 0.950000D-01 1.0000000 +end +basis "Mg_pcSseg-0" SPHERICAL +Mg S + 0.493788D+04 0.588250D-02 + 0.743048D+03 0.439409D-01 + 0.168817D+03 0.196125D+00 + 0.469828D+02 0.500000D+00 + 0.145627D+02 0.442642D+00 +Mg S + 0.210737D+01 0.500000D+00 + 0.709072D+00 0.322304D+00 +Mg S + 0.101738D+00 1.0000000 +Mg S + 0.377840D-01 1.0000000 +Mg P + 0.322425D+03 0.300073D-02 + 0.496039D+02 0.482979D-01 + 0.111546D+02 0.271054D+00 + 0.313780D+01 0.593673D+00 + 0.862606D+00 0.500000D+00 +Mg P + 0.160000D+00 1.0000000 +end +basis "Al_pcSseg-0" SPHERICAL +Al S + 0.587363D+04 0.581392D-02 + 0.883803D+03 0.434650D-01 + 0.200827D+03 0.194652D+00 + 0.559656D+02 0.500000D+00 + 0.174067D+02 0.449368D+00 +Al S + 0.253373D+01 0.500000D+00 + 0.886708D+00 0.297740D+00 +Al S + 0.161363D+00 1.0000000 +Al S + 0.600272D-01 1.0000000 +Al P + 0.515200D+03 0.163625D-02 + 0.792615D+02 0.277875D-01 + 0.182117D+02 0.170789D+00 + 0.536427D+01 0.445826D+00 + 0.163197D+01 0.500000D+00 +Al P + 0.401700D+00 1.0000000 +Al P + 0.887817D-01 1.0000000 +end +basis "Si_pcSseg-0" SPHERICAL +Si S + 0.688979D+04 0.575602D-02 + 0.103666D+04 0.430617D-01 + 0.235585D+03 0.193412D+00 + 0.657179D+02 0.500000D+00 + 0.205024D+02 0.454845D+00 +Si S + 0.299923D+01 0.500000D+00 + 0.107285D+01 0.274560D+00 +Si S + 0.226894D+00 1.0000000 +Si S + 0.835919D-01 1.0000000 +Si P + 0.618870D+03 0.161974D-02 + 0.952108D+02 0.277243D-01 + 0.219365D+02 0.172434D+00 + 0.649738D+01 0.454958D+00 + 0.200767D+01 0.500000D+00 +Si P + 0.481100D+00 1.0000000 +Si P + 0.120218D+00 1.0000000 +end +basis "P_pcSseg-0" SPHERICAL +P S + 0.798861D+04 0.570562D-02 + 0.120192D+04 0.427118D-01 + 0.273161D+03 0.192333D+00 + 0.762657D+02 0.500000D+00 + 0.238570D+02 0.459677D+00 +P S + 0.350611D+01 0.500000D+00 + 0.126861D+01 0.253994D+00 +P S + 0.300248D+00 1.0000000 +P S + 0.109045D+00 1.0000000 +P P + 0.734958D+03 0.159537D-02 + 0.113070D+03 0.275037D-01 + 0.261165D+02 0.173028D+00 + 0.777601D+01 0.461830D+00 + 0.243759D+01 0.500000D+00 +P P + 0.576178D+00 1.0000000 +P P + 0.152688D+00 1.0000000 +end +basis "S_pcSseg-0" SPHERICAL +S S + 0.917104D+04 0.566118D-02 + 0.137977D+04 0.424022D-01 + 0.313601D+03 0.191374D+00 + 0.876232D+02 0.500000D+00 + 0.274763D+02 0.464087D+00 +S S + 0.405605D+01 0.500000D+00 + 0.147491D+01 0.236690D+00 +S S + 0.383989D+00 1.0000000 +S S + 0.138619D+00 1.0000000 +S P + 0.863401D+03 0.156686D-02 + 0.132831D+03 0.271886D-01 + 0.307489D+02 0.172897D+00 + 0.919940D+01 0.466899D+00 + 0.292129D+01 0.500000D+00 +S P + 0.690074D+00 1.0000000 +S P + 0.180666D+00 1.0000000 +end +basis "Cl_pcSseg-0" SPHERICAL +Cl S + 0.104359D+05 0.562223D-02 + 0.157002D+04 0.421306D-01 + 0.356863D+03 0.190529D+00 + 0.997786D+02 0.500000D+00 + 0.313557D+02 0.468034D+00 +Cl S + 0.464874D+01 0.500000D+00 + 0.169061D+01 0.222192D+00 +Cl S + 0.476585D+00 1.0000000 +Cl S + 0.170974D+00 1.0000000 +Cl P + 0.100918D+04 0.151895D-02 + 0.155259D+03 0.265288D-01 + 0.360186D+02 0.170633D+00 + 0.108279D+02 0.467436D+00 + 0.348178D+01 0.500000D+00 +Cl P + 0.839567D+00 1.0000000 +Cl P + 0.218893D+00 1.0000000 +end +basis "Ar_pcSseg-0" SPHERICAL +Ar S + 0.117834D+05 0.558772D-02 + 0.177268D+04 0.418897D-01 + 0.402948D+03 0.189778D+00 + 0.112731D+03 0.500000D+00 + 0.354943D+02 0.471571D+00 +Ar S + 0.528426D+01 0.500000D+00 + 0.191521D+01 0.210055D+00 +Ar S + 0.577940D+00 1.0000000 +Ar S + 0.205615D+00 1.0000000 +Ar P + 0.116712D+04 0.147588D-02 + 0.179557D+03 0.259243D-01 + 0.417321D+02 0.168466D+00 + 0.125983D+02 0.467589D+00 + 0.409545D+01 0.500000D+00 +Ar P + 0.100960D+01 1.0000000 +Ar P + 0.263557D+00 1.0000000 +end +basis "K_pcSseg-0" SPHERICAL +K S + 0.130832D+05 0.559126D-02 + 0.196823D+04 0.419170D-01 + 0.447410D+03 0.189941D+00 + 0.125228D+03 0.500000D+00 + 0.395119D+02 0.467990D+00 +K S + 0.597289D+01 0.500000D+00 + 0.217856D+01 0.200243D+00 +K S + 0.666023D+00 0.500000D+00 + 0.245475D+00 0.238315D+00 +K S + 0.460449D-01 1.0000000 +K S + 0.227000D-01 1.0000000 +K P + 0.136382D+04 0.137277D-02 + 0.209819D+03 0.242911D-01 + 0.488776D+02 0.160133D+00 + 0.148326D+02 0.454837D+00 + 0.488009D+01 0.500000D+00 +K P + 0.126924D+01 1.0000000 +K P + 0.360129D+00 1.0000000 +K P + 0.667000D-01 1.0000000 +K D + 0.721100D+00 0.199630D+00 + 0.930355D-01 0.500000D+00 +end +basis "Ca_pcSseg-0" SPHERICAL +Ca S + 0.145898D+05 0.555866D-02 + 0.219481D+04 0.416898D-01 + 0.498932D+03 0.189225D+00 + 0.139721D+03 0.500000D+00 + 0.441702D+02 0.471399D+00 +Ca S + 0.669644D+01 0.500000D+00 + 0.244545D+01 0.191210D+00 +Ca S + 0.787315D+00 0.500000D+00 + 0.305710D+00 0.221423D+00 +Ca S + 0.626162D-01 1.0000000 +Ca S + 0.260257D-01 1.0000000 +Ca P + 0.157338D+04 0.129339D-02 + 0.242059D+03 0.230273D-01 + 0.564923D+02 0.153653D+00 + 0.172175D+02 0.444895D+00 + 0.572107D+01 0.500000D+00 +Ca P + 0.154742D+01 1.0000000 +Ca P + 0.464800D+00 1.0000000 +Ca P + 0.871000D-01 1.0000000 +Ca D + 0.109380D+01 0.214014D+00 + 0.157593D+00 0.500000D+00 +end +basis "Sc_pcSseg-0" SPHERICAL +Sc S + 0.161703D+05 0.553253D-02 + 0.243251D+04 0.415073D-01 + 0.552984D+03 0.188653D+00 + 0.154925D+03 0.500000D+00 + 0.490566D+02 0.473952D+00 +Sc S + 0.747390D+01 0.500000D+00 + 0.271954D+01 0.183683D+00 +Sc S + 0.918042D+00 0.500000D+00 + 0.358009D+00 0.224323D+00 +Sc S + 0.735052D-01 1.0000000 +Sc S + 0.298439D-01 1.0000000 +Sc P + 0.178225D+04 0.125351D-02 + 0.274192D+03 0.224141D-01 + 0.640751D+02 0.150830D+00 + 0.195919D+02 0.441753D+00 + 0.655649D+01 0.500000D+00 +Sc P + 0.180814D+01 1.0000000 +Sc P + 0.548025D+00 1.0000000 +Sc P + 0.103000D+00 1.0000000 +Sc D + 0.103128D+02 0.716089D-01 + 0.258932D+01 0.290372D+00 + 0.727604D+00 0.500000D+00 +Sc D + 0.177804D+00 1.0000000 +end +basis "Ti_pcSseg-0" SPHERICAL +Ti S + 0.178293D+05 0.550959D-02 + 0.268202D+04 0.413470D-01 + 0.609722D+03 0.188150D+00 + 0.170888D+03 0.500000D+00 + 0.541927D+02 0.476130D+00 +Ti S + 0.829865D+01 0.500000D+00 + 0.300772D+01 0.177523D+00 +Ti S + 0.105621D+01 0.500000D+00 + 0.413871D+00 0.231514D+00 +Ti S + 0.835851D-01 1.0000000 +Ti S + 0.335901D-01 1.0000000 +Ti P + 0.200124D+04 0.122296D-02 + 0.307883D+03 0.219483D-01 + 0.720268D+02 0.148763D+00 + 0.220847D+02 0.439779D+00 + 0.743460D+01 0.500000D+00 +Ti P + 0.208126D+01 1.0000000 +Ti P + 0.632641D+00 1.0000000 +Ti P + 0.118900D+00 1.0000000 +Ti D + 0.128531D+02 0.694569D-01 + 0.328824D+01 0.288291D+00 + 0.952819D+00 0.500000D+00 +Ti D + 0.242696D+00 1.0000000 +end +basis "V_pcSseg-0" SPHERICAL +V S + 0.195680D+05 0.548910D-02 + 0.294351D+04 0.412037D-01 + 0.669186D+03 0.187701D+00 + 0.187620D+03 0.500000D+00 + 0.595805D+02 0.478032D+00 +V S + 0.917059D+01 0.500000D+00 + 0.331072D+01 0.172487D+00 +V S + 0.120220D+01 0.500000D+00 + 0.471780D+00 0.239678D+00 +V S + 0.936120D-01 1.0000000 +V S + 0.371979D-01 1.0000000 +V P + 0.223049D+04 0.119905D-02 + 0.343152D+03 0.215872D-01 + 0.803523D+02 0.147229D+00 + 0.246975D+02 0.438615D+00 + 0.835585D+01 0.500000D+00 +V P + 0.236697D+01 1.0000000 +V P + 0.719084D+00 1.0000000 +V P + 0.135000D+00 1.0000000 +V D + 0.151030D+02 0.694154D-01 + 0.390778D+01 0.289985D+00 + 0.114551D+01 0.500000D+00 +V D + 0.294800D+00 1.0000000 +end +basis "Cr_pcSseg-0" SPHERICAL +Cr S + 0.213874D+05 0.547037D-02 + 0.321715D+04 0.410728D-01 + 0.731410D+03 0.187291D+00 + 0.205130D+03 0.500000D+00 + 0.652228D+02 0.479734D+00 +Cr S + 0.100889D+02 0.500000D+00 + 0.362919D+01 0.168315D+00 +Cr S + 0.135617D+01 0.500000D+00 + 0.532493D+00 0.247894D+00 +Cr S + 0.103951D+00 1.0000000 +Cr S + 0.407599D-01 1.0000000 +Cr P + 0.247081D+04 0.117919D-02 + 0.380124D+03 0.212885D-01 + 0.890823D+02 0.145992D+00 + 0.274402D+02 0.437835D+00 + 0.932386D+01 0.500000D+00 +Cr P + 0.266732D+01 1.0000000 +Cr P + 0.808955D+00 1.0000000 +Cr P + 0.151700D+00 1.0000000 +Cr D + 0.173580D+02 0.698037D-01 + 0.453001D+01 0.292400D+00 + 0.133679D+01 0.500000D+00 +Cr D + 0.345047D+00 1.0000000 +end +basis "Mn_pcSseg-0" SPHERICAL +Mn S + 0.232850D+05 0.545382D-02 + 0.350252D+04 0.409570D-01 + 0.796308D+03 0.186928D+00 + 0.223398D+03 0.500000D+00 + 0.711145D+02 0.481208D+00 +Mn S + 0.110538D+02 0.500000D+00 + 0.396362D+01 0.164826D+00 +Mn S + 0.151764D+01 0.500000D+00 + 0.595318D+00 0.256193D+00 +Mn S + 0.113896D+00 1.0000000 +Mn S + 0.440964D-01 1.0000000 +Mn P + 0.272192D+04 0.116281D-02 + 0.418758D+03 0.210443D-01 + 0.982054D+02 0.145026D+00 + 0.303087D+02 0.437429D+00 + 0.103372D+02 0.500000D+00 +Mn P + 0.298139D+01 1.0000000 +Mn P + 0.901581D+00 1.0000000 +Mn P + 0.168900D+00 1.0000000 +Mn D + 0.198001D+02 0.697849D-01 + 0.520597D+01 0.293780D+00 + 0.154630D+01 0.500000D+00 +Mn D + 0.401104D+00 1.0000000 +end +basis "Fe_pcSseg-0" SPHERICAL +Fe S + 0.252592D+05 0.543915D-02 + 0.379944D+04 0.408544D-01 + 0.863830D+03 0.186607D+00 + 0.242405D+03 0.500000D+00 + 0.772487D+02 0.482436D+00 +Fe S + 0.120647D+02 0.500000D+00 + 0.431466D+01 0.161822D+00 +Fe S + 0.168790D+01 0.500000D+00 + 0.660377D+00 0.262366D+00 +Fe S + 0.118358D+00 1.0000000 +Fe S + 0.442398D-01 1.0000000 +Fe P + 0.298552D+04 0.114765D-02 + 0.459311D+03 0.208166D-01 + 0.107785D+03 0.144104D+00 + 0.333249D+02 0.436929D+00 + 0.114052D+02 0.500000D+00 +Fe P + 0.331456D+01 1.0000000 +Fe P + 0.100096D+01 1.0000000 +Fe P + 0.187700D+00 1.0000000 +Fe D + 0.217274D+02 0.723073D-01 + 0.573550D+01 0.300682D+00 + 0.169638D+01 0.500000D+00 +Fe D + 0.430782D+00 1.0000000 +end +basis "Co_pcSseg-0" SPHERICAL +Co S + 0.273163D+05 0.542515D-02 + 0.410882D+04 0.407564D-01 + 0.934187D+03 0.186299D+00 + 0.262215D+03 0.500000D+00 + 0.836474D+02 0.483646D+00 +Co S + 0.131203D+02 0.500000D+00 + 0.468159D+01 0.159204D+00 +Co S + 0.186501D+01 0.500000D+00 + 0.730926D+00 0.268070D+00 +Co S + 0.125623D+00 1.0000000 +Co S + 0.461192D-01 1.0000000 +Co P + 0.326177D+04 0.113340D-02 + 0.501811D+03 0.206005D-01 + 0.117827D+03 0.143204D+00 + 0.364895D+02 0.436335D+00 + 0.125273D+02 0.500000D+00 +Co P + 0.366666D+01 1.0000000 +Co P + 0.110756D+01 1.0000000 +Co P + 0.207100D+00 1.0000000 +Co D + 0.243491D+02 0.724862D-01 + 0.646822D+01 0.301955D+00 + 0.192279D+01 0.500000D+00 +Co D + 0.490008D+00 1.0000000 +end +basis "Ni_pcSseg-0" SPHERICAL +Ni S + 0.294529D+05 0.541233D-02 + 0.443014D+04 0.406668D-01 + 0.100725D+04 0.186019D+00 + 0.282786D+03 0.500000D+00 + 0.902951D+02 0.484704D+00 +Ni S + 0.142222D+02 0.500000D+00 + 0.506450D+01 0.156965D+00 +Ni S + 0.205052D+01 0.500000D+00 + 0.802228D+00 0.273801D+00 +Ni S + 0.132493D+00 1.0000000 +Ni S + 0.476550D-01 1.0000000 +Ni P + 0.354836D+04 0.112176D-02 + 0.545902D+03 0.204266D-01 + 0.128246D+03 0.142525D+00 + 0.397750D+02 0.436092D+00 + 0.136926D+02 0.500000D+00 +Ni P + 0.403133D+01 1.0000000 +Ni P + 0.121570D+01 1.0000000 +Ni P + 0.227100D+00 1.0000000 +Ni D + 0.268768D+02 0.732312D-01 + 0.717113D+01 0.304455D+00 + 0.213436D+01 0.500000D+00 +Ni D + 0.541807D+00 1.0000000 +end +basis "Cu_pcSseg-0" SPHERICAL +Cu S + 0.316705D+05 0.540040D-02 + 0.476364D+04 0.405834D-01 + 0.108309D+04 0.185758D+00 + 0.304140D+03 0.500000D+00 + 0.971990D+02 0.485691D+00 +Cu S + 0.153696D+02 0.500000D+00 + 0.546337D+01 0.155012D+00 +Cu S + 0.224409D+01 0.500000D+00 + 0.876231D+00 0.279178D+00 +Cu S + 0.140181D+00 1.0000000 +Cu S + 0.495777D-01 1.0000000 +Cu P + 0.384647D+04 0.111143D-02 + 0.591765D+03 0.202722D-01 + 0.139086D+03 0.141931D+00 + 0.431954D+02 0.435928D+00 + 0.149065D+02 0.500000D+00 +Cu P + 0.441153D+01 1.0000000 +Cu P + 0.132795D+01 1.0000000 +Cu P + 0.247800D+00 1.0000000 +Cu D + 0.295042D+02 0.739092D-01 + 0.790221D+01 0.306732D+00 + 0.235399D+01 0.500000D+00 +Cu D + 0.595459D+00 1.0000000 +end +basis "Zn_pcSseg-0" SPHERICAL +Zn S + 0.339706D+05 0.538892D-02 + 0.510950D+04 0.405035D-01 + 0.116172D+04 0.185510D+00 + 0.326277D+03 0.500000D+00 + 0.104357D+03 0.486606D+00 +Zn S + 0.165630D+02 0.500000D+00 + 0.587874D+01 0.153303D+00 +Zn S + 0.244516D+01 0.500000D+00 + 0.952195D+00 0.284479D+00 +Zn S + 0.147778D+00 1.0000000 +Zn S + 0.515787D-01 1.0000000 +Zn P + 0.415548D+04 0.110259D-02 + 0.639305D+03 0.201415D-01 + 0.150323D+03 0.141454D+00 + 0.467434D+02 0.435922D+00 + 0.161665D+02 0.500000D+00 +Zn P + 0.480586D+01 1.0000000 +Zn P + 0.144330D+01 1.0000000 +Zn P + 0.269000D+00 1.0000000 +Zn D + 0.323067D+02 0.743046D-01 + 0.868314D+01 0.308350D+00 + 0.259028D+01 0.500000D+00 +Zn D + 0.654279D+00 1.0000000 +end +basis "Ga_pcSseg-0" SPHERICAL +Ga S + 0.363773D+05 0.537573D-02 + 0.547153D+04 0.404098D-01 + 0.124408D+04 0.185205D+00 + 0.349489D+03 0.500000D+00 + 0.111879D+03 0.488164D+00 +Ga S + 0.177903D+02 0.500000D+00 + 0.629476D+01 0.151586D+00 +Ga S + 0.265497D+01 0.500000D+00 + 0.106231D+01 0.285338D+00 +Ga S + 0.191646D+00 1.0000000 +Ga S + 0.708267D-01 1.0000000 +Ga P + 0.480937D+04 0.118001D-02 + 0.739903D+03 0.217295D-01 + 0.174261D+03 0.155608D+00 + 0.544216D+02 0.500000D+00 + 0.190063D+02 0.631905D+00 +Ga P + 0.600554D+01 1.0000000 +Ga P + 0.201356D+01 1.0000000 +Ga P + 0.469000D+00 1.0000000 +Ga P + 0.952768D-01 1.0000000 +Ga D + 0.378061D+02 0.688101D-01 + 0.102778D+02 0.296053D+00 + 0.314535D+01 0.500000D+00 + 0.844242D+00 0.410738D+00 +end +basis "Ge_pcSseg-0" SPHERICAL +Ge S + 0.388760D+05 0.536204D-02 + 0.584722D+04 0.403146D-01 + 0.132950D+04 0.184898D+00 + 0.373553D+03 0.500000D+00 + 0.119676D+03 0.489719D+00 +Ge S + 0.190606D+02 0.500000D+00 + 0.672259D+01 0.149933D+00 +Ge S + 0.287195D+01 0.500000D+00 + 0.117438D+01 0.281147D+00 +Ge S + 0.236642D+00 1.0000000 +Ge S + 0.899879D-01 1.0000000 +Ge P + 0.518056D+04 0.116891D-02 + 0.797009D+03 0.215572D-01 + 0.187777D+03 0.154885D+00 + 0.587052D+02 0.500000D+00 + 0.205479D+02 0.634305D+00 +Ge P + 0.652477D+01 1.0000000 +Ge P + 0.220664D+01 1.0000000 +Ge P + 0.511000D+00 1.0000000 +Ge P + 0.122501D+00 1.0000000 +Ge D + 0.432969D+02 0.649968D-01 + 0.118744D+02 0.287319D+00 + 0.370176D+01 0.500000D+00 + 0.103722D+01 0.400160D+00 +end +basis "As_pcSseg-0" SPHERICAL +As S + 0.414573D+05 0.534934D-02 + 0.623549D+04 0.402244D-01 + 0.141782D+04 0.184604D+00 + 0.398438D+03 0.500000D+00 + 0.127741D+03 0.491216D+00 +As S + 0.203742D+02 0.500000D+00 + 0.716240D+01 0.148407D+00 +As S + 0.309741D+01 0.500000D+00 + 0.128955D+01 0.273740D+00 +As S + 0.284271D+00 1.0000000 +As S + 0.109343D+00 1.0000000 +As P + 0.556818D+04 0.115805D-02 + 0.856643D+03 0.213881D-01 + 0.201893D+03 0.154166D+00 + 0.631826D+02 0.500000D+00 + 0.221628D+02 0.636958D+00 +As P + 0.707183D+01 1.0000000 +As P + 0.241602D+01 1.0000000 +As P + 0.557000D+00 1.0000000 +As P + 0.148522D+00 1.0000000 +As D + 0.489627D+02 0.619762D-01 + 0.135260D+02 0.280283D+00 + 0.427883D+01 0.500000D+00 + 0.123949D+01 0.391598D+00 +end +basis "Se_pcSseg-0" SPHERICAL +Se S + 0.441241D+05 0.533714D-02 + 0.663647D+04 0.401393D-01 + 0.150900D+04 0.184329D+00 + 0.424133D+03 0.500000D+00 + 0.136076D+03 0.492651D+00 +Se S + 0.217310D+02 0.500000D+00 + 0.761347D+01 0.146990D+00 +Se S + 0.333225D+01 0.500000D+00 + 0.140837D+01 0.264638D+00 +Se S + 0.336699D+00 1.0000000 +Se S + 0.129977D+00 1.0000000 +Se P + 0.596914D+04 0.114802D-02 + 0.918330D+03 0.212313D-01 + 0.216497D+03 0.153495D+00 + 0.678177D+02 0.500000D+00 + 0.238370D+02 0.639381D+00 +Se P + 0.763937D+01 1.0000000 +Se P + 0.263778D+01 1.0000000 +Se P + 0.608000D+00 1.0000000 +Se P + 0.166809D+00 1.0000000 +Se D + 0.548664D+02 0.594593D-01 + 0.152510D+02 0.274341D+00 + 0.488382D+01 0.500000D+00 + 0.145378D+01 0.384935D+00 +end +basis "Br_pcSseg-0" SPHERICAL +Br S + 0.468800D+05 0.532523D-02 + 0.705094D+04 0.400548D-01 + 0.160327D+04 0.184052D+00 + 0.450699D+03 0.500000D+00 + 0.144692D+03 0.494110D+00 +Br S + 0.231311D+02 0.500000D+00 + 0.807598D+01 0.145679D+00 +Br S + 0.357717D+01 0.500000D+00 + 0.152961D+01 0.254553D+00 +Br S + 0.392431D+00 1.0000000 +Br S + 0.152005D+00 1.0000000 +Br P + 0.638732D+04 0.113812D-02 + 0.982665D+03 0.210755D-01 + 0.231731D+03 0.152818D+00 + 0.726558D+02 0.500000D+00 + 0.255881D+02 0.642077D+00 +Br P + 0.823605D+01 1.0000000 +Br P + 0.287693D+01 1.0000000 +Br P + 0.662528D+00 1.0000000 +Br P + 0.187299D+00 1.0000000 +Br D + 0.609727D+02 0.573683D-01 + 0.170383D+02 0.269369D+00 + 0.551215D+01 0.500000D+00 + 0.167805D+01 0.379195D+00 +end +basis "Kr_pcSseg-0" SPHERICAL +Kr S + 0.497248D+05 0.531340D-02 + 0.747870D+04 0.399721D-01 + 0.170053D+04 0.183783D+00 + 0.478101D+03 0.500000D+00 + 0.153581D+03 0.495533D+00 +Kr S + 0.245749D+02 0.500000D+00 + 0.855004D+01 0.144476D+00 +Kr S + 0.383300D+01 0.500000D+00 + 0.165396D+01 0.244341D+00 +Kr S + 0.451718D+00 1.0000000 +Kr S + 0.175172D+00 1.0000000 +Kr P + 0.682266D+04 0.112843D-02 + 0.104964D+04 0.209225D-01 + 0.247593D+03 0.152145D+00 + 0.776977D+02 0.500000D+00 + 0.274168D+02 0.645004D+00 +Kr P + 0.886134D+01 1.0000000 +Kr P + 0.313353D+01 1.0000000 +Kr P + 0.722266D+00 1.0000000 +Kr P + 0.209422D+00 1.0000000 +Kr D + 0.672956D+02 0.555939D-01 + 0.188916D+02 0.265131D+00 + 0.616528D+01 0.500000D+00 + 0.191274D+01 0.374207D+00 +end diff --git a/src/basis/libraries/pcsseg-1 b/src/basis/libraries/pcsseg-1 new file mode 100644 index 0000000000..aadfd0e323 --- /dev/null +++ b/src/basis/libraries/pcsseg-1 @@ -0,0 +1,1334 @@ +# pcSseg-1 EMSL Basis Set Exchange Library 9/22/15 11:32 AM +# Elements References +# -------- ---------- +# H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr: Frank Jensen, Segmented Contracted Basis Sets Optimized for Nuclear Magnetic Shielding, J. Chem. Theory Comp. 11, 132 (2015). +# + + + +basis "H_pcSseg-1" SPHERICAL +H S + 0.122518D+02 0.233371D-01 + 0.186871D+01 0.159150D+00 + 0.418208D+00 0.500000D+00 +H S + 0.106100D+00 1.0000000 +H P + 0.900000D+01 0.203780D-01 + 0.100000D+01 0.500000D+00 +end +basis "He_pcSseg-1" SPHERICAL +He S + 0.368654D+02 0.273556D-01 + 0.558021D+01 0.174855D+00 + 0.119170D+01 0.500000D+00 +He S + 0.268925D+00 1.0000000 +He P + 0.130500D+02 0.276820D-01 + 0.145000D+01 0.500000D+00 +end +basis "Li_pcSseg-1" SPHERICAL +Li S + 0.266550D+03 0.692856D-02 + 0.401783D+02 0.510275D-01 + 0.911212D+01 0.213471D+00 + 0.245522D+01 0.500000D+00 + 0.694841D+00 0.458402D+00 +Li S + 0.770103D+00 -0.703100D-01 + 0.778623D-01 0.500000D+00 +Li S + 0.284580D-01 1.0000000 +Li P + 0.745603D+01 0.474045D-01 + 0.114709D+01 0.500000D+00 +Li P + 0.213473D+00 1.0000000 +Li P + 0.477472D-01 1.0000000 +end +basis "Be_pcSseg-1" SPHERICAL +Be S + 0.513214D+03 0.644549D-02 + 0.773054D+02 0.477643D-01 + 0.175526D+02 0.205052D+00 + 0.479646D+01 0.500000D+00 + 0.139666D+01 0.472486D+00 +Be S + 0.196613D+01 -0.693660D-01 + 0.176151D+00 0.500000D+00 +Be S + 0.577841D-01 1.0000000 +Be P + 0.116645D+02 0.457034D-01 + 0.179454D+01 0.500000D+00 +Be P + 0.341727D+00 1.0000000 +Be P + 0.758162D-01 1.0000000 +end +basis "B_pcSseg-1" SPHERICAL +B S + 0.838694D+03 0.619052D-02 + 0.126282D+03 0.460299D-01 + 0.286810D+02 0.200656D+00 + 0.788757D+01 0.500000D+00 + 0.233465D+01 0.477076D+00 +B S + 0.345968D+01 -0.703405D-01 + 0.317058D+00 0.500000D+00 +B S + 0.993303D-01 1.0000000 +B P + 0.379997D+02 0.652926D-02 + 0.584610D+01 0.927467D-01 + 0.120682D+01 0.500000D+00 +B P + 0.327997D+00 1.0000000 +B P + 0.864963D-01 1.0000000 +B D + 0.700000D+00 1.0000000 +end +basis "C_pcSseg-1" SPHERICAL +C S + 0.124320D+04 0.603366D-02 + 0.187145D+03 0.449576D-01 + 0.425126D+02 0.197901D+00 + 0.117393D+02 0.500000D+00 + 0.350548D+01 0.480364D+00 +C S + 0.539089D+01 -0.703980D-01 + 0.493341D+00 0.500000D+00 +C S + 0.149741D+00 1.0000000 +C P + 0.596736D+02 0.629939D-02 + 0.918056D+01 0.924897D-01 + 0.193658D+01 0.500000D+00 +C P + 0.526296D+00 1.0000000 +C P + 0.136319D+00 1.0000000 +C D + 0.800000D+00 1.0000000 +end +basis "N_pcSseg-1" SPHERICAL +N S + 0.172632D+04 0.593077D-02 + 0.259827D+03 0.442539D-01 + 0.590335D+02 0.196096D+00 + 0.163509D+02 0.500000D+00 + 0.491084D+01 0.482987D+00 +N S + 0.775894D+01 -0.703356D-01 + 0.705573D+00 0.500000D+00 +N S + 0.209286D+00 1.0000000 +N P + 0.856986D+02 0.615630D-02 + 0.131844D+02 0.922010D-01 + 0.281860D+01 0.500000D+00 +N P + 0.765571D+00 1.0000000 +N P + 0.195949D+00 1.0000000 +N D + 0.900000D+00 1.0000000 +end +basis "O_pcSseg-1" SPHERICAL +O S + 0.228864D+04 0.585468D-02 + 0.344416D+03 0.437333D-01 + 0.782538D+02 0.194796D+00 + 0.217195D+02 0.500000D+00 + 0.655907D+01 0.484614D+00 +O S + 0.104656D+02 -0.713343D-01 + 0.964351D+00 0.500000D+00 +O S + 0.285127D+00 1.0000000 +O P + 0.110884D+03 0.627538D-02 + 0.170590D+02 0.943170D-01 + 0.368999D+01 0.500000D+00 +O P + 0.992996D+00 1.0000000 +O P + 0.244924D+00 1.0000000 +O D + 0.100000D+01 1.0000000 +end +basis "F_pcSseg-1" SPHERICAL +F S + 0.293155D+04 0.579504D-02 + 0.441125D+03 0.433238D-01 + 0.100232D+03 0.193739D+00 + 0.278655D+02 0.500000D+00 + 0.844470D+01 0.486420D+00 +F S + 0.136123D+02 -0.719785D-01 + 0.126122D+01 0.500000D+00 +F S + 0.370800D+00 1.0000000 +F P + 0.142548D+03 0.627833D-02 + 0.219305D+02 0.951660D-01 + 0.478552D+01 0.500000D+00 +F P + 0.128378D+01 1.0000000 +F P + 0.311558D+00 1.0000000 +F D + 0.110000D+01 1.0000000 +end +basis "Ne_pcSseg-1" SPHERICAL +Ne S + 0.365269D+04 0.575083D-02 + 0.549598D+03 0.430203D-01 + 0.124889D+03 0.192958D+00 + 0.347693D+02 0.500000D+00 + 0.105643D+02 0.487878D+00 +Ne S + 0.172034D+02 -0.722200D-01 + 0.159348D+01 0.500000D+00 +Ne S + 0.464939D+00 1.0000000 +Ne P + 0.179125D+03 0.625061D-02 + 0.275577D+02 0.954754D-01 + 0.605034D+01 0.500000D+00 +Ne P + 0.162110D+01 1.0000000 +Ne P + 0.390181D+00 1.0000000 +Ne D + 0.120000D+01 1.0000000 +end +basis "Na_pcSseg-1" SPHERICAL +Na S + 0.219036D+05 0.796012D-03 + 0.328624D+04 0.614434D-02 + 0.748016D+03 0.313507D-01 + 0.211598D+03 0.119245D+00 + 0.684819D+02 0.324337D+00 + 0.242414D+02 0.500000D+00 + 0.890835D+01 0.277280D+00 +Na S + 0.209903D+02 -0.780809D-01 + 0.200831D+01 0.527383D+00 + 0.637279D+00 0.500000D+00 +Na S + 0.587726D-01 1.0000000 +Na S + 0.233057D-01 1.0000000 +Na P + 0.882297D+03 0.432459D-03 + 0.135738D+03 0.804650D-02 + 0.316045D+02 0.615841D-01 + 0.968275D+01 0.234223D+00 + 0.336969D+01 0.500000D+00 +Na P + 0.117061D+01 1.0000000 +Na P + 0.376739D+00 1.0000000 +Na P + 0.750000D-01 1.0000000 +end +basis "Mg_pcSseg-1" SPHERICAL +Mg S + 0.264576D+05 0.783649D-03 + 0.396929D+04 0.604998D-02 + 0.903446D+03 0.308916D-01 + 0.255556D+03 0.117807D+00 + 0.827415D+02 0.322294D+00 + 0.293478D+02 0.500000D+00 + 0.108238D+02 0.282422D+00 +Mg S + 0.251406D+02 -0.786240D-01 + 0.249250D+01 0.518640D+00 + 0.844000D+00 0.500000D+00 +Mg S + 0.999808D-01 1.0000000 +Mg S + 0.359920D-01 1.0000000 +Mg P + 0.115553D+04 0.394937D-03 + 0.177774D+03 0.742446D-02 + 0.414783D+02 0.578578D-01 + 0.128188D+02 0.225242D+00 + 0.451684D+01 0.500000D+00 +Mg P + 0.161289D+01 1.0000000 +Mg P + 0.545656D+00 1.0000000 +Mg P + 0.135000D+00 1.0000000 +end +basis "Al_pcSseg-1" SPHERICAL +Al S + 0.314940D+05 0.772030D-03 + 0.472477D+04 0.596120D-02 + 0.107542D+04 0.304545D-01 + 0.304207D+03 0.116415D+00 + 0.985271D+02 0.320190D+00 + 0.350075D+02 0.500000D+00 + 0.129513D+02 0.287564D+00 +Al S + 0.297119D+02 -0.804899D-01 + 0.302931D+01 0.521255D+00 + 0.107947D+01 0.500000D+00 +Al S + 0.155844D+00 1.0000000 +Al S + 0.558064D-01 1.0000000 +Al P + 0.165426D+04 0.329405D-03 + 0.254501D+03 0.629777D-02 + 0.595285D+02 0.505884D-01 + 0.187001D+02 0.205278D+00 + 0.673575D+01 0.500000D+00 +Al P + 0.250532D+01 1.0000000 +Al P + 0.908821D+00 1.0000000 +Al P + 0.208782D+00 1.0000000 +Al P + 0.571447D-01 1.0000000 +Al D + 0.400000D+00 1.0000000 +end +basis "Si_pcSseg-1" SPHERICAL +Si S + 0.369702D+05 0.762250D-03 + 0.554646D+04 0.588575D-02 + 0.126245D+04 0.300855D-01 + 0.357101D+03 0.115237D+00 + 0.115691D+03 0.318399D+00 + 0.411635D+02 0.500000D+00 + 0.152700D+02 0.291837D+00 +Si S + 0.347108D+02 -0.827754D-01 + 0.361250D+01 0.531269D+00 + 0.133634D+01 0.500000D+00 +Si S + 0.218491D+00 1.0000000 +Si S + 0.775206D-01 1.0000000 +Si P + 0.202448D+04 0.314741D-03 + 0.311458D+03 0.604522D-02 + 0.729687D+02 0.489348D-01 + 0.230183D+02 0.201434D+00 + 0.833689D+01 0.500000D+00 +Si P + 0.314203D+01 1.0000000 +Si P + 0.117179D+01 1.0000000 +Si P + 0.292448D+00 1.0000000 +Si P + 0.828234D-01 1.0000000 +Si D + 0.450000D+00 1.0000000 +end +basis "P_pcSseg-1" SPHERICAL +P S + 0.429350D+05 0.752785D-03 + 0.644096D+04 0.581373D-02 + 0.146593D+04 0.297343D-01 + 0.414633D+03 0.114103D+00 + 0.134352D+03 0.316639D+00 + 0.478530D+02 0.500000D+00 + 0.177901D+02 0.295746D+00 +P S + 0.401290D+02 -0.851856D-01 + 0.424426D+01 0.544565D+00 + 0.161512D+01 0.500000D+00 +P S + 0.288756D+00 1.0000000 +P S + 0.101283D+00 1.0000000 +P P + 0.239396D+04 0.307025D-03 + 0.368301D+03 0.591245D-02 + 0.863905D+02 0.480852D-01 + 0.273110D+02 0.199862D+00 + 0.992546D+01 0.500000D+00 +P P + 0.377674D+01 1.0000000 +P P + 0.143914D+01 1.0000000 +P P + 0.386654D+00 1.0000000 +P P + 0.111644D+00 1.0000000 +P D + 0.500000D+00 1.0000000 +end +basis "S_pcSseg-1" SPHERICAL +S S + 0.492971D+05 0.745668D-03 + 0.739548D+04 0.575894D-02 + 0.168319D+04 0.294645D-01 + 0.476105D+03 0.113226D+00 + 0.154315D+03 0.315276D+00 + 0.550214D+02 0.500000D+00 + 0.204998D+02 0.298998D+00 +S S + 0.459609D+02 -0.875226D-01 + 0.492669D+01 0.558836D+00 + 0.191703D+01 0.500000D+00 +S S + 0.368255D+00 1.0000000 +S S + 0.129006D+00 1.0000000 +S P + 0.261711D+04 0.317818D-03 + 0.402633D+03 0.610879D-02 + 0.945000D+02 0.495016D-01 + 0.298029D+02 0.204967D+00 + 0.108063D+02 0.500000D+00 +S P + 0.411577D+01 1.0000000 +S P + 0.158753D+01 1.0000000 +S P + 0.464477D+00 1.0000000 +S P + 0.132000D+00 1.0000000 +S D + 0.550000D+00 1.0000000 +end +basis "Cl_pcSseg-1" SPHERICAL +Cl S + 0.560994D+05 0.739546D-03 + 0.841587D+04 0.571202D-02 + 0.191547D+04 0.292323D-01 + 0.541853D+03 0.112459D+00 + 0.175685D+03 0.314046D+00 + 0.627047D+02 0.500000D+00 + 0.234082D+02 0.301981D+00 +Cl S + 0.522083D+02 -0.898067D-01 + 0.565919D+01 0.573660D+00 + 0.224102D+01 0.500000D+00 +Cl S + 0.456248D+00 1.0000000 +Cl S + 0.159554D+00 1.0000000 +Cl P + 0.282726D+04 0.330198D-03 + 0.434964D+03 0.633287D-02 + 0.102165D+03 0.510518D-01 + 0.321545D+02 0.210174D+00 + 0.116187D+02 0.500000D+00 +Cl P + 0.441005D+01 1.0000000 +Cl P + 0.168514D+01 1.0000000 +Cl P + 0.537066D+00 1.0000000 +Cl P + 0.154770D+00 1.0000000 +Cl D + 0.600000D+00 1.0000000 +end +basis "Ar_pcSseg-1" SPHERICAL +Ar S + 0.634058D+05 0.733149D-03 + 0.951181D+04 0.566304D-02 + 0.216487D+04 0.289918D-01 + 0.612386D+03 0.111675D+00 + 0.198580D+03 0.312797D+00 + 0.709250D+02 0.500000D+00 + 0.265180D+02 0.304747D+00 +Ar S + 0.588691D+02 -0.920084D-01 + 0.644217D+01 0.588503D+00 + 0.258701D+01 0.500000D+00 +Ar S + 0.552622D+00 1.0000000 +Ar S + 0.192427D+00 1.0000000 +Ar P + 0.308664D+04 0.338048D-03 + 0.474868D+03 0.647620D-02 + 0.111633D+03 0.520317D-01 + 0.351139D+02 0.213512D+00 + 0.126630D+02 0.500000D+00 +Ar P + 0.479610D+01 1.0000000 +Ar P + 0.179739D+01 1.0000000 +Ar P + 0.607483D+00 1.0000000 +Ar P + 0.178842D+00 1.0000000 +Ar D + 0.650000D+00 1.0000000 +end +basis "K_pcSseg-1" SPHERICAL +K S + 0.316128D+05 0.192539D-02 + 0.474738D+04 0.147466D-01 + 0.108043D+04 0.728766D-01 + 0.304905D+03 0.250442D+00 + 0.987833D+02 0.500000D+00 + 0.337024D+02 0.375710D+00 +K S + 0.654782D+02 -0.840987D-01 + 0.748392D+01 0.500000D+00 + 0.320390D+01 0.463897D+00 + 0.102492D+01 0.508319D-01 +K S + 0.647085D+00 0.500000D+00 + 0.230286D+00 0.195300D+00 +K S + 0.375852D-01 1.0000000 +K S + 0.141834D-01 1.0000000 +K P + 0.383800D+04 0.305590D-03 + 0.590462D+03 0.589860D-02 + 0.138921D+03 0.481396D-01 + 0.439759D+02 0.202660D+00 + 0.160211D+02 0.500000D+00 +K P + 0.617957D+01 1.0000000 +K P + 0.242323D+01 1.0000000 +K P + 0.822299D+00 1.0000000 +K P + 0.259035D+00 1.0000000 +K P + 0.496000D-01 1.0000000 +K D + 0.665202D+01 0.129149D+00 + 0.161238D+01 0.500000D+00 +K D + 0.429003D+00 1.0000000 +K D + 0.973407D-01 1.0000000 +end +basis "Ca_pcSseg-1" SPHERICAL +Ca S + 0.352777D+05 0.191272D-02 + 0.529766D+04 0.146519D-01 + 0.120565D+04 0.724606D-01 + 0.340280D+03 0.249542D+00 + 0.110327D+03 0.500000D+00 + 0.376886D+02 0.378880D+00 +Ca S + 0.729156D+02 -0.831354D-01 + 0.838557D+01 0.500000D+00 + 0.362663D+01 0.456000D+00 + 0.113034D+01 0.506177D-01 +Ca S + 0.777488D+00 0.500000D+00 + 0.300122D+00 0.198780D+00 +Ca S + 0.610886D-01 1.0000000 +Ca S + 0.232493D-01 1.0000000 +Ca P + 0.463019D+04 0.283668D-03 + 0.712336D+03 0.550469D-02 + 0.167732D+03 0.454136D-01 + 0.533429D+02 0.194949D+00 + 0.195653D+02 0.500000D+00 +Ca P + 0.763854D+01 1.0000000 +Ca P + 0.306507D+01 1.0000000 +Ca P + 0.104895D+01 1.0000000 +Ca P + 0.346526D+00 1.0000000 +Ca P + 0.668000D-01 1.0000000 +Ca D + 0.830114D+01 0.126032D+00 + 0.204947D+01 0.500000D+00 +Ca D + 0.561615D+00 1.0000000 +Ca D + 0.132559D+00 1.0000000 +end +basis "Sc_pcSseg-1" SPHERICAL +Sc S + 0.391019D+05 0.190342D-02 + 0.587187D+04 0.145824D-01 + 0.133631D+04 0.721564D-01 + 0.377193D+03 0.248907D+00 + 0.122367D+03 0.500000D+00 + 0.418513D+02 0.380992D+00 +Sc S + 0.808226D+02 -0.827634D-01 + 0.934895D+01 0.500000D+00 + 0.407644D+01 0.444982D+00 + 0.129160D+01 0.500934D-01 +Sc S + 0.905868D+00 0.500000D+00 + 0.350602D+00 0.202234D+00 +Sc S + 0.713593D-01 1.0000000 +Sc S + 0.269181D-01 1.0000000 +Sc P + 0.522487D+04 0.277833D-03 + 0.803826D+03 0.540046D-02 + 0.189374D+03 0.447015D-01 + 0.603093D+02 0.193210D+00 + 0.221664D+02 0.500000D+00 +Sc P + 0.869039D+01 1.0000000 +Sc P + 0.350878D+01 1.0000000 +Sc P + 0.121803D+01 1.0000000 +Sc P + 0.405783D+00 1.0000000 +Sc P + 0.780000D-01 1.0000000 +Sc D + 0.287045D+02 0.176635D-01 + 0.802170D+01 0.101759D+00 + 0.265583D+01 0.305587D+00 + 0.938740D+00 0.500000D+00 +Sc D + 0.310075D+00 1.0000000 +Sc D + 0.934946D-01 1.0000000 +Sc F + 0.931000D+00 1.0000000 +end +basis "Ti_pcSseg-1" SPHERICAL +Ti S + 0.431217D+05 0.189506D-02 + 0.647542D+04 0.145199D-01 + 0.147365D+04 0.718831D-01 + 0.415993D+03 0.248339D+00 + 0.135027D+03 0.500000D+00 + 0.462319D+02 0.382871D+00 +Ti S + 0.891494D+02 -0.823932D-01 + 0.103668D+02 0.500000D+00 + 0.455092D+01 0.435267D+00 + 0.146251D+01 0.494971D-01 +Ti S + 0.104144D+01 0.500000D+00 + 0.405984D+00 0.207833D+00 +Ti S + 0.817618D-01 1.0000000 +Ti S + 0.309338D-01 1.0000000 +Ti P + 0.584924D+04 0.272949D-03 + 0.899883D+03 0.531296D-02 + 0.212100D+03 0.441028D-01 + 0.676246D+02 0.191766D+00 + 0.248990D+02 0.500000D+00 +Ti P + 0.979624D+01 1.0000000 +Ti P + 0.397530D+01 1.0000000 +Ti P + 0.139508D+01 1.0000000 +Ti P + 0.468151D+00 1.0000000 +Ti P + 0.900000D-01 1.0000000 +Ti D + 0.362238D+02 0.160786D-01 + 0.102124D+02 0.967203D-01 + 0.343925D+01 0.298113D+00 + 0.124897D+01 0.500000D+00 +Ti D + 0.429924D+00 1.0000000 +Ti D + 0.131721D+00 1.0000000 +Ti F + 0.102500D+01 1.0000000 +end +basis "V_pcSseg-1" SPHERICAL +V S + 0.473311D+05 0.188778D-02 + 0.710748D+04 0.144653D-01 + 0.161748D+04 0.716446D-01 + 0.456627D+03 0.247846D+00 + 0.148287D+03 0.500000D+00 + 0.508244D+02 0.384471D+00 +V S + 0.979091D+02 -0.820959D-01 + 0.114388D+02 0.500000D+00 + 0.504667D+01 0.425986D+00 + 0.164987D+01 0.485597D-01 +V S + 0.118471D+01 0.500000D+00 + 0.462699D+00 0.215291D+00 +V S + 0.913843D-01 1.0000000 +V S + 0.344918D-01 1.0000000 +V P + 0.648113D+04 0.269547D-03 + 0.997097D+03 0.525218D-02 + 0.235102D+03 0.436911D-01 + 0.750203D+02 0.190852D+00 + 0.276582D+02 0.500000D+00 +V P + 0.109102D+02 1.0000000 +V P + 0.444252D+01 1.0000000 +V P + 0.157227D+01 1.0000000 +V P + 0.528990D+00 1.0000000 +V P + 0.101000D+00 1.0000000 +V D + 0.421982D+02 0.158371D-01 + 0.119617D+02 0.968211D-01 + 0.406721D+01 0.299226D+00 + 0.148987D+01 0.500000D+00 +V D + 0.517599D+00 1.0000000 +V D + 0.158984D+00 1.0000000 +V F + 0.112700D+01 1.0000000 +end +basis "Cr_pcSseg-1" SPHERICAL +Cr S + 0.517154D+05 0.188210D-02 + 0.776583D+04 0.144226D-01 + 0.176733D+04 0.714573D-01 + 0.498983D+03 0.247464D+00 + 0.162124D+03 0.500000D+00 + 0.556257D+02 0.385807D+00 +Cr S + 0.107094D+03 -0.818400D-01 + 0.125651D+02 0.500000D+00 + 0.556555D+01 0.417624D+00 + 0.184957D+01 0.475968D-01 +Cr S + 0.133582D+01 0.500000D+00 + 0.522075D+00 0.222837D+00 +Cr S + 0.101132D+00 1.0000000 +Cr S + 0.379404D-01 1.0000000 +Cr P + 0.713912D+04 0.266670D-03 + 0.109833D+04 0.520083D-02 + 0.259058D+03 0.433432D-01 + 0.827235D+02 0.190097D+00 + 0.305325D+02 0.500000D+00 +Cr P + 0.120700D+02 1.0000000 +Cr P + 0.492803D+01 1.0000000 +Cr P + 0.175545D+01 1.0000000 +Cr P + 0.591437D+00 1.0000000 +Cr P + 0.113000D+00 1.0000000 +Cr D + 0.478920D+02 0.158977D-01 + 0.136337D+02 0.980452D-01 + 0.466841D+01 0.302328D+00 + 0.171717D+01 0.500000D+00 +Cr D + 0.598174D+00 1.0000000 +Cr D + 0.183039D+00 1.0000000 +Cr F + 0.124000D+01 1.0000000 +end +basis "Mn_pcSseg-1" SPHERICAL +Mn S + 0.563228D+05 0.187564D-02 + 0.845756D+04 0.143746D-01 + 0.192472D+04 0.712472D-01 + 0.543438D+03 0.247029D+00 + 0.176629D+03 0.500000D+00 + 0.606530D+02 0.387114D+00 +Mn S + 0.116703D+03 -0.816209D-01 + 0.137458D+02 0.500000D+00 + 0.610683D+01 0.410075D+00 + 0.205997D+01 0.465684D-01 +Mn S + 0.149424D+01 0.500000D+00 + 0.583817D+00 0.230491D+00 +Mn S + 0.110571D+00 1.0000000 +Mn S + 0.412415D-01 1.0000000 +Mn P + 0.782781D+04 0.264085D-03 + 0.120428D+04 0.515448D-02 + 0.284127D+03 0.430318D-01 + 0.907821D+02 0.189434D+00 + 0.335404D+02 0.500000D+00 +Mn P + 0.132838D+02 1.0000000 +Mn P + 0.543552D+01 1.0000000 +Mn P + 0.194499D+01 1.0000000 +Mn P + 0.655426D+00 1.0000000 +Mn P + 0.125000D+00 1.0000000 +Mn D + 0.543935D+02 0.157347D-01 + 0.155491D+02 0.980587D-01 + 0.536115D+01 0.303221D+00 + 0.198356D+01 0.500000D+00 +Mn D + 0.695015D+00 1.0000000 +Mn D + 0.213292D+00 1.0000000 +Mn F + 0.136400D+01 1.0000000 +end +basis "Fe_pcSseg-1" SPHERICAL +Fe S + 0.611165D+05 0.187010D-02 + 0.917731D+04 0.143331D-01 + 0.208848D+04 0.710668D-01 + 0.589696D+03 0.246663D+00 + 0.191730D+03 0.500000D+00 + 0.658926D+02 0.388259D+00 +Fe S + 0.126733D+03 -0.813904D-01 + 0.149790D+02 0.500000D+00 + 0.667178D+01 0.403189D+00 + 0.228162D+01 0.456041D-01 +Fe S + 0.166071D+01 0.500000D+00 + 0.649365D+00 0.235518D+00 +Fe S + 0.117741D+00 1.0000000 +Fe S + 0.427355D-01 1.0000000 +Fe P + 0.856845D+04 0.261299D-03 + 0.131822D+04 0.510432D-02 + 0.311103D+03 0.426858D-01 + 0.994723D+02 0.188622D+00 + 0.367929D+02 0.500000D+00 +Fe P + 0.146010D+02 1.0000000 +Fe P + 0.598934D+01 1.0000000 +Fe P + 0.215086D+01 1.0000000 +Fe P + 0.726457D+00 1.0000000 +Fe P + 0.138000D+00 1.0000000 +Fe D + 0.593103D+02 0.163520D-01 + 0.169916D+02 0.101815D+00 + 0.587822D+01 0.310494D+00 + 0.217030D+01 0.500000D+00 +Fe D + 0.754660D+00 1.0000000 +Fe D + 0.227909D+00 1.0000000 +Fe F + 0.150000D+01 1.0000000 +end +basis "Co_pcSseg-1" SPHERICAL +Co S + 0.661042D+05 0.186498D-02 + 0.992613D+04 0.142950D-01 + 0.225884D+04 0.709016D-01 + 0.637811D+03 0.246333D+00 + 0.207436D+03 0.500000D+00 + 0.713450D+02 0.389257D+00 +Co S + 0.137187D+03 -0.811900D-01 + 0.162662D+02 0.500000D+00 + 0.725898D+01 0.396901D+00 + 0.251398D+01 0.446290D-01 +Co S + 0.183485D+01 0.500000D+00 + 0.717105D+00 0.241029D+00 +Co S + 0.124799D+00 1.0000000 +Co S + 0.442178D-01 1.0000000 +Co P + 0.933713D+04 0.258869D-03 + 0.143648D+04 0.506042D-02 + 0.339092D+03 0.423871D-01 + 0.108483D+03 0.187945D+00 + 0.401655D+02 0.500000D+00 +Co P + 0.159669D+02 1.0000000 +Co P + 0.656305D+01 1.0000000 +Co P + 0.236325D+01 1.0000000 +Co P + 0.798876D+00 1.0000000 +Co P + 0.151000D+00 1.0000000 +Co D + 0.655299D+02 0.165138D-01 + 0.188212D+02 0.103347D+00 + 0.653978D+01 0.313551D+00 + 0.241887D+01 0.500000D+00 +Co D + 0.840384D+00 1.0000000 +Co D + 0.252579D+00 1.0000000 +Co F + 0.165000D+01 1.0000000 +end +basis "Ni_pcSseg-1" SPHERICAL +Ni S + 0.712776D+05 0.186062D-02 + 0.107030D+05 0.142622D-01 + 0.243563D+04 0.707583D-01 + 0.687764D+03 0.246039D+00 + 0.223754D+03 0.500000D+00 + 0.770149D+02 0.390178D+00 +Ni S + 0.148063D+03 -0.810299D-01 + 0.176085D+02 0.500000D+00 + 0.787091D+01 0.391326D+00 + 0.275887D+01 0.437689D-01 +Ni S + 0.201683D+01 0.500000D+00 + 0.787314D+00 0.246274D+00 +Ni S + 0.132475D+00 1.0000000 +Ni S + 0.460546D-01 1.0000000 +Ni P + 0.101365D+05 0.256694D-03 + 0.155947D+04 0.502128D-02 + 0.368222D+03 0.421153D-01 + 0.117869D+03 0.187321D+00 + 0.436793D+02 0.500000D+00 +Ni P + 0.173900D+02 1.0000000 +Ni P + 0.716086D+01 1.0000000 +Ni P + 0.258400D+01 1.0000000 +Ni P + 0.873795D+00 1.0000000 +Ni P + 0.165000D+00 1.0000000 +Ni D + 0.719340D+02 0.166761D-01 + 0.207091D+02 0.104771D+00 + 0.722211D+01 0.316425D+00 + 0.267409D+01 0.500000D+00 +Ni D + 0.927985D+00 1.0000000 +Ni D + 0.277485D+00 1.0000000 +Ni F + 0.181500D+01 1.0000000 +end +basis "Cu_pcSseg-1" SPHERICAL +Cu S + 0.766434D+05 0.185667D-02 + 0.115087D+05 0.142325D-01 + 0.261900D+04 0.706267D-01 + 0.739592D+03 0.245769D+00 + 0.240688D+03 0.500000D+00 + 0.829016D+02 0.391023D+00 +Cu S + 0.159362D+03 -0.808960D-01 + 0.190056D+02 0.500000D+00 + 0.850680D+01 0.386348D+00 + 0.301390D+01 0.429900D-01 +Cu S + 0.220678D+01 0.500000D+00 + 0.860259D+00 0.251263D+00 +Cu S + 0.140800D+00 1.0000000 +Cu S + 0.482331D-01 1.0000000 +Cu P + 0.109695D+05 0.254645D-03 + 0.168761D+04 0.498470D-02 + 0.398546D+03 0.418661D-01 + 0.127635D+03 0.186756D+00 + 0.473370D+02 0.500000D+00 +Cu P + 0.188716D+02 1.0000000 +Cu P + 0.778334D+01 1.0000000 +Cu P + 0.281326D+01 1.0000000 +Cu P + 0.951337D+00 1.0000000 +Cu P + 0.180000D+00 1.0000000 +Cu D + 0.784801D+02 0.168618D-01 + 0.226413D+02 0.106222D+00 + 0.792100D+01 0.319284D+00 + 0.293463D+01 0.500000D+00 +Cu D + 0.101696D+01 1.0000000 +Cu D + 0.302410D+00 1.0000000 +Cu F + 0.199700D+01 1.0000000 +end +basis "Zn_pcSseg-1" SPHERICAL +Zn S + 0.821882D+05 0.185336D-02 + 0.123412D+05 0.142080D-01 + 0.280844D+04 0.705201D-01 + 0.793134D+03 0.245558D+00 + 0.258191D+03 0.500000D+00 + 0.889941D+02 0.391713D+00 +Zn S + 0.171084D+03 -0.807709D-01 + 0.204559D+02 0.500000D+00 + 0.916434D+01 0.381695D+00 + 0.327892D+01 0.421722D-01 +Zn S + 0.240405D+01 0.500000D+00 + 0.935180D+00 0.256188D+00 +Zn S + 0.148956D+00 1.0000000 +Zn S + 0.504358D-01 1.0000000 +Zn P + 0.118335D+05 0.252805D-03 + 0.182054D+04 0.495110D-02 + 0.430021D+03 0.416354D-01 + 0.137772D+03 0.186234D+00 + 0.511331D+02 0.500000D+00 +Zn P + 0.204087D+02 1.0000000 +Zn P + 0.842852D+01 1.0000000 +Zn P + 0.304974D+01 1.0000000 +Zn P + 0.103067D+01 1.0000000 +Zn P + 0.195000D+00 1.0000000 +Zn D + 0.855731D+02 0.169409D-01 + 0.247392D+02 0.107081D+00 + 0.868190D+01 0.321154D+00 + 0.322065D+01 0.500000D+00 +Zn D + 0.111613D+01 1.0000000 +Zn D + 0.331084D+00 1.0000000 +Zn F + 0.219600D+01 1.0000000 +end +basis "Ga_pcSseg-1" SPHERICAL +Ga S + 0.880370D+05 0.184792D-02 + 0.132193D+05 0.141672D-01 + 0.300821D+04 0.703411D-01 + 0.849555D+03 0.245170D+00 + 0.276627D+03 0.500000D+00 + 0.954021D+02 0.393020D+00 +Ga S + 0.183188D+03 -0.804690D-01 + 0.219560D+02 0.500000D+00 + 0.985114D+01 0.378451D+00 + 0.348510D+01 0.422634D-01 +Ga S + 0.260742D+01 0.500000D+00 + 0.103643D+01 0.254718D+00 +Ga S + 0.188486D+00 1.0000000 +Ga S + 0.663103D-01 1.0000000 +Ga P + 0.147583D+05 0.224515D-03 + 0.227051D+04 0.442538D-02 + 0.536782D+03 0.377145D-01 + 0.172852D+03 0.173937D+00 + 0.645850D+02 0.500000D+00 +Ga P + 0.261086D+02 1.0000000 +Ga P + 0.110052D+02 1.0000000 +Ga P + 0.396779D+01 1.0000000 +Ga P + 0.140669D+01 1.0000000 +Ga P + 0.299200D+00 1.0000000 +Ga P + 0.733630D-01 1.0000000 +Ga D + 0.101281D+03 0.153819D-01 + 0.294141D+02 0.100582D+00 + 0.104458D+02 0.312506D+00 + 0.396319D+01 0.510719D+00 + 0.142815D+01 0.500000D+00 +Ga D + 0.453687D+00 1.0000000 +Ga D + 0.151000D+00 1.0000000 +end +basis "Ge_pcSseg-1" SPHERICAL +Ge S + 0.940750D+05 0.184313D-02 + 0.141259D+05 0.141311D-01 + 0.321453D+04 0.701809D-01 + 0.907858D+03 0.244816D+00 + 0.295690D+03 0.500000D+00 + 0.102033D+03 0.394240D+00 +Ge S + 0.195700D+03 -0.801708D-01 + 0.235087D+02 0.500000D+00 + 0.105661D+02 0.375364D+00 + 0.370547D+01 0.426290D-01 +Ge S + 0.281813D+01 0.500000D+00 + 0.114053D+01 0.248797D+00 +Ge S + 0.230928D+00 1.0000000 +Ge S + 0.827973D-01 1.0000000 +Ge P + 0.161091D+05 0.220354D-03 + 0.247832D+04 0.434781D-02 + 0.586047D+03 0.371371D-01 + 0.188847D+03 0.172234D+00 + 0.706328D+02 0.500000D+00 +Ge P + 0.286084D+02 1.0000000 +Ge P + 0.120892D+02 1.0000000 +Ge P + 0.437604D+01 1.0000000 +Ge P + 0.157638D+01 1.0000000 +Ge P + 0.342973D+00 1.0000000 +Ge P + 0.938118D-01 1.0000000 +Ge D + 0.117163D+03 0.138385D-01 + 0.341547D+02 0.928186D-01 + 0.122438D+02 0.296360D+00 + 0.471988D+01 0.502921D+00 + 0.174982D+01 0.500000D+00 +Ge D + 0.581837D+00 1.0000000 +Ge D + 0.194000D+00 1.0000000 +end +basis "As_pcSseg-1" SPHERICAL +As S + 0.100324D+06 0.183850D-02 + 0.150639D+05 0.140967D-01 + 0.342796D+04 0.700273D-01 + 0.968173D+03 0.244475D+00 + 0.315417D+03 0.500000D+00 + 0.108898D+03 0.395450D+00 +As S + 0.208618D+03 -0.798781D-01 + 0.251147D+02 0.500000D+00 + 0.113072D+02 0.372569D+00 + 0.392952D+01 0.431529D-01 +As S + 0.303724D+01 0.500000D+00 + 0.124684D+01 0.240180D+00 +As S + 0.276434D+00 1.0000000 +As S + 0.998483D-01 1.0000000 +As P + 0.175122D+05 0.216613D-03 + 0.269418D+04 0.427729D-02 + 0.637278D+03 0.366066D-01 + 0.205469D+03 0.170675D+00 + 0.769099D+02 0.500000D+00 +As P + 0.312011D+02 1.0000000 +As P + 0.132151D+02 1.0000000 +As P + 0.480437D+01 1.0000000 +As P + 0.175949D+01 1.0000000 +As P + 0.392791D+00 1.0000000 +As P + 0.113912D+00 1.0000000 +As D + 0.133722D+03 0.126475D-01 + 0.391092D+02 0.866115D-01 + 0.141330D+02 0.282955D+00 + 0.551776D+01 0.495758D+00 + 0.209257D+01 0.500000D+00 +As D + 0.719886D+00 1.0000000 +As D + 0.238000D+00 1.0000000 +end +basis "Se_pcSseg-1" SPHERICAL +Se S + 0.106786D+06 0.183388D-02 + 0.160345D+05 0.140617D-01 + 0.364881D+04 0.698728D-01 + 0.103058D+04 0.244127D+00 + 0.335825D+03 0.500000D+00 + 0.115997D+03 0.396652D+00 +Se S + 0.221950D+03 -0.795968D-01 + 0.267750D+02 0.500000D+00 + 0.120789D+02 0.369993D+00 + 0.416852D+01 0.439459D-01 +Se S + 0.326553D+01 0.500000D+00 + 0.135505D+01 0.230176D+00 +Se S + 0.326263D+00 1.0000000 +Se S + 0.118380D+00 1.0000000 +Se P + 0.189350D+05 0.213430D-03 + 0.291308D+04 0.421839D-02 + 0.689101D+03 0.361715D-01 + 0.222264D+03 0.169407D+00 + 0.832517D+02 0.500000D+00 +Se P + 0.338207D+02 1.0000000 +Se P + 0.143563D+02 1.0000000 +Se P + 0.524317D+01 1.0000000 +Se P + 0.195274D+01 1.0000000 +Se P + 0.451805D+00 1.0000000 +Se P + 0.129671D+00 1.0000000 +Se D + 0.150393D+03 0.118064D-01 + 0.441007D+02 0.821982D-01 + 0.160375D+02 0.273564D+00 + 0.632038D+01 0.491298D+00 + 0.243848D+01 0.500000D+00 +Se D + 0.861515D+00 1.0000000 +Se D + 0.287000D+00 1.0000000 +end +basis "Br_pcSseg-1" SPHERICAL +Br S + 0.113451D+06 0.182955D-02 + 0.170350D+05 0.140294D-01 + 0.387649D+04 0.697279D-01 + 0.109493D+04 0.243800D+00 + 0.356873D+03 0.500000D+00 + 0.123323D+03 0.397787D+00 +Br S + 0.235685D+03 -0.793375D-01 + 0.284902D+02 0.500000D+00 + 0.128794D+02 0.367714D+00 + 0.441726D+01 0.448635D-01 +Br S + 0.350422D+01 0.500000D+00 + 0.146486D+01 0.219755D+00 +Br S + 0.379466D+00 1.0000000 +Br S + 0.138320D+00 1.0000000 +Br P + 0.204303D+05 0.210448D-03 + 0.314313D+04 0.416240D-02 + 0.743629D+03 0.357538D-01 + 0.239944D+03 0.168181D+00 + 0.899336D+02 0.500000D+00 +Br P + 0.365863D+02 1.0000000 +Br P + 0.155655D+02 1.0000000 +Br P + 0.571200D+01 1.0000000 +Br P + 0.216339D+01 1.0000000 +Br P + 0.521999D+00 1.0000000 +Br P + 0.150670D+00 1.0000000 +Br D + 0.167891D+03 0.110919D-01 + 0.493481D+02 0.783434D-01 + 0.180462D+02 0.265126D+00 + 0.716949D+01 0.486798D+00 + 0.280697D+01 0.500000D+00 +Br D + 0.101315D+01 1.0000000 +Br D + 0.337000D+00 1.0000000 +end +basis "Kr_pcSseg-1" SPHERICAL +Kr S + 0.120316D+06 0.182555D-02 + 0.180657D+05 0.139994D-01 + 0.411098D+04 0.695955D-01 + 0.116120D+04 0.243502D+00 + 0.378559D+03 0.500000D+00 + 0.130876D+03 0.398871D+00 +Kr S + 0.249837D+03 -0.790669D-01 + 0.302565D+02 0.500000D+00 + 0.137042D+02 0.365414D+00 + 0.467307D+01 0.458655D-01 +Kr S + 0.375342D+01 0.500000D+00 + 0.157595D+01 0.209383D+00 +Kr S + 0.435994D+00 1.0000000 +Kr S + 0.159258D+00 1.0000000 +Kr P + 0.219672D+05 0.207751D-03 + 0.337957D+04 0.411194D-02 + 0.799663D+03 0.353759D-01 + 0.258103D+03 0.167074D+00 + 0.967905D+02 0.500000D+00 +Kr P + 0.394223D+02 1.0000000 +Kr P + 0.168078D+02 1.0000000 +Kr P + 0.619561D+01 1.0000000 +Kr P + 0.238375D+01 1.0000000 +Kr P + 0.597031D+00 1.0000000 +Kr P + 0.174166D+00 1.0000000 +Kr D + 0.186661D+03 0.104192D-01 + 0.549821D+02 0.745940D-01 + 0.202085D+02 0.256568D+00 + 0.808665D+01 0.481303D+00 + 0.320751D+01 0.500000D+00 +Kr D + 0.117863D+01 1.0000000 +Kr D + 0.393000D+00 1.0000000 +end diff --git a/src/basis/libraries/pcsseg-2 b/src/basis/libraries/pcsseg-2 new file mode 100644 index 0000000000..2a6784905d --- /dev/null +++ b/src/basis/libraries/pcsseg-2 @@ -0,0 +1,1824 @@ +# pcSseg-2 EMSL Basis Set Exchange Library 9/22/15 11:34 AM +# Elements References +# -------- ---------- +# H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr: Frank Jensen, Segmented Contracted Basis Sets Optimized for Nuclear Magnetic Shielding, J. Chem. Theory Comp. 11, 132 (2015). +# + + + +basis "H_pcSseg-2" SPHERICAL +H S + 0.754732D+02 0.427821D-02 + 0.113575D+02 0.328672D-01 + 0.260081D+01 0.159578D+00 + 0.735503D+00 0.500000D+00 +H S + 0.231761D+00 1.0000000 +H S + 0.741675D-01 1.0000000 +H P + 0.960000D+01 0.181540D-01 + 0.160000D+01 0.500000D+00 +H P + 0.450000D+00 1.0000000 +H D + 0.125000D+01 1.0000000 +end +basis "He_pcSseg-2" SPHERICAL +He S + 0.221782D+03 0.504144D-02 + 0.333758D+02 0.381184D-01 + 0.761157D+01 0.175609D+00 + 0.210893D+01 0.500000D+00 +He S + 0.628783D+00 1.0000000 +He S + 0.184690D+00 1.0000000 +He P + 0.144000D+02 0.333690D-01 + 0.240000D+01 0.500000D+00 +He P + 0.680000D+00 1.0000000 +He D + 0.180000D+01 1.0000000 +end +basis "Li_pcSseg-2" SPHERICAL +Li S + 0.155855D+04 0.820882D-03 + 0.233908D+03 0.633220D-02 + 0.532801D+02 0.321400D-01 + 0.150819D+02 0.119124D+00 + 0.483549D+01 0.308154D+00 + 0.165502D+01 0.500000D+00 + 0.580558D+00 0.376030D+00 +Li S + 0.770933D+00 -0.847279D-01 + 0.751972D-01 0.500000D+00 +Li S + 0.684458D-01 1.0000000 +Li S + 0.257666D-01 1.0000000 +Li P + 0.154204D+02 0.375651D-01 + 0.237236D+01 0.500000D+00 +Li P + 0.468803D+00 1.0000000 +Li P + 0.127393D+00 1.0000000 +Li P + 0.348096D-01 1.0000000 +Li D + 0.260000D+00 1.0000000 +end +basis "Be_pcSseg-2" SPHERICAL +Be S + 0.294475D+04 0.773431D-03 + 0.441879D+03 0.596942D-02 + 0.100624D+03 0.304024D-01 + 0.284712D+02 0.114358D+00 + 0.914444D+01 0.305833D+00 + 0.317664D+01 0.500000D+00 + 0.112275D+01 0.347539D+00 +Be S + 0.192303D+01 -0.886331D-01 + 0.191413D+00 0.500000D+00 +Be S + 0.833307D-01 1.0000000 +Be S + 0.374215D-01 1.0000000 +Be P + 0.242047D+02 0.363582D-01 + 0.372380D+01 0.500000D+00 +Be P + 0.752087D+00 1.0000000 +Be P + 0.204375D+00 1.0000000 +Be P + 0.548730D-01 1.0000000 +Be D + 0.390000D+00 1.0000000 +end +basis "B_pcSseg-2" SPHERICAL +B S + 0.491006D+04 0.719963D-03 + 0.736668D+03 0.555998D-02 + 0.167722D+03 0.283969D-01 + 0.474653D+02 0.107966D+00 + 0.152998D+02 0.295582D+00 + 0.535059D+01 0.500000D+00 + 0.191018D+01 0.356938D+00 +B S + 0.336487D+01 -0.927184D-01 + 0.351154D+00 0.500000D+00 +B S + 0.147529D+00 1.0000000 +B S + 0.631265D-01 1.0000000 +B P + 0.142930D+03 0.383459D-02 + 0.219892D+02 0.676047D-01 + 0.493853D+01 0.500000D+00 +B P + 0.141047D+01 1.0000000 +B P + 0.480433D+00 1.0000000 +B P + 0.165050D+00 1.0000000 +B P + 0.542186D-01 1.0000000 +B D + 0.105000D+01 1.0000000 +B D + 0.350000D+00 1.0000000 +B F + 0.870000D+00 1.0000000 +end +basis "C_pcSseg-2" SPHERICAL +C S + 0.731999D+04 0.695369D-03 + 0.109818D+04 0.537138D-02 + 0.250014D+03 0.274734D-01 + 0.707586D+02 0.105078D+00 + 0.228595D+02 0.291262D+00 + 0.803936D+01 0.500000D+00 + 0.289309D+01 0.362224D+00 +C S + 0.521640D+01 -0.957844D-01 + 0.556124D+00 0.500000D+00 +C S + 0.228813D+00 1.0000000 +C S + 0.936338D-01 1.0000000 +C P + 0.220906D+03 0.373729D-02 + 0.339855D+02 0.669485D-01 + 0.772957D+01 0.500000D+00 +C P + 0.224954D+01 1.0000000 +C P + 0.767681D+00 1.0000000 +C P + 0.263283D+00 1.0000000 +C P + 0.848744D-01 1.0000000 +C D + 0.140000D+01 1.0000000 +C D + 0.450000D+00 1.0000000 +C F + 0.950000D+00 1.0000000 +end +basis "N_pcSseg-2" SPHERICAL +N S + 0.101643D+05 0.682757D-03 + 0.152481D+04 0.527488D-02 + 0.347119D+03 0.270037D-01 + 0.982389D+02 0.103673D+00 + 0.317799D+02 0.289575D+00 + 0.112240D+02 0.500000D+00 + 0.406611D+01 0.364621D+00 +N S + 0.747898D+01 -0.975681D-01 + 0.805040D+00 0.500000D+00 +N S + 0.324626D+00 1.0000000 +N S + 0.128132D+00 1.0000000 +N P + 0.313758D+03 0.369272D-02 + 0.482704D+02 0.667993D-01 + 0.110815D+02 0.500000D+00 +N P + 0.326643D+01 1.0000000 +N P + 0.111680D+01 1.0000000 +N P + 0.382049D+00 1.0000000 +N P + 0.121222D+00 1.0000000 +N D + 0.180000D+01 1.0000000 +N D + 0.550000D+00 1.0000000 +N F + 0.102000D+01 1.0000000 +end +basis "O_pcSseg-2" SPHERICAL +O S + 0.135887D+05 0.665492D-03 + 0.203847D+04 0.514222D-02 + 0.464041D+03 0.263472D-01 + 0.131339D+03 0.101500D+00 + 0.425340D+02 0.285877D+00 + 0.150429D+02 0.500000D+00 + 0.546616D+01 0.368211D+00 +O S + 0.100915D+02 -0.100084D+00 + 0.110429D+01 0.500000D+00 +O S + 0.448082D+00 1.0000000 +O S + 0.175325D+00 1.0000000 +O P + 0.395343D+03 0.372569D-02 + 0.608220D+02 0.675195D-01 + 0.140332D+02 0.500000D+00 +O P + 0.418244D+01 1.0000000 +O P + 0.142490D+01 1.0000000 +O P + 0.478741D+00 1.0000000 +O P + 0.146257D+00 1.0000000 +O D + 0.220000D+01 1.0000000 +O D + 0.650000D+00 1.0000000 +O F + 0.110000D+01 1.0000000 +end +basis "F_pcSseg-2" SPHERICAL +F S + 0.174507D+05 0.655972D-03 + 0.261768D+04 0.506944D-02 + 0.595857D+03 0.259899D-01 + 0.168651D+03 0.100353D+00 + 0.546654D+02 0.284095D+00 + 0.193717D+02 0.500000D+00 + 0.706202D+01 0.370721D+00 +F S + 0.131197D+02 -0.101997D+00 + 0.145046D+01 0.500000D+00 +F S + 0.588255D+00 1.0000000 +F S + 0.227960D+00 1.0000000 +F P + 0.506615D+03 0.369470D-02 + 0.779407D+02 0.673420D-01 + 0.180425D+02 0.500000D+00 +F P + 0.542342D+01 1.0000000 +F P + 0.184876D+01 1.0000000 +F P + 0.617455D+00 1.0000000 +F P + 0.185496D+00 1.0000000 +F D + 0.280000D+01 1.0000000 +F D + 0.800000D+00 1.0000000 +F F + 0.120000D+01 1.0000000 +end +basis "Ne_pcSseg-2" SPHERICAL +Ne S + 0.217224D+05 0.651348D-03 + 0.325842D+04 0.503391D-02 + 0.741722D+03 0.258151D-01 + 0.209944D+03 0.998321D-01 + 0.680916D+02 0.283541D+00 + 0.241760D+02 0.500000D+00 + 0.884214D+01 0.371672D+00 +Ne S + 0.165667D+02 -0.102833D+00 + 0.183862D+01 0.500000D+00 +Ne S + 0.740431D+00 1.0000000 +Ne S + 0.283937D+00 1.0000000 +Ne P + 0.632683D+03 0.367534D-02 + 0.973358D+02 0.672693D-01 + 0.226052D+02 0.500000D+00 +Ne P + 0.683524D+01 1.0000000 +Ne P + 0.233071D+01 1.0000000 +Ne P + 0.775470D+00 1.0000000 +Ne P + 0.230572D+00 1.0000000 +Ne D + 0.300000D+01 1.0000000 +Ne D + 0.850000D+00 1.0000000 +Ne F + 0.130000D+01 1.0000000 +end +basis "Na_pcSseg-2" SPHERICAL +Na S + 0.570255D+05 0.257591D-03 + 0.854710D+04 0.199792D-02 + 0.194516D+04 0.103946D-01 + 0.550737D+03 0.422553D-01 + 0.179362D+03 0.137082D+00 + 0.643703D+02 0.329261D+00 + 0.247211D+02 0.500000D+00 + 0.962704D+01 0.312399D+00 +Na S + 0.547955D+02 -0.274204D-01 + 0.162859D+02 -0.124741D+00 + 0.249115D+01 0.500000D+00 +Na S + 0.102140D+01 0.500000D+00 + 0.414410D+00 0.217447D+00 +Na S + 0.626192D-01 1.0000000 +Na S + 0.223001D-01 1.0000000 +Na P + 0.149586D+04 0.272941D-03 + 0.230133D+03 0.528054D-02 + 0.541082D+02 0.427445D-01 + 0.173774D+02 0.179351D+00 + 0.630965D+01 0.500000D+00 +Na P + 0.240664D+01 1.0000000 +Na P + 0.901852D+00 1.0000000 +Na P + 0.314401D+00 1.0000000 +Na P + 0.121000D+00 1.0000000 +Na P + 0.390000D-01 1.0000000 +Na D + 0.240000D+00 1.0000000 +end +basis "Mg_pcSseg-2" SPHERICAL +Mg S + 0.696037D+05 0.249938D-03 + 0.104340D+05 0.193826D-02 + 0.237475D+04 0.100873D-01 + 0.672334D+03 0.410647D-01 + 0.218958D+03 0.133776D+00 + 0.786250D+02 0.323983D+00 + 0.302141D+02 0.500000D+00 + 0.117909D+02 0.321048D+00 +Mg S + 0.650711D+02 -0.303312D-01 + 0.194626D+02 -0.136074D+00 + 0.312938D+01 0.500000D+00 +Mg S + 0.137154D+01 0.500000D+00 + 0.593539D+00 0.251494D+00 +Mg S + 0.115034D+00 1.0000000 +Mg S + 0.403001D-01 1.0000000 +Mg P + 0.200791D+04 0.248588D-03 + 0.308909D+03 0.484295D-02 + 0.728662D+02 0.396686D-01 + 0.234913D+02 0.172313D+00 + 0.856264D+01 0.500000D+00 +Mg P + 0.330686D+01 1.0000000 +Mg P + 0.126930D+01 1.0000000 +Mg P + 0.461127D+00 1.0000000 +Mg P + 0.177000D+00 1.0000000 +Mg P + 0.570000D-01 1.0000000 +Mg D + 0.300000D+00 1.0000000 +end +basis "Al_pcSseg-2" SPHERICAL +Al S + 0.839274D+05 0.242074D-03 + 0.125804D+05 0.187754D-02 + 0.286321D+04 0.977428D-02 + 0.810706D+03 0.398312D-01 + 0.264112D+03 0.130207D+00 + 0.949268D+02 0.318113D+00 + 0.364995D+02 0.500000D+00 + 0.142827D+02 0.331638D+00 +Al S + 0.760843D+02 -0.355976D-01 + 0.228714D+02 -0.157459D+00 + 0.392618D+01 0.500000D+00 +Al S + 0.185489D+01 0.500000D+00 + 0.827606D+00 0.302793D+00 +Al S + 0.180476D+00 1.0000000 +Al S + 0.638966D-01 1.0000000 +Al P + 0.378974D+04 0.180338D-03 + 0.583037D+03 0.357843D-02 + 0.138324D+03 0.305449D-01 + 0.443025D+02 0.152119D+00 + 0.162330D+02 0.500000D+00 +Al P + 0.652504D+01 1.0000000 +Al P + 0.267993D+01 1.0000000 +Al P + 0.108701D+01 1.0000000 +Al P + 0.402501D+00 1.0000000 +Al P + 0.135831D+00 1.0000000 +Al P + 0.424048D-01 1.0000000 +Al D + 0.147000D+01 1.0000000 +Al D + 0.330000D+00 1.0000000 +Al F + 0.480000D+00 1.0000000 +end +basis "Si_pcSseg-2" SPHERICAL +Si S + 0.995986D+05 0.235588D-03 + 0.149299D+05 0.182721D-02 + 0.339814D+04 0.951418D-02 + 0.962168D+03 0.388158D-01 + 0.313440D+03 0.127326D+00 + 0.112687D+03 0.313518D+00 + 0.433391D+02 0.500000D+00 + 0.170040D+02 0.340376D+00 +Si S + 0.884010D+02 -0.404747D-01 + 0.266705D+02 -0.178127D+00 + 0.479782D+01 0.500000D+00 +Si S + 0.239308D+01 0.500000D+00 + 0.108252D+01 0.337214D+00 +Si S + 0.252368D+00 1.0000000 +Si S + 0.891157D-01 1.0000000 +Si P + 0.441402D+04 0.179452D-03 + 0.679081D+03 0.356320D-02 + 0.161116D+03 0.304761D-01 + 0.517176D+02 0.151465D+00 + 0.189959D+02 0.500000D+00 +Si P + 0.763763D+01 1.0000000 +Si P + 0.314163D+01 1.0000000 +Si P + 0.127497D+01 1.0000000 +Si P + 0.436239D+00 1.0000000 +Si P + 0.161952D+00 1.0000000 +Si P + 0.551617D-01 1.0000000 +Si D + 0.168000D+01 1.0000000 +Si D + 0.380000D+00 1.0000000 +Si F + 0.540000D+00 1.0000000 +end +basis "P_pcSseg-2" SPHERICAL +P S + 0.116396D+06 0.230756D-03 + 0.174474D+05 0.178984D-02 + 0.397119D+04 0.932119D-02 + 0.112446D+04 0.380570D-01 + 0.366356D+03 0.125137D+00 + 0.131764D+03 0.310000D+00 + 0.507006D+02 0.500000D+00 + 0.199443D+02 0.347533D+00 +P S + 0.101869D+03 -0.447237D-01 + 0.308223D+02 -0.196557D+00 + 0.573851D+01 0.500000D+00 +P S + 0.296957D+01 0.500000D+00 + 0.135323D+01 0.355135D+00 +P S + 0.332109D+00 1.0000000 +P S + 0.116229D+00 1.0000000 +P P + 0.539677D+04 0.173219D-03 + 0.830272D+03 0.344694D-02 + 0.196980D+03 0.297002D-01 + 0.632378D+02 0.149424D+00 + 0.233240D+02 0.500000D+00 +P P + 0.942840D+01 1.0000000 +P P + 0.391512D+01 1.0000000 +P P + 0.161072D+01 1.0000000 +P P + 0.564105D+00 1.0000000 +P P + 0.212996D+00 1.0000000 +P P + 0.737922D-01 1.0000000 +P D + 0.189000D+01 1.0000000 +P D + 0.430000D+00 1.0000000 +P F + 0.600000D+00 1.0000000 +end +basis "S_pcSseg-2" SPHERICAL +S S + 0.134694D+06 0.226242D-03 + 0.201892D+05 0.175499D-02 + 0.459509D+04 0.914199D-02 + 0.130110D+04 0.373534D-01 + 0.423913D+03 0.123114D+00 + 0.152492D+03 0.306788D+00 + 0.586947D+02 0.500000D+00 + 0.231478D+02 0.354378D+00 +S S + 0.116301D+03 -0.492657D-01 + 0.352778D+02 -0.216284D+00 + 0.678187D+01 0.500000D+00 +S S + 0.360509D+01 0.500000D+00 + 0.164851D+01 0.366080D+00 +S S + 0.421578D+00 1.0000000 +S S + 0.147513D+00 1.0000000 +S P + 0.632559D+04 0.170182D-03 + 0.973167D+03 0.339092D-02 + 0.230880D+03 0.293300D-01 + 0.741907D+02 0.148226D+00 + 0.274377D+02 0.500000D+00 +S P + 0.111191D+02 1.0000000 +S P + 0.464525D+01 1.0000000 +S P + 0.193426D+01 1.0000000 +S P + 0.690874D+00 1.0000000 +S P + 0.257422D+00 1.0000000 +S P + 0.872919D-01 1.0000000 +S D + 0.210000D+01 1.0000000 +S D + 0.480000D+00 1.0000000 +S F + 0.660000D+00 1.0000000 +end +basis "Cl_pcSseg-2" SPHERICAL +Cl S + 0.154220D+06 0.222552D-03 + 0.231168D+05 0.172635D-02 + 0.526155D+04 0.899400D-02 + 0.148983D+04 0.367704D-01 + 0.485433D+03 0.121426D+00 + 0.174650D+03 0.304112D+00 + 0.672443D+02 0.500000D+00 + 0.265807D+02 0.360279D+00 +Cl S + 0.131809D+03 -0.532552D-01 + 0.400649D+02 -0.233840D+00 + 0.789954D+01 0.500000D+00 +Cl S + 0.427902D+01 0.500000D+00 + 0.196222D+01 0.370387D+00 +Cl S + 0.520373D+00 1.0000000 +Cl S + 0.181528D+00 1.0000000 +Cl P + 0.741302D+04 0.166670D-03 + 0.114047D+04 0.332484D-02 + 0.270577D+03 0.288795D-01 + 0.869995D+02 0.146852D+00 + 0.322608D+02 0.500000D+00 +Cl P + 0.131119D+02 1.0000000 +Cl P + 0.551150D+01 1.0000000 +Cl P + 0.231988D+01 1.0000000 +Cl P + 0.852124D+00 1.0000000 +Cl P + 0.318523D+00 1.0000000 +Cl P + 0.107559D+00 1.0000000 +Cl D + 0.231000D+01 1.0000000 +Cl D + 0.520000D+00 1.0000000 +Cl F + 0.720000D+00 1.0000000 +end +basis "Ar_pcSseg-2" SPHERICAL +Ar S + 0.175172D+06 0.219223D-03 + 0.262562D+05 0.170070D-02 + 0.597558D+04 0.886304D-02 + 0.169176D+04 0.362636D-01 + 0.551167D+03 0.119972D+00 + 0.198314D+03 0.301812D+00 + 0.763832D+02 0.500000D+00 + 0.302612D+02 0.365739D+00 +Ar S + 0.148256D+03 -0.570393D-01 + 0.451503D+02 -0.250410D+00 + 0.910859D+01 0.500000D+00 +Ar S + 0.499306D+01 0.500000D+00 + 0.229305D+01 0.369284D+00 +Ar S + 0.628039D+00 1.0000000 +Ar S + 0.217830D+00 1.0000000 +Ar P + 0.856057D+04 0.163874D-03 + 0.131701D+04 0.327250D-02 + 0.312443D+03 0.285232D-01 + 0.100521D+03 0.145713D+00 + 0.373558D+02 0.500000D+00 +Ar P + 0.152191D+02 1.0000000 +Ar P + 0.643204D+01 1.0000000 +Ar P + 0.273173D+01 1.0000000 +Ar P + 0.102805D+01 1.0000000 +Ar P + 0.385909D+00 1.0000000 +Ar P + 0.130193D+00 1.0000000 +Ar D + 0.252000D+01 1.0000000 +Ar D + 0.570000D+00 1.0000000 +Ar F + 0.780000D+00 1.0000000 +end +basis "K_pcSseg-2" SPHERICAL +K S + 0.647791D+06 0.577241D-04 + 0.970709D+05 0.448348D-03 + 0.221002D+05 0.235128D-02 + 0.626057D+04 0.984583D-02 + 0.204210D+04 0.349313D-01 + 0.736856D+03 0.105856D+00 + 0.287335D+03 0.261318D+00 + 0.117248D+03 0.487278D+00 + 0.495592D+02 0.500000D+00 + 0.214132D+02 0.175350D+00 +K S + 0.178602D+03 -0.202818D-01 + 0.538338D+02 -0.989816D-01 + 0.787066D+01 0.500000D+00 + 0.312183D+01 0.502103D+00 +K S + 0.476724D+01 -0.139943D+00 + 0.707862D+00 0.500000D+00 +K S + 0.278572D+00 1.0000000 +K S + 0.473982D-01 1.0000000 +K S + 0.187696D-01 1.0000000 +K P + 0.103321D+05 0.157579D-03 + 0.158956D+04 0.315330D-02 + 0.377028D+03 0.276833D-01 + 0.121236D+03 0.143378D+00 + 0.452140D+02 0.500000D+00 +K P + 0.185137D+02 1.0000000 +K P + 0.788510D+01 1.0000000 +K P + 0.338335D+01 1.0000000 +K P + 0.131652D+01 1.0000000 +K P + 0.519238D+00 1.0000000 +K P + 0.187619D+00 1.0000000 +K P + 0.404000D-01 1.0000000 +K D + 0.103178D+02 0.115873D+00 + 0.268886D+01 0.500000D+00 +K D + 0.829610D+00 1.0000000 +K D + 0.238395D+00 1.0000000 +K D + 0.622820D-01 1.0000000 +end +basis "Ca_pcSseg-2" SPHERICAL +Ca S + 0.719889D+06 0.575931D-04 + 0.107869D+06 0.447381D-03 + 0.245557D+05 0.234667D-02 + 0.695581D+04 0.982670D-02 + 0.226901D+04 0.348624D-01 + 0.818948D+03 0.105644D+00 + 0.319542D+03 0.260883D+00 + 0.130480D+03 0.486828D+00 + 0.552702D+02 0.500000D+00 + 0.239661D+02 0.177212D+00 +Ca S + 0.197327D+03 -0.208417D-01 + 0.596741D+02 -0.100875D+00 + 0.890333D+01 0.500000D+00 + 0.358432D+01 0.508294D+00 +Ca S + 0.544564D+01 -0.144056D+00 + 0.846209D+00 0.500000D+00 +Ca S + 0.354035D+00 1.0000000 +Ca S + 0.779394D-01 1.0000000 +Ca S + 0.300052D-01 1.0000000 +Ca P + 0.121637D+05 0.153288D-03 + 0.187134D+04 0.307234D-02 + 0.443780D+03 0.271122D-01 + 0.142716D+03 0.141656D+00 + 0.533905D+02 0.500000D+00 +Ca P + 0.219430D+02 1.0000000 +Ca P + 0.940029D+01 1.0000000 +Ca P + 0.406641D+01 1.0000000 +Ca P + 0.162114D+01 1.0000000 +Ca P + 0.661176D+00 1.0000000 +Ca P + 0.250611D+00 1.0000000 +Ca P + 0.541000D-01 1.0000000 +Ca D + 0.132089D+02 0.110993D+00 + 0.350108D+01 0.500000D+00 +Ca D + 0.110007D+01 1.0000000 +Ca D + 0.327669D+00 1.0000000 +Ca D + 0.878047D-01 1.0000000 +end +basis "Sc_pcSseg-2" SPHERICAL +Sc S + 0.797633D+06 0.572425D-04 + 0.119508D+06 0.444726D-03 + 0.272016D+05 0.233324D-02 + 0.770430D+04 0.977268D-02 + 0.251289D+04 0.346820D-01 + 0.906909D+03 0.105167D+00 + 0.353883D+03 0.260030D+00 + 0.144515D+03 0.486048D+00 + 0.612757D+02 0.500000D+00 + 0.266262D+02 0.178171D+00 +Sc S + 0.217864D+03 -0.210946D-01 + 0.660232D+02 -0.101875D+00 + 0.996652D+01 0.500000D+00 + 0.405201D+01 0.506071D+00 +Sc S + 0.621185D+01 -0.147472D+00 + 0.979994D+00 0.500000D+00 +Sc S + 0.410762D+00 1.0000000 +Sc S + 0.913186D-01 1.0000000 +Sc S + 0.340663D-01 1.0000000 +Sc P + 0.138241D+05 0.151018D-03 + 0.212678D+04 0.302941D-02 + 0.504300D+03 0.268087D-01 + 0.162237D+03 0.140645D+00 + 0.607952D+02 0.500000D+00 +Sc P + 0.250348D+02 1.0000000 +Sc P + 0.107664D+02 1.0000000 +Sc P + 0.468553D+01 1.0000000 +Sc P + 0.189256D+01 1.0000000 +Sc P + 0.776543D+00 1.0000000 +Sc P + 0.295728D+00 1.0000000 +Sc P + 0.640000D-01 1.0000000 +Sc D + 0.761641D+02 0.359962D-02 + 0.225426D+02 0.260891D-01 + 0.826346D+01 0.107545D+00 + 0.321075D+01 0.292687D+00 + 0.133164D+01 0.500000D+00 +Sc D + 0.539611D+00 1.0000000 +Sc D + 0.204300D+00 1.0000000 +Sc D + 0.693535D-01 1.0000000 +Sc F + 0.220600D+01 1.0000000 +Sc F + 0.490000D+00 1.0000000 +Sc G + 0.111800D+01 1.0000000 +end +basis "Ti_pcSseg-2" SPHERICAL +Ti S + 0.879065D+06 0.569222D-04 + 0.131712D+06 0.442220D-03 + 0.299827D+05 0.231958D-02 + 0.849373D+04 0.971291D-02 + 0.277098D+04 0.344680D-01 + 0.100020D+04 0.104576D+00 + 0.390333D+03 0.258918D+00 + 0.159406D+03 0.484947D+00 + 0.676457D+02 0.500000D+00 + 0.294455D+02 0.179242D+00 +Ti S + 0.239536D+03 -0.213008D-01 + 0.727215D+02 -0.102736D+00 + 0.110897D+02 0.500000D+00 + 0.454562D+01 0.503853D+00 +Ti S + 0.702256D+01 -0.149807D+00 + 0.112070D+01 0.500000D+00 +Ti S + 0.470222D+00 1.0000000 +Ti S + 0.103560D+00 1.0000000 +Ti S + 0.379535D-01 1.0000000 +Ti P + 0.155564D+05 0.149203D-03 + 0.239329D+04 0.299484D-02 + 0.567473D+03 0.265607D-01 + 0.182637D+03 0.139786D+00 + 0.685365D+02 0.500000D+00 +Ti P + 0.282683D+02 1.0000000 +Ti P + 0.121977D+02 1.0000000 +Ti P + 0.533570D+01 1.0000000 +Ti P + 0.217806D+01 1.0000000 +Ti P + 0.896533D+00 1.0000000 +Ti P + 0.342749D+00 1.0000000 +Ti P + 0.740000D-01 1.0000000 +Ti D + 0.867152D+02 0.368368D-02 + 0.256907D+02 0.269930D-01 + 0.948176D+01 0.110589D+00 + 0.372458D+01 0.299300D+00 + 0.155439D+01 0.500000D+00 +Ti D + 0.634201D+00 1.0000000 +Ti D + 0.245141D+00 1.0000000 +Ti D + 0.857681D-01 1.0000000 +Ti F + 0.242600D+01 1.0000000 +Ti F + 0.539000D+00 1.0000000 +Ti G + 0.122900D+01 1.0000000 +end +basis "V_pcSseg-2" SPHERICAL +V S + 0.966376D+06 0.564709D-04 + 0.144796D+06 0.438708D-03 + 0.329593D+05 0.230155D-02 + 0.933557D+04 0.964042D-02 + 0.304514D+04 0.342245D-01 + 0.109903D+04 0.103916D+00 + 0.428868D+03 0.257705D+00 + 0.175107D+03 0.483797D+00 + 0.743445D+02 0.500000D+00 + 0.324051D+02 0.180128D+00 +V S + 0.262419D+03 -0.214497D-01 + 0.797892D+02 -0.103423D+00 + 0.122688D+02 0.500000D+00 + 0.506270D+01 0.500972D+00 +V S + 0.788301D+01 -0.151917D+00 + 0.126718D+01 0.500000D+00 +V S + 0.529848D+00 1.0000000 +V S + 0.114969D+00 1.0000000 +V S + 0.412485D-01 1.0000000 +V P + 0.173111D+05 0.147762D-03 + 0.266324D+04 0.296742D-02 + 0.631440D+03 0.263625D-01 + 0.203292D+03 0.139081D+00 + 0.763570D+02 0.500000D+00 +V P + 0.315280D+02 1.0000000 +V P + 0.136411D+02 1.0000000 +V P + 0.599327D+01 1.0000000 +V P + 0.246614D+01 1.0000000 +V P + 0.101550D+01 1.0000000 +V P + 0.388384D+00 1.0000000 +V P + 0.840000D-01 1.0000000 +V D + 0.100963D+03 0.356988D-02 + 0.299446D+02 0.266759D-01 + 0.110787D+02 0.111023D+00 + 0.438654D+01 0.300178D+00 + 0.184391D+01 0.500000D+00 +V D + 0.757398D+00 1.0000000 +V D + 0.294204D+00 1.0000000 +V D + 0.102923D+00 1.0000000 +V F + 0.266900D+01 1.0000000 +V F + 0.593000D+00 1.0000000 +V G + 0.135200D+01 1.0000000 +end +basis "Cr_pcSseg-2" SPHERICAL +Cr S + 0.105578D+07 0.561852D-04 + 0.158233D+06 0.436231D-03 + 0.360369D+05 0.228693D-02 + 0.102105D+05 0.957723D-02 + 0.333175D+04 0.339877D-01 + 0.120272D+04 0.103261D+00 + 0.469319D+03 0.256507D+00 + 0.191572D+03 0.482694D+00 + 0.813582D+02 0.500000D+00 + 0.355019D+02 0.180829D+00 +Cr S + 0.286449D+03 -0.215684D-01 + 0.872108D+02 -0.104016D+00 + 0.135063D+02 0.500000D+00 + 0.560528D+01 0.498139D+00 +Cr S + 0.879047D+01 -0.153678D+00 + 0.142060D+01 0.500000D+00 +Cr S + 0.591593D+00 1.0000000 +Cr S + 0.126382D+00 1.0000000 +Cr S + 0.444369D-01 1.0000000 +Cr P + 0.190835D+05 0.146814D-03 + 0.293592D+04 0.294844D-02 + 0.696153D+03 0.262245D-01 + 0.224212D+03 0.138567D+00 + 0.842851D+02 0.500000D+00 +Cr P + 0.348373D+02 1.0000000 +Cr P + 0.151112D+02 1.0000000 +Cr P + 0.666613D+01 1.0000000 +Cr P + 0.276237D+01 1.0000000 +Cr P + 0.113720D+01 1.0000000 +Cr P + 0.434848D+00 1.0000000 +Cr P + 0.930000D-01 1.0000000 +Cr D + 0.114246D+03 0.356296D-02 + 0.339124D+02 0.269366D-01 + 0.125881D+02 0.112605D+00 + 0.502053D+01 0.302894D+00 + 0.211973D+01 0.500000D+00 +Cr D + 0.872892D+00 1.0000000 +Cr D + 0.338660D+00 1.0000000 +Cr D + 0.117607D+00 1.0000000 +Cr F + 0.293600D+01 1.0000000 +Cr F + 0.652000D+00 1.0000000 +Cr G + 0.148800D+01 1.0000000 +end +basis "Mn_pcSseg-2" SPHERICAL +Mn S + 0.115242D+07 0.557348D-04 + 0.172646D+06 0.433038D-03 + 0.393014D+05 0.227142D-02 + 0.111335D+05 0.951333D-02 + 0.363206D+04 0.337815D-01 + 0.131095D+04 0.102690D+00 + 0.511533D+03 0.255432D+00 + 0.208759D+03 0.481706D+00 + 0.886802D+02 0.500000D+00 + 0.387341D+02 0.181418D+00 +Mn S + 0.311597D+03 -0.216728D-01 + 0.949781D+02 -0.104560D+00 + 0.148044D+02 0.500000D+00 + 0.617424D+01 0.495636D+00 +Mn S + 0.974484D+01 -0.154998D+00 + 0.158020D+01 0.500000D+00 +Mn S + 0.654790D+00 1.0000000 +Mn S + 0.136944D+00 1.0000000 +Mn S + 0.473081D-01 1.0000000 +Mn P + 0.209333D+05 0.145947D-03 + 0.322051D+04 0.293252D-02 + 0.763621D+03 0.261057D-01 + 0.246081D+03 0.138076D+00 + 0.925786D+02 0.500000D+00 +Mn P + 0.382924D+02 1.0000000 +Mn P + 0.166422D+02 1.0000000 +Mn P + 0.736624D+01 1.0000000 +Mn P + 0.306909D+01 1.0000000 +Mn P + 0.126225D+01 1.0000000 +Mn P + 0.482148D+00 1.0000000 +Mn P + 0.104000D+00 1.0000000 +Mn D + 0.128366D+03 0.355201D-02 + 0.381398D+02 0.271236D-01 + 0.142040D+02 0.113745D+00 + 0.570276D+01 0.305101D+00 + 0.241883D+01 0.500000D+00 +Mn D + 0.100046D+01 1.0000000 +Mn D + 0.390343D+00 1.0000000 +Mn D + 0.136154D+00 1.0000000 +Mn F + 0.323000D+01 1.0000000 +Mn F + 0.718000D+00 1.0000000 +Mn G + 0.163600D+01 1.0000000 +end +basis "Fe_pcSseg-2" SPHERICAL +Fe S + 0.125109D+07 0.554217D-04 + 0.187468D+06 0.430496D-03 + 0.426808D+05 0.225762D-02 + 0.120944D+05 0.945148D-02 + 0.394613D+04 0.335719D-01 + 0.142408D+04 0.102139D+00 + 0.555654D+03 0.254319D+00 + 0.226756D+03 0.480553D+00 + 0.963509D+02 0.500000D+00 + 0.421175D+02 0.182033D+00 +Fe S + 0.337964D+03 -0.217328D-01 + 0.103115D+03 -0.104961D+00 + 0.161554D+02 0.500000D+00 + 0.676655D+01 0.492544D+00 +Fe S + 0.107408D+02 -0.156303D+00 + 0.174924D+01 0.500000D+00 +Fe S + 0.723676D+00 1.0000000 +Fe S + 0.147144D+00 1.0000000 +Fe S + 0.503219D-01 1.0000000 +Fe P + 0.229882D+05 0.144814D-03 + 0.353664D+04 0.291133D-02 + 0.838525D+03 0.259516D-01 + 0.270290D+03 0.137525D+00 + 0.101765D+03 0.500000D+00 +Fe P + 0.421322D+02 1.0000000 +Fe P + 0.183468D+02 1.0000000 +Fe P + 0.814542D+01 1.0000000 +Fe P + 0.341430D+01 1.0000000 +Fe P + 0.140582D+01 1.0000000 +Fe P + 0.536946D+00 1.0000000 +Fe P + 0.115000D+00 1.0000000 +Fe D + 0.138959D+03 0.370345D-02 + 0.413072D+02 0.283291D-01 + 0.154127D+02 0.118130D+00 + 0.620755D+01 0.312365D+00 + 0.262638D+01 0.500000D+00 +Fe D + 0.107913D+01 1.0000000 +Fe D + 0.414919D+00 1.0000000 +Fe D + 0.141420D+00 1.0000000 +Fe F + 0.355300D+01 1.0000000 +Fe F + 0.789000D+00 1.0000000 +Fe G + 0.180000D+01 1.0000000 +end +basis "Co_pcSseg-2" SPHERICAL +Co S + 0.135289D+07 0.552106D-04 + 0.202649D+06 0.429114D-03 + 0.461193D+05 0.225142D-02 + 0.130671D+05 0.942447D-02 + 0.426489D+04 0.334511D-01 + 0.154007D+04 0.101724D+00 + 0.601171D+03 0.253498D+00 + 0.245334D+03 0.479825D+00 + 0.104272D+03 0.500000D+00 + 0.456188D+02 0.182386D+00 +Co S + 0.365437D+03 -0.217877D-01 + 0.111596D+03 -0.105341D+00 + 0.175670D+02 0.500000D+00 + 0.738548D+01 0.489844D+00 +Co S + 0.117838D+02 -0.157476D+00 + 0.192535D+01 0.500000D+00 +Co S + 0.794337D+00 1.0000000 +Co S + 0.156762D+00 1.0000000 +Co S + 0.529833D-01 1.0000000 +Co P + 0.251394D+05 0.143650D-03 + 0.386761D+04 0.288854D-02 + 0.916901D+03 0.257848D-01 + 0.295563D+03 0.136951D+00 + 0.111320D+03 0.500000D+00 +Co P + 0.461125D+02 1.0000000 +Co P + 0.201107D+02 1.0000000 +Co P + 0.895122D+01 1.0000000 +Co P + 0.376995D+01 1.0000000 +Co P + 0.155269D+01 1.0000000 +Co P + 0.592631D+00 1.0000000 +Co P + 0.127000D+00 1.0000000 +Co D + 0.153018D+03 0.373669D-02 + 0.455070D+02 0.287907D-01 + 0.170026D+02 0.120441D+00 + 0.687390D+01 0.316031D+00 + 0.291423D+01 0.500000D+00 +Co D + 0.119883D+01 1.0000000 +Co D + 0.460853D+00 1.0000000 +Co D + 0.156963D+00 1.0000000 +Co F + 0.390800D+01 1.0000000 +Co F + 0.868000D+00 1.0000000 +Co G + 0.198000D+01 1.0000000 +end +basis "Ni_pcSseg-2" SPHERICAL +Ni S + 0.145964D+07 0.549902D-04 + 0.218650D+06 0.427328D-03 + 0.497684D+05 0.224187D-02 + 0.140979D+05 0.939086D-02 + 0.459938D+04 0.333526D-01 + 0.166038D+04 0.101485D+00 + 0.648037D+03 0.253088D+00 + 0.264462D+03 0.479451D+00 + 0.112452D+03 0.500000D+00 + 0.492460D+02 0.182629D+00 +Ni S + 0.393934D+03 -0.218452D-01 + 0.120409D+03 -0.105698D+00 + 0.190393D+02 0.500000D+00 + 0.803120D+01 0.487502D+00 +Ni S + 0.128739D+02 -0.158443D+00 + 0.210866D+01 0.500000D+00 +Ni S + 0.867313D+00 1.0000000 +Ni S + 0.166822D+00 1.0000000 +Ni S + 0.557084D-01 1.0000000 +Ni P + 0.272976D+05 0.142951D-03 + 0.419963D+04 0.287547D-02 + 0.995623D+03 0.256879D-01 + 0.321064D+03 0.136559D+00 + 0.121005D+03 0.500000D+00 +Ni P + 0.501567D+02 1.0000000 +Ni P + 0.219057D+02 1.0000000 +Ni P + 0.977309D+01 1.0000000 +Ni P + 0.413289D+01 1.0000000 +Ni P + 0.170214D+01 1.0000000 +Ni P + 0.649314D+00 1.0000000 +Ni P + 0.139000D+00 1.0000000 +Ni D + 0.167608D+03 0.376447D-02 + 0.498724D+02 0.291796D-01 + 0.186628D+02 0.122307D+00 + 0.757032D+01 0.319017D+00 + 0.321312D+01 0.500000D+00 +Ni D + 0.132173D+01 1.0000000 +Ni D + 0.507180D+00 1.0000000 +Ni D + 0.172000D+00 1.0000000 +Ni F + 0.429900D+01 1.0000000 +Ni F + 0.955000D+00 1.0000000 +Ni G + 0.217800D+01 1.0000000 +end +basis "Cu_pcSseg-2" SPHERICAL +Cu S + 0.156898D+07 0.548616D-04 + 0.234997D+06 0.426507D-03 + 0.534834D+05 0.223744D-02 + 0.151514D+05 0.937138D-02 + 0.494276D+04 0.332979D-01 + 0.178375D+04 0.101401D+00 + 0.696084D+03 0.252934D+00 + 0.284127D+03 0.479312D+00 + 0.120875D+03 0.500000D+00 + 0.529882D+02 0.182677D+00 +Cu S + 0.423661D+03 -0.218877D-01 + 0.129583D+03 -0.106034D+00 + 0.205708D+02 0.500000D+00 + 0.870339D+01 0.485376D+00 +Cu S + 0.140110D+02 -0.159249D+00 + 0.229918D+01 0.500000D+00 +Cu S + 0.942775D+00 1.0000000 +Cu S + 0.177378D+00 1.0000000 +Cu S + 0.585209D-01 1.0000000 +Cu P + 0.295422D+05 0.142214D-03 + 0.454496D+04 0.286055D-02 + 0.107760D+04 0.255705D-01 + 0.347572D+03 0.136121D+00 + 0.131028D+03 0.500000D+00 +Cu P + 0.543268D+02 1.0000000 +Cu P + 0.237533D+02 1.0000000 +Cu P + 0.106190D+02 1.0000000 +Cu P + 0.450635D+01 1.0000000 +Cu P + 0.185556D+01 1.0000000 +Cu P + 0.707450D+00 1.0000000 +Cu P + 0.151000D+00 1.0000000 +Cu D + 0.182296D+03 0.380906D-02 + 0.542820D+02 0.296414D-01 + 0.203522D+02 0.124198D+00 + 0.828358D+01 0.321914D+00 + 0.351944D+01 0.500000D+00 +Cu D + 0.144713D+01 1.0000000 +Cu D + 0.553781D+00 1.0000000 +Cu D + 0.186592D+00 1.0000000 +Cu F + 0.472900D+01 1.0000000 +Cu F + 0.105100D+01 1.0000000 +Cu G + 0.239600D+01 1.0000000 +end +basis "Zn_pcSseg-2" SPHERICAL +Zn S + 0.168415D+07 0.545624D-04 + 0.252921D+06 0.422594D-03 + 0.575743D+05 0.222471D-02 + 0.162491D+05 0.937405D-02 + 0.528622D+04 0.333656D-01 + 0.190635D+04 0.101494D+00 + 0.744790D+03 0.252600D+00 + 0.304229D+03 0.479240D+00 + 0.129385D+03 0.500000D+00 + 0.567282D+02 0.181595D+00 +Zn S + 0.455362D+03 -0.217861D-01 + 0.139291D+03 -0.106012D+00 + 0.221270D+02 0.500000D+00 + 0.938317D+01 0.480571D+00 +Zn S + 0.151983D+02 -0.159702D+00 + 0.249502D+01 0.500000D+00 +Zn S + 0.102161D+01 1.0000000 +Zn S + 0.187767D+00 1.0000000 +Zn S + 0.612161D-01 1.0000000 +Zn P + 0.313731D+05 0.143655D-03 + 0.482663D+04 0.288521D-02 + 0.114667D+04 0.256714D-01 + 0.370856D+03 0.136080D+00 + 0.139991D+03 0.500000D+00 +Zn P + 0.580641D+02 1.0000000 +Zn P + 0.254145D+02 1.0000000 +Zn P + 0.113879D+02 1.0000000 +Zn P + 0.485069D+01 1.0000000 +Zn P + 0.199762D+01 1.0000000 +Zn P + 0.762326D+00 1.0000000 +Zn P + 0.164000D+00 1.0000000 +Zn D + 0.197567D+03 0.385054D-02 + 0.586413D+02 0.303452D-01 + 0.219399D+02 0.127453D+00 + 0.893691D+01 0.327380D+00 + 0.379829D+01 0.500000D+00 +Zn D + 0.156446D+01 1.0000000 +Zn D + 0.600207D+00 1.0000000 +Zn D + 0.202570D+00 1.0000000 +Zn F + 0.520100D+01 1.0000000 +Zn F + 0.115600D+01 1.0000000 +Zn G + 0.263500D+01 1.0000000 +end +basis "Ga_pcSseg-2" SPHERICAL +Ga S + 0.180505D+07 0.543298D-04 + 0.270366D+06 0.422268D-03 + 0.615411D+05 0.221517D-02 + 0.174327D+05 0.928164D-02 + 0.568551D+04 0.329994D-01 + 0.205171D+04 0.100534D+00 + 0.800936D+03 0.251086D+00 + 0.326977D+03 0.477296D+00 + 0.139204D+03 0.500000D+00 + 0.611113D+02 0.184145D+00 +Ga S + 0.485635D+03 -0.220742D-01 + 0.148805D+03 -0.106959D+00 + 0.238471D+02 0.500000D+00 + 0.101604D+02 0.484763D+00 +Ga S + 0.163921D+02 -0.161715D+00 + 0.272039D+01 0.500000D+00 +Ga S + 0.113879D+01 1.0000000 +Ga S + 0.240315D+00 1.0000000 +Ga S + 0.825281D-01 1.0000000 +Ga P + 0.420363D+05 0.132963D-03 + 0.646712D+04 0.268530D-02 + 0.153214D+04 0.242823D-01 + 0.494748D+03 0.131521D+00 + 0.188104D+03 0.500000D+00 +Ga P + 0.785990D+02 1.0000000 +Ga P + 0.346964D+02 1.0000000 +Ga P + 0.157313D+02 1.0000000 +Ga P + 0.704987D+01 1.0000000 +Ga P + 0.311078D+01 1.0000000 +Ga P + 0.129728D+01 1.0000000 +Ga P + 0.458200D+00 1.0000000 +Ga P + 0.147291D+00 1.0000000 +Ga P + 0.444410D-01 1.0000000 +Ga D + 0.239441D+03 0.299429D-02 + 0.713774D+02 0.241885D-01 + 0.268134D+02 0.106315D+00 + 0.110305D+02 0.284390D+00 + 0.477555D+01 0.462433D+00 + 0.201929D+01 0.500000D+00 +Ga D + 0.806636D+00 1.0000000 +Ga D + 0.290407D+00 1.0000000 +Ga D + 0.108000D+00 1.0000000 +Ga F + 0.360000D+00 1.0000000 +end +basis "Ge_pcSseg-2" SPHERICAL +Ge S + 0.192581D+07 0.542845D-04 + 0.288475D+06 0.421791D-03 + 0.656670D+05 0.221243D-02 + 0.186047D+05 0.926716D-02 + 0.606932D+04 0.329388D-01 + 0.219052D+04 0.100388D+00 + 0.854976D+03 0.250980D+00 + 0.348954D+03 0.477419D+00 + 0.148633D+03 0.500000D+00 + 0.653413D+02 0.184524D+00 +Ge S + 0.517915D+03 -0.222236D-01 + 0.158831D+03 -0.107623D+00 + 0.256015D+02 0.500000D+00 + 0.109542D+02 0.486716D+00 +Ge S + 0.176324D+02 -0.162918D+00 + 0.295369D+01 0.500000D+00 +Ge S + 0.126578D+01 1.0000000 +Ge S + 0.296515D+00 1.0000000 +Ge S + 0.104184D+00 1.0000000 +Ge P + 0.462453D+05 0.131563D-03 + 0.711466D+04 0.265823D-02 + 0.168542D+04 0.240771D-01 + 0.544413D+03 0.130707D+00 + 0.207170D+03 0.500000D+00 +Ge P + 0.866281D+02 1.0000000 +Ge P + 0.383058D+02 1.0000000 +Ge P + 0.174250D+02 1.0000000 +Ge P + 0.787580D+01 1.0000000 +Ge P + 0.349917D+01 1.0000000 +Ge P + 0.147875D+01 1.0000000 +Ge P + 0.533546D+00 1.0000000 +Ge P + 0.188229D+00 1.0000000 +Ge P + 0.604950D-01 1.0000000 +Ge D + 0.280364D+03 0.258502D-02 + 0.835811D+02 0.213830D-01 + 0.314352D+02 0.969136D-01 + 0.130386D+02 0.265376D+00 + 0.572274D+01 0.449235D+00 + 0.246971D+01 0.500000D+00 +Ge D + 0.101693D+01 1.0000000 +Ge D + 0.382289D+00 1.0000000 +Ge D + 0.141000D+00 1.0000000 +Ge F + 0.400000D+00 1.0000000 +end +basis "As_pcSseg-2" SPHERICAL +As S + 0.205788D+07 0.539326D-04 + 0.308298D+06 0.419114D-03 + 0.701575D+05 0.220001D-02 + 0.198658D+05 0.922219D-02 + 0.647855D+04 0.327896D-01 + 0.233791D+04 0.999782D-01 + 0.912442D+03 0.250211D+00 + 0.372372D+03 0.476576D+00 + 0.158700D+03 0.500000D+00 + 0.698379D+02 0.185617D+00 +As S + 0.551232D+03 -0.223663D-01 + 0.169178D+03 -0.108254D+00 + 0.274184D+02 0.500000D+00 + 0.117777D+02 0.488584D+00 +As S + 0.189177D+02 -0.163515D+00 + 0.319581D+01 0.500000D+00 +As S + 0.139883D+01 1.0000000 +As S + 0.355939D+00 1.0000000 +As S + 0.126297D+00 1.0000000 +As P + 0.494467D+05 0.131053D-03 + 0.760719D+04 0.264807D-02 + 0.180210D+04 0.239940D-01 + 0.582150D+03 0.130389D+00 + 0.221495D+03 0.500000D+00 +As P + 0.926243D+02 1.0000000 +As P + 0.409817D+02 1.0000000 +As P + 0.186580D+02 1.0000000 +As P + 0.843871D+01 1.0000000 +As P + 0.374674D+01 1.0000000 +As P + 0.158991D+01 1.0000000 +As P + 0.548443D+00 1.0000000 +As P + 0.210558D+00 1.0000000 +As P + 0.722323D-01 1.0000000 +As D + 0.325972D+03 0.224656D-02 + 0.972115D+02 0.189662D-01 + 0.366376D+02 0.881658D-01 + 0.153399D+02 0.246483D+00 + 0.682200D+01 0.434516D+00 + 0.300048D+01 0.500000D+00 +As D + 0.126872D+01 1.0000000 +As D + 0.493096D+00 1.0000000 +As D + 0.168000D+00 1.0000000 +As F + 0.440000D+00 1.0000000 +end +basis "Se_pcSseg-2" SPHERICAL +Se S + 0.219124D+07 0.537073D-04 + 0.328253D+06 0.417372D-03 + 0.747091D+05 0.219015D-02 + 0.211599D+05 0.917818D-02 + 0.690160D+04 0.326359D-01 + 0.249053D+04 0.995614D-01 + 0.971960D+03 0.249405D+00 + 0.396640D+03 0.475658D+00 + 0.169134D+03 0.500000D+00 + 0.744972D+02 0.186705D+00 +Se S + 0.585477D+03 -0.225142D-01 + 0.179834D+03 -0.108890D+00 + 0.293033D+02 0.500000D+00 + 0.126366D+02 0.490749D+00 +Se S + 0.202419D+02 -0.164466D+00 + 0.345418D+01 0.500000D+00 +Se S + 0.154388D+01 1.0000000 +Se S + 0.420398D+00 1.0000000 +Se S + 0.150466D+00 1.0000000 +Se P + 0.529949D+05 0.130570D-03 + 0.815306D+04 0.263899D-02 + 0.193147D+04 0.239231D-01 + 0.624108D+03 0.130090D+00 + 0.237551D+03 0.500000D+00 +Se P + 0.993955D+02 1.0000000 +Se P + 0.440304D+02 1.0000000 +Se P + 0.200829D+02 1.0000000 +Se P + 0.911160D+01 1.0000000 +Se P + 0.405828D+01 1.0000000 +Se P + 0.173905D+01 1.0000000 +Se P + 0.599085D+00 1.0000000 +Se P + 0.231741D+00 1.0000000 +Se P + 0.797542D-01 1.0000000 +Se D + 0.360796D+03 0.214351D-02 + 0.107648D+03 0.182546D-01 + 0.406505D+02 0.856880D-01 + 0.170987D+02 0.241842D+00 + 0.764399D+01 0.432173D+00 + 0.339115D+01 0.500000D+00 +Se D + 0.145411D+01 1.0000000 +Se D + 0.578129D+00 1.0000000 +Se D + 0.214000D+00 1.0000000 +Se F + 0.480000D+00 1.0000000 +end +basis "Br_pcSseg-2" SPHERICAL +Br S + 0.233198D+07 0.534072D-04 + 0.349325D+06 0.415050D-03 + 0.795047D+05 0.217809D-02 + 0.225101D+05 0.913481D-02 + 0.733894D+04 0.325008D-01 + 0.264761D+04 0.992022D-01 + 0.103317D+04 0.248709D+00 + 0.421565D+03 0.474938D+00 + 0.179831D+03 0.500000D+00 + 0.792767D+02 0.187549D+00 +Br S + 0.620820D+03 -0.226508D-01 + 0.190828D+03 -0.109491D+00 + 0.312500D+02 0.500000D+00 + 0.135265D+02 0.492770D+00 +Br S + 0.216101D+02 -0.165377D+00 + 0.372523D+01 0.500000D+00 +Br S + 0.169731D+01 1.0000000 +Br S + 0.489316D+00 1.0000000 +Br S + 0.175710D+00 1.0000000 +Br P + 0.577327D+05 0.129311D-03 + 0.888195D+04 0.261349D-02 + 0.210450D+04 0.237134D-01 + 0.680185D+03 0.129258D+00 + 0.258945D+03 0.500000D+00 +Br P + 0.108347D+03 1.0000000 +Br P + 0.480352D+02 1.0000000 +Br P + 0.219553D+02 1.0000000 +Br P + 0.100184D+02 1.0000000 +Br P + 0.448803D+01 1.0000000 +Br P + 0.194633D+01 1.0000000 +Br P + 0.689570D+00 1.0000000 +Br P + 0.269934D+00 1.0000000 +Br P + 0.936503D-01 1.0000000 +Br D + 0.400321D+03 0.202141D-02 + 0.119526D+03 0.173685D-01 + 0.452294D+02 0.824051D-01 + 0.191237D+02 0.235073D+00 + 0.860107D+01 0.427392D+00 + 0.385196D+01 0.500000D+00 +Br D + 0.167479D+01 1.0000000 +Br D + 0.678646D+00 1.0000000 +Br D + 0.252000D+00 1.0000000 +Br F + 0.530000D+00 1.0000000 +end +basis "Kr_pcSseg-2" SPHERICAL +Kr S + 0.247013D+07 0.532762D-04 + 0.370135D+06 0.413950D-03 + 0.842372D+05 0.217208D-02 + 0.238693D+05 0.909401D-02 + 0.778914D+04 0.323376D-01 + 0.281030D+04 0.987953D-01 + 0.109643D+04 0.247936D+00 + 0.447321D+03 0.474038D+00 + 0.190852D+03 0.500000D+00 + 0.841704D+02 0.188165D+00 +Kr S + 0.657249D+03 -0.227840D-01 + 0.202147D+03 -0.110102D+00 + 0.332638D+02 0.500000D+00 + 0.144514D+02 0.494984D+00 +Kr S + 0.230228D+02 -0.166412D+00 + 0.401057D+01 0.500000D+00 +Kr S + 0.186075D+01 1.0000000 +Kr S + 0.562711D+00 1.0000000 +Kr S + 0.201992D+00 1.0000000 +Kr P + 0.623770D+05 0.128304D-03 + 0.959647D+04 0.259484D-02 + 0.227236D+04 0.236024D-01 + 0.734155D+03 0.128908D+00 + 0.279692D+03 0.500000D+00 +Kr P + 0.117178D+03 1.0000000 +Kr P + 0.520469D+02 1.0000000 +Kr P + 0.238523D+02 1.0000000 +Kr P + 0.109457D+02 1.0000000 +Kr P + 0.493096D+01 1.0000000 +Kr P + 0.216236D+01 1.0000000 +Kr P + 0.785350D+00 1.0000000 +Kr P + 0.310893D+00 1.0000000 +Kr P + 0.108867D+00 1.0000000 +Kr D + 0.453952D+03 0.181637D-02 + 0.135589D+03 0.158172D-01 + 0.514270D+02 0.762691D-01 + 0.219099D+02 0.221208D+00 + 0.994607D+01 0.414855D+00 + 0.451746D+01 0.500000D+00 +Kr D + 0.200197D+01 1.0000000 +Kr D + 0.827666D+00 1.0000000 +Kr D + 0.308000D+00 1.0000000 +Kr F + 0.590000D+00 1.0000000 +end diff --git a/src/basis/libraries/pcsseg-3 b/src/basis/libraries/pcsseg-3 new file mode 100644 index 0000000000..3340f0aa5c --- /dev/null +++ b/src/basis/libraries/pcsseg-3 @@ -0,0 +1,2560 @@ +# pcSseg-3 EMSL Basis Set Exchange Library 9/22/15 11:32 AM +# Elements References +# -------- ---------- +# H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr: Frank Jensen, Segmented Contracted Basis Sets Optimized for Nuclear Magnetic Shielding, J. Chem. Theory Comp. 11, 132 (2015). +# + + + +basis "H_pcSseg-3" SPHERICAL +H S + 0.765363D+03 0.337953D-03 + 0.114768D+03 0.262513D-02 + 0.261385D+02 0.137591D-01 + 0.741801D+01 0.570930D-01 + 0.243212D+01 0.192568D+00 + 0.880001D+00 0.500000D+00 +H S + 0.338438D+00 1.0000000 +H S + 0.134045D+00 1.0000000 +H S + 0.520726D-01 1.0000000 +H P + 0.390000D+02 0.359880D-01 + 0.650000D+01 0.500000D+00 +H P + 0.155000D+01 1.0000000 +H P + 0.550000D+00 1.0000000 +H P + 0.200000D+00 1.0000000 +H D + 0.195000D+01 1.0000000 +H D + 0.650000D+00 1.0000000 +H F + 0.220000D+01 1.0000000 +end +basis "He_pcSseg-3" SPHERICAL +He S + 0.216842D+04 0.400235D-03 + 0.325139D+03 0.310446D-02 + 0.740268D+02 0.161687D-01 + 0.209838D+02 0.656967D-01 + 0.684741D+01 0.210258D+00 + 0.244009D+01 0.500000D+00 +He S + 0.902695D+00 1.0000000 +He S + 0.333189D+00 1.0000000 +He S + 0.124147D+00 1.0000000 +He P + 0.642000D+02 0.194830D-01 + 0.107000D+02 0.500000D+00 +He P + 0.255000D+01 1.0000000 +He P + 0.900000D+00 1.0000000 +He P + 0.330000D+00 1.0000000 +He D + 0.320000D+01 1.0000000 +He D + 0.107000D+01 1.0000000 +He F + 0.320000D+01 1.0000000 +end +basis "Li_pcSseg-3" SPHERICAL +Li S + 0.167676D+05 0.548482D-04 + 0.251260D+04 0.426081D-03 + 0.571962D+03 0.223529D-02 + 0.162044D+03 0.935746D-02 + 0.528937D+02 0.330788D-01 + 0.191144D+02 0.985546D-01 + 0.744282D+01 0.235105D+00 + 0.310814D+01 0.374041D+00 + 0.123859D+01 0.500000D+00 +Li S + 0.230122D+01 0.157041D+00 + 0.575547D+00 0.500000D+00 + 0.319787D+00 0.165700D+00 +Li S + 0.978919D-01 1.0000000 +Li S + 0.430982D-01 1.0000000 +Li S + 0.182277D-01 1.0000000 +Li P + 0.591762D+02 0.293122D-01 + 0.910401D+01 0.500000D+00 +Li P + 0.199073D+01 1.0000000 +Li P + 0.547528D+00 1.0000000 +Li P + 0.186669D+00 1.0000000 +Li P + 0.644471D-01 1.0000000 +Li P + 0.220115D-01 1.0000000 +Li D + 0.480000D+00 1.0000000 +Li D + 0.150000D+00 1.0000000 +Li F + 0.350000D+00 1.0000000 +end +basis "Be_pcSseg-3" SPHERICAL +Be S + 0.451328D+05 0.369951D-04 + 0.676189D+04 0.287551D-03 + 0.153924D+04 0.150981D-02 + 0.436048D+03 0.634391D-02 + 0.142288D+03 0.227074D-01 + 0.513976D+02 0.702526D-01 + 0.200404D+02 0.182348D+00 + 0.838919D+01 0.346016D+00 + 0.315888D+01 0.500000D+00 +Be S + 0.498639D+01 0.164771D+00 + 0.150654D+01 0.500000D+00 + 0.713794D+00 0.194595D+00 +Be S + 0.233638D+00 1.0000000 +Be S + 0.929844D-01 1.0000000 +Be S + 0.370775D-01 1.0000000 +Be P + 0.916683D+02 0.288407D-01 + 0.141028D+02 0.500000D+00 +Be P + 0.312396D+01 1.0000000 +Be P + 0.875722D+00 1.0000000 +Be P + 0.298791D+00 1.0000000 +Be P + 0.102936D+00 1.0000000 +Be P + 0.344927D-01 1.0000000 +Be D + 0.800000D+00 1.0000000 +Be D + 0.250000D+00 1.0000000 +Be F + 0.550000D+00 1.0000000 +end +basis "B_pcSseg-3" SPHERICAL +B S + 0.865940D+05 0.305111D-04 + 0.129706D+05 0.237202D-03 + 0.295170D+04 0.124641D-02 + 0.836053D+03 0.524374D-02 + 0.272779D+03 0.188482D-01 + 0.985332D+02 0.590219D-01 + 0.385109D+02 0.157175D+00 + 0.162891D+02 0.311618D+00 + 0.618043D+01 0.500000D+00 +B S + 0.956670D+01 0.136896D+00 + 0.292535D+01 0.500000D+00 + 0.133841D+01 0.228480D+00 +B S + 0.422398D+00 1.0000000 +B S + 0.166416D+00 1.0000000 +B S + 0.645821D-01 1.0000000 +B P + 0.587737D+03 0.296802D-02 + 0.904211D+02 0.587795D-01 + 0.212377D+02 0.500000D+00 +B P + 0.658132D+01 1.0000000 +B P + 0.257179D+01 1.0000000 +B P + 0.105508D+01 1.0000000 +B P + 0.453800D+00 1.0000000 +B P + 0.195464D+00 1.0000000 +B P + 0.834724D-01 1.0000000 +B P + 0.333661D-01 1.0000000 +B D + 0.400000D+01 1.0000000 +B D + 0.105000D+01 1.0000000 +B D + 0.400000D+00 1.0000000 +B D + 0.150000D+00 1.0000000 +B F + 0.120000D+01 1.0000000 +B F + 0.520000D+00 1.0000000 +B G + 0.130000D+01 1.0000000 +end +basis "C_pcSseg-3" SPHERICAL +C S + 0.143581D+06 0.267190D-04 + 0.215133D+05 0.207621D-03 + 0.489740D+04 0.109088D-02 + 0.138722D+04 0.459228D-02 + 0.452628D+03 0.165435D-01 + 0.163519D+03 0.521382D-01 + 0.639884D+02 0.141043D+00 + 0.271173D+02 0.291555D+00 + 0.102722D+02 0.500000D+00 +C S + 0.156528D+02 0.120341D+00 + 0.478395D+01 0.500000D+00 + 0.213710D+01 0.245824D+00 +C S + 0.665860D+00 1.0000000 +C S + 0.259029D+00 1.0000000 +C S + 0.971914D-01 1.0000000 +C P + 0.959030D+03 0.290247D-02 + 0.147543D+03 0.577954D-01 + 0.347418D+02 0.500000D+00 +C P + 0.108264D+02 1.0000000 +C P + 0.415975D+01 1.0000000 +C P + 0.170307D+01 1.0000000 +C P + 0.731895D+00 1.0000000 +C P + 0.315028D+00 1.0000000 +C P + 0.131999D+00 1.0000000 +C P + 0.517848D-01 1.0000000 +C D + 0.520000D+01 1.0000000 +C D + 0.135000D+01 1.0000000 +C D + 0.520000D+00 1.0000000 +C D + 0.200000D+00 1.0000000 +C F + 0.150000D+01 1.0000000 +C F + 0.650000D+00 1.0000000 +C G + 0.140000D+01 1.0000000 +end +basis "N_pcSseg-3" SPHERICAL +N S + 0.215819D+06 0.243667D-04 + 0.323277D+05 0.189390D-03 + 0.735786D+04 0.995356D-03 + 0.208412D+04 0.419220D-02 + 0.680035D+03 0.151197D-01 + 0.245689D+03 0.478525D-01 + 0.961293D+02 0.131016D+00 + 0.406593D+02 0.280076D+00 + 0.153446D+02 0.500000D+00 +N S + 0.230987D+02 0.110962D+00 + 0.705507D+01 0.500000D+00 + 0.310495D+01 0.256277D+00 +N S + 0.963116D+00 1.0000000 +N S + 0.368896D+00 1.0000000 +N S + 0.134427D+00 1.0000000 +N P + 0.141606D+04 0.286616D-02 + 0.217855D+03 0.572307D-01 + 0.513777D+02 0.500000D+00 +N P + 0.160677D+02 1.0000000 +N P + 0.610124D+01 1.0000000 +N P + 0.249806D+01 1.0000000 +N P + 0.107148D+01 1.0000000 +N P + 0.458362D+00 1.0000000 +N P + 0.189276D+00 1.0000000 +N P + 0.733681D-01 1.0000000 +N D + 0.600000D+01 1.0000000 +N D + 0.165000D+01 1.0000000 +N D + 0.650000D+00 1.0000000 +N D + 0.250000D+00 1.0000000 +N F + 0.180000D+01 1.0000000 +N F + 0.770000D+00 1.0000000 +N G + 0.150000D+01 1.0000000 +end +basis "O_pcSseg-3" SPHERICAL +O S + 0.297874D+06 0.229997D-04 + 0.446128D+05 0.178787D-03 + 0.101544D+05 0.939588D-03 + 0.287635D+04 0.395840D-02 + 0.938366D+03 0.142931D-01 + 0.338860D+03 0.453776D-01 + 0.132417D+03 0.125417D+00 + 0.557372D+02 0.275002D+00 + 0.208655D+02 0.500000D+00 +O S + 0.313340D+02 0.108874D+00 + 0.957343D+01 0.500000D+00 + 0.420898D+01 0.261071D+00 +O S + 0.132803D+01 1.0000000 +O S + 0.509670D+00 1.0000000 +O S + 0.184277D+00 1.0000000 +O P + 0.187489D+04 0.286393D-02 + 0.288445D+03 0.572410D-01 + 0.681261D+02 0.500000D+00 +O P + 0.215679D+02 1.0000000 +O P + 0.823414D+01 1.0000000 +O P + 0.336796D+01 1.0000000 +O P + 0.143385D+01 1.0000000 +O P + 0.600576D+00 1.0000000 +O P + 0.237909D+00 1.0000000 +O P + 0.880635D-01 1.0000000 +O D + 0.700000D+01 1.0000000 +O D + 0.200000D+01 1.0000000 +O D + 0.800000D+00 1.0000000 +O D + 0.300000D+00 1.0000000 +O F + 0.210000D+01 1.0000000 +O F + 0.900000D+00 1.0000000 +O G + 0.160000D+01 1.0000000 +end +basis "F_pcSseg-3" SPHERICAL +F S + 0.396439D+06 0.219017D-04 + 0.593771D+05 0.170257D-03 + 0.135140D+05 0.894910D-03 + 0.382771D+04 0.377107D-02 + 0.124874D+04 0.136243D-01 + 0.450873D+03 0.433593D-01 + 0.176024D+03 0.120740D+00 + 0.738615D+02 0.269907D+00 + 0.275355D+02 0.500000D+00 +F S + 0.411896D+02 0.105405D+00 + 0.125741D+02 0.500000D+00 + 0.550631D+01 0.266435D+00 +F S + 0.174774D+01 1.0000000 +F S + 0.669105D+00 1.0000000 +F S + 0.240012D+00 1.0000000 +F P + 0.233042D+04 0.286090D-02 + 0.358526D+03 0.571724D-01 + 0.846998D+02 0.500000D+00 +F P + 0.268415D+02 1.0000000 +F P + 0.101837D+02 1.0000000 +F P + 0.417654D+01 1.0000000 +F P + 0.177542D+01 1.0000000 +F P + 0.741685D+00 1.0000000 +F P + 0.294241D+00 1.0000000 +F P + 0.109976D+00 1.0000000 +F D + 0.840000D+01 1.0000000 +F D + 0.260000D+01 1.0000000 +F D + 0.100000D+01 1.0000000 +F D + 0.350000D+00 1.0000000 +F F + 0.260000D+01 1.0000000 +F F + 0.105000D+01 1.0000000 +F G + 0.170000D+01 1.0000000 +end +basis "Ne_pcSseg-3" SPHERICAL +Ne S + 0.510469D+06 0.210836D-04 + 0.764520D+05 0.163895D-03 + 0.174080D+05 0.860786D-03 + 0.493142D+04 0.362889D-02 + 0.160817D+04 0.131287D-01 + 0.580306D+03 0.418754D-01 + 0.226348D+03 0.117302D+00 + 0.947307D+02 0.266341D+00 + 0.352287D+02 0.500000D+00 +Ne S + 0.524164D+02 0.102520D+00 + 0.160116D+02 0.500000D+00 + 0.698003D+01 0.270720D+00 +Ne S + 0.221793D+01 1.0000000 +Ne S + 0.844395D+00 1.0000000 +Ne S + 0.300330D+00 1.0000000 +Ne P + 0.286539D+04 0.286029D-02 + 0.440830D+03 0.571238D-01 + 0.104220D+03 0.500000D+00 +Ne P + 0.330574D+02 1.0000000 +Ne P + 0.124669D+02 1.0000000 +Ne P + 0.511395D+01 1.0000000 +Ne P + 0.216841D+01 1.0000000 +Ne P + 0.902938D+00 1.0000000 +Ne P + 0.358814D+00 1.0000000 +Ne P + 0.134844D+00 1.0000000 +Ne D + 0.100000D+02 1.0000000 +Ne D + 0.300000D+01 1.0000000 +Ne D + 0.115000D+01 1.0000000 +Ne D + 0.400000D+00 1.0000000 +Ne F + 0.280000D+01 1.0000000 +Ne F + 0.115000D+01 1.0000000 +Ne G + 0.180000D+01 1.0000000 +end +basis "Na_pcSseg-3" SPHERICAL +Na S + 0.431559D+06 0.264167D-04 + 0.646498D+05 0.205316D-03 + 0.147155D+05 0.107846D-02 + 0.416919D+04 0.453669D-02 + 0.136007D+04 0.163312D-01 + 0.490899D+03 0.514213D-01 + 0.191567D+03 0.139239D+00 + 0.791503D+02 0.312440D+00 + 0.340517D+02 0.519283D+00 + 0.150457D+02 0.500000D+00 + 0.665355D+01 0.177126D+00 +Na S + 0.131134D+03 -0.461014D-02 + 0.405944D+02 -0.366414D-01 + 0.147837D+02 -0.109925D+00 + 0.262202D+01 0.412302D+00 + 0.102399D+01 0.500000D+00 +Na S + 0.126141D+01 0.288600D+00 + 0.429184D+00 0.500000D+00 +Na S + 0.797567D-01 1.0000000 +Na S + 0.369033D-01 1.0000000 +Na S + 0.167525D-01 1.0000000 +Na P + 0.744673D+04 0.418162D-04 + 0.114565D+04 0.846285D-03 + 0.271957D+03 0.763265D-02 + 0.884085D+02 0.409011D-01 + 0.330239D+02 0.172037D+00 + 0.134670D+02 0.500000D+00 +Na P + 0.592527D+01 1.0000000 +Na P + 0.266564D+01 1.0000000 +Na P + 0.118952D+01 1.0000000 +Na P + 0.514436D+00 1.0000000 +Na P + 0.211923D+00 1.0000000 +Na P + 0.100000D+00 1.0000000 +Na P + 0.370000D-01 1.0000000 +Na D + 0.910000D+00 1.0000000 +Na D + 0.190000D+00 1.0000000 +Na F + 0.270000D+00 1.0000000 +end +basis "Mg_pcSseg-3" SPHERICAL +Mg S + 0.538259D+06 0.245171D-04 + 0.805844D+05 0.190712D-03 + 0.183370D+05 0.100214D-02 + 0.519433D+04 0.421655D-02 + 0.169476D+04 0.151856D-01 + 0.611505D+03 0.479832D-01 + 0.238275D+03 0.131144D+00 + 0.981804D+02 0.298073D+00 + 0.422541D+02 0.502336D+00 + 0.187245D+02 0.500000D+00 + 0.830456D+01 0.189152D+00 +Mg S + 0.149806D+03 -0.541681D-02 + 0.468043D+02 -0.411145D-01 + 0.174271D+02 -0.116283D+00 + 0.333187D+01 0.389056D+00 + 0.137463D+01 0.500000D+00 +Mg S + 0.174095D+01 0.268043D+00 + 0.624536D+00 0.500000D+00 +Mg S + 0.175615D+00 1.0000000 +Mg S + 0.770183D-01 1.0000000 +Mg S + 0.312628D-01 1.0000000 +Mg P + 0.985133D+04 0.398260D-04 + 0.151559D+04 0.806925D-03 + 0.359697D+03 0.731656D-02 + 0.116778D+03 0.398442D-01 + 0.436050D+02 0.169656D+00 + 0.179485D+02 0.500000D+00 +Mg P + 0.794618D+01 1.0000000 +Mg P + 0.360728D+01 1.0000000 +Mg P + 0.164510D+01 1.0000000 +Mg P + 0.741391D+00 1.0000000 +Mg P + 0.316719D+00 1.0000000 +Mg P + 0.149000D+00 1.0000000 +Mg P + 0.550000D-01 1.0000000 +Mg D + 0.120000D+01 1.0000000 +Mg D + 0.250000D+00 1.0000000 +Mg F + 0.330000D+00 1.0000000 +end +basis "Al_pcSseg-3" SPHERICAL +Al S + 0.635624D+06 0.243184D-04 + 0.952145D+05 0.189007D-03 + 0.216738D+05 0.992840D-03 + 0.614015D+04 0.417817D-02 + 0.200300D+04 0.150538D-01 + 0.722828D+03 0.475525D-01 + 0.281884D+03 0.129947D+00 + 0.116314D+03 0.295451D+00 + 0.502329D+02 0.497857D+00 + 0.223667D+02 0.500000D+00 + 0.997301D+01 0.193765D+00 +Al S + 0.173942D+03 -0.559917D-02 + 0.545119D+02 -0.418522D-01 + 0.205252D+02 -0.115485D+00 + 0.406056D+01 0.364677D+00 + 0.172859D+01 0.500000D+00 +Al S + 0.227248D+01 0.250028D+00 + 0.824429D+00 0.500000D+00 +Al S + 0.291943D+00 1.0000000 +Al S + 0.126844D+00 1.0000000 +Al S + 0.510732D-01 1.0000000 +Al P + 0.131413D+05 0.380160D-04 + 0.202174D+04 0.771601D-03 + 0.479310D+03 0.704560D-02 + 0.155255D+03 0.390565D-01 + 0.580075D+02 0.167606D+00 + 0.241927D+02 0.500000D+00 +Al P + 0.108073D+02 1.0000000 +Al P + 0.497724D+01 1.0000000 +Al P + 0.231619D+01 1.0000000 +Al P + 0.107810D+01 1.0000000 +Al P + 0.490484D+00 1.0000000 +Al P + 0.205125D+00 1.0000000 +Al P + 0.793446D-01 1.0000000 +Al P + 0.289466D-01 1.0000000 +Al D + 0.560000D+01 1.0000000 +Al D + 0.147000D+01 1.0000000 +Al D + 0.440000D+00 1.0000000 +Al D + 0.160000D+00 1.0000000 +Al F + 0.960000D+00 1.0000000 +Al F + 0.320000D+00 1.0000000 +Al G + 0.580000D+00 1.0000000 +end +basis "Si_pcSseg-3" SPHERICAL +Si S + 0.747498D+06 0.237923D-04 + 0.112033D+06 0.184787D-03 + 0.255130D+05 0.970315D-03 + 0.722898D+04 0.408310D-02 + 0.235907D+04 0.147030D-01 + 0.851775D+03 0.464545D-01 + 0.332258D+03 0.127250D+00 + 0.137061D+03 0.290733D+00 + 0.592327D+02 0.492329D+00 + 0.264206D+02 0.500000D+00 + 0.118100D+02 0.197865D+00 +Si S + 0.202088D+03 -0.544396D-02 + 0.633708D+02 -0.405983D-01 + 0.240072D+02 -0.111025D+00 + 0.481368D+01 0.343183D+00 + 0.210926D+01 0.500000D+00 +Si S + 0.287710D+01 0.217653D+00 + 0.103697D+01 0.500000D+00 +Si S + 0.455484D+00 1.0000000 +Si S + 0.187206D+00 1.0000000 +Si S + 0.733973D-01 1.0000000 +Si P + 0.150382D+05 0.379716D-04 + 0.231358D+04 0.770788D-03 + 0.548579D+03 0.703237D-02 + 0.178033D+03 0.387868D-01 + 0.667629D+02 0.166060D+00 + 0.277733D+02 0.500000D+00 +Si P + 0.124079D+02 1.0000000 +Si P + 0.570893D+01 1.0000000 +Si P + 0.264431D+01 1.0000000 +Si P + 0.120843D+01 1.0000000 +Si P + 0.516234D+00 1.0000000 +Si P + 0.231972D+00 1.0000000 +Si P + 0.981113D-01 1.0000000 +Si P + 0.383755D-01 1.0000000 +Si D + 0.666000D+01 1.0000000 +Si D + 0.175000D+01 1.0000000 +Si D + 0.520000D+00 1.0000000 +Si D + 0.190000D+00 1.0000000 +Si F + 0.115000D+01 1.0000000 +Si F + 0.380000D+00 1.0000000 +Si G + 0.650000D+00 1.0000000 +end +basis "P_pcSseg-3" SPHERICAL +P S + 0.866084D+06 0.234863D-04 + 0.129724D+06 0.182550D-03 + 0.295299D+05 0.958818D-03 + 0.836806D+04 0.403315D-02 + 0.273130D+04 0.145229D-01 + 0.986418D+03 0.458816D-01 + 0.384999D+03 0.125730D+00 + 0.158950D+03 0.287691D+00 + 0.688257D+02 0.488132D+00 + 0.307827D+02 0.500000D+00 + 0.137974D+02 0.201500D+00 +P S + 0.233239D+03 -0.518782D-02 + 0.731494D+02 -0.387465D-01 + 0.278301D+02 -0.105629D+00 + 0.558310D+01 0.331375D+00 + 0.250585D+01 0.500000D+00 +P S + 0.353206D+01 0.180143D+00 + 0.124707D+01 0.500000D+00 +P S + 0.665884D+00 1.0000000 +P S + 0.251973D+00 1.0000000 +P S + 0.966409D-01 1.0000000 +P P + 0.183416D+05 0.369307D-04 + 0.282179D+04 0.750121D-03 + 0.668877D+03 0.686309D-02 + 0.216902D+03 0.381426D-01 + 0.814129D+02 0.163988D+00 + 0.339977D+02 0.500000D+00 +P P + 0.152309D+02 1.0000000 +P P + 0.705993D+01 1.0000000 +P P + 0.331474D+01 1.0000000 +P P + 0.153501D+01 1.0000000 +P P + 0.667849D+00 1.0000000 +P P + 0.300404D+00 1.0000000 +P P + 0.128611D+00 1.0000000 +P P + 0.511801D-01 1.0000000 +P D + 0.771000D+01 1.0000000 +P D + 0.203000D+01 1.0000000 +P D + 0.600000D+00 1.0000000 +P D + 0.220000D+00 1.0000000 +P F + 0.134000D+01 1.0000000 +P F + 0.450000D+00 1.0000000 +P G + 0.720000D+00 1.0000000 +end +basis "S_pcSseg-3" SPHERICAL +S S + 0.101043D+07 0.225755D-04 + 0.151382D+06 0.175427D-03 + 0.344618D+05 0.921453D-03 + 0.976551D+04 0.387659D-02 + 0.318691D+04 0.139721D-01 + 0.115020D+04 0.442476D-01 + 0.448472D+03 0.121797D+00 + 0.184940D+03 0.280391D+00 + 0.800986D+02 0.479528D+00 + 0.358567D+02 0.500000D+00 + 0.160833D+02 0.207538D+00 +S S + 0.263521D+03 -0.577895D-02 + 0.826776D+02 -0.429129D-01 + 0.316585D+02 -0.114625D+00 + 0.658199D+01 0.333388D+00 + 0.303513D+01 0.500000D+00 +S S + 0.422715D+01 0.201996D+00 + 0.156921D+01 0.500000D+00 +S S + 0.756397D+00 1.0000000 +S S + 0.304687D+00 1.0000000 +S S + 0.118508D+00 1.0000000 +S P + 0.219215D+05 0.361943D-04 + 0.337253D+04 0.735364D-03 + 0.799455D+03 0.673790D-02 + 0.259289D+03 0.376008D-01 + 0.974846D+02 0.162057D+00 + 0.408315D+02 0.500000D+00 +S P + 0.183181D+02 1.0000000 +S P + 0.851281D+01 1.0000000 +S P + 0.401224D+01 1.0000000 +S P + 0.186638D+01 1.0000000 +S P + 0.814974D+00 1.0000000 +S P + 0.359582D+00 1.0000000 +S P + 0.150203D+00 1.0000000 +S P + 0.592518D-01 1.0000000 +S D + 0.876000D+01 1.0000000 +S D + 0.230000D+01 1.0000000 +S D + 0.680000D+00 1.0000000 +S D + 0.250000D+00 1.0000000 +S F + 0.153000D+01 1.0000000 +S F + 0.510000D+00 1.0000000 +S G + 0.790000D+00 1.0000000 +end +basis "Cl_pcSseg-3" SPHERICAL +Cl S + 0.114796D+07 0.223930D-04 + 0.171987D+06 0.173982D-03 + 0.391531D+05 0.913957D-03 + 0.110935D+05 0.384596D-02 + 0.362017D+04 0.138612D-01 + 0.130679D+04 0.438988D-01 + 0.509620D+03 0.120928D+00 + 0.210254D+03 0.278600D+00 + 0.912315D+02 0.476588D+00 + 0.409599D+02 0.500000D+00 + 0.184349D+02 0.210828D+00 +Cl S + 0.297511D+03 -0.629864D-02 + 0.932578D+02 -0.468479D-01 + 0.358225D+02 -0.123807D+00 + 0.766438D+01 0.334817D+00 + 0.363193D+01 0.500000D+00 +Cl S + 0.499174D+01 0.212530D+00 + 0.192255D+01 0.500000D+00 +Cl S + 0.872014D+00 1.0000000 +Cl S + 0.360677D+00 1.0000000 +Cl S + 0.141204D+00 1.0000000 +Cl P + 0.260667D+05 0.353694D-04 + 0.401026D+04 0.719185D-03 + 0.950096D+03 0.660743D-02 + 0.307959D+03 0.370652D-01 + 0.115917D+03 0.160168D+00 + 0.486821D+02 0.500000D+00 +Cl P + 0.218698D+02 1.0000000 +Cl P + 0.101999D+02 1.0000000 +Cl P + 0.483866D+01 1.0000000 +Cl P + 0.226866D+01 1.0000000 +Cl P + 0.100489D+01 1.0000000 +Cl P + 0.443421D+00 1.0000000 +Cl P + 0.184856D+00 1.0000000 +Cl P + 0.732432D-01 1.0000000 +Cl D + 0.981000D+01 1.0000000 +Cl D + 0.258000D+01 1.0000000 +Cl D + 0.760000D+00 1.0000000 +Cl D + 0.280000D+00 1.0000000 +Cl F + 0.172000D+01 1.0000000 +Cl F + 0.570000D+00 1.0000000 +Cl G + 0.860000D+00 1.0000000 +end +basis "Ar_pcSseg-3" SPHERICAL +Ar S + 0.131101D+07 0.217557D-04 + 0.196373D+06 0.169095D-03 + 0.447039D+05 0.888222D-03 + 0.126648D+05 0.373961D-02 + 0.413121D+04 0.134900D-01 + 0.149083D+04 0.427599D-01 + 0.581354D+03 0.118031D+00 + 0.239863D+03 0.272890D+00 + 0.104176D+03 0.469657D+00 + 0.468276D+02 0.500000D+00 + 0.210958D+02 0.216299D+00 +Ar S + 0.333754D+03 -0.668980D-02 + 0.104595D+03 -0.497892D-01 + 0.403003D+02 -0.130579D+00 + 0.879304D+01 0.335278D+00 + 0.427589D+01 0.500000D+00 +Ar S + 0.583499D+01 0.211076D+00 + 0.230232D+01 0.500000D+00 +Ar S + 0.103569D+01 1.0000000 +Ar S + 0.428738D+00 1.0000000 +Ar S + 0.167168D+00 1.0000000 +Ar P + 0.303057D+05 0.347691D-04 + 0.466242D+04 0.707056D-03 + 0.110465D+04 0.650144D-02 + 0.358110D+03 0.365715D-01 + 0.134943D+03 0.158421D+00 + 0.567297D+02 0.500000D+00 +Ar P + 0.254900D+02 1.0000000 +Ar P + 0.119150D+02 1.0000000 +Ar P + 0.569033D+01 1.0000000 +Ar P + 0.269192D+01 1.0000000 +Ar P + 0.121211D+01 1.0000000 +Ar P + 0.535317D+00 1.0000000 +Ar P + 0.223765D+00 1.0000000 +Ar P + 0.890044D-01 1.0000000 +Ar D + 0.108600D+02 1.0000000 +Ar D + 0.286000D+01 1.0000000 +Ar D + 0.840000D+00 1.0000000 +Ar D + 0.310000D+00 1.0000000 +Ar F + 0.191000D+01 1.0000000 +Ar F + 0.630000D+00 1.0000000 +Ar G + 0.930000D+00 1.0000000 +end +basis "K_pcSseg-3" SPHERICAL +K S + 0.251639D+07 0.111625D-04 + 0.377436D+06 0.865275D-04 + 0.860987D+05 0.453512D-03 + 0.244326D+05 0.190957D-02 + 0.797848D+04 0.691895D-02 + 0.288186D+04 0.222383D-01 + 0.112475D+04 0.636676D-01 + 0.465111D+03 0.160930D+00 + 0.201116D+03 0.333958D+00 + 0.907915D+02 0.500000D+00 + 0.419724D+02 0.436177D+00 + 0.192588D+02 0.132896D+00 +K S + 0.818723D+03 -0.948668D-03 + 0.253117D+03 -0.948109D-02 + 0.985165D+02 -0.412242D-01 + 0.431768D+02 -0.893624D-01 + 0.932771D+01 0.331262D+00 + 0.449921D+01 0.500000D+00 + 0.212633D+01 0.212471D+00 +K S + 0.712882D+01 -0.861173D-01 + 0.310140D+01 -0.219840D+00 + 0.106694D+01 0.389000D+00 + 0.487608D+00 0.500000D+00 +K S + 0.548056D+00 0.377900D+00 + 0.220193D+00 0.500000D+00 +K S + 0.496134D-01 1.0000000 +K S + 0.221838D-01 1.0000000 +K S + 0.101541D-01 1.0000000 +K P + 0.369282D+05 0.340294D-04 + 0.568126D+04 0.692307D-03 + 0.134613D+04 0.637825D-02 + 0.436343D+03 0.360902D-01 + 0.164860D+03 0.156341D+00 + 0.697722D+02 0.500000D+00 +K P + 0.314510D+02 1.0000000 +K P + 0.147867D+02 1.0000000 +K P + 0.711363D+01 1.0000000 +K P + 0.339827D+01 1.0000000 +K P + 0.156464D+01 1.0000000 +K P + 0.720613D+00 1.0000000 +K P + 0.318696D+00 1.0000000 +K P + 0.133302D+00 1.0000000 +K P + 0.380000D-01 1.0000000 +K D + 0.184859D+02 0.936647D-01 + 0.508172D+01 0.500000D+00 +K D + 0.162402D+01 1.0000000 +K D + 0.543194D+00 1.0000000 +K D + 0.164843D+00 1.0000000 +K D + 0.480467D-01 1.0000000 +K F + 0.400000D+00 1.0000000 +end +basis "Ca_pcSseg-3" SPHERICAL +Ca S + 0.277736D+07 0.112434D-04 + 0.416760D+06 0.871582D-04 + 0.950218D+05 0.457222D-03 + 0.269523D+05 0.192576D-02 + 0.880303D+04 0.697116D-02 + 0.318196D+04 0.223779D-01 + 0.124311D+04 0.639528D-01 + 0.514833D+03 0.161304D+00 + 0.223000D+03 0.334350D+00 + 0.100851D+03 0.500000D+00 + 0.467567D+02 0.436359D+00 + 0.215359D+02 0.134230D+00 +Ca S + 0.911018D+03 -0.964001D-03 + 0.281481D+03 -0.967922D-02 + 0.109242D+03 -0.424597D-01 + 0.479009D+02 -0.911441D-01 + 0.104937D+02 0.334276D+00 + 0.512926D+01 0.500000D+00 + 0.247203D+01 0.218748D+00 +Ca S + 0.819230D+01 -0.943515D-01 + 0.363961D+01 -0.252418D+00 + 0.128120D+01 0.388710D+00 + 0.623094D+00 0.500000D+00 +Ca S + 0.704400D+00 0.362748D+00 + 0.305718D+00 0.500000D+00 +Ca S + 0.937547D-01 1.0000000 +Ca S + 0.454259D-01 1.0000000 +Ca S + 0.202036D-01 1.0000000 +Ca P + 0.436675D+05 0.336595D-04 + 0.671807D+04 0.684332D-03 + 0.159327D+04 0.630095D-02 + 0.517004D+03 0.357156D-01 + 0.195954D+03 0.154485D+00 + 0.833028D+02 0.500000D+00 +Ca P + 0.376276D+02 1.0000000 +Ca P + 0.177677D+02 1.0000000 +Ca P + 0.860094D+01 1.0000000 +Ca P + 0.414515D+01 1.0000000 +Ca P + 0.194360D+01 1.0000000 +Ca P + 0.928038D+00 1.0000000 +Ca P + 0.426600D+00 1.0000000 +Ca P + 0.183951D+00 1.0000000 +Ca P + 0.523000D-01 1.0000000 +Ca D + 0.231261D+02 0.899756D-01 + 0.641028D+01 0.500000D+00 +Ca D + 0.208332D+01 1.0000000 +Ca D + 0.715861D+00 1.0000000 +Ca D + 0.226575D+00 1.0000000 +Ca D + 0.671729D-01 1.0000000 +Ca F + 0.500000D+00 1.0000000 +end +basis "Sc_pcSseg-3" SPHERICAL +Sc S + 0.306158D+07 0.112614D-04 + 0.459488D+06 0.872706D-04 + 0.104793D+06 0.457631D-03 + 0.297312D+05 0.192695D-02 + 0.971252D+04 0.697391D-02 + 0.351123D+04 0.223858D-01 + 0.137186D+04 0.639722D-01 + 0.568344D+03 0.161295D+00 + 0.246351D+03 0.334303D+00 + 0.111508D+03 0.500000D+00 + 0.517741D+02 0.436633D+00 + 0.238989D+02 0.134745D+00 +Sc S + 0.100386D+04 -0.981345D-03 + 0.310369D+03 -0.984764D-02 + 0.120483D+03 -0.432299D-01 + 0.529646D+02 -0.921014D-01 + 0.116979D+02 0.338776D+00 + 0.574631D+01 0.500000D+00 + 0.279264D+01 0.215851D+00 +Sc S + 0.926398D+01 -0.944503D-01 + 0.420330D+01 -0.251993D+00 + 0.146980D+01 0.388418D+00 + 0.722500D+00 0.500000D+00 +Sc S + 0.818736D+00 0.348158D+00 + 0.357061D+00 0.500000D+00 +Sc S + 0.115378D+00 1.0000000 +Sc S + 0.541203D-01 1.0000000 +Sc S + 0.233114D-01 1.0000000 +Sc P + 0.499144D+05 0.333075D-04 + 0.767914D+04 0.677009D-03 + 0.182146D+04 0.623724D-02 + 0.591166D+03 0.354071D-01 + 0.224417D+03 0.153169D+00 + 0.955419D+02 0.500000D+00 +Sc P + 0.431869D+02 1.0000000 +Sc P + 0.204312D+02 1.0000000 +Sc P + 0.992711D+01 1.0000000 +Sc P + 0.481220D+01 1.0000000 +Sc P + 0.227868D+01 1.0000000 +Sc P + 0.108999D+01 1.0000000 +Sc P + 0.501029D+00 1.0000000 +Sc P + 0.216423D+00 1.0000000 +Sc P + 0.610000D-01 1.0000000 +Sc D + 0.120346D+03 0.240029D-02 + 0.354802D+02 0.198921D-01 + 0.132220D+02 0.876392D-01 + 0.580227D+01 0.224051D+00 + 0.266907D+01 0.500000D+00 +Sc D + 0.123665D+01 1.0000000 +Sc D + 0.563114D+00 1.0000000 +Sc D + 0.248046D+00 1.0000000 +Sc D + 0.106200D+00 1.0000000 +Sc D + 0.418560D-01 1.0000000 +Sc F + 0.397100D+01 1.0000000 +Sc F + 0.110300D+01 1.0000000 +Sc F + 0.306000D+00 1.0000000 +Sc G + 0.264700D+01 1.0000000 +Sc G + 0.588000D+00 1.0000000 +Sc H + 0.134100D+01 1.0000000 +end +basis "Ti_pcSseg-3" SPHERICAL +Ti S + 0.337203D+07 0.112324D-04 + 0.505467D+06 0.872045D-04 + 0.115164D+06 0.457695D-03 + 0.326739D+05 0.192587D-02 + 0.106772D+05 0.696795D-02 + 0.386101D+04 0.223565D-01 + 0.150945D+04 0.638266D-01 + 0.625768D+03 0.160954D+00 + 0.271339D+03 0.333994D+00 + 0.122872D+03 0.500000D+00 + 0.571171D+02 0.437372D+00 + 0.264101D+02 0.135603D+00 +Ti S + 0.110621D+04 -0.985534D-03 + 0.342177D+03 -0.990027D-02 + 0.132734D+03 -0.437080D-01 + 0.583692D+02 -0.929474D-01 + 0.129605D+02 0.343081D+00 + 0.637983D+01 0.500000D+00 + 0.311339D+01 0.210751D+00 +Ti S + 0.104152D+02 -0.872239D-01 + 0.484056D+01 -0.231749D+00 + 0.161441D+01 0.393381D+00 + 0.785147D+00 0.500000D+00 +Ti S + 0.934388D+00 0.327103D+00 + 0.393337D+00 0.500000D+00 +Ti S + 0.146761D+00 1.0000000 +Ti S + 0.650521D-01 1.0000000 +Ti S + 0.269387D-01 1.0000000 +Ti P + 0.567371D+05 0.328322D-04 + 0.872879D+04 0.667987D-03 + 0.206936D+04 0.616284D-02 + 0.671606D+03 0.350389D-01 + 0.255244D+03 0.151729D+00 + 0.108724D+03 0.500000D+00 +Ti P + 0.491287D+02 1.0000000 +Ti P + 0.232512D+02 1.0000000 +Ti P + 0.113184D+02 1.0000000 +Ti P + 0.550699D+01 1.0000000 +Ti P + 0.262298D+01 1.0000000 +Ti P + 0.125689D+01 1.0000000 +Ti P + 0.579876D+00 1.0000000 +Ti P + 0.251268D+00 1.0000000 +Ti P + 0.710000D-01 1.0000000 +Ti D + 0.155319D+03 0.207459D-02 + 0.459696D+02 0.175457D-01 + 0.175542D+02 0.765412D-01 + 0.784948D+01 0.212081D+00 + 0.357728D+01 0.500000D+00 +Ti D + 0.167271D+01 1.0000000 +Ti D + 0.771465D+00 1.0000000 +Ti D + 0.345317D+00 1.0000000 +Ti D + 0.148504D+00 1.0000000 +Ti D + 0.588752D-01 1.0000000 +Ti F + 0.436800D+01 1.0000000 +Ti F + 0.121300D+01 1.0000000 +Ti F + 0.337000D+00 1.0000000 +Ti G + 0.291200D+01 1.0000000 +Ti G + 0.647000D+00 1.0000000 +Ti H + 0.147500D+01 1.0000000 +end +basis "V_pcSseg-3" SPHERICAL +V S + 0.372479D+07 0.111024D-04 + 0.558719D+06 0.861115D-04 + 0.127340D+06 0.451968D-03 + 0.361085D+05 0.190443D-02 + 0.117872D+05 0.690297D-02 + 0.425609D+04 0.222041D-01 + 0.166139D+04 0.635233D-01 + 0.688092D+03 0.160397D+00 + 0.298338D+03 0.333172D+00 + 0.135154D+03 0.500000D+00 + 0.628621D+02 0.439410D+00 + 0.290857D+02 0.137071D+00 +V S + 0.120677D+04 -0.100003D-02 + 0.373452D+03 -0.100345D-01 + 0.144970D+03 -0.442371D-01 + 0.639299D+02 -0.933364D-01 + 0.143046D+02 0.345840D+00 + 0.704841D+01 0.500000D+00 + 0.344789D+01 0.205628D+00 +V S + 0.116351D+02 -0.829198D-01 + 0.553118D+01 -0.219784D+00 + 0.175906D+01 0.410086D+00 + 0.848691D+00 0.500000D+00 +V S + 0.104159D+01 0.312007D+00 + 0.426498D+00 0.500000D+00 +V S + 0.178410D+00 1.0000000 +V S + 0.740725D-01 1.0000000 +V S + 0.297731D-01 1.0000000 +V P + 0.646321D+05 0.321296D-04 + 0.994340D+04 0.654203D-03 + 0.235625D+04 0.604546D-02 + 0.764256D+03 0.344894D-01 + 0.290459D+03 0.149877D+00 + 0.123621D+03 0.500000D+00 +V P + 0.557678D+02 1.0000000 +V P + 0.263701D+02 1.0000000 +V P + 0.128390D+02 1.0000000 +V P + 0.626005D+01 1.0000000 +V P + 0.299316D+01 1.0000000 +V P + 0.143355D+01 1.0000000 +V P + 0.660122D+00 1.0000000 +V P + 0.285359D+00 1.0000000 +V P + 0.810000D-01 1.0000000 +V D + 0.192797D+03 0.180915D-02 + 0.574300D+02 0.154120D-01 + 0.222656D+02 0.681180D-01 + 0.991847D+01 0.206466D+00 + 0.446382D+01 0.500000D+00 +V D + 0.208610D+01 1.0000000 +V D + 0.963627D+00 1.0000000 +V D + 0.432269D+00 1.0000000 +V D + 0.185267D+00 1.0000000 +V D + 0.726840D-01 1.0000000 +V F + 0.480400D+01 1.0000000 +V F + 0.133500D+01 1.0000000 +V F + 0.371000D+00 1.0000000 +V G + 0.320300D+01 1.0000000 +V G + 0.712000D+00 1.0000000 +V H + 0.162300D+01 1.0000000 +end +basis "Cr_pcSseg-3" SPHERICAL +Cr S + 0.406511D+07 0.110807D-04 + 0.608405D+06 0.862058D-04 + 0.138506D+06 0.452706D-03 + 0.392889D+05 0.190470D-02 + 0.128403D+05 0.689070D-02 + 0.464285D+04 0.221236D-01 + 0.181475D+04 0.632119D-01 + 0.752351D+03 0.159639D+00 + 0.326253D+03 0.332412D+00 + 0.147722D+03 0.500000D+00 + 0.687335D+02 0.439532D+00 + 0.318542D+02 0.137540D+00 +Cr S + 0.132517D+04 -0.993391D-03 + 0.409805D+03 -0.100126D-01 + 0.158771D+03 -0.445683D-01 + 0.698988D+02 -0.941952D-01 + 0.157369D+02 0.347094D+00 + 0.777642D+01 0.500000D+00 + 0.381615D+01 0.203507D+00 +Cr S + 0.128516D+02 -0.812047D-01 + 0.621762D+01 -0.211123D+00 + 0.193497D+01 0.417334D+00 + 0.924767D+00 0.500000D+00 +Cr S + 0.114728D+01 0.303860D+00 + 0.459859D+00 0.500000D+00 +Cr S + 0.208230D+00 1.0000000 +Cr S + 0.820419D-01 1.0000000 +Cr S + 0.322786D-01 1.0000000 +Cr P + 0.716797D+05 0.319728D-04 + 0.110277D+05 0.651196D-03 + 0.261419D+04 0.601435D-02 + 0.848332D+03 0.343185D-01 + 0.322727D+03 0.149179D+00 + 0.137436D+03 0.500000D+00 +Cr P + 0.620313D+02 1.0000000 +Cr P + 0.293470D+02 1.0000000 +Cr P + 0.143127D+02 1.0000000 +Cr P + 0.700348D+01 1.0000000 +Cr P + 0.336540D+01 1.0000000 +Cr P + 0.160996D+01 1.0000000 +Cr P + 0.739990D+00 1.0000000 +Cr P + 0.319280D+00 1.0000000 +Cr P + 0.900000D-01 1.0000000 +Cr D + 0.217726D+03 0.176985D-02 + 0.651827D+02 0.150828D-01 + 0.252995D+02 0.678732D-01 + 0.112435D+02 0.208079D+00 + 0.508085D+01 0.500000D+00 +Cr D + 0.238003D+01 1.0000000 +Cr D + 0.110067D+01 1.0000000 +Cr D + 0.493712D+00 1.0000000 +Cr D + 0.210550D+00 1.0000000 +Cr D + 0.817993D-01 1.0000000 +Cr F + 0.528500D+01 1.0000000 +Cr F + 0.146800D+01 1.0000000 +Cr F + 0.408000D+00 1.0000000 +Cr G + 0.352300D+01 1.0000000 +Cr G + 0.783000D+00 1.0000000 +Cr H + 0.178500D+01 1.0000000 +end +basis "Mn_pcSseg-3" SPHERICAL +Mn S + 0.444306D+07 0.109935D-04 + 0.665487D+06 0.854815D-04 + 0.151470D+06 0.449145D-03 + 0.429520D+05 0.189077D-02 + 0.140379D+05 0.683589D-02 + 0.507761D+04 0.219494D-01 + 0.198387D+04 0.628328D-01 + 0.821735D+03 0.159006D+00 + 0.356214D+03 0.331527D+00 + 0.161324D+03 0.500000D+00 + 0.750784D+02 0.441783D+00 + 0.347979D+02 0.138980D+00 +Mn S + 0.144027D+04 -0.100066D-02 + 0.444969D+03 -0.101010D-01 + 0.172469D+03 -0.449198D-01 + 0.760856D+02 -0.945957D-01 + 0.172049D+02 0.350220D+00 + 0.850158D+01 0.500000D+00 + 0.418160D+01 0.198570D+00 +Mn S + 0.141324D+02 -0.804870D-01 + 0.693844D+01 -0.206070D+00 + 0.213427D+01 0.416638D+00 + 0.102172D+01 0.500000D+00 +Mn S + 0.127168D+01 0.280491D+00 + 0.507351D+00 0.500000D+00 +Mn S + 0.250347D+00 1.0000000 +Mn S + 0.934204D-01 1.0000000 +Mn S + 0.357980D-01 1.0000000 +Mn P + 0.796715D+05 0.315932D-04 + 0.122572D+05 0.643215D-03 + 0.290427D+04 0.595127D-02 + 0.942155D+03 0.339956D-01 + 0.358579D+03 0.148074D+00 + 0.152605D+03 0.500000D+00 +Mn P + 0.688515D+02 1.0000000 +Mn P + 0.325818D+02 1.0000000 +Mn P + 0.159055D+02 1.0000000 +Mn P + 0.780090D+01 1.0000000 +Mn P + 0.375947D+01 1.0000000 +Mn P + 0.179641D+01 1.0000000 +Mn P + 0.823937D+00 1.0000000 +Mn P + 0.354547D+00 1.0000000 +Mn P + 0.100000D+00 1.0000000 +Mn D + 0.250086D+03 0.169222D-02 + 0.751680D+02 0.144500D-01 + 0.293165D+02 0.658444D-01 + 0.130225D+02 0.206957D+00 + 0.589518D+01 0.500000D+00 +Mn D + 0.277018D+01 1.0000000 +Mn D + 0.128680D+01 1.0000000 +Mn D + 0.580330D+00 1.0000000 +Mn D + 0.248219D+00 1.0000000 +Mn D + 0.965149D-01 1.0000000 +Mn F + 0.581300D+01 1.0000000 +Mn F + 0.161500D+01 1.0000000 +Mn F + 0.449000D+00 1.0000000 +Mn G + 0.387600D+01 1.0000000 +Mn G + 0.861000D+00 1.0000000 +Mn H + 0.196400D+01 1.0000000 +end +basis "Fe_pcSseg-3" SPHERICAL +Fe S + 0.484452D+07 0.108967D-04 + 0.726121D+06 0.845955D-04 + 0.165358D+06 0.444533D-03 + 0.468514D+05 0.187526D-02 + 0.152845D+05 0.680031D-02 + 0.552022D+04 0.218562D-01 + 0.215623D+04 0.625439D-01 + 0.893377D+03 0.158298D+00 + 0.387456D+03 0.330424D+00 + 0.175506D+03 0.500000D+00 + 0.816708D+02 0.443601D+00 + 0.378594D+02 0.140087D+00 +Fe S + 0.156514D+04 -0.998030D-03 + 0.483845D+03 -0.100968D-01 + 0.187309D+03 -0.452146D-01 + 0.825784D+02 -0.952289D-01 + 0.187784D+02 0.350792D+00 + 0.930328D+01 0.500000D+00 + 0.458438D+01 0.197144D+00 +Fe S + 0.154282D+02 -0.838022D-01 + 0.766006D+01 -0.209366D+00 + 0.236004D+01 0.424795D+00 + 0.112523D+01 0.500000D+00 +Fe S + 0.139209D+01 0.308059D+00 + 0.556917D+00 0.500000D+00 +Fe S + 0.241198D+00 1.0000000 +Fe S + 0.940529D-01 1.0000000 +Fe S + 0.364700D-01 1.0000000 +Fe P + 0.871150D+05 0.314096D-04 + 0.134023D+05 0.639647D-03 + 0.317536D+04 0.591779D-02 + 0.102997D+04 0.338584D-01 + 0.391912D+03 0.147707D+00 + 0.166792D+03 0.500000D+00 +Fe P + 0.752909D+02 1.0000000 +Fe P + 0.356568D+02 1.0000000 +Fe P + 0.174454D+02 1.0000000 +Fe P + 0.858906D+01 1.0000000 +Fe P + 0.416203D+01 1.0000000 +Fe P + 0.198640D+01 1.0000000 +Fe P + 0.912535D+00 1.0000000 +Fe P + 0.393538D+00 1.0000000 +Fe P + 0.111000D+00 1.0000000 +Fe D + 0.281270D+03 0.159498D-02 + 0.841908D+02 0.138465D-01 + 0.327186D+02 0.644667D-01 + 0.144204D+02 0.207215D+00 + 0.649186D+01 0.500000D+00 +Fe D + 0.302590D+01 1.0000000 +Fe D + 0.138868D+01 1.0000000 +Fe D + 0.614982D+00 1.0000000 +Fe D + 0.257102D+00 1.0000000 +Fe D + 0.969184D-01 1.0000000 +Fe F + 0.639500D+01 1.0000000 +Fe F + 0.177600D+01 1.0000000 +Fe F + 0.493000D+00 1.0000000 +Fe G + 0.426300D+01 1.0000000 +Fe G + 0.947000D+00 1.0000000 +Fe H + 0.216000D+01 1.0000000 +end +basis "Co_pcSseg-3" SPHERICAL +Co S + 0.526841D+07 0.107970D-04 + 0.788232D+06 0.840101D-04 + 0.179409D+06 0.441436D-03 + 0.508473D+05 0.186044D-02 + 0.166030D+05 0.673656D-02 + 0.600221D+04 0.216321D-01 + 0.234591D+04 0.619273D-01 + 0.971646D+03 0.157163D+00 + 0.420986D+03 0.329243D+00 + 0.190505D+03 0.500000D+00 + 0.886307D+02 0.445235D+00 + 0.411007D+02 0.141477D+00 +Co S + 0.167621D+04 -0.102010D-02 + 0.519651D+03 -0.102366D-01 + 0.201689D+03 -0.456361D-01 + 0.891697D+02 -0.955232D-01 + 0.204323D+02 0.351056D+00 + 0.101450D+02 0.500000D+00 + 0.501238D+01 0.196018D+00 +Co S + 0.167549D+02 -0.905841D-01 + 0.838034D+01 -0.220244D+00 + 0.264082D+01 0.424809D+00 + 0.127616D+01 0.500000D+00 +Co S + 0.153794D+01 0.319209D+00 + 0.636761D+00 0.500000D+00 +Co S + 0.237023D+00 1.0000000 +Co S + 0.963110D-01 1.0000000 +Co S + 0.376936D-01 1.0000000 +Co P + 0.962601D+05 0.312903D-04 + 0.148092D+05 0.637606D-03 + 0.351031D+04 0.589379D-02 + 0.113973D+04 0.336856D-01 + 0.434432D+03 0.146813D+00 + 0.185062D+03 0.500000D+00 +Co P + 0.835269D+02 1.0000000 +Co P + 0.395411D+02 1.0000000 +Co P + 0.193375D+02 1.0000000 +Co P + 0.952376D+01 1.0000000 +Co P + 0.461985D+01 1.0000000 +Co P + 0.220085D+01 1.0000000 +Co P + 0.100970D+01 1.0000000 +Co P + 0.434924D+00 1.0000000 +Co P + 0.123000D+00 1.0000000 +Co D + 0.316949D+03 0.153740D-02 + 0.951068D+02 0.133865D-01 + 0.370427D+02 0.631752D-01 + 0.162847D+02 0.207556D+00 + 0.733912D+01 0.500000D+00 +Co D + 0.343048D+01 1.0000000 +Co D + 0.157790D+01 1.0000000 +Co D + 0.699175D+00 1.0000000 +Co D + 0.292424D+00 1.0000000 +Co D + 0.110301D+00 1.0000000 +Co F + 0.703400D+01 1.0000000 +Co F + 0.195400D+01 1.0000000 +Co F + 0.543000D+00 1.0000000 +Co G + 0.468900D+01 1.0000000 +Co G + 0.104200D+01 1.0000000 +Co H + 0.237600D+01 1.0000000 +end +basis "Ni_pcSseg-3" SPHERICAL +Ni S + 0.571512D+07 0.106858D-04 + 0.854940D+06 0.831957D-04 + 0.194458D+06 0.437626D-03 + 0.550922D+05 0.184444D-02 + 0.179899D+05 0.667836D-02 + 0.650281D+04 0.214547D-01 + 0.254163D+04 0.614247D-01 + 0.105276D+04 0.156102D+00 + 0.455933D+03 0.327997D+00 + 0.206176D+03 0.500000D+00 + 0.958779D+02 0.446995D+00 + 0.444652D+02 0.142704D+00 +Ni S + 0.181890D+04 -0.101009D-02 + 0.563015D+03 -0.102037D-01 + 0.218096D+03 -0.458430D-01 + 0.962899D+02 -0.962599D-01 + 0.221410D+02 0.352001D+00 + 0.110205D+02 0.500000D+00 + 0.546357D+01 0.195273D+00 +Ni S + 0.180924D+02 -0.990205D-01 + 0.909798D+01 -0.232353D+00 + 0.294914D+01 0.426386D+00 + 0.144262D+01 0.500000D+00 +Ni S + 0.167392D+01 0.336858D+00 + 0.714672D+00 0.500000D+00 +Ni S + 0.232396D+00 1.0000000 +Ni S + 0.968591D-01 1.0000000 +Ni S + 0.384211D-01 1.0000000 +Ni P + 0.104829D+06 0.310169D-04 + 0.161276D+05 0.632111D-03 + 0.382145D+04 0.585011D-02 + 0.124040D+04 0.334586D-01 + 0.472834D+03 0.146109D+00 + 0.201242D+03 0.500000D+00 +Ni P + 0.907992D+02 1.0000000 +Ni P + 0.429994D+02 1.0000000 +Ni P + 0.210586D+02 1.0000000 +Ni P + 0.103995D+02 1.0000000 +Ni P + 0.506201D+01 1.0000000 +Ni P + 0.241014D+01 1.0000000 +Ni P + 0.110557D+01 1.0000000 +Ni P + 0.476149D+00 1.0000000 +Ni P + 0.135000D+00 1.0000000 +Ni D + 0.344132D+03 0.154699D-02 + 0.103272D+03 0.135305D-01 + 0.401822D+02 0.642780D-01 + 0.176830D+02 0.209917D+00 + 0.800602D+01 0.500000D+00 +Ni D + 0.375113D+01 1.0000000 +Ni D + 0.172844D+01 1.0000000 +Ni D + 0.766312D+00 1.0000000 +Ni D + 0.320299D+00 1.0000000 +Ni D + 0.120579D+00 1.0000000 +Ni F + 0.773800D+01 1.0000000 +Ni F + 0.214900D+01 1.0000000 +Ni F + 0.597000D+00 1.0000000 +Ni G + 0.515800D+01 1.0000000 +Ni G + 0.114600D+01 1.0000000 +Ni H + 0.261400D+01 1.0000000 +end +basis "Cu_pcSseg-3" SPHERICAL +Cu S + 0.618439D+07 0.105790D-04 + 0.924539D+06 0.824069D-04 + 0.210398D+06 0.433004D-03 + 0.596183D+05 0.182590D-02 + 0.194582D+05 0.661750D-02 + 0.703013D+04 0.212744D-01 + 0.274639D+04 0.609782D-01 + 0.113701D+04 0.155182D+00 + 0.492260D+03 0.326769D+00 + 0.222483D+03 0.500000D+00 + 0.103411D+03 0.448683D+00 + 0.479590D+02 0.143828D+00 +Cu S + 0.195700D+04 -0.101043D-02 + 0.605984D+03 -0.102045D-01 + 0.234767D+03 -0.459852D-01 + 0.103638D+03 -0.967010D-01 + 0.239159D+02 0.352643D+00 + 0.119165D+02 0.500000D+00 + 0.591599D+01 0.193198D+00 +Cu S + 0.195435D+02 -0.106141D+00 + 0.992009D+01 -0.243357D+00 + 0.320011D+01 0.455067D+00 + 0.156737D+01 0.500000D+00 +Cu S + 0.178417D+01 0.369967D+00 + 0.774568D+00 0.500000D+00 +Cu S + 0.234348D+00 1.0000000 +Cu S + 0.977788D-01 1.0000000 +Cu S + 0.391292D-01 1.0000000 +Cu P + 0.113297D+06 0.308645D-04 + 0.174304D+05 0.628677D-03 + 0.412867D+04 0.582399D-02 + 0.133936D+04 0.333660D-01 + 0.510377D+03 0.145901D+00 + 0.217203D+03 0.500000D+00 +Cu P + 0.980485D+02 1.0000000 +Cu P + 0.464494D+02 1.0000000 +Cu P + 0.227753D+02 1.0000000 +Cu P + 0.112780D+02 1.0000000 +Cu P + 0.550901D+01 1.0000000 +Cu P + 0.262255D+01 1.0000000 +Cu P + 0.120297D+01 1.0000000 +Cu P + 0.517991D+00 1.0000000 +Cu P + 0.146000D+00 1.0000000 +Cu D + 0.366489D+03 0.159424D-02 + 0.109930D+03 0.139828D-01 + 0.427166D+02 0.665345D-01 + 0.188450D+02 0.213577D+00 + 0.858662D+01 0.500000D+00 +Cu D + 0.403336D+01 1.0000000 +Cu D + 0.186041D+01 1.0000000 +Cu D + 0.824525D+00 1.0000000 +Cu D + 0.343885D+00 1.0000000 +Cu D + 0.128936D+00 1.0000000 +Cu F + 0.851100D+01 1.0000000 +Cu F + 0.236400D+01 1.0000000 +Cu F + 0.657000D+00 1.0000000 +Cu G + 0.567400D+01 1.0000000 +Cu G + 0.126100D+01 1.0000000 +Cu H + 0.287500D+01 1.0000000 +end +basis "Zn_pcSseg-3" SPHERICAL +Zn S + 0.663231D+07 0.105713D-04 + 0.993802D+06 0.820895D-04 + 0.226309D+06 0.431392D-03 + 0.641411D+05 0.181827D-02 + 0.209406D+05 0.658851D-02 + 0.756432D+04 0.212018D-01 + 0.295343D+04 0.608430D-01 + 0.122210D+04 0.154962D+00 + 0.529252D+03 0.326269D+00 + 0.239434D+03 0.500000D+00 + 0.111397D+03 0.451085D+00 + 0.516858D+02 0.145961D+00 +Zn S + 0.208736D+04 -0.102234D-02 + 0.647617D+03 -0.102833D-01 + 0.251158D+03 -0.463101D-01 + 0.111029D+03 -0.969567D-01 + 0.258137D+02 0.351226D+00 + 0.128949D+02 0.500000D+00 + 0.641184D+01 0.193520D+00 +Zn S + 0.210149D+02 -0.110583D+00 + 0.107361D+02 -0.246125D+00 + 0.347410D+01 0.465919D+00 + 0.169907D+01 0.500000D+00 +Zn S + 0.190783D+01 0.386451D+00 + 0.833414D+00 0.500000D+00 +Zn S + 0.243344D+00 1.0000000 +Zn S + 0.100831D+00 1.0000000 +Zn S + 0.403004D-01 1.0000000 +Zn P + 0.124111D+06 0.304974D-04 + 0.190940D+05 0.621552D-03 + 0.452226D+04 0.576020D-02 + 0.146712D+04 0.330335D-01 + 0.559070D+03 0.144816D+00 + 0.237681D+03 0.500000D+00 +Zn P + 0.107164D+03 1.0000000 +Zn P + 0.507226D+02 1.0000000 +Zn P + 0.248512D+02 1.0000000 +Zn P + 0.123054D+02 1.0000000 +Zn P + 0.601042D+01 1.0000000 +Zn P + 0.285837D+01 1.0000000 +Zn P + 0.130915D+01 1.0000000 +Zn P + 0.562617D+00 1.0000000 +Zn P + 0.158000D+00 1.0000000 +Zn D + 0.395498D+03 0.160126D-02 + 0.118629D+03 0.141017D-01 + 0.460689D+02 0.674532D-01 + 0.203381D+02 0.215480D+00 + 0.930015D+01 0.500000D+00 +Zn D + 0.437570D+01 1.0000000 +Zn D + 0.202135D+01 1.0000000 +Zn D + 0.897137D+00 1.0000000 +Zn D + 0.374488D+00 1.0000000 +Zn D + 0.140461D+00 1.0000000 +Zn F + 0.936300D+01 1.0000000 +Zn F + 0.260100D+01 1.0000000 +Zn F + 0.722000D+00 1.0000000 +Zn G + 0.624200D+01 1.0000000 +Zn G + 0.138700D+01 1.0000000 +Zn H + 0.316200D+01 1.0000000 +end +basis "Ga_pcSseg-3" SPHERICAL +Ga S + 0.714765D+07 0.104607D-04 + 0.107202D+07 0.811586D-04 + 0.244154D+06 0.426529D-03 + 0.691896D+05 0.179864D-02 + 0.225787D+05 0.652240D-02 + 0.815601D+04 0.209755D-01 + 0.318623D+04 0.601848D-01 + 0.131838D+04 0.153653D+00 + 0.570508D+03 0.324754D+00 + 0.257885D+03 0.500000D+00 + 0.119940D+03 0.453999D+00 + 0.556490D+02 0.148540D+00 +Ga S + 0.222964D+04 -0.103133D-02 + 0.691304D+03 -0.103849D-01 + 0.268224D+03 -0.467061D-01 + 0.118757D+03 -0.975008D-01 + 0.277508D+02 0.351842D+00 + 0.139095D+02 0.500000D+00 + 0.695510D+01 0.195053D+00 +Ga S + 0.226247D+02 -0.113680D+00 + 0.116316D+02 -0.251342D+00 + 0.378299D+01 0.460603D+00 + 0.188246D+01 0.500000D+00 +Ga S + 0.211488D+01 0.377970D+00 + 0.945766D+00 0.500000D+00 +Ga S + 0.307995D+00 1.0000000 +Ga S + 0.134944D+00 1.0000000 +Ga S + 0.556239D-01 1.0000000 +Ga P + 0.149584D+06 0.298331D-04 + 0.230130D+05 0.608694D-03 + 0.544859D+04 0.565140D-02 + 0.176840D+04 0.324680D-01 + 0.676510D+03 0.142042D+00 + 0.288452D+03 0.500000D+00 +Ga P + 0.130421D+03 1.0000000 +Ga P + 0.621184D+02 1.0000000 +Ga P + 0.305827D+02 1.0000000 +Ga P + 0.152298D+02 1.0000000 +Ga P + 0.756259D+01 1.0000000 +Ga P + 0.372655D+01 1.0000000 +Ga P + 0.177444D+01 1.0000000 +Ga P + 0.807775D+00 1.0000000 +Ga P + 0.268022D+00 1.0000000 +Ga P + 0.961111D-01 1.0000000 +Ga P + 0.329287D-01 1.0000000 +Ga D + 0.504220D+03 0.685585D-03 + 0.152397D+03 0.608494D-02 + 0.595499D+02 0.304995D-01 + 0.260169D+02 0.107723D+00 + 0.118358D+02 0.263603D+00 + 0.561770D+01 0.432014D+00 + 0.263442D+01 0.500000D+00 +Ga D + 0.119650D+01 1.0000000 +Ga D + 0.516326D+00 1.0000000 +Ga D + 0.203681D+00 1.0000000 +Ga D + 0.810000D-01 1.0000000 +Ga F + 0.116000D+01 1.0000000 +Ga F + 0.290000D+00 1.0000000 +Ga G + 0.440000D+00 1.0000000 +end +basis "Ge_pcSseg-3" SPHERICAL +Ge S + 0.760540D+07 0.104860D-04 + 0.113749D+07 0.816760D-04 + 0.258735D+06 0.429627D-03 + 0.732894D+05 0.181123D-02 + 0.239389D+05 0.655253D-02 + 0.865829D+04 0.210484D-01 + 0.338425D+04 0.603683D-01 + 0.140136D+04 0.153868D+00 + 0.607020D+03 0.324867D+00 + 0.274538D+03 0.500000D+00 + 0.127740D+03 0.453084D+00 + 0.593361D+02 0.147634D+00 +Ge S + 0.238368D+04 -0.102702D-02 + 0.740189D+03 -0.103273D-01 + 0.287140D+03 -0.467169D-01 + 0.126944D+03 -0.979542D-01 + 0.297663D+02 0.350885D+00 + 0.149460D+02 0.500000D+00 + 0.748204D+01 0.194358D+00 +Ge S + 0.241155D+02 -0.113417D+00 + 0.124652D+02 -0.240131D+00 + 0.407468D+01 0.445817D+00 + 0.202483D+01 0.500000D+00 +Ge S + 0.233505D+01 0.372183D+00 + 0.104210D+01 0.500000D+00 +Ge S + 0.394845D+00 1.0000000 +Ge S + 0.175887D+00 1.0000000 +Ge S + 0.725196D-01 1.0000000 +Ge P + 0.162449D+06 0.297582D-04 + 0.249921D+05 0.605978D-03 + 0.592100D+04 0.562571D-02 + 0.192168D+04 0.323354D-01 + 0.735632D+03 0.141501D+00 + 0.313709D+03 0.500000D+00 +Ge P + 0.141896D+03 1.0000000 +Ge P + 0.676268D+02 1.0000000 +Ge P + 0.333360D+02 1.0000000 +Ge P + 0.166380D+02 1.0000000 +Ge P + 0.829009D+01 1.0000000 +Ge P + 0.409932D+01 1.0000000 +Ge P + 0.197063D+01 1.0000000 +Ge P + 0.914005D+00 1.0000000 +Ge P + 0.330530D+00 1.0000000 +Ge P + 0.126074D+00 1.0000000 +Ge P + 0.453055D-01 1.0000000 +Ge D + 0.589140D+03 0.589619D-03 + 0.178508D+03 0.528209D-02 + 0.696660D+02 0.273454D-01 + 0.302580D+02 0.100489D+00 + 0.137922D+02 0.250421D+00 + 0.659121D+01 0.423190D+00 + 0.312779D+01 0.500000D+00 +Ge D + 0.144881D+01 1.0000000 +Ge D + 0.642153D+00 1.0000000 +Ge D + 0.262368D+00 1.0000000 +Ge D + 0.104000D+00 1.0000000 +Ge F + 0.128000D+01 1.0000000 +Ge F + 0.320000D+00 1.0000000 +Ge G + 0.480000D+00 1.0000000 +end +basis "As_pcSseg-3" SPHERICAL +As S + 0.807977D+07 0.104895D-04 + 0.121363D+07 0.812466D-04 + 0.276722D+06 0.426281D-03 + 0.784759D+05 0.179679D-02 + 0.256057D+05 0.652314D-02 + 0.923735D+04 0.210384D-01 + 0.360220D+04 0.604693D-01 + 0.148975D+04 0.154181D+00 + 0.645165D+03 0.325282D+00 + 0.291937D+03 0.500000D+00 + 0.135978D+03 0.452658D+00 + 0.632487D+02 0.147597D+00 +As S + 0.254828D+04 -0.102177D-02 + 0.789800D+03 -0.103313D-01 + 0.305926D+03 -0.469183D-01 + 0.135221D+03 -0.982608D-01 + 0.318566D+02 0.350103D+00 + 0.160216D+02 0.500000D+00 + 0.802498D+01 0.194057D+00 +As S + 0.258743D+02 -0.100449D+00 + 0.135138D+02 -0.211976D+00 + 0.426131D+01 0.426882D+00 + 0.209910D+01 0.500000D+00 +As S + 0.255977D+01 0.339259D+00 + 0.109456D+01 0.500000D+00 +As S + 0.521242D+00 1.0000000 +As S + 0.223733D+00 1.0000000 +As S + 0.908546D-01 1.0000000 +As P + 0.180656D+06 0.293427D-04 + 0.277933D+05 0.597685D-03 + 0.658903D+04 0.554206D-02 + 0.214086D+04 0.318259D-01 + 0.820350D+03 0.139671D+00 + 0.349205D+03 0.500000D+00 +As P + 0.157597D+03 1.0000000 +As P + 0.749647D+02 1.0000000 +As P + 0.368821D+02 1.0000000 +As P + 0.183928D+02 1.0000000 +As P + 0.917557D+01 1.0000000 +As P + 0.454830D+01 1.0000000 +As P + 0.220124D+01 1.0000000 +As P + 0.103384D+01 1.0000000 +As P + 0.398753D+00 1.0000000 +As P + 0.157574D+00 1.0000000 +As P + 0.582080D-01 1.0000000 +As D + 0.707937D+03 0.482233D-03 + 0.215143D+03 0.437636D-02 + 0.836989D+02 0.236321D-01 + 0.361643D+02 0.904119D-01 + 0.166460D+02 0.228792D+00 + 0.807976D+01 0.405580D+00 + 0.392134D+01 0.500000D+00 +As D + 0.187480D+01 1.0000000 +As D + 0.862908D+00 1.0000000 +As D + 0.367385D+00 1.0000000 +As D + 0.110000D+00 1.0000000 +As F + 0.141000D+01 1.0000000 +As F + 0.350000D+00 1.0000000 +As G + 0.530000D+00 1.0000000 +end +basis "Se_pcSseg-3" SPHERICAL +Se S + 0.860047D+07 0.104798D-04 + 0.128395D+07 0.818180D-04 + 0.291782D+06 0.430707D-03 + 0.826300D+05 0.181547D-02 + 0.269957D+05 0.656471D-02 + 0.976735D+04 0.210730D-01 + 0.382132D+04 0.603169D-01 + 0.158450D+04 0.153574D+00 + 0.686952D+03 0.324479D+00 + 0.310816D+03 0.500000D+00 + 0.144734D+03 0.453269D+00 + 0.673506D+02 0.147955D+00 +Se S + 0.271050D+04 -0.102260D-02 + 0.840563D+03 -0.103415D-01 + 0.325575D+03 -0.471108D-01 + 0.143837D+03 -0.988077D-01 + 0.340438D+02 0.348951D+00 + 0.171864D+02 0.500000D+00 + 0.864889D+01 0.196131D+00 +Se S + 0.274202D+02 -0.111772D+00 + 0.142989D+02 -0.225742D+00 + 0.467960D+01 0.428955D+00 + 0.233864D+01 0.500000D+00 +Se S + 0.280309D+01 0.374890D+00 + 0.124276D+01 0.500000D+00 +Se S + 0.570194D+00 1.0000000 +Se S + 0.254785D+00 1.0000000 +Se S + 0.105550D+00 1.0000000 +Se P + 0.174196D+06 0.298425D-04 + 0.267993D+05 0.608354D-03 + 0.635050D+04 0.563840D-02 + 0.206228D+04 0.323637D-01 + 0.788042D+03 0.142180D+00 + 0.335340D+03 0.500000D+00 +Se P + 0.151349D+03 1.0000000 +Se P + 0.718055D+02 1.0000000 +Se P + 0.353178D+02 1.0000000 +Se P + 0.176178D+02 1.0000000 +Se P + 0.871569D+01 1.0000000 +Se P + 0.421782D+01 1.0000000 +Se P + 0.200293D+01 1.0000000 +Se P + 0.911058D+00 1.0000000 +Se P + 0.400576D+00 1.0000000 +Se P + 0.162480D+00 1.0000000 +Se P + 0.616401D-01 1.0000000 +Se D + 0.748065D+03 0.496301D-03 + 0.227300D+03 0.450584D-02 + 0.885716D+02 0.241855D-01 + 0.384127D+02 0.919314D-01 + 0.176765D+02 0.233598D+00 + 0.855070D+01 0.410796D+00 + 0.412814D+01 0.500000D+00 +Se D + 0.196345D+01 1.0000000 +Se D + 0.900103D+00 1.0000000 +Se D + 0.381101D+00 1.0000000 +Se D + 0.152000D+00 1.0000000 +Se F + 0.155000D+01 1.0000000 +Se F + 0.390000D+00 1.0000000 +Se G + 0.580000D+00 1.0000000 +end +basis "Br_pcSseg-3" SPHERICAL +Br S + 0.915870D+07 0.104207D-04 + 0.137362D+07 0.808641D-04 + 0.312814D+06 0.425077D-03 + 0.886144D+05 0.179341D-02 + 0.289157D+05 0.650298D-02 + 0.104411D+05 0.209440D-01 + 0.407519D+04 0.601693D-01 + 0.168620D+04 0.153520D+00 + 0.730500D+03 0.324391D+00 + 0.330680D+03 0.500000D+00 + 0.154172D+03 0.454761D+00 + 0.718253D+02 0.149923D+00 +Br S + 0.286003D+04 -0.103901D-02 + 0.887585D+03 -0.104801D-01 + 0.344056D+03 -0.476144D-01 + 0.152297D+03 -0.991494D-01 + 0.363820D+02 0.346151D+00 + 0.184710D+02 0.500000D+00 + 0.936399D+01 0.200963D+00 +Br S + 0.290489D+02 -0.139100D+00 + 0.150950D+02 -0.272104D+00 + 0.518470D+01 0.466902D+00 + 0.264933D+01 0.500000D+00 +Br S + 0.305803D+01 0.441297D+00 + 0.143401D+01 0.500000D+00 +Br S + 0.587161D+00 1.0000000 +Br S + 0.271554D+00 1.0000000 +Br S + 0.115901D+00 1.0000000 +Br P + 0.181765D+06 0.298223D-04 + 0.279638D+05 0.608164D-03 + 0.662233D+04 0.564326D-02 + 0.214893D+04 0.324307D-01 + 0.820382D+03 0.142640D+00 + 0.349014D+03 0.500000D+00 +Br P + 0.157601D+03 1.0000000 +Br P + 0.747526D+02 1.0000000 +Br P + 0.367816D+02 1.0000000 +Br P + 0.183802D+02 1.0000000 +Br P + 0.910171D+01 1.0000000 +Br P + 0.439827D+01 1.0000000 +Br P + 0.208529D+01 1.0000000 +Br P + 0.924875D+00 1.0000000 +Br P + 0.425696D+00 1.0000000 +Br P + 0.177672D+00 1.0000000 +Br P + 0.696200D-01 1.0000000 +Br D + 0.814113D+03 0.483763D-03 + 0.247443D+03 0.440807D-02 + 0.964647D+02 0.237939D-01 + 0.418867D+02 0.909095D-01 + 0.193260D+02 0.232181D+00 + 0.937302D+01 0.410214D+00 + 0.454286D+01 0.500000D+00 +Br D + 0.217400D+01 1.0000000 +Br D + 0.100324D+01 1.0000000 +Br D + 0.422725D+00 1.0000000 +Br D + 0.167000D+00 1.0000000 +Br F + 0.170000D+01 1.0000000 +Br F + 0.430000D+00 1.0000000 +Br G + 0.640000D+00 1.0000000 +end +basis "Kr_pcSseg-3" SPHERICAL +Kr S + 0.983511D+07 0.102715D-04 + 0.147455D+07 0.797337D-04 + 0.335834D+06 0.418879D-03 + 0.951999D+05 0.176555D-02 + 0.310632D+05 0.641172D-02 + 0.111957D+05 0.207435D-01 + 0.435529D+04 0.599446D-01 + 0.179590D+04 0.153544D+00 + 0.777059D+03 0.324245D+00 + 0.352153D+03 0.500000D+00 + 0.164404D+03 0.458143D+00 + 0.766100D+02 0.153165D+00 +Kr S + 0.300894D+04 -0.105565D-02 + 0.934159D+03 -0.106267D-01 + 0.362406D+03 -0.480760D-01 + 0.160841D+03 -0.991221D-01 + 0.387959D+02 0.343146D+00 + 0.197678D+02 0.500000D+00 + 0.100696D+02 0.203486D+00 +Kr S + 0.307554D+02 -0.166833D+00 + 0.159427D+02 -0.318114D+00 + 0.569154D+01 0.503258D+00 + 0.297249D+01 0.500000D+00 +Kr S + 0.333136D+01 0.480777D+00 + 0.161531D+01 0.500000D+00 +Kr S + 0.635377D+00 1.0000000 +Kr S + 0.294425D+00 1.0000000 +Kr S + 0.127176D+00 1.0000000 +Kr P + 0.199769D+06 0.293603D-04 + 0.307337D+05 0.599115D-03 + 0.727760D+04 0.556165D-02 + 0.236177D+04 0.319943D-01 + 0.901819D+03 0.141134D+00 + 0.383114D+03 0.500000D+00 +Kr P + 0.172664D+03 1.0000000 +Kr P + 0.817989D+02 1.0000000 +Kr P + 0.402120D+02 1.0000000 +Kr P + 0.200847D+02 1.0000000 +Kr P + 0.995672D+01 1.0000000 +Kr P + 0.482368D+01 1.0000000 +Kr P + 0.229571D+01 1.0000000 +Kr P + 0.101693D+01 1.0000000 +Kr P + 0.475144D+00 1.0000000 +Kr P + 0.201533D+00 1.0000000 +Kr P + 0.803412D-01 1.0000000 +Kr D + 0.972399D+03 0.402410D-03 + 0.295851D+03 0.372840D-02 + 0.114868D+03 0.208738D-01 + 0.498176D+02 0.818459D-01 + 0.233371D+02 0.211055D+00 + 0.115461D+02 0.390761D+00 + 0.576555D+01 0.500000D+00 +Kr D + 0.287468D+01 1.0000000 +Kr D + 0.139026D+01 1.0000000 +Kr D + 0.625781D+00 1.0000000 +Kr D + 0.257000D+00 1.0000000 +Kr F + 0.187000D+01 1.0000000 +Kr F + 0.470000D+00 1.0000000 +Kr G + 0.700000D+00 1.0000000 +end diff --git a/src/basis/libraries/pcsseg-4 b/src/basis/libraries/pcsseg-4 new file mode 100644 index 0000000000..9d2d26a0ce --- /dev/null +++ b/src/basis/libraries/pcsseg-4 @@ -0,0 +1,3282 @@ +# pcSseg-4 EMSL Basis Set Exchange Library 9/22/15 11:34 AM +# Elements References +# -------- ---------- +# H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr: Frank Jensen, Segmented Contracted Basis Sets Optimized for Nuclear Magnetic Shielding, J. Chem. Theory Comp. 11, 132 (2015). +# + + + +basis "H_pcSseg-4" SPHERICAL +H S + 0.300996D+04 0.994949D-04 + 0.451373D+03 0.772617D-03 + 0.102806D+03 0.405930D-02 + 0.291474D+02 0.170977D-01 + 0.952878D+01 0.615690D-01 + 0.345638D+01 0.192015D+00 + 0.135638D+01 0.500000D+00 +H S + 0.561300D+00 1.0000000 +H S + 0.241026D+00 1.0000000 +H S + 0.104273D+00 1.0000000 +H S + 0.439734D-01 1.0000000 +H P + 0.180000D+03 0.352640D-01 + 0.300000D+02 0.500000D+00 +H P + 0.660000D+01 1.0000000 +H P + 0.210000D+01 1.0000000 +H P + 0.950000D+00 1.0000000 +H P + 0.450000D+00 1.0000000 +H P + 0.150000D+00 1.0000000 +H D + 0.210000D+01 1.0000000 +H D + 0.700000D+00 1.0000000 +H D + 0.300000D+00 1.0000000 +H F + 0.250000D+01 1.0000000 +H F + 0.900000D+00 1.0000000 +H G + 0.320000D+01 1.0000000 +end +basis "He_pcSseg-4" SPHERICAL +He S + 0.877224D+04 0.112016D-03 + 0.131420D+04 0.870431D-03 + 0.299180D+03 0.456768D-02 + 0.847866D+02 0.191446D-01 + 0.276895D+02 0.679676D-01 + 0.100123D+02 0.204755D+00 + 0.389571D+01 0.500000D+00 +He S + 0.158365D+01 1.0000000 +He S + 0.657655D+00 1.0000000 +He S + 0.264806D+00 1.0000000 +He S + 0.105914D+00 1.0000000 +He P + 0.243000D+03 0.303650D-01 + 0.405000D+02 0.500000D+00 +He P + 0.890000D+01 1.0000000 +He P + 0.285000D+01 1.0000000 +He P + 0.130000D+01 1.0000000 +He P + 0.600000D+00 1.0000000 +He P + 0.200000D+00 1.0000000 +He D + 0.370000D+01 1.0000000 +He D + 0.120000D+01 1.0000000 +He D + 0.500000D+00 1.0000000 +He F + 0.410000D+01 1.0000000 +He F + 0.150000D+01 1.0000000 +He G + 0.465000D+01 1.0000000 +end +basis "Li_pcSseg-4" SPHERICAL +Li S + 0.884669D+05 0.125450D-04 + 0.132495D+05 0.975394D-04 + 0.301504D+04 0.513045D-03 + 0.854032D+03 0.216538D-02 + 0.278704D+03 0.786351D-02 + 0.100686D+03 0.253659D-01 + 0.394087D+02 0.719619D-01 + 0.164879D+02 0.181504D+00 + 0.734787D+01 0.348588D+00 + 0.359135D+01 0.532900D+00 + 0.195301D+01 0.500000D+00 + 0.101030D+01 0.770000D+00 +Li S + 0.377262D+02 0.102727D-02 + 0.778069D+01 0.171265D-01 + 0.195505D+01 0.158407D+00 + 0.481626D+00 0.500000D+00 +Li S + 0.229140D+00 1.0000000 +Li S + 0.932706D-01 1.0000000 +Li S + 0.417901D-01 1.0000000 +Li S + 0.179044D-01 1.0000000 +Li P + 0.189396D+03 0.318724D-02 + 0.291379D+02 0.616883D-01 + 0.677083D+01 0.500000D+00 +Li P + 0.197116D+01 1.0000000 +Li P + 0.653530D+00 1.0000000 +Li P + 0.258317D+00 1.0000000 +Li P + 0.105819D+00 1.0000000 +Li P + 0.431501D-01 1.0000000 +Li P + 0.165492D-01 1.0000000 +Li D + 0.175000D+01 1.0000000 +Li D + 0.300000D+00 1.0000000 +Li D + 0.110000D+00 1.0000000 +Li F + 0.500000D+00 1.0000000 +Li F + 0.200000D+00 1.0000000 +Li G + 0.550000D+00 1.0000000 +end +basis "Be_pcSseg-4" SPHERICAL +Be S + 0.242387D+06 0.671218D-05 + 0.363406D+05 0.520966D-04 + 0.828251D+04 0.273398D-03 + 0.235049D+04 0.115170D-02 + 0.768341D+03 0.418157D-02 + 0.277860D+03 0.135649D-01 + 0.108503D+03 0.399140D-01 + 0.450030D+02 0.104239D+00 + 0.196716D+02 0.241942D+00 + 0.877289D+01 0.442318D+00 + 0.455897D+01 0.500000D+00 + 0.212678D+01 0.715523D+00 +Be S + 0.467790D+02 0.167625D-02 + 0.120719D+02 0.254590D-01 + 0.347695D+01 0.199557D+00 + 0.102619D+01 0.500000D+00 +Be S + 0.480281D+00 1.0000000 +Be S + 0.195855D+00 1.0000000 +Be S + 0.821252D-01 1.0000000 +Be S + 0.340092D-01 1.0000000 +Be P + 0.291019D+03 0.316243D-02 + 0.447722D+02 0.614567D-01 + 0.104671D+02 0.500000D+00 +Be P + 0.311028D+01 1.0000000 +Be P + 0.104755D+01 1.0000000 +Be P + 0.413338D+00 1.0000000 +Be P + 0.168212D+00 1.0000000 +Be P + 0.675838D-01 1.0000000 +Be P + 0.255654D-01 1.0000000 +Be D + 0.335000D+01 1.0000000 +Be D + 0.570000D+00 1.0000000 +Be D + 0.210000D+00 1.0000000 +Be F + 0.750000D+00 1.0000000 +Be F + 0.300000D+00 1.0000000 +Be G + 0.800000D+00 1.0000000 +end +basis "B_pcSseg-4" SPHERICAL +B S + 0.432161D+06 0.545386D-05 + 0.649530D+05 0.421889D-04 + 0.148254D+05 0.221125D-03 + 0.420988D+04 0.931265D-03 + 0.137637D+04 0.338272D-02 + 0.497923D+03 0.109725D-01 + 0.194812D+03 0.322387D-01 + 0.814167D+02 0.842943D-01 + 0.355115D+02 0.200592D+00 + 0.163145D+02 0.354518D+00 + 0.833424D+01 0.500000D+00 + 0.378189D+01 0.664912D+00 +B S + 0.603010D+02 0.256607D-02 + 0.178042D+02 0.292357D-01 + 0.583388D+01 0.193257D+00 + 0.187876D+01 0.500000D+00 +B S + 0.922869D+00 1.0000000 +B S + 0.352789D+00 1.0000000 +B S + 0.143448D+00 1.0000000 +B S + 0.580750D-01 1.0000000 +B P + 0.147558D+04 0.496058D-03 + 0.227013D+03 0.100103D-01 + 0.538077D+02 0.901199D-01 + 0.170458D+02 0.500000D+00 +B P + 0.602063D+01 1.0000000 +B P + 0.262812D+01 1.0000000 +B P + 0.120656D+01 1.0000000 +B P + 0.574525D+00 1.0000000 +B P + 0.275979D+00 1.0000000 +B P + 0.129688D+00 1.0000000 +B P + 0.600059D-01 1.0000000 +B P + 0.263074D-01 1.0000000 +B D + 0.530000D+01 1.0000000 +B D + 0.190000D+01 1.0000000 +B D + 0.750000D+00 1.0000000 +B D + 0.350000D+00 1.0000000 +B D + 0.160000D+00 1.0000000 +B D + 0.600000D-01 1.0000000 +B F + 0.190000D+01 1.0000000 +B F + 0.800000D+00 1.0000000 +B F + 0.350000D+00 1.0000000 +B G + 0.165000D+01 1.0000000 +B G + 0.700000D+00 1.0000000 +B H + 0.175000D+01 1.0000000 +end +basis "C_pcSseg-4" SPHERICAL +C S + 0.713988D+06 0.405120D-05 + 0.107119D+06 0.314303D-04 + 0.244063D+05 0.165102D-03 + 0.692100D+04 0.696477D-03 + 0.226076D+04 0.253267D-02 + 0.817208D+03 0.823653D-02 + 0.319054D+03 0.243918D-01 + 0.132447D+03 0.657916D-01 + 0.578170D+02 0.152023D+00 + 0.267182D+02 0.301922D+00 + 0.123637D+02 0.500000D+00 + 0.546363D+01 0.540822D+00 +C S + 0.594006D+02 0.631685D-02 + 0.189467D+02 0.512142D-01 + 0.742270D+01 0.216146D+00 + 0.272239D+01 0.500000D+00 +C S + 0.131261D+01 1.0000000 +C S + 0.515235D+00 1.0000000 +C S + 0.209159D+00 1.0000000 +C S + 0.837574D-01 1.0000000 +C P + 0.246461D+04 0.486521D-03 + 0.379171D+03 0.987039D-02 + 0.897598D+02 0.896469D-01 + 0.286625D+02 0.500000D+00 +C P + 0.103114D+02 1.0000000 +C P + 0.445074D+01 1.0000000 +C P + 0.200750D+01 1.0000000 +C P + 0.943558D+00 1.0000000 +C P + 0.445090D+00 1.0000000 +C P + 0.206068D+00 1.0000000 +C P + 0.944742D-01 1.0000000 +C P + 0.407250D-01 1.0000000 +C D + 0.840000D+01 1.0000000 +C D + 0.300000D+01 1.0000000 +C D + 0.120000D+01 1.0000000 +C D + 0.550000D+00 1.0000000 +C D + 0.250000D+00 1.0000000 +C D + 0.100000D+00 1.0000000 +C F + 0.210000D+01 1.0000000 +C F + 0.900000D+00 1.0000000 +C F + 0.400000D+00 1.0000000 +C G + 0.210000D+01 1.0000000 +C G + 0.900000D+00 1.0000000 +C H + 0.185000D+01 1.0000000 +end +basis "N_pcSseg-4" SPHERICAL +N S + 0.857271D+06 0.442448D-05 + 0.128455D+06 0.343751D-04 + 0.292622D+05 0.180530D-03 + 0.829780D+04 0.761488D-03 + 0.271094D+04 0.276668D-02 + 0.980292D+03 0.898437D-02 + 0.382847D+03 0.265339D-01 + 0.158978D+03 0.711280D-01 + 0.696308D+02 0.160579D+00 + 0.319728D+02 0.322493D+00 + 0.145060D+02 0.500000D+00 + 0.658672D+01 0.426567D+00 +N S + 0.661063D+02 0.116808D-01 + 0.205880D+02 0.952102D-01 + 0.819692D+01 0.300172D+00 + 0.337474D+01 0.500000D+00 +N S + 0.165218D+01 1.0000000 +N S + 0.672072D+00 1.0000000 +N S + 0.275511D+00 1.0000000 +N S + 0.110252D+00 1.0000000 +N P + 0.370729D+04 0.481273D-03 + 0.570352D+03 0.976280D-02 + 0.135139D+03 0.889696D-01 + 0.433118D+02 0.500000D+00 +N P + 0.156814D+02 1.0000000 +N P + 0.666430D+01 1.0000000 +N P + 0.298248D+01 1.0000000 +N P + 0.139060D+01 1.0000000 +N P + 0.650502D+00 1.0000000 +N P + 0.300699D+00 1.0000000 +N P + 0.136515D+00 1.0000000 +N P + 0.579684D-01 1.0000000 +N D + 0.128000D+02 1.0000000 +N D + 0.440000D+01 1.0000000 +N D + 0.175000D+01 1.0000000 +N D + 0.800000D+00 1.0000000 +N D + 0.370000D+00 1.0000000 +N D + 0.150000D+00 1.0000000 +N F + 0.230000D+01 1.0000000 +N F + 0.100000D+01 1.0000000 +N F + 0.450000D+00 1.0000000 +N G + 0.255000D+01 1.0000000 +N G + 0.110000D+01 1.0000000 +N H + 0.195000D+01 1.0000000 +end +basis "O_pcSseg-4" SPHERICAL +O S + 0.114221D+07 0.429557D-05 + 0.171021D+06 0.334038D-04 + 0.389250D+05 0.175666D-03 + 0.110291D+05 0.741674D-03 + 0.360056D+04 0.269786D-02 + 0.130100D+04 0.876803D-02 + 0.508049D+03 0.258859D-01 + 0.211087D+03 0.694093D-01 + 0.927409D+02 0.154637D+00 + 0.422504D+02 0.324258D+00 + 0.183876D+02 0.500000D+00 + 0.834627D+01 0.309809D+00 +O S + 0.841167D+02 0.174688D-01 + 0.253595D+02 0.156321D+00 + 0.959138D+01 0.474758D+00 + 0.425904D+01 0.500000D+00 +O S + 0.190789D+01 1.0000000 +O S + 0.832617D+00 1.0000000 +O S + 0.352755D+00 1.0000000 +O S + 0.144545D+00 1.0000000 +O P + 0.580324D+04 0.484143D-03 + 0.892806D+03 0.984064D-02 + 0.211415D+03 0.903073D-01 + 0.683366D+02 0.500000D+00 +O P + 0.262298D+02 1.0000000 +O P + 0.116039D+02 1.0000000 +O P + 0.509765D+01 1.0000000 +O P + 0.233975D+01 1.0000000 +O P + 0.106681D+01 1.0000000 +O P + 0.470423D+00 1.0000000 +O P + 0.196221D+00 1.0000000 +O P + 0.770339D-01 1.0000000 +O D + 0.182000D+02 1.0000000 +O D + 0.600000D+01 1.0000000 +O D + 0.240000D+01 1.0000000 +O D + 0.110000D+01 1.0000000 +O D + 0.500000D+00 1.0000000 +O D + 0.200000D+00 1.0000000 +O F + 0.260000D+01 1.0000000 +O F + 0.115000D+01 1.0000000 +O F + 0.500000D+00 1.0000000 +O G + 0.305000D+01 1.0000000 +O G + 0.130000D+01 1.0000000 +O H + 0.205000D+01 1.0000000 +end +basis "F_pcSseg-4" SPHERICAL +F S + 0.149245D+07 0.421068D-05 + 0.223504D+06 0.327369D-04 + 0.508888D+05 0.172056D-03 + 0.144232D+05 0.726324D-03 + 0.470747D+04 0.264471D-02 + 0.169946D+04 0.861267D-02 + 0.662675D+03 0.255075D-01 + 0.274932D+03 0.685895D-01 + 0.120974D+03 0.151186D+00 + 0.551040D+02 0.322315D+00 + 0.235154D+02 0.500000D+00 + 0.105009D+02 0.235433D+00 +F S + 0.108252D+03 0.208399D-01 + 0.325577D+02 0.191120D+00 + 0.120150D+02 0.612293D+00 + 0.541101D+01 0.500000D+00 +F S + 0.229993D+01 1.0000000 +F S + 0.102395D+01 1.0000000 +F S + 0.440933D+00 1.0000000 +F S + 0.182580D+00 1.0000000 +F P + 0.672380D+04 0.480144D-03 + 0.103443D+04 0.975717D-02 + 0.244865D+03 0.894716D-01 + 0.788732D+02 0.500000D+00 +F P + 0.296998D+02 1.0000000 +F P + 0.130075D+02 1.0000000 +F P + 0.583556D+01 1.0000000 +F P + 0.271095D+01 1.0000000 +F P + 0.125029D+01 1.0000000 +F P + 0.558399D+00 1.0000000 +F P + 0.235082D+00 1.0000000 +F P + 0.936416D-01 1.0000000 +F D + 0.255000D+02 1.0000000 +F D + 0.800000D+01 1.0000000 +F D + 0.320000D+01 1.0000000 +F D + 0.145000D+01 1.0000000 +F D + 0.650000D+00 1.0000000 +F D + 0.250000D+00 1.0000000 +F F + 0.310000D+01 1.0000000 +F F + 0.135000D+01 1.0000000 +F F + 0.600000D+00 1.0000000 +F G + 0.360000D+01 1.0000000 +F G + 0.155000D+01 1.0000000 +F H + 0.215000D+01 1.0000000 +end +basis "Ne_pcSseg-4" SPHERICAL +Ne S + 0.200519D+07 0.392206D-05 + 0.300560D+06 0.304648D-04 + 0.684361D+05 0.160161D-03 + 0.193702D+05 0.678740D-03 + 0.629788D+04 0.248878D-02 + 0.226312D+04 0.816029D-02 + 0.878056D+03 0.243887D-01 + 0.361802D+03 0.665430D-01 + 0.158266D+03 0.148508D+00 + 0.709342D+02 0.326807D+00 + 0.297881D+02 0.500000D+00 + 0.132653D+02 0.181433D+00 +Ne S + 0.133958D+03 0.234717D-01 + 0.406258D+02 0.212489D+00 + 0.149669D+02 0.697485D+00 + 0.681893D+01 0.500000D+00 +Ne S + 0.280458D+01 1.0000000 +Ne S + 0.125646D+01 1.0000000 +Ne S + 0.543426D+00 1.0000000 +Ne S + 0.224780D+00 1.0000000 +Ne P + 0.760760D+04 0.481824D-03 + 0.117040D+04 0.978915D-02 + 0.277095D+03 0.895003D-01 + 0.892374D+02 0.500000D+00 +Ne P + 0.330683D+02 1.0000000 +Ne P + 0.139999D+02 1.0000000 +Ne P + 0.627791D+01 1.0000000 +Ne P + 0.291070D+01 1.0000000 +Ne P + 0.134658D+01 1.0000000 +Ne P + 0.610297D+00 1.0000000 +Ne P + 0.262248D+00 1.0000000 +Ne P + 0.106987D+00 1.0000000 +Ne D + 0.320000D+02 1.0000000 +Ne D + 0.101000D+02 1.0000000 +Ne D + 0.400000D+01 1.0000000 +Ne D + 0.185000D+01 1.0000000 +Ne D + 0.800000D+00 1.0000000 +Ne D + 0.300000D+00 1.0000000 +Ne F + 0.360000D+01 1.0000000 +Ne F + 0.155000D+01 1.0000000 +Ne F + 0.700000D+00 1.0000000 +Ne G + 0.420000D+01 1.0000000 +Ne G + 0.180000D+01 1.0000000 +Ne H + 0.225000D+01 1.0000000 +end +basis "Na_pcSseg-4" SPHERICAL +Na S + 0.309540D+07 0.227025D-05 + 0.461567D+06 0.178244D-04 + 0.104174D+06 0.948168D-04 + 0.293413D+05 0.402743D-03 + 0.954303D+04 0.147166D-02 + 0.343837D+04 0.481068D-02 + 0.133857D+04 0.143535D-01 + 0.554005D+03 0.393045D-01 + 0.241002D+03 0.976387D-01 + 0.108870D+03 0.212894D+00 + 0.509387D+02 0.379976D+00 + 0.244419D+02 0.500000D+00 + 0.117734D+02 0.381755D+00 + 0.563030D+01 0.103793D+00 +Na S + 0.125807D+03 -0.578418D-02 + 0.391912D+02 -0.443469D-01 + 0.144448D+02 -0.126688D+00 + 0.277102D+01 0.405840D+00 + 0.115947D+01 0.500000D+00 +Na S + 0.144232D+01 0.246385D+00 + 0.548802D+00 0.500000D+00 +Na S + 0.231000D+00 1.0000000 +Na S + 0.952929D-01 1.0000000 +Na S + 0.417204D-01 1.0000000 +Na S + 0.175659D-01 1.0000000 +Na P + 0.191651D+05 0.109746D-04 + 0.294848D+04 0.222984D-03 + 0.700747D+03 0.204966D-02 + 0.229090D+03 0.114737D-01 + 0.880653D+02 0.496425D-01 + 0.362213D+02 0.188541D+00 + 0.160725D+02 0.500000D+00 +Na P + 0.757547D+01 1.0000000 +Na P + 0.366221D+01 1.0000000 +Na P + 0.176584D+01 1.0000000 +Na P + 0.842395D+00 1.0000000 +Na P + 0.390140D+00 1.0000000 +Na P + 0.172619D+00 1.0000000 +Na P + 0.807000D-01 1.0000000 +Na P + 0.367000D-01 1.0000000 +Na P + 0.167000D-01 1.0000000 +Na D + 0.235000D+01 1.0000000 +Na D + 0.560000D+00 1.0000000 +Na D + 0.140000D+00 1.0000000 +Na F + 0.108000D+01 1.0000000 +Na F + 0.240000D+00 1.0000000 +Na G + 0.300000D+00 1.0000000 +end +basis "Mg_pcSseg-4" SPHERICAL +Mg S + 0.368901D+07 0.226101D-05 + 0.551274D+06 0.176931D-04 + 0.124720D+06 0.938399D-04 + 0.351973D+05 0.397641D-03 + 0.114689D+05 0.144898D-02 + 0.414218D+04 0.471921D-02 + 0.161749D+04 0.140154D-01 + 0.672134D+03 0.381692D-01 + 0.293772D+03 0.944709D-01 + 0.133336D+03 0.206035D+00 + 0.625579D+02 0.372727D+00 + 0.299620D+02 0.500000D+00 + 0.144193D+02 0.388575D+00 + 0.691028D+01 0.109201D+00 +Mg S + 0.148908D+03 -0.595860D-02 + 0.465525D+02 -0.450480D-01 + 0.173493D+02 -0.126530D+00 + 0.341836D+01 0.384595D+00 + 0.148605D+01 0.500000D+00 +Mg S + 0.190567D+01 0.223489D+00 + 0.738987D+00 0.500000D+00 +Mg S + 0.321000D+00 1.0000000 +Mg S + 0.146716D+00 1.0000000 +Mg S + 0.636243D-01 1.0000000 +Mg S + 0.270158D-01 1.0000000 +Mg P + 0.277388D+05 0.102351D-04 + 0.426751D+04 0.207623D-03 + 0.101507D+04 0.191257D-02 + 0.330816D+03 0.109199D-01 + 0.125804D+03 0.493124D-01 + 0.516334D+02 0.186448D+00 + 0.234596D+02 0.500000D+00 +Mg P + 0.111649D+02 1.0000000 +Mg P + 0.546781D+01 1.0000000 +Mg P + 0.266860D+01 1.0000000 +Mg P + 0.127921D+01 1.0000000 +Mg P + 0.604098D+00 1.0000000 +Mg P + 0.273645D+00 1.0000000 +Mg P + 0.122500D+00 1.0000000 +Mg P + 0.557000D-01 1.0000000 +Mg P + 0.253000D-01 1.0000000 +Mg D + 0.336000D+01 1.0000000 +Mg D + 0.800000D+00 1.0000000 +Mg D + 0.200000D+00 1.0000000 +Mg F + 0.135000D+01 1.0000000 +Mg F + 0.300000D+00 1.0000000 +Mg G + 0.350000D+00 1.0000000 +end +basis "Al_pcSseg-4" SPHERICAL +Al S + 0.460419D+07 0.207723D-05 + 0.692204D+06 0.160616D-04 + 0.158265D+06 0.839360D-04 + 0.450079D+05 0.353277D-03 + 0.147180D+05 0.128565D-02 + 0.531773D+04 0.419754D-02 + 0.207237D+04 0.125509D-01 + 0.856128D+03 0.347310D-01 + 0.370174D+03 0.880824D-01 + 0.165993D+03 0.196479D+00 + 0.770255D+02 0.364550D+00 + 0.365343D+02 0.500000D+00 + 0.174961D+02 0.396920D+00 + 0.837373D+01 0.115575D+00 +Al S + 0.175078D+03 -0.576577D-02 + 0.548287D+02 -0.433508D-01 + 0.205925D+02 -0.120752D+00 + 0.408631D+01 0.366115D+00 + 0.179475D+01 0.500000D+00 +Al S + 0.239927D+01 0.223033D+00 + 0.923002D+00 0.500000D+00 +Al S + 0.450563D+00 1.0000000 +Al S + 0.209053D+00 1.0000000 +Al S + 0.937742D-01 1.0000000 +Al S + 0.410579D-01 1.0000000 +Al P + 0.369674D+05 0.100229D-04 + 0.568730D+04 0.205782D-03 + 0.134353D+04 0.191905D-02 + 0.435837D+03 0.110897D-01 + 0.165334D+03 0.505256D-01 + 0.686126D+02 0.185794D+00 + 0.318820D+02 0.500000D+00 +Al P + 0.154353D+02 1.0000000 +Al P + 0.775754D+01 1.0000000 +Al P + 0.392493D+01 1.0000000 +Al P + 0.197568D+01 1.0000000 +Al P + 0.998831D+00 1.0000000 +Al P + 0.506362D+00 1.0000000 +Al P + 0.258741D+00 1.0000000 +Al P + 0.115669D+00 1.0000000 +Al P + 0.510079D-01 1.0000000 +Al P + 0.211813D-01 1.0000000 +Al D + 0.178100D+02 1.0000000 +Al D + 0.509000D+01 1.0000000 +Al D + 0.175000D+01 1.0000000 +Al D + 0.630000D+00 1.0000000 +Al D + 0.270000D+00 1.0000000 +Al D + 0.110000D+00 1.0000000 +Al F + 0.217000D+01 1.0000000 +Al F + 0.510000D+00 1.0000000 +Al F + 0.210000D+00 1.0000000 +Al G + 0.114000D+01 1.0000000 +Al G + 0.380000D+00 1.0000000 +Al H + 0.690000D+00 1.0000000 +end +basis "Si_pcSseg-4" SPHERICAL +Si S + 0.503073D+07 0.224618D-05 + 0.760821D+06 0.172411D-04 + 0.174213D+06 0.901025D-04 + 0.495621D+05 0.378866D-03 + 0.162211D+05 0.137712D-02 + 0.586330D+04 0.449368D-02 + 0.228796D+04 0.133718D-01 + 0.950174D+03 0.364875D-01 + 0.415107D+03 0.907139D-01 + 0.188396D+03 0.199042D+00 + 0.883505D+02 0.366098D+00 + 0.421838D+02 0.500000D+00 + 0.203092D+02 0.394932D+00 + 0.977313D+01 0.114634D+00 +Si S + 0.203524D+03 -0.552632D-02 + 0.637849D+02 -0.414554D-01 + 0.241048D+02 -0.114555D+00 + 0.481663D+01 0.347374D+00 + 0.215988D+01 0.500000D+00 +Si S + 0.298569D+01 0.202497D+00 + 0.113273D+01 0.500000D+00 +Si S + 0.617294D+00 1.0000000 +Si S + 0.271986D+00 1.0000000 +Si S + 0.123448D+00 1.0000000 +Si S + 0.546559D-01 1.0000000 +Si P + 0.419467D+05 0.956099D-05 + 0.645333D+04 0.196905D-03 + 0.151969D+04 0.184624D-02 + 0.492336D+03 0.106694D-01 + 0.186978D+03 0.484398D-01 + 0.772959D+02 0.182276D+00 + 0.353303D+02 0.500000D+00 +Si P + 0.169714D+02 1.0000000 +Si P + 0.849433D+01 1.0000000 +Si P + 0.436211D+01 1.0000000 +Si P + 0.226536D+01 1.0000000 +Si P + 0.116493D+01 1.0000000 +Si P + 0.596228D+00 1.0000000 +Si P + 0.291451D+00 1.0000000 +Si P + 0.138548D+00 1.0000000 +Si P + 0.645939D-01 1.0000000 +Si P + 0.283355D-01 1.0000000 +Si D + 0.195200D+02 1.0000000 +Si D + 0.558000D+01 1.0000000 +Si D + 0.192000D+01 1.0000000 +Si D + 0.690000D+00 1.0000000 +Si D + 0.299000D+00 1.0000000 +Si D + 0.125000D+00 1.0000000 +Si F + 0.264000D+01 1.0000000 +Si F + 0.620000D+00 1.0000000 +Si F + 0.260000D+00 1.0000000 +Si G + 0.135000D+01 1.0000000 +Si G + 0.450000D+00 1.0000000 +Si H + 0.780000D+00 1.0000000 +end +basis "P_pcSseg-4" SPHERICAL +P S + 0.596579D+07 0.216386D-05 + 0.893793D+06 0.167910D-04 + 0.203761D+06 0.880959D-04 + 0.578637D+05 0.370827D-03 + 0.189280D+05 0.134693D-02 + 0.685081D+04 0.438172D-02 + 0.267831D+04 0.130145D-01 + 0.111333D+04 0.355500D-01 + 0.486327D+03 0.886143D-01 + 0.220774D+03 0.194855D+00 + 0.103557D+03 0.361500D+00 + 0.493434D+02 0.500000D+00 + 0.237206D+02 0.399048D+00 + 0.114226D+02 0.117537D+00 +P S + 0.235278D+03 -0.525774D-02 + 0.737171D+02 -0.395662D-01 + 0.279575D+02 -0.109198D+00 + 0.557984D+01 0.337407D+00 + 0.256989D+01 0.500000D+00 +P S + 0.367567D+01 0.170946D+00 + 0.138706D+01 0.500000D+00 +P S + 0.873722D+00 1.0000000 +P S + 0.353286D+00 1.0000000 +P S + 0.160212D+00 1.0000000 +P S + 0.705645D-01 1.0000000 +P P + 0.503654D+05 0.979729D-05 + 0.774853D+04 0.200058D-03 + 0.183575D+04 0.185806D-02 + 0.596685D+03 0.107118D-01 + 0.227154D+03 0.485995D-01 + 0.945463D+02 0.180919D+00 + 0.435847D+02 0.500000D+00 +P P + 0.210489D+02 1.0000000 +P P + 0.105794D+02 1.0000000 +P P + 0.547778D+01 1.0000000 +P P + 0.292724D+01 1.0000000 +P P + 0.156529D+01 1.0000000 +P P + 0.835185D+00 1.0000000 +P P + 0.403822D+00 1.0000000 +P P + 0.192936D+00 1.0000000 +P P + 0.902332D-01 1.0000000 +P P + 0.395397D-01 1.0000000 +P D + 0.212300D+02 1.0000000 +P D + 0.607000D+01 1.0000000 +P D + 0.209000D+01 1.0000000 +P D + 0.750000D+00 1.0000000 +P D + 0.325000D+00 1.0000000 +P D + 0.135000D+00 1.0000000 +P F + 0.312000D+01 1.0000000 +P F + 0.730000D+00 1.0000000 +P F + 0.300000D+00 1.0000000 +P G + 0.155000D+01 1.0000000 +P G + 0.520000D+00 1.0000000 +P H + 0.870000D+00 1.0000000 +end +basis "S_pcSseg-4" SPHERICAL +S S + 0.687287D+07 0.213744D-05 + 0.102886D+07 0.166157D-04 + 0.234513D+06 0.871462D-04 + 0.665640D+05 0.367199D-03 + 0.217755D+05 0.133234D-02 + 0.789124D+04 0.432319D-02 + 0.308980D+04 0.128205D-01 + 0.128639D+04 0.349485D-01 + 0.563195D+03 0.869519D-01 + 0.256296D+03 0.191329D+00 + 0.120414D+03 0.357526D+00 + 0.573929D+02 0.500000D+00 + 0.276317D+02 0.405883D+00 + 0.133347D+02 0.123968D+00 +S S + 0.269041D+03 -0.495730D-02 + 0.843045D+02 -0.373704D-01 + 0.320885D+02 -0.102889D+00 + 0.636829D+01 0.333738D+00 + 0.297852D+01 0.500000D+00 +S S + 0.437503D+01 0.136761D+00 + 0.160609D+01 0.500000D+00 +S S + 0.116514D+01 1.0000000 +S S + 0.441473D+00 1.0000000 +S S + 0.202390D+00 1.0000000 +S S + 0.897637D-01 1.0000000 +S P + 0.607182D+05 0.976173D-05 + 0.934126D+04 0.198825D-03 + 0.221763D+04 0.184030D-02 + 0.722046D+03 0.105991D-01 + 0.275340D+03 0.481224D-01 + 0.115225D+03 0.177868D+00 + 0.533698D+02 0.500000D+00 +S P + 0.257794D+02 1.0000000 +S P + 0.129610D+02 1.0000000 +S P + 0.672387D+01 1.0000000 +S P + 0.359246D+01 1.0000000 +S P + 0.190168D+01 1.0000000 +S P + 0.100110D+01 1.0000000 +S P + 0.483175D+00 1.0000000 +S P + 0.229624D+00 1.0000000 +S P + 0.105501D+00 1.0000000 +S P + 0.453705D-01 1.0000000 +S D + 0.229300D+02 1.0000000 +S D + 0.655000D+01 1.0000000 +S D + 0.226000D+01 1.0000000 +S D + 0.810000D+00 1.0000000 +S D + 0.351000D+00 1.0000000 +S D + 0.146000D+00 1.0000000 +S F + 0.359000D+01 1.0000000 +S F + 0.840000D+00 1.0000000 +S F + 0.350000D+00 1.0000000 +S G + 0.176000D+01 1.0000000 +S G + 0.590000D+00 1.0000000 +S H + 0.950000D+00 1.0000000 +end +basis "Cl_pcSseg-4" SPHERICAL +Cl S + 0.786120D+07 0.210123D-05 + 0.118122D+07 0.162574D-04 + 0.269743D+06 0.850988D-04 + 0.767032D+05 0.357678D-03 + 0.251276D+05 0.129634D-02 + 0.911025D+04 0.420873D-02 + 0.356426D+04 0.125163D-01 + 0.148113D+04 0.342479D-01 + 0.647357D+03 0.854300D-01 + 0.294508D+03 0.188242D+00 + 0.138396D+03 0.353999D+00 + 0.658996D+02 0.500000D+00 + 0.317126D+02 0.410532D+00 + 0.153096D+02 0.127680D+00 +Cl S + 0.305424D+03 -0.486132D-02 + 0.956534D+02 -0.367825D-01 + 0.364979D+02 -0.101111D+00 + 0.723735D+01 0.337485D+00 + 0.343657D+01 0.500000D+00 +Cl S + 0.515520D+01 0.109646D+00 + 0.185755D+01 0.500000D+00 +Cl S + 0.143807D+01 1.0000000 +Cl S + 0.527375D+00 1.0000000 +Cl S + 0.243101D+00 1.0000000 +Cl S + 0.108589D+00 1.0000000 +Cl P + 0.717255D+05 0.993737D-05 + 0.110347D+05 0.200144D-03 + 0.263953D+04 0.183052D-02 + 0.863102D+03 0.104978D-01 + 0.330063D+03 0.476005D-01 + 0.138927D+03 0.174677D+00 + 0.645832D+02 0.500000D+00 +Cl P + 0.311603D+02 1.0000000 +Cl P + 0.156269D+02 1.0000000 +Cl P + 0.809719D+01 1.0000000 +Cl P + 0.435012D+01 1.0000000 +Cl P + 0.232196D+01 1.0000000 +Cl P + 0.123721D+01 1.0000000 +Cl P + 0.602356D+00 1.0000000 +Cl P + 0.288722D+00 1.0000000 +Cl P + 0.132337D+00 1.0000000 +Cl P + 0.570841D-01 1.0000000 +Cl D + 0.246300D+02 1.0000000 +Cl D + 0.704000D+01 1.0000000 +Cl D + 0.243000D+01 1.0000000 +Cl D + 0.870000D+00 1.0000000 +Cl D + 0.377000D+00 1.0000000 +Cl D + 0.157000D+00 1.0000000 +Cl F + 0.406000D+01 1.0000000 +Cl F + 0.950000D+00 1.0000000 +Cl F + 0.390000D+00 1.0000000 +Cl G + 0.197000D+01 1.0000000 +Cl G + 0.660000D+00 1.0000000 +Cl H + 0.104000D+01 1.0000000 +end +basis "Ar_pcSseg-4" SPHERICAL +Ar S + 0.940083D+07 0.193786D-05 + 0.140986D+07 0.150531D-04 + 0.320754D+06 0.792439D-04 + 0.908742D+05 0.334568D-03 + 0.296874D+05 0.121621D-02 + 0.107425D+05 0.395689D-02 + 0.419780D+04 0.117839D-01 + 0.174335D+04 0.323069D-01 + 0.761177D+03 0.810894D-01 + 0.345501D+03 0.180747D+00 + 0.161531D+03 0.346986D+00 + 0.764434D+02 0.500000D+00 + 0.366742D+02 0.420212D+00 + 0.176891D+02 0.136425D+00 +Ar S + 0.343672D+03 -0.487486D-02 + 0.107608D+03 -0.369678D-01 + 0.411636D+02 -0.101317D+00 + 0.817968D+01 0.344553D+00 + 0.393705D+01 0.500000D+00 +Ar S + 0.603258D+01 0.986250D-01 + 0.218845D+01 0.500000D+00 +Ar S + 0.172800D+01 1.0000000 +Ar S + 0.625621D+00 1.0000000 +Ar S + 0.288456D+00 1.0000000 +Ar S + 0.128687D+00 1.0000000 +Ar P + 0.845362D+05 0.100816D-04 + 0.130056D+05 0.201598D-03 + 0.312798D+04 0.182827D-02 + 0.102602D+04 0.104504D-01 + 0.393586D+03 0.472167D-01 + 0.166815D+03 0.171607D+00 + 0.778658D+02 0.500000D+00 +Ar P + 0.375580D+02 1.0000000 +Ar P + 0.188097D+02 1.0000000 +Ar P + 0.973341D+01 1.0000000 +Ar P + 0.524615D+01 1.0000000 +Ar P + 0.281591D+01 1.0000000 +Ar P + 0.151138D+01 1.0000000 +Ar P + 0.739692D+00 1.0000000 +Ar P + 0.355360D+00 1.0000000 +Ar P + 0.161772D+00 1.0000000 +Ar P + 0.698203D-01 1.0000000 +Ar D + 0.263300D+02 1.0000000 +Ar D + 0.753000D+01 1.0000000 +Ar D + 0.260000D+01 1.0000000 +Ar D + 0.930000D+00 1.0000000 +Ar D + 0.410000D+00 1.0000000 +Ar D + 0.170000D+00 1.0000000 +Ar F + 0.453000D+01 1.0000000 +Ar F + 0.106000D+01 1.0000000 +Ar F + 0.440000D+00 1.0000000 +Ar G + 0.218000D+01 1.0000000 +Ar G + 0.730000D+00 1.0000000 +Ar H + 0.112000D+01 1.0000000 +end +basis "K_pcSseg-4" SPHERICAL +K S + 0.128211D+08 0.157289D-05 + 0.195505D+07 0.118680D-04 + 0.455289D+06 0.603836D-04 + 0.132065D+06 0.247222D-03 + 0.440854D+05 0.875061D-03 + 0.162719D+05 0.277959D-02 + 0.647990D+04 0.810491D-02 + 0.274217D+04 0.218429D-01 + 0.122227D+04 0.541716D-01 + 0.567953D+03 0.122425D+00 + 0.275423D+03 0.238835D+00 + 0.137190D+03 0.402752D+00 + 0.685848D+02 0.500000D+00 + 0.343610D+02 0.357895D+00 + 0.168661D+02 0.896611D-01 +K S + 0.790350D+03 -0.108282D-02 + 0.244538D+03 -0.107226D-01 + 0.953501D+02 -0.454301D-01 + 0.423148D+02 -0.928957D-01 + 0.966326D+01 0.312153D+00 + 0.494584D+01 0.500000D+00 + 0.252666D+01 0.299123D+00 +K S + 0.334224D+02 0.420555D-02 + 0.796628D+01 -0.128623D+00 + 0.339995D+01 -0.370353D+00 + 0.230738D+01 -0.684589D-01 + 0.118313D+01 0.500000D+00 +K S + 0.582638D+00 1.0000000 +K S + 0.257901D+00 1.0000000 +K S + 0.732000D-01 1.0000000 +K S + 0.446597D-01 1.0000000 +K S + 0.172812D-01 1.0000000 +K P + 0.943498D+05 0.108888D-04 + 0.145154D+05 0.218532D-03 + 0.349105D+04 0.197269D-02 + 0.115239D+04 0.110974D-01 + 0.446460D+03 0.491421D-01 + 0.191875D+03 0.173982D+00 + 0.909163D+02 0.500000D+00 +K P + 0.443872D+02 1.0000000 +K P + 0.224116D+02 1.0000000 +K P + 0.116863D+02 1.0000000 +K P + 0.637926D+01 1.0000000 +K P + 0.348196D+01 1.0000000 +K P + 0.190230D+01 1.0000000 +K P + 0.945519D+00 1.0000000 +K P + 0.468266D+00 1.0000000 +K P + 0.224862D+00 1.0000000 +K P + 0.103516D+00 1.0000000 +K P + 0.325000D-01 1.0000000 +K D + 0.383422D+02 0.248398D-01 + 0.112463D+02 0.154055D+00 + 0.419852D+01 0.500000D+00 +K D + 0.162153D+01 1.0000000 +K D + 0.633268D+00 1.0000000 +K D + 0.236198D+00 1.0000000 +K D + 0.856178D-01 1.0000000 +K D + 0.296926D-01 1.0000000 +K F + 0.128000D+01 1.0000000 +K F + 0.320000D+00 1.0000000 +K G + 0.480000D+00 1.0000000 +end +basis "Ca_pcSseg-4" SPHERICAL +Ca S + 0.151500D+08 0.142007D-05 + 0.232696D+07 0.106149D-04 + 0.544249D+06 0.537535D-04 + 0.158638D+06 0.218135D-03 + 0.533848D+05 0.762097D-03 + 0.198803D+05 0.239468D-02 + 0.797475D+04 0.694106D-02 + 0.338548D+04 0.187886D-01 + 0.150427D+04 0.473932D-01 + 0.693007D+03 0.109740D+00 + 0.331456D+03 0.222992D+00 + 0.161824D+03 0.391582D+00 + 0.795856D+02 0.500000D+00 + 0.394504D+02 0.367882D+00 + 0.192411D+02 0.957142D-01 +Ca S + 0.881936D+03 -0.109148D-02 + 0.273014D+03 -0.108354D-01 + 0.106283D+03 -0.463677D-01 + 0.471391D+02 -0.947467D-01 + 0.107909D+02 0.321659D+00 + 0.557686D+01 0.500000D+00 + 0.291114D+01 0.301945D+00 +Ca S + 0.367198D+02 0.515590D-02 + 0.929043D+01 -0.134031D+00 + 0.399823D+01 -0.421045D+00 + 0.266148D+01 -0.782585D-01 + 0.141715D+01 0.500000D+00 +Ca S + 0.719293D+00 1.0000000 +Ca S + 0.327323D+00 1.0000000 +Ca S + 0.895441D-01 1.0000000 +Ca S + 0.443989D-01 1.0000000 +Ca S + 0.200667D-01 1.0000000 +Ca P + 0.108978D+06 0.109040D-04 + 0.167659D+05 0.218710D-03 + 0.403366D+04 0.197329D-02 + 0.133384D+04 0.110489D-01 + 0.518864D+03 0.486084D-01 + 0.224229D+03 0.171257D+00 + 0.106378D+03 0.500000D+00 +Ca P + 0.519202D+02 1.0000000 +Ca P + 0.262484D+02 1.0000000 +Ca P + 0.137695D+02 1.0000000 +Ca P + 0.766649D+01 1.0000000 +Ca P + 0.430974D+01 1.0000000 +Ca P + 0.241029D+01 1.0000000 +Ca P + 0.121644D+01 1.0000000 +Ca P + 0.609261D+00 1.0000000 +Ca P + 0.300562D+00 1.0000000 +Ca P + 0.142980D+00 1.0000000 +Ca P + 0.447000D-01 1.0000000 +Ca D + 0.504049D+02 0.217062D-01 + 0.148347D+02 0.142375D+00 + 0.551603D+01 0.500000D+00 +Ca D + 0.214182D+01 1.0000000 +Ca D + 0.855031D+00 1.0000000 +Ca D + 0.328499D+00 1.0000000 +Ca D + 0.121643D+00 1.0000000 +Ca D + 0.423087D-01 1.0000000 +Ca F + 0.160000D+01 1.0000000 +Ca F + 0.400000D+00 1.0000000 +Ca G + 0.600000D+00 1.0000000 +end +basis "Sc_pcSseg-4" SPHERICAL +Sc S + 0.167006D+08 0.141669D-05 + 0.256190D+07 0.106004D-04 + 0.599004D+06 0.537303D-04 + 0.173986D+06 0.220079D-03 + 0.580917D+05 0.777577D-03 + 0.215315D+05 0.244588D-02 + 0.862839D+04 0.708304D-02 + 0.366473D+04 0.191158D-01 + 0.163403D+04 0.477106D-01 + 0.759131D+03 0.108690D+00 + 0.366812D+03 0.218895D+00 + 0.180101D+03 0.387143D+00 + 0.885318D+02 0.500000D+00 + 0.437774D+02 0.369069D+00 + 0.213401D+02 0.956216D-01 +Sc S + 0.981558D+03 -0.108899D-02 + 0.303724D+03 -0.108592D-01 + 0.118040D+03 -0.469341D-01 + 0.522923D+02 -0.961311D-01 + 0.119907D+02 0.329261D+00 + 0.622403D+01 0.500000D+00 + 0.329148D+01 0.296952D+00 +Sc S + 0.407422D+02 0.551069D-02 + 0.107570D+02 -0.122889D+00 + 0.478990D+01 -0.386766D+00 + 0.307266D+01 -0.133687D+00 + 0.166061D+01 0.500000D+00 +Sc S + 0.835484D+00 1.0000000 +Sc S + 0.381859D+00 1.0000000 +Sc S + 0.109541D+00 1.0000000 +Sc S + 0.528122D-01 1.0000000 +Sc S + 0.230634D-01 1.0000000 +Sc P + 0.127281D+06 0.107380D-04 + 0.195817D+05 0.215254D-03 + 0.470644D+04 0.195052D-02 + 0.155089D+04 0.110171D-01 + 0.602197D+03 0.485270D-01 + 0.261388D+03 0.169436D+00 + 0.124414D+03 0.500000D+00 +Sc P + 0.608496D+02 1.0000000 +Sc P + 0.308203D+02 1.0000000 +Sc P + 0.161693D+02 1.0000000 +Sc P + 0.894018D+01 1.0000000 +Sc P + 0.497348D+01 1.0000000 +Sc P + 0.276195D+01 1.0000000 +Sc P + 0.140158D+01 1.0000000 +Sc P + 0.708609D+00 1.0000000 +Sc P + 0.353143D+00 1.0000000 +Sc P + 0.168490D+00 1.0000000 +Sc P + 0.520000D-01 1.0000000 +Sc D + 0.231566D+03 0.196458D-02 + 0.717384D+02 0.159984D-01 + 0.283537D+02 0.802181D-01 + 0.124144D+02 0.263993D+00 + 0.652349D+01 0.500000D+00 +Sc D + 0.339016D+01 1.0000000 +Sc D + 0.172386D+01 1.0000000 +Sc D + 0.857445D+00 1.0000000 +Sc D + 0.411953D+00 1.0000000 +Sc D + 0.193304D+00 1.0000000 +Sc D + 0.866076D-01 1.0000000 +Sc D + 0.356795D-01 1.0000000 +Sc F + 0.108910D+02 1.0000000 +Sc F + 0.340300D+01 1.0000000 +Sc F + 0.126100D+01 1.0000000 +Sc F + 0.525000D+00 1.0000000 +Sc F + 0.219000D+00 1.0000000 +Sc G + 0.588200D+01 1.0000000 +Sc G + 0.147100D+01 1.0000000 +Sc G + 0.368000D+00 1.0000000 +Sc H + 0.317700D+01 1.0000000 +Sc H + 0.706000D+00 1.0000000 +Sc I + 0.160900D+01 1.0000000 +end +basis "Ti_pcSseg-4" SPHERICAL +Ti S + 0.181999D+08 0.142996D-05 + 0.278324D+07 0.107776D-04 + 0.647687D+06 0.548899D-04 + 0.187849D+06 0.224710D-03 + 0.626946D+05 0.796067D-03 + 0.231232D+05 0.253153D-02 + 0.921601D+04 0.735214D-02 + 0.391816D+04 0.196277D-01 + 0.176009D+04 0.482548D-01 + 0.824313D+03 0.108972D+00 + 0.401107D+03 0.217817D+00 + 0.197987D+03 0.385376D+00 + 0.974838D+02 0.500000D+00 + 0.482278D+02 0.369220D+00 + 0.235485D+02 0.956354D-01 +Ti S + 0.107766D+04 -0.110696D-02 + 0.333832D+03 -0.110202D-01 + 0.129798D+03 -0.477285D-01 + 0.575883D+02 -0.972968D-01 + 0.132809D+02 0.335157D+00 + 0.692466D+01 0.500000D+00 + 0.370277D+01 0.294605D+00 +Ti S + 0.452667D+02 0.558261D-02 + 0.123300D+02 -0.109349D+00 + 0.563287D+01 -0.356392D+00 + 0.343530D+01 -0.169327D+00 + 0.191435D+01 0.500000D+00 +Ti S + 0.947138D+00 1.0000000 +Ti S + 0.433475D+00 1.0000000 +Ti S + 0.129277D+00 1.0000000 +Ti S + 0.610662D-01 1.0000000 +Ti S + 0.259817D-01 1.0000000 +Ti P + 0.146463D+06 0.105908D-04 + 0.225327D+05 0.212274D-03 + 0.541919D+04 0.192088D-02 + 0.178765D+04 0.108368D-01 + 0.694907D+03 0.477261D-01 + 0.302326D+03 0.166683D+00 + 0.143696D+03 0.500000D+00 +Ti P + 0.702072D+02 1.0000000 +Ti P + 0.355656D+02 1.0000000 +Ti P + 0.186593D+02 1.0000000 +Ti P + 0.102967D+02 1.0000000 +Ti P + 0.572576D+01 1.0000000 +Ti P + 0.318326D+01 1.0000000 +Ti P + 0.163028D+01 1.0000000 +Ti P + 0.827529D+00 1.0000000 +Ti P + 0.412150D+00 1.0000000 +Ti P + 0.196303D+00 1.0000000 +Ti P + 0.610000D-01 1.0000000 +Ti D + 0.278054D+03 0.168760D-02 + 0.858579D+02 0.142003D-01 + 0.335116D+02 0.747091D-01 + 0.145222D+02 0.256858D+00 + 0.749333D+01 0.500000D+00 +Ti D + 0.392810D+01 1.0000000 +Ti D + 0.201175D+01 1.0000000 +Ti D + 0.101011D+01 1.0000000 +Ti D + 0.497405D+00 1.0000000 +Ti D + 0.238465D+00 1.0000000 +Ti D + 0.109524D+00 1.0000000 +Ti D + 0.467927D-01 1.0000000 +Ti F + 0.119800D+02 1.0000000 +Ti F + 0.374400D+01 1.0000000 +Ti F + 0.138700D+01 1.0000000 +Ti F + 0.578000D+00 1.0000000 +Ti F + 0.241000D+00 1.0000000 +Ti G + 0.647100D+01 1.0000000 +Ti G + 0.161800D+01 1.0000000 +Ti G + 0.404000D+00 1.0000000 +Ti H + 0.349400D+01 1.0000000 +Ti H + 0.776000D+00 1.0000000 +Ti I + 0.177000D+01 1.0000000 +end +basis "V_pcSseg-4" SPHERICAL +V S + 0.195330D+08 0.147252D-05 + 0.298271D+07 0.111004D-04 + 0.693884D+06 0.566446D-04 + 0.200684D+06 0.233160D-03 + 0.667272D+05 0.829610D-03 + 0.245785D+05 0.263321D-02 + 0.980901D+04 0.762534D-02 + 0.417163D+04 0.203893D-01 + 0.187352D+04 0.499487D-01 + 0.881120D+03 0.111250D+00 + 0.432226D+03 0.219290D+00 + 0.214989D+03 0.385894D+00 + 0.106374D+03 0.500000D+00 + 0.528236D+02 0.369188D+00 + 0.258819D+02 0.961083D-01 +V S + 0.118303D+04 -0.110773D-02 + 0.366454D+03 -0.110476D-01 + 0.142393D+03 -0.480853D-01 + 0.632000D+02 -0.977953D-01 + 0.146273D+02 0.339294D+00 + 0.761673D+01 0.500000D+00 + 0.407694D+01 0.283244D+00 +V S + 0.500596D+02 0.540830D-02 + 0.140934D+02 -0.919547D-01 + 0.659746D+01 -0.316376D+00 + 0.385407D+01 -0.188152D+00 + 0.213523D+01 0.500000D+00 +V S + 0.104459D+01 1.0000000 +V S + 0.479077D+00 1.0000000 +V S + 0.147609D+00 1.0000000 +V S + 0.678090D-01 1.0000000 +V S + 0.281996D-01 1.0000000 +V P + 0.167958D+06 0.104415D-04 + 0.258397D+05 0.209934D-03 + 0.620235D+04 0.190539D-02 + 0.204668D+04 0.107240D-01 + 0.798076D+03 0.469417D-01 + 0.348725D+03 0.163701D+00 + 0.165506D+03 0.500000D+00 +V P + 0.807281D+02 1.0000000 +V P + 0.408634D+02 1.0000000 +V P + 0.214060D+02 1.0000000 +V P + 0.117421D+02 1.0000000 +V P + 0.648653D+01 1.0000000 +V P + 0.358655D+01 1.0000000 +V P + 0.184179D+01 1.0000000 +V P + 0.934960D+00 1.0000000 +V P + 0.465730D+00 1.0000000 +V P + 0.221427D+00 1.0000000 +V P + 0.690000D-01 1.0000000 +V D + 0.338225D+03 0.134662D-02 + 0.103993D+03 0.117171D-01 + 0.401917D+02 0.643554D-01 + 0.173250D+02 0.229847D+00 + 0.868744D+01 0.500000D+00 +V D + 0.444239D+01 1.0000000 +V D + 0.227477D+01 1.0000000 +V D + 0.115226D+01 1.0000000 +V D + 0.573457D+00 1.0000000 +V D + 0.277016D+00 1.0000000 +V D + 0.128059D+00 1.0000000 +V D + 0.550464D-01 1.0000000 +V F + 0.131780D+02 1.0000000 +V F + 0.411800D+01 1.0000000 +V F + 0.152500D+01 1.0000000 +V F + 0.636000D+00 1.0000000 +V F + 0.265000D+00 1.0000000 +V G + 0.711800D+01 1.0000000 +V G + 0.177900D+01 1.0000000 +V G + 0.445000D+00 1.0000000 +V H + 0.384400D+01 1.0000000 +V H + 0.854000D+00 1.0000000 +V I + 0.194700D+01 1.0000000 +end +basis "Cr_pcSseg-4" SPHERICAL +Cr S + 0.206236D+08 0.154600D-05 + 0.313624D+07 0.117141D-04 + 0.726638D+06 0.600895D-04 + 0.209566D+06 0.248174D-03 + 0.694853D+05 0.885614D-03 + 0.256284D+05 0.278576D-02 + 0.103081D+05 0.795002D-02 + 0.441499D+04 0.211522D-01 + 0.198858D+04 0.517740D-01 + 0.935786D+03 0.115233D+00 + 0.459982D+03 0.224159D+00 + 0.230671D+03 0.387661D+00 + 0.115022D+03 0.500000D+00 + 0.573778D+02 0.368552D+00 + 0.281959D+02 0.954567D-01 +Cr S + 0.128632D+04 -0.111947D-02 + 0.398550D+03 -0.111657D-01 + 0.154905D+03 -0.485697D-01 + 0.689277D+02 -0.978841D-01 + 0.160651D+02 0.341402D+00 + 0.835185D+01 0.500000D+00 + 0.446486D+01 0.273420D+00 +Cr S + 0.556747D+02 0.506962D-02 + 0.158568D+02 -0.789947D-01 + 0.749825D+01 -0.293700D+00 + 0.416361D+01 -0.182544D+00 + 0.234756D+01 0.500000D+00 +Cr S + 0.113619D+01 1.0000000 +Cr S + 0.521675D+00 1.0000000 +Cr S + 0.164080D+00 1.0000000 +Cr S + 0.733956D-01 1.0000000 +Cr S + 0.300342D-01 1.0000000 +Cr P + 0.190816D+06 0.102986D-04 + 0.293562D+05 0.206421D-03 + 0.707468D+04 0.185379D-02 + 0.234657D+04 0.103645D-01 + 0.915462D+03 0.456712D-01 + 0.399013D+03 0.161005D+00 + 0.188393D+03 0.500000D+00 +Cr P + 0.916708D+02 1.0000000 +Cr P + 0.464029D+02 1.0000000 +Cr P + 0.243439D+02 1.0000000 +Cr P + 0.133337D+02 1.0000000 +Cr P + 0.733538D+01 1.0000000 +Cr P + 0.403026D+01 1.0000000 +Cr P + 0.207431D+01 1.0000000 +Cr P + 0.105281D+01 1.0000000 +Cr P + 0.524008D+00 1.0000000 +Cr P + 0.248177D+00 1.0000000 +Cr P + 0.770000D-01 1.0000000 +Cr D + 0.393410D+03 0.128780D-02 + 0.120696D+03 0.113677D-01 + 0.466890D+02 0.628706D-01 + 0.203464D+02 0.221981D+00 + 0.102746D+02 0.500000D+00 +Cr D + 0.523920D+01 1.0000000 +Cr D + 0.268413D+01 1.0000000 +Cr D + 0.136001D+01 1.0000000 +Cr D + 0.675123D+00 1.0000000 +Cr D + 0.324069D+00 1.0000000 +Cr D + 0.148403D+00 1.0000000 +Cr D + 0.627598D-01 1.0000000 +Cr F + 0.144960D+02 1.0000000 +Cr F + 0.453000D+01 1.0000000 +Cr F + 0.167800D+01 1.0000000 +Cr F + 0.699000D+00 1.0000000 +Cr F + 0.291000D+00 1.0000000 +Cr G + 0.782900D+01 1.0000000 +Cr G + 0.195700D+01 1.0000000 +Cr G + 0.489000D+00 1.0000000 +Cr H + 0.422800D+01 1.0000000 +Cr H + 0.940000D+00 1.0000000 +Cr I + 0.214200D+01 1.0000000 +end +basis "Mn_pcSseg-4" SPHERICAL +Mn S + 0.218551D+08 0.161039D-05 + 0.332755D+07 0.122165D-04 + 0.770232D+06 0.628693D-04 + 0.221423D+06 0.260478D-03 + 0.734963D+05 0.924940D-03 + 0.270853D+05 0.293447D-02 + 0.108058D+05 0.849381D-02 + 0.460572D+04 0.225097D-01 + 0.207949D+04 0.545396D-01 + 0.981521D+03 0.120947D+00 + 0.483473D+03 0.232824D+00 + 0.244176D+03 0.393827D+00 + 0.122987D+03 0.500000D+00 + 0.619365D+02 0.366226D+00 + 0.306628D+02 0.955302D-01 +Mn S + 0.140278D+04 -0.112236D-02 + 0.434324D+03 -0.112234D-01 + 0.168637D+03 -0.490816D-01 + 0.750128D+02 -0.987174D-01 + 0.176031D+02 0.342447D+00 + 0.917234D+01 0.500000D+00 + 0.490374D+01 0.270964D+00 +Mn S + 0.621694D+02 0.482574D-02 + 0.175914D+02 -0.717714D-01 + 0.842638D+01 -0.277072D+00 + 0.465430D+01 -0.165986D+00 + 0.252238D+01 0.500000D+00 +Mn S + 0.122288D+01 1.0000000 +Mn S + 0.561698D+00 1.0000000 +Mn S + 0.177699D+00 1.0000000 +Mn S + 0.778155D-01 1.0000000 +Mn S + 0.314490D-01 1.0000000 +Mn P + 0.217528D+06 0.101407D-04 + 0.334658D+05 0.202318D-03 + 0.802645D+04 0.184221D-02 + 0.265752D+04 0.102761D-01 + 0.103910D+04 0.450413D-01 + 0.454743D+03 0.158603D+00 + 0.214347D+03 0.500000D+00 +Mn P + 0.104192D+03 1.0000000 +Mn P + 0.526768D+02 1.0000000 +Mn P + 0.275256D+02 1.0000000 +Mn P + 0.149408D+02 1.0000000 +Mn P + 0.816119D+01 1.0000000 +Mn P + 0.446716D+01 1.0000000 +Mn P + 0.230562D+01 1.0000000 +Mn P + 0.117092D+01 1.0000000 +Mn P + 0.582735D+00 1.0000000 +Mn P + 0.275327D+00 1.0000000 +Mn P + 0.860000D-01 1.0000000 +Mn D + 0.453339D+03 0.118039D-02 + 0.139103D+03 0.105699D-01 + 0.537163D+02 0.592683D-01 + 0.234525D+02 0.212646D+00 + 0.117411D+02 0.500000D+00 +Mn D + 0.595754D+01 1.0000000 +Mn D + 0.305665D+01 1.0000000 +Mn D + 0.155261D+01 1.0000000 +Mn D + 0.771911D+00 1.0000000 +Mn D + 0.371073D+00 1.0000000 +Mn D + 0.170775D+00 1.0000000 +Mn D + 0.728537D-01 1.0000000 +Mn F + 0.159450D+02 1.0000000 +Mn F + 0.498300D+01 1.0000000 +Mn F + 0.184600D+01 1.0000000 +Mn F + 0.769000D+00 1.0000000 +Mn F + 0.320000D+00 1.0000000 +Mn G + 0.861200D+01 1.0000000 +Mn G + 0.215300D+01 1.0000000 +Mn G + 0.538000D+00 1.0000000 +Mn H + 0.465100D+01 1.0000000 +Mn H + 0.103300D+01 1.0000000 +Mn I + 0.235600D+01 1.0000000 +end +basis "Fe_pcSseg-4" SPHERICAL +Fe S + 0.233992D+08 0.166232D-05 + 0.355373D+07 0.126468D-04 + 0.820307D+06 0.652975D-04 + 0.235181D+06 0.272009D-03 + 0.776400D+05 0.974536D-03 + 0.284661D+05 0.310517D-02 + 0.113266D+05 0.900714D-02 + 0.480968D+04 0.240408D-01 + 0.216126D+04 0.583755D-01 + 0.101856D+04 0.128779D+00 + 0.501829D+03 0.245189D+00 + 0.255042D+03 0.403383D+00 + 0.129913D+03 0.500000D+00 + 0.661961D+02 0.361105D+00 + 0.330935D+02 0.943804D-01 +Fe S + 0.152201D+04 -0.112417D-02 + 0.471490D+03 -0.112424D-01 + 0.183093D+03 -0.493263D-01 + 0.814552D+02 -0.992869D-01 + 0.191613D+02 0.346127D+00 + 0.998979D+01 0.500000D+00 + 0.537512D+01 0.266271D+00 +Fe S + 0.679134D+02 0.503074D-02 + 0.196473D+02 -0.679474D-01 + 0.948147D+01 -0.278661D+00 + 0.515338D+01 -0.180558D+00 + 0.282078D+01 0.500000D+00 +Fe S + 0.136179D+01 1.0000000 +Fe S + 0.623958D+00 1.0000000 +Fe S + 0.187201D+00 1.0000000 +Fe S + 0.816578D-01 1.0000000 +Fe S + 0.332302D-01 1.0000000 +Fe P + 0.246486D+06 0.100314D-04 + 0.379210D+05 0.201204D-03 + 0.911598D+04 0.182131D-02 + 0.301287D+04 0.102441D-01 + 0.117857D+04 0.446373D-01 + 0.518035D+03 0.156570D+00 + 0.244148D+03 0.500000D+00 +Fe P + 0.118529D+03 1.0000000 +Fe P + 0.597080D+02 1.0000000 +Fe P + 0.310580D+02 1.0000000 +Fe P + 0.167600D+02 1.0000000 +Fe P + 0.910587D+01 1.0000000 +Fe P + 0.496030D+01 1.0000000 +Fe P + 0.256351D+01 1.0000000 +Fe P + 0.130476D+01 1.0000000 +Fe P + 0.648966D+00 1.0000000 +Fe P + 0.306679D+00 1.0000000 +Fe P + 0.960000D-01 1.0000000 +Fe D + 0.480236D+03 0.110142D-02 + 0.146513D+03 0.995469D-02 + 0.564042D+02 0.560717D-01 + 0.242904D+02 0.210193D+00 + 0.118147D+02 0.500000D+00 +Fe D + 0.595658D+01 1.0000000 +Fe D + 0.303263D+01 1.0000000 +Fe D + 0.152662D+01 1.0000000 +Fe D + 0.752154D+00 1.0000000 +Fe D + 0.357621D+00 1.0000000 +Fe D + 0.161635D+00 1.0000000 +Fe D + 0.672374D-01 1.0000000 +Fe F + 0.175400D+02 1.0000000 +Fe F + 0.548100D+01 1.0000000 +Fe F + 0.203000D+01 1.0000000 +Fe F + 0.846000D+00 1.0000000 +Fe F + 0.352000D+00 1.0000000 +Fe G + 0.947400D+01 1.0000000 +Fe G + 0.236800D+01 1.0000000 +Fe G + 0.592000D+00 1.0000000 +Fe H + 0.511600D+01 1.0000000 +Fe H + 0.113700D+01 1.0000000 +Fe I + 0.259200D+01 1.0000000 +end +basis "Co_pcSseg-4" SPHERICAL +Co S + 0.251211D+08 0.171697D-05 + 0.377952D+07 0.132356D-04 + 0.865431D+06 0.689397D-04 + 0.247201D+06 0.287666D-03 + 0.813732D+05 0.103751D-02 + 0.296036D+05 0.335599D-02 + 0.116713D+05 0.982195D-02 + 0.493729D+04 0.261159D-01 + 0.221998D+04 0.631586D-01 + 0.104370D+04 0.140063D+00 + 0.512823D+03 0.261983D+00 + 0.263775D+03 0.411271D+00 + 0.136715D+03 0.500000D+00 + 0.705134D+02 0.358004D+00 + 0.355777D+02 0.934916D-01 +Co S + 0.164899D+04 -0.111910D-02 + 0.510571D+03 -0.112266D-01 + 0.197952D+03 -0.495840D-01 + 0.880043D+02 -0.995176D-01 + 0.208595D+02 0.344846D+00 + 0.108866D+02 0.500000D+00 + 0.586010D+01 0.262796D+00 +Co S + 0.750713D+02 0.436761D-02 + 0.214170D+02 -0.591054D-01 + 0.102625D+02 -0.259919D+00 + 0.488023D+01 -0.208783D+00 + 0.322798D+01 0.500000D+00 +Co S + 0.149306D+01 1.0000000 +Co S + 0.682237D+00 1.0000000 +Co S + 0.196595D+00 1.0000000 +Co S + 0.848432D-01 1.0000000 +Co S + 0.346395D-01 1.0000000 +Co P + 0.272530D+06 0.104393D-04 + 0.419277D+05 0.205555D-03 + 0.101540D+05 0.182856D-02 + 0.338252D+04 0.101558D-01 + 0.133195D+04 0.438205D-01 + 0.587647D+03 0.154193D+00 + 0.276208D+03 0.500000D+00 +Co P + 0.133743D+03 1.0000000 +Co P + 0.671294D+02 1.0000000 +Co P + 0.348001D+02 1.0000000 +Co P + 0.186980D+02 1.0000000 +Co P + 0.101215D+02 1.0000000 +Co P + 0.549723D+01 1.0000000 +Co P + 0.284815D+01 1.0000000 +Co P + 0.145306D+01 1.0000000 +Co P + 0.722442D+00 1.0000000 +Co P + 0.340865D+00 1.0000000 +Co P + 0.105000D+00 1.0000000 +Co D + 0.568670D+03 0.102254D-02 + 0.173273D+03 0.944090D-02 + 0.665666D+02 0.540498D-01 + 0.290181D+02 0.199530D+00 + 0.142601D+02 0.500000D+00 +Co D + 0.712176D+01 1.0000000 +Co D + 0.361558D+01 1.0000000 +Co D + 0.181758D+01 1.0000000 +Co D + 0.893265D+00 1.0000000 +Co D + 0.423769D+00 1.0000000 +Co D + 0.191540D+00 1.0000000 +Co D + 0.797797D-01 1.0000000 +Co F + 0.192940D+02 1.0000000 +Co F + 0.602900D+01 1.0000000 +Co F + 0.223300D+01 1.0000000 +Co F + 0.930000D+00 1.0000000 +Co F + 0.388000D+00 1.0000000 +Co G + 0.104210D+02 1.0000000 +Co G + 0.260500D+01 1.0000000 +Co G + 0.651000D+00 1.0000000 +Co H + 0.562700D+01 1.0000000 +Co H + 0.125100D+01 1.0000000 +Co I + 0.285100D+01 1.0000000 +end +basis "Ni_pcSseg-4" SPHERICAL +Ni S + 0.245831D+08 0.197099D-05 + 0.375343D+07 0.149281D-04 + 0.865151D+06 0.774076D-04 + 0.248261D+06 0.320924D-03 + 0.820116D+05 0.115342D-02 + 0.299551D+05 0.370275D-02 + 0.118688D+05 0.107726D-01 + 0.502888D+04 0.287170D-01 + 0.225578D+04 0.695666D-01 + 0.105949D+04 0.153229D+00 + 0.520482D+03 0.282869D+00 + 0.269840D+03 0.424855D+00 + 0.142318D+03 0.500000D+00 + 0.743862D+02 0.354238D+00 + 0.378022D+02 0.907127D-01 +Ni S + 0.176309D+04 -0.113777D-02 + 0.549104D+03 -0.112494D-01 + 0.213857D+03 -0.495536D-01 + 0.951019D+02 -0.100153D+00 + 0.225870D+02 0.345971D+00 + 0.118033D+02 0.500000D+00 + 0.636070D+01 0.259883D+00 +Ni S + 0.862842D+02 0.475265D-02 + 0.228306D+02 -0.688655D-01 + 0.116399D+02 -0.263846D+00 + 0.652946D+01 -0.188872D+00 + 0.335656D+01 0.500000D+00 +Ni S + 0.162558D+01 1.0000000 +Ni S + 0.743421D+00 1.0000000 +Ni S + 0.207765D+00 1.0000000 +Ni S + 0.887927D-01 1.0000000 +Ni S + 0.362232D-01 1.0000000 +Ni P + 0.314959D+06 0.938653D-05 + 0.484552D+05 0.192333D-03 + 0.115224D+05 0.176404D-02 + 0.380748D+04 0.987811D-02 + 0.149357D+04 0.429598D-01 + 0.655900D+03 0.153270D+00 + 0.306834D+03 0.500000D+00 +Ni P + 0.148820D+03 1.0000000 +Ni P + 0.749393D+02 1.0000000 +Ni P + 0.389437D+02 1.0000000 +Ni P + 0.209159D+02 1.0000000 +Ni P + 0.112967D+02 1.0000000 +Ni P + 0.611288D+01 1.0000000 +Ni P + 0.317015D+01 1.0000000 +Ni P + 0.161632D+01 1.0000000 +Ni P + 0.801902D+00 1.0000000 +Ni P + 0.377203D+00 1.0000000 +Ni P + 0.115000D+00 1.0000000 +Ni D + 0.625366D+03 0.102470D-02 + 0.190760D+03 0.947190D-02 + 0.734876D+02 0.540733D-01 + 0.322410D+02 0.198314D+00 + 0.159264D+02 0.500000D+00 +Ni D + 0.798375D+01 1.0000000 +Ni D + 0.406247D+01 1.0000000 +Ni D + 0.204210D+01 1.0000000 +Ni D + 0.100159D+01 1.0000000 +Ni D + 0.474014D+00 1.0000000 +Ni D + 0.213773D+00 1.0000000 +Ni D + 0.887148D-01 1.0000000 +Ni F + 0.212230D+02 1.0000000 +Ni F + 0.663200D+01 1.0000000 +Ni F + 0.245600D+01 1.0000000 +Ni F + 0.102300D+01 1.0000000 +Ni F + 0.426000D+00 1.0000000 +Ni G + 0.114630D+02 1.0000000 +Ni G + 0.286600D+01 1.0000000 +Ni G + 0.716000D+00 1.0000000 +Ni H + 0.619000D+01 1.0000000 +Ni H + 0.137600D+01 1.0000000 +Ni I + 0.313600D+01 1.0000000 +end +basis "Cu_pcSseg-4" SPHERICAL +Cu S + 0.254562D+08 0.213613D-05 + 0.384577D+07 0.163740D-04 + 0.884890D+06 0.847464D-04 + 0.253582D+06 0.352691D-03 + 0.835931D+05 0.126981D-02 + 0.304939D+05 0.408389D-02 + 0.120472D+05 0.119533D-01 + 0.507863D+04 0.320766D-01 + 0.226763D+04 0.776466D-01 + 0.106383D+04 0.169571D+00 + 0.522560D+03 0.307998D+00 + 0.273351D+03 0.439840D+00 + 0.146842D+03 0.500000D+00 + 0.778101D+02 0.348224D+00 + 0.398722D+02 0.867200D-01 +Cu S + 0.190564D+04 -0.112692D-02 + 0.591069D+03 -0.112829D-01 + 0.229446D+03 -0.499572D-01 + 0.102083D+03 -0.100230D+00 + 0.244278D+02 0.345366D+00 + 0.127803D+02 0.500000D+00 + 0.691268D+01 0.257903D+00 +Cu S + 0.925388D+02 0.498170D-02 + 0.249804D+02 -0.683807D-01 + 0.124763D+02 -0.285254D+00 + 0.671291D+01 -0.179800D+00 + 0.369483D+01 0.500000D+00 +Cu S + 0.178737D+01 1.0000000 +Cu S + 0.815385D+00 1.0000000 +Cu S + 0.221756D+00 1.0000000 +Cu S + 0.940230D-01 1.0000000 +Cu S + 0.381534D-01 1.0000000 +Cu P + 0.347695D+06 0.950530D-05 + 0.534915D+05 0.190344D-03 + 0.128948D+05 0.171794D-02 + 0.427010D+04 0.964559D-02 + 0.167267D+04 0.421624D-01 + 0.732873D+03 0.151768D+00 + 0.341528D+03 0.500000D+00 +Cu P + 0.165370D+03 1.0000000 +Cu P + 0.831433D+02 1.0000000 +Cu P + 0.431427D+02 1.0000000 +Cu P + 0.231023D+02 1.0000000 +Cu P + 0.124447D+02 1.0000000 +Cu P + 0.671951D+01 1.0000000 +Cu P + 0.348619D+01 1.0000000 +Cu P + 0.177599D+01 1.0000000 +Cu P + 0.879244D+00 1.0000000 +Cu P + 0.412305D+00 1.0000000 +Cu P + 0.127000D+00 1.0000000 +Cu D + 0.674028D+03 0.100004D-02 + 0.205216D+03 0.930665D-02 + 0.789856D+02 0.533306D-01 + 0.345263D+02 0.198655D+00 + 0.169446D+02 0.500000D+00 +Cu D + 0.851197D+01 1.0000000 +Cu D + 0.433776D+01 1.0000000 +Cu D + 0.218368D+01 1.0000000 +Cu D + 0.107211D+01 1.0000000 +Cu D + 0.507281D+00 1.0000000 +Cu D + 0.228332D+00 1.0000000 +Cu D + 0.943833D-01 1.0000000 +Cu F + 0.233460D+02 1.0000000 +Cu F + 0.729500D+01 1.0000000 +Cu F + 0.270200D+01 1.0000000 +Cu F + 0.112600D+01 1.0000000 +Cu F + 0.469000D+00 1.0000000 +Cu G + 0.126090D+02 1.0000000 +Cu G + 0.315200D+01 1.0000000 +Cu G + 0.788000D+00 1.0000000 +Cu H + 0.680900D+01 1.0000000 +Cu H + 0.151300D+01 1.0000000 +Cu I + 0.345000D+01 1.0000000 +end +basis "Zn_pcSseg-4" SPHERICAL +Zn S + 0.260828D+08 0.233758D-05 + 0.392470D+07 0.180510D-04 + 0.897266D+06 0.943983D-04 + 0.255384D+06 0.396049D-03 + 0.838902D+05 0.142674D-02 + 0.306086D+05 0.457581D-02 + 0.121040D+05 0.133717D-01 + 0.510094D+04 0.359654D-01 + 0.226617D+04 0.877261D-01 + 0.105878D+04 0.189729D+00 + 0.520334D+03 0.337688D+00 + 0.274054D+03 0.459671D+00 + 0.149722D+03 0.500000D+00 + 0.803481D+02 0.339442D+00 + 0.414227D+02 0.796813D-01 +Zn S + 0.206568D+04 -0.110261D-02 + 0.640891D+03 -0.110748D-01 + 0.248442D+03 -0.496625D-01 + 0.110021D+03 -0.101216D+00 + 0.262965D+02 0.346013D+00 + 0.137866D+02 0.500000D+00 + 0.747714D+01 0.256277D+00 +Zn S + 0.105989D+03 0.500471D-02 + 0.252003D+02 -0.923712D-01 + 0.126374D+02 -0.321293D+00 + 0.714630D+01 -0.128466D+00 + 0.393599D+01 0.500000D+00 +Zn S + 0.195706D+01 1.0000000 +Zn S + 0.890817D+00 1.0000000 +Zn S + 0.236413D+00 1.0000000 +Zn S + 0.996971D-01 1.0000000 +Zn S + 0.401425D-01 1.0000000 +Zn P + 0.393224D+06 0.906483D-05 + 0.604959D+05 0.182016D-03 + 0.145727D+05 0.163879D-02 + 0.483096D+04 0.920001D-02 + 0.188493D+04 0.408985D-01 + 0.817968D+03 0.150683D+00 + 0.378352D+03 0.500000D+00 +Zn P + 0.183186D+03 1.0000000 +Zn P + 0.922218D+02 1.0000000 +Zn P + 0.479315D+02 1.0000000 +Zn P + 0.256675D+02 1.0000000 +Zn P + 0.138125D+02 1.0000000 +Zn P + 0.744289D+01 1.0000000 +Zn P + 0.386618D+01 1.0000000 +Zn P + 0.196624D+01 1.0000000 +Zn P + 0.969801D+00 1.0000000 +Zn P + 0.452301D+00 1.0000000 +Zn P + 0.139000D+00 1.0000000 +Zn D + 0.710596D+03 0.100489D-02 + 0.216388D+03 0.932268D-02 + 0.834420D+02 0.531933D-01 + 0.363801D+02 0.200524D+00 + 0.177436D+02 0.500000D+00 +Zn D + 0.895287D+01 1.0000000 +Zn D + 0.457947D+01 1.0000000 +Zn D + 0.231467D+01 1.0000000 +Zn D + 0.114148D+01 1.0000000 +Zn D + 0.542812D+00 1.0000000 +Zn D + 0.245689D+00 1.0000000 +Zn D + 0.102138D+00 1.0000000 +Zn F + 0.256800D+02 1.0000000 +Zn F + 0.802500D+01 1.0000000 +Zn F + 0.297200D+01 1.0000000 +Zn F + 0.123800D+01 1.0000000 +Zn F + 0.516000D+00 1.0000000 +Zn G + 0.138700D+02 1.0000000 +Zn G + 0.346800D+01 1.0000000 +Zn G + 0.867000D+00 1.0000000 +Zn H + 0.749000D+01 1.0000000 +Zn H + 0.166400D+01 1.0000000 +Zn I + 0.379500D+01 1.0000000 +end +basis "Ga_pcSseg-4" SPHERICAL +Ga S + 0.316454D+08 0.192012D-05 + 0.476898D+07 0.146894D-04 + 0.110544D+07 0.750697D-04 + 0.318783D+06 0.310634D-03 + 0.105534D+06 0.111298D-02 + 0.386045D+05 0.357876D-02 + 0.152173D+05 0.105863D-01 + 0.636250D+04 0.289779D-01 + 0.279861D+04 0.725159D-01 + 0.128526D+04 0.164063D+00 + 0.619428D+03 0.304944D+00 + 0.319524D+03 0.441187D+00 + 0.170649D+03 0.500000D+00 + 0.906396D+02 0.351330D+00 + 0.466522D+02 0.914836D-01 +Ga S + 0.219255D+04 -0.111990D-02 + 0.680287D+03 -0.112270D-01 + 0.264005D+03 -0.500528D-01 + 0.117373D+03 -0.100756D+00 + 0.282286D+02 0.347097D+00 + 0.147736D+02 0.500000D+00 + 0.803099D+01 0.250864D+00 +Ga S + 0.108370D+03 0.524593D-02 + 0.293518D+02 -0.669699D-01 + 0.148911D+02 -0.292848D+00 + 0.794753D+01 -0.195660D+00 + 0.439441D+01 0.500000D+00 +Ga S + 0.214158D+01 1.0000000 +Ga S + 0.993990D+00 1.0000000 +Ga S + 0.297252D+00 1.0000000 +Ga S + 0.132411D+00 1.0000000 +Ga S + 0.551476D-01 1.0000000 +Ga P + 0.414131D+06 0.928380D-05 + 0.637124D+05 0.185394D-03 + 0.155716D+05 0.162036D-02 + 0.519527D+04 0.902879D-02 + 0.203604D+04 0.398676D-01 + 0.884048D+03 0.148078D+00 + 0.406486D+03 0.500000D+00 +Ga P + 0.195069D+03 1.0000000 +Ga P + 0.973028D+02 1.0000000 +Ga P + 0.499982D+02 1.0000000 +Ga P + 0.264611D+02 1.0000000 +Ga P + 0.141223D+02 1.0000000 +Ga P + 0.754815D+01 1.0000000 +Ga P + 0.383231D+01 1.0000000 +Ga P + 0.190617D+01 1.0000000 +Ga P + 0.915088D+00 1.0000000 +Ga P + 0.382376D+00 1.0000000 +Ga P + 0.163052D+00 1.0000000 +Ga P + 0.671207D-01 1.0000000 +Ga P + 0.257405D-01 1.0000000 +Ga D + 0.763505D+03 0.317407D-03 + 0.232292D+03 0.295694D-02 + 0.895005D+02 0.169557D-01 + 0.388819D+02 0.648522D-01 + 0.188641D+02 0.160929D+00 + 0.959165D+01 0.321013D+00 + 0.497432D+01 0.454513D+00 + 0.256034D+01 0.500000D+00 +Ga D + 0.129003D+01 1.0000000 +Ga D + 0.628041D+00 1.0000000 +Ga D + 0.291268D+00 1.0000000 +Ga D + 0.123759D+00 1.0000000 +Ga D + 0.560000D-01 1.0000000 +Ga F + 0.525000D+01 1.0000000 +Ga F + 0.155000D+01 1.0000000 +Ga F + 0.450000D+00 1.0000000 +Ga F + 0.182000D+00 1.0000000 +Ga G + 0.140000D+01 1.0000000 +Ga G + 0.350000D+00 1.0000000 +Ga H + 0.520000D+00 1.0000000 +end +basis "Ge_pcSseg-4" SPHERICAL +Ge S + 0.388092D+08 0.154241D-05 + 0.578589D+07 0.120350D-04 + 0.131771D+07 0.631098D-04 + 0.374207D+06 0.265695D-03 + 0.122471D+06 0.964129D-03 + 0.444222D+05 0.312636D-02 + 0.174290D+05 0.926794D-02 + 0.728557D+04 0.252865D-01 + 0.321747D+04 0.629630D-01 + 0.148544D+04 0.142640D+00 + 0.718489D+03 0.270909D+00 + 0.366247D+03 0.419955D+00 + 0.190404D+03 0.500000D+00 + 0.987728D+02 0.354111D+00 + 0.500871D+02 0.902102D-01 +Ge S + 0.233713D+04 -0.112794D-02 + 0.725190D+03 -0.113075D-01 + 0.281451D+03 -0.504523D-01 + 0.125175D+03 -0.101319D+00 + 0.303532D+02 0.344505D+00 + 0.159781D+02 0.500000D+00 + 0.872620D+01 0.256462D+00 +Ge S + 0.119569D+03 0.532542D-02 + 0.307469D+02 -0.750446D-01 + 0.158637D+02 -0.304726D+00 + 0.861415D+01 -0.194957D+00 + 0.475753D+01 0.500000D+00 +Ge S + 0.235783D+01 1.0000000 +Ge S + 0.111463D+01 1.0000000 +Ge S + 0.365255D+00 1.0000000 +Ge S + 0.167765D+00 1.0000000 +Ge S + 0.706099D-01 1.0000000 +Ge P + 0.465296D+06 0.887956D-05 + 0.715840D+05 0.179028D-03 + 0.171570D+05 0.163101D-02 + 0.565772D+04 0.922536D-02 + 0.221120D+04 0.405509D-01 + 0.964941D+03 0.148730D+00 + 0.446114D+03 0.500000D+00 +Ge P + 0.214851D+03 1.0000000 +Ge P + 0.107216D+03 1.0000000 +Ge P + 0.550585D+02 1.0000000 +Ge P + 0.291099D+02 1.0000000 +Ge P + 0.155343D+02 1.0000000 +Ge P + 0.831049D+01 1.0000000 +Ge P + 0.423935D+01 1.0000000 +Ge P + 0.212714D+01 1.0000000 +Ge P + 0.103296D+01 1.0000000 +Ge P + 0.435532D+00 1.0000000 +Ge P + 0.195151D+00 1.0000000 +Ge P + 0.847058D-01 1.0000000 +Ge P + 0.341510D-01 1.0000000 +Ge D + 0.856149D+03 0.307904D-03 + 0.260629D+03 0.288782D-02 + 0.100470D+03 0.166866D-01 + 0.437719D+02 0.644032D-01 + 0.211956D+02 0.165378D+00 + 0.106872D+02 0.336843D+00 + 0.553545D+01 0.471604D+00 + 0.290662D+01 0.500000D+00 +Ge D + 0.153037D+01 1.0000000 +Ge D + 0.780763D+00 1.0000000 +Ge D + 0.376174D+00 1.0000000 +Ge D + 0.163099D+00 1.0000000 +Ge D + 0.730000D-01 1.0000000 +Ge F + 0.578000D+01 1.0000000 +Ge F + 0.170000D+01 1.0000000 +Ge F + 0.500000D+00 1.0000000 +Ge F + 0.200000D+00 1.0000000 +Ge G + 0.154000D+01 1.0000000 +Ge G + 0.380000D+00 1.0000000 +Ge H + 0.520000D+00 1.0000000 +end +basis "As_pcSseg-4" SPHERICAL +As S + 0.469219D+08 0.127587D-05 + 0.682292D+07 0.102850D-04 + 0.153510D+07 0.544022D-04 + 0.433853D+06 0.229760D-03 + 0.141855D+06 0.832464D-03 + 0.515429D+05 0.268637D-02 + 0.203176D+05 0.790738D-02 + 0.851971D+04 0.216248D-01 + 0.375884D+04 0.543935D-01 + 0.173153D+04 0.124289D+00 + 0.836309D+03 0.242128D+00 + 0.419478D+03 0.401852D+00 + 0.212189D+03 0.500000D+00 + 0.107926D+03 0.357422D+00 + 0.542672D+02 0.921300D-01 +As S + 0.249767D+04 -0.112029D-02 + 0.774919D+03 -0.112546D-01 + 0.300496D+03 -0.504961D-01 + 0.133466D+03 -0.101710D+00 + 0.324750D+02 0.343968D+00 + 0.171411D+02 0.500000D+00 + 0.940869D+01 0.257021D+00 +As S + 0.129513D+03 0.537926D-02 + 0.326876D+02 -0.775984D-01 + 0.170064D+02 -0.311899D+00 + 0.900428D+01 -0.215177D+00 + 0.527318D+01 0.500000D+00 +As S + 0.259870D+01 1.0000000 +As S + 0.124318D+01 1.0000000 +As S + 0.442572D+00 1.0000000 +As S + 0.206836D+00 1.0000000 +As S + 0.870436D-01 1.0000000 +As P + 0.484852D+06 0.979148D-05 + 0.745927D+05 0.191830D-03 + 0.181020D+05 0.170109D-02 + 0.602865D+04 0.947142D-02 + 0.237173D+04 0.412593D-01 + 0.104071D+04 0.149921D+00 + 0.483852D+03 0.500000D+00 +As P + 0.234381D+03 1.0000000 +As P + 0.117496D+03 1.0000000 +As P + 0.606182D+02 1.0000000 +As P + 0.321974D+02 1.0000000 +As P + 0.172557D+02 1.0000000 +As P + 0.927128D+01 1.0000000 +As P + 0.477124D+01 1.0000000 +As P + 0.242537D+01 1.0000000 +As P + 0.119538D+01 1.0000000 +As P + 0.520821D+00 1.0000000 +As P + 0.240103D+00 1.0000000 +As P + 0.106626D+00 1.0000000 +As P + 0.439919D-01 1.0000000 +As D + 0.983751D+03 0.263634D-03 + 0.299429D+03 0.250117D-02 + 0.115685D+03 0.144733D-01 + 0.511069D+02 0.547815D-01 + 0.251916D+02 0.143214D+00 + 0.128124D+02 0.301903D+00 + 0.668680D+01 0.447799D+00 + 0.350312D+01 0.500000D+00 +As D + 0.183577D+01 1.0000000 +As D + 0.943021D+00 1.0000000 +As D + 0.465023D+00 1.0000000 +As D + 0.209562D+00 1.0000000 +As D + 0.800000D-01 1.0000000 +As F + 0.636000D+01 1.0000000 +As F + 0.187000D+01 1.0000000 +As F + 0.550000D+00 1.0000000 +As F + 0.220000D+00 1.0000000 +As G + 0.169000D+01 1.0000000 +As G + 0.420000D+00 1.0000000 +As H + 0.630000D+00 1.0000000 +end +basis "Se_pcSseg-4" SPHERICAL +Se S + 0.559535D+08 0.108137D-05 + 0.809007D+07 0.876065D-05 + 0.181111D+07 0.467376D-04 + 0.509666D+06 0.198123D-03 + 0.166289D+06 0.718785D-03 + 0.604241D+05 0.231528D-02 + 0.238484D+05 0.680484D-02 + 0.100155D+05 0.186138D-01 + 0.441678D+04 0.472807D-01 + 0.202543D+04 0.109958D+00 + 0.969510D+03 0.222118D+00 + 0.477520D+03 0.386972D+00 + 0.236995D+03 0.500000D+00 + 0.118574D+03 0.369730D+00 + 0.587995D+02 0.970446D-01 +Se S + 0.264737D+04 -0.112741D-02 + 0.822704D+03 -0.112807D-01 + 0.319531D+03 -0.505509D-01 + 0.142040D+03 -0.101923D+00 + 0.346057D+02 0.345281D+00 + 0.182720D+02 0.500000D+00 + 0.100485D+02 0.254431D+00 +Se S + 0.138784D+03 0.566329D-02 + 0.348787D+02 -0.812108D-01 + 0.183058D+02 -0.321977D+00 + 0.100022D+02 -0.209335D+00 + 0.557380D+01 0.500000D+00 +Se S + 0.282809D+01 1.0000000 +Se S + 0.137460D+01 1.0000000 +Se S + 0.495293D+00 1.0000000 +Se S + 0.232686D+00 1.0000000 +Se S + 0.997971D-01 1.0000000 +Se P + 0.550772D+06 0.874722D-05 + 0.847341D+05 0.177951D-03 + 0.201723D+05 0.164021D-02 + 0.661139D+04 0.939475D-02 + 0.257312D+04 0.414465D-01 + 0.112542D+04 0.150512D+00 + 0.523997D+03 0.500000D+00 +Se P + 0.254276D+03 1.0000000 +Se P + 0.127494D+03 1.0000000 +Se P + 0.657652D+02 1.0000000 +Se P + 0.349218D+02 1.0000000 +Se P + 0.187272D+02 1.0000000 +Se P + 0.100754D+02 1.0000000 +Se P + 0.519478D+01 1.0000000 +Se P + 0.265895D+01 1.0000000 +Se P + 0.132577D+01 1.0000000 +Se P + 0.594357D+00 1.0000000 +Se P + 0.272349D+00 1.0000000 +Se P + 0.118634D+00 1.0000000 +Se P + 0.488788D-01 1.0000000 +Se D + 0.125937D+04 0.178081D-03 + 0.382105D+03 0.173899D-02 + 0.147908D+03 0.101666D-01 + 0.662864D+02 0.392009D-01 + 0.323310D+02 0.117485D+00 + 0.160332D+02 0.268100D+00 + 0.825397D+01 0.428886D+00 + 0.428866D+01 0.500000D+00 +Se D + 0.223787D+01 1.0000000 +Se D + 0.114268D+01 1.0000000 +Se D + 0.556991D+00 1.0000000 +Se D + 0.236885D+00 1.0000000 +Se D + 0.105000D+00 1.0000000 +Se F + 0.699000D+01 1.0000000 +Se F + 0.206000D+01 1.0000000 +Se F + 0.610000D+00 1.0000000 +Se F + 0.242000D+00 1.0000000 +Se G + 0.186000D+01 1.0000000 +Se G + 0.460000D+00 1.0000000 +Se H + 0.700000D+00 1.0000000 +end +basis "Br_pcSseg-4" SPHERICAL +Br S + 0.658393D+08 0.927967D-06 + 0.962313D+07 0.742017D-05 + 0.216999D+07 0.392846D-04 + 0.612517D+06 0.166482D-03 + 0.199519D+06 0.607913D-03 + 0.720631D+05 0.198174D-02 + 0.282419D+05 0.586855D-02 + 0.118290D+05 0.160577D-01 + 0.520505D+04 0.412558D-01 + 0.237154D+04 0.978929D-01 + 0.112203D+04 0.205551D+00 + 0.541846D+03 0.374636D+00 + 0.264220D+03 0.500000D+00 + 0.130679D+03 0.382794D+00 + 0.642819D+02 0.105700D+00 +Br S + 0.282484D+04 -0.111188D-02 + 0.876822D+03 -0.111754D-01 + 0.340081D+03 -0.503751D-01 + 0.150980D+03 -0.101915D+00 + 0.367817D+02 0.346278D+00 + 0.193946D+02 0.500000D+00 + 0.106769D+02 0.248971D+00 +Br S + 0.148161D+03 0.588009D-02 + 0.373977D+02 -0.811189D-01 + 0.198192D+02 -0.327422D+00 + 0.107776D+02 -0.230358D+00 + 0.606872D+01 0.500000D+00 +Br S + 0.309692D+01 1.0000000 +Br S + 0.152188D+01 1.0000000 +Br S + 0.557607D+00 1.0000000 +Br S + 0.260920D+00 1.0000000 +Br S + 0.112730D+00 1.0000000 +Br P + 0.617079D+06 0.832058D-05 + 0.949352D+05 0.171720D-03 + 0.223726D+05 0.161070D-02 + 0.729075D+04 0.929823D-02 + 0.282887D+04 0.412415D-01 + 0.123449D+04 0.150522D+00 + 0.574539D+03 0.500000D+00 +Br P + 0.279150D+03 1.0000000 +Br P + 0.139903D+03 1.0000000 +Br P + 0.721594D+02 1.0000000 +Br P + 0.383335D+02 1.0000000 +Br P + 0.205809D+02 1.0000000 +Br P + 0.110945D+02 1.0000000 +Br P + 0.575624D+01 1.0000000 +Br P + 0.297676D+01 1.0000000 +Br P + 0.150348D+01 1.0000000 +Br P + 0.695787D+00 1.0000000 +Br P + 0.322044D+00 1.0000000 +Br P + 0.140545D+00 1.0000000 +Br P + 0.584663D-01 1.0000000 +Br D + 0.162644D+04 0.119006D-03 + 0.494279D+03 0.117327D-02 + 0.194131D+03 0.672909D-02 + 0.878924D+02 0.275555D-01 + 0.419365D+02 0.934644D-01 + 0.206639D+02 0.223053D+00 + 0.106583D+02 0.393324D+00 + 0.554013D+01 0.500000D+00 +Br D + 0.286779D+01 1.0000000 +Br D + 0.144095D+01 1.0000000 +Br D + 0.691570D+00 1.0000000 +Br D + 0.284902D+00 1.0000000 +Br D + 0.114000D+00 1.0000000 +Br F + 0.769000D+01 1.0000000 +Br F + 0.226000D+01 1.0000000 +Br F + 0.670000D+00 1.0000000 +Br F + 0.266000D+00 1.0000000 +Br G + 0.204000D+01 1.0000000 +Br G + 0.510000D+00 1.0000000 +Br H + 0.770000D+00 1.0000000 +end +basis "Kr_pcSseg-4" SPHERICAL +Kr S + 0.764370D+08 0.817272D-06 + 0.112329D+08 0.648007D-05 + 0.255917D+07 0.336848D-04 + 0.731875D+06 0.140334D-03 + 0.240909D+06 0.506724D-03 + 0.877077D+05 0.163940D-02 + 0.344637D+05 0.488589D-02 + 0.143359D+05 0.136493D-01 + 0.623209D+04 0.358520D-01 + 0.280378D+04 0.872553D-01 + 0.130233D+04 0.191851D+00 + 0.615104D+03 0.363187D+00 + 0.295437D+03 0.500000D+00 + 0.144659D+03 0.400273D+00 + 0.704910D+02 0.117637D+00 +Kr S + 0.299899D+04 -0.110000D-02 + 0.930807D+03 -0.110735D-01 + 0.360873D+03 -0.500656D-01 + 0.160195D+03 -0.101455D+00 + 0.389514D+02 0.348374D+00 + 0.204455D+02 0.500000D+00 + 0.112393D+02 0.238711D+00 +Kr S + 0.156669D+03 0.607746D-02 + 0.402330D+02 -0.791627D-01 + 0.213697D+02 -0.334326D+00 + 0.114603D+02 -0.249353D+00 + 0.659435D+01 0.500000D+00 +Kr S + 0.338133D+01 1.0000000 +Kr S + 0.167882D+01 1.0000000 +Kr S + 0.631083D+00 1.0000000 +Kr S + 0.294516D+00 1.0000000 +Kr S + 0.127320D+00 1.0000000 +Kr P + 0.635598D+06 0.927047D-05 + 0.977843D+05 0.181415D-03 + 0.235971D+05 0.161969D-02 + 0.780324D+04 0.914757D-02 + 0.304731D+04 0.406037D-01 + 0.132567D+04 0.150100D+00 + 0.614835D+03 0.500000D+00 +Kr P + 0.298796D+03 1.0000000 +Kr P + 0.149952D+03 1.0000000 +Kr P + 0.773960D+02 1.0000000 +Kr P + 0.411273D+02 1.0000000 +Kr P + 0.221087D+02 1.0000000 +Kr P + 0.119470D+02 1.0000000 +Kr P + 0.621719D+01 1.0000000 +Kr P + 0.324630D+01 1.0000000 +Kr P + 0.166278D+01 1.0000000 +Kr P + 0.795726D+00 1.0000000 +Kr P + 0.370989D+00 1.0000000 +Kr P + 0.162787D+00 1.0000000 +Kr P + 0.684341D-01 1.0000000 +Kr D + 0.221686D+04 0.735907D-04 + 0.668448D+03 0.746721D-03 + 0.262509D+03 0.443947D-02 + 0.116571D+03 0.202279D-01 + 0.549002D+02 0.710909D-01 + 0.278316D+02 0.171662D+00 + 0.145849D+02 0.343399D+00 + 0.762886D+01 0.500000D+00 +Kr D + 0.391998D+01 1.0000000 +Kr D + 0.196199D+01 1.0000000 +Kr D + 0.951640D+00 1.0000000 +Kr D + 0.419903D+00 1.0000000 +Kr D + 0.218000D+00 1.0000000 +Kr F + 0.846000D+01 1.0000000 +Kr F + 0.249000D+01 1.0000000 +Kr F + 0.730000D+00 1.0000000 +Kr F + 0.293000D+00 1.0000000 +Kr G + 0.225000D+01 1.0000000 +Kr G + 0.560000D+00 1.0000000 +Kr H + 0.840000D+00 1.0000000 +end