comp-chem/cp2k
1
0
Fork 0
mirror of https://github.com/cp2k/cp2k.git synced 2026-07-21 14:35:15 -04:00
Code Issues Projects Releases Packages Wiki Activity Actions
cp2k/data/EMSL_BASIS_SETS
Ole Schütt 6a330cddb3 Remove tabs and trailing spaces
2021-03-11 20:06:46 +01:00

37920 lines
1.6 MiB
Raw Blame History

# as currently required by QS, they are reordered so that no shell contains identical primitives.
#
#
# Citation: In addition to the original scientific reference,
# users of this form are requested to include the following citation
# in any publications resulting from its use:
# Basis sets were obtained from the Extensible Computational Chemistry Environment Basis Set Database,
# Version 02/25/04, as developed and distributed by the Molecular Science Computing Facility,
# Environmental and Molecular Sciences Laboratory which is part of the Pacific Northwest Laboratory,
# P.O. Box 999, Richland, Washington 99352, USA, and funded by the U.S. Department of Energy.
# The Pacific Northwest Laboratory is a multi-program laboratory operated by Battelle Memorial Institute
# for the U.S. Department of Energy under contract DE-AC06-76RLO 1830.
# Contact Karen Schuchardt for further information.
#
# Currently contains the following basis sets for the atoms H-Xe if present in the original database
#
# BASIS="3-21G*"
#Elements References
#-------- ----------
# H - Ne: J.S. Binkley, J.A. Pople, W.J. Hehre, J. Am. Chem. Soc 102 939 (1980)
#Na - Ar: M.S. Gordon, J.S. Binkley, J.A. Pople, W.J. Pietro and W.J. Hehre,
# J. Am. Chem. Soc. 104, 2797 (1983).
# K - Ca: K.D. Dobbs, W.J. Hehre, J. Comput. Chem. 7, 359 (1986).
#Ga - Kr: K.D. Dobbs, W.J. Hehre, J. Comput. Chem. 7, 359 (1986).
#Sc - Zn: K.D. Dobbs, W.J. Hehre, J. Comput. Chem. 8, 861 (1987).
# Y - Cd: K.D. Dobbs, W.J. Hehre, J. Comput. Chem. 8, 880 (1987).
#Cs : A 3-21G quality set derived from the Huzinage MIDI basis sets.
# E.D. Glendening and D. Feller, J. Phys. Chem. 99, 3060 (1995)
#Elements Reference
#-------- ----------
#Na - Ar: W.J. Pietro, M.M. Francl, W.J. Hehre, D.J. DeFrees, J.A. Pople and
# J.S. Binkley, J. Am. Chem. Soc. 104, 5039 (1982)
#
# HYDROGEN (3s) -> [2s]
H 3-21Gx 3-21G*
2
1 0 0 2 1
5.44717800 0.15628500
0.82454700 0.90469100
1 0 0 1 1
0.18319200 1.00000000
# HELIUM (3s) -> [2s]
HE 3-21Gx 3-21G*
2
1 0 0 2 1
13.62670000 0.17523000
1.99935000 0.89348300
1 0 0 1 1
0.38299300 1.00000000
# LITHIUM (6s,3p) -> [3s,2p]
LI 3-21Gx 3-21G*
3
1 0 0 3 1
36.83820000 0.06966860
5.48172000 0.38134600
1.11327000 0.68170200
1 0 1 2 1 1
0.54020500 -0.26312700 0.16154600
0.10225500 1.14339000 0.91566300
1 0 1 1 1 1
0.02856500 1.00000000 1.00000000
# BERYLLIUM (6s,3p) -> [3s,2p]
BE 3-21Gx 3-21G*
3
1 0 0 3 1
71.88760000 0.06442630
10.72890000 0.36609600
2.22205000 0.69593400
1 0 1 2 1 1
1.29548000 -0.42106400 0.20513200
0.26888100 1.22407000 0.88252800
1 0 1 1 1 1
0.07735000 1.00000000 1.00000000
# BORON (6s,3p) -> [3s,2p]
B 3-21Gx 3-21G*
3
1 0 0 3 1
116.43400000 0.06296050
17.43140000 0.36330400
3.68016000 0.69725500
1 0 1 2 1 1
2.28187000 -0.36866200 0.23115200
0.46524800 1.19944000 0.86676400
1 0 1 1 1 1
0.12432800 1.00000000 1.00000000
# CARBON (6s,3p) -> [3s,2p]
C 3-21Gx 3-21G*
3
1 0 0 3 1
172.25600000 0.06176690
25.91090000 0.35879400
5.53335000 0.70071300
1 0 1 2 1 1
3.66498000 -0.39589700 0.23646000
0.77054500 1.21584000 0.86061900
1 0 1 1 1 1
0.19585700 1.00000000 1.00000000
# NITROGEN (6s,3p) -> [3s,2p]
N 3-21Gx 3-21G*
3
1 0 0 3 1
242.76600000 0.05986570
36.48510000 0.35295500
7.81449000 0.70651300
1 0 1 2 1 1
5.42522000 -0.41330100 0.23797200
1.14915000 1.22442000 0.85895300
1 0 1 1 1 1
0.28320500 1.00000000 1.00000000
# OXYGEN (6s,3p) -> [3s,2p]
O 3-21Gx 3-21G*
3
1 0 0 3 1
322.03700000 0.05923940
48.43080000 0.35150000
10.42060000 0.70765800
1 0 1 2 1 1
7.40294000 -0.40445300 0.24458600
1.57620000 1.22156000 0.85395500
1 0 1 1 1 1
0.37368400 1.00000000 1.00000000
# FLUORINE (6s,3p) -> [3s,2p]
F 3-21Gx 3-21G*
3
1 0 0 3 1
413.80100000 0.05854830
62.24460000 0.34930800
13.43400000 0.70963200
1 0 1 2 1 1
9.77759000 -0.40732700 0.24668000
2.08617000 1.22314000 0.85232100
1 0 1 1 1 1
0.48238300 1.00000000 1.00000000
# NEON (6s,3p) -> [3s,2p]
NE 3-21Gx 3-21G*
3
1 0 0 3 1
515.72400000 0.05814300
77.65380000 0.34795100
16.81360000 0.71071400
1 0 1 2 1 1
12.48300000 -0.40992200 0.24746000
2.66451000 1.22431000 0.85174300
1 0 1 1 1 1
0.60625000 1.00000000 1.00000000
# SODIUM (9s,6p) -> [4s,3p]
# SODIUM (1d)
NA 3-21Gx 3-21G*
5
1 0 0 3 1
547.61300000 0.06749110
82.06780000 0.39350500
17.69170000 0.66560500
1 0 1 3 1 1
17.54070000 -0.11193700 0.12823300
3.79398000 0.25465400 0.47153300
0.90644100 0.84441700 0.60427300
1 0 1 2 1 1
0.50182400 -0.21966000 0.00906650
0.06094580 1.08912000 0.99720200
1 0 1 1 1 1
0.02443490 1.00000000 1.00000000
1 2 2 1 1
0.17500000 1.00000000
# MAGNESIUM (9s,6p) -> [4s,3p]
# MAGNESIUM (1d)
MG 3-21Gx 3-21G*
5
1 0 0 3 1
652.84100000 0.06759820
98.38050000 0.39177800
21.29960000 0.66666100
1 0 1 3 1 1
23.37270000 -0.11024600 0.12101400
5.19953000 0.18411900 0.46281000
1.31508000 0.89639900 0.60690700
1 0 1 2 1 1
0.61134900 -0.36110100 0.02426330
0.14184100 1.21505000 0.98667300
1 0 1 1 1 1
0.04640110 1.00000000 1.00000000
1 2 2 1 1
0.17500000 1.00000000
# ALUMINUM (9s,6p) -> [4s,3p]
# ALUMINUM (1d)
AL 3-21Gx 3-21G*
5
1 0 0 3 1
775.73700000 0.06683470
116.95200000 0.38906100
25.33260000 0.66946800
1 0 1 3 1 1
29.47960000 -0.10790200 0.11757400
6.63314000 0.14624500 0.46117400
1.72675000 0.92373000 0.60553500
1 0 1 2 1 1
0.94616000 -0.32032700 0.05193830
0.20250600 1.18412000 0.97266000
1 0 1 1 1 1
0.06390880 1.00000000 1.00000000
1 2 2 1 1
0.32500000 1.00000000
# SILICON (9s,6p) -> [4s,3p]
# SILICON (1d)
SI 3-21Gx 3-21G*
5
1 0 0 3 1
910.65500000 0.06608230
137.33600000 0.38622900
29.76010000 0.67238000
1 0 1 3 1 1
36.67160000 -0.10451100 0.11335500
8.31729000 0.10741000 0.45757800
2.21645000 0.95144600 0.60742700
1 0 1 2 1 1
1.07913000 -0.37610800 0.06710300
0.30242200 1.25165000 0.95688300
1 0 1 1 1 1
0.09333920 1.00000000 1.00000000
1 2 2 1 1
0.45000000 1.00000000
# PHOSPHORUS (9s,6p) -> [4s,3p]
# PHOSPHORUS (1d)
P 3-21Gx 3-21G*
5
1 0 0 3 1
1054.90000000 0.06554100
159.19500000 0.38403600
34.53040000 0.67454100
1 0 1 3 1 1
44.28660000 -0.10213000 0.11085100
10.10190000 0.08159200 0.45649500
2.73997000 0.96978800 0.60693600
1 0 1 2 1 1
1.21865000 -0.37149500 0.09158200
0.39554600 1.27099000 0.93492400
1 0 1 1 1 1
0.12281100 1.00000000 1.00000000
1 2 2 1 1
0.55000000 1.00000000
# SULFUR (9s,6p) -> [4s,3p]
# SULFUR (1d)
S 3-21Gx 3-21G*
5
1 0 0 3 1
1210.62000000 0.06500700
182.74700000 0.38204000
39.66730000 0.67654500
1 0 1 3 1 1
52.22360000 -0.10031000 0.10964600
11.96290000 0.06508800 0.45764900
3.28911000 0.98145500 0.60426100
1 0 1 2 1 1
1.22384000 -0.28608900 0.16477700
0.45730300 1.22806000 0.87085500
1 0 1 1 1 1
0.14226900 1.00000000 1.00000000
1 2 2 1 1
0.65000000 1.00000000
# CHLORINE (9s,6p) -> [4s,3p]
# CHLORINE (1d)
CL 3-21Gx 3-21G*
5
1 0 0 3 1
1376.40000000 0.06458270
207.85700000 0.38036300
45.15540000 0.67819000
1 0 1 3 1 1
60.80140000 -0.09876390 0.10859800
13.97650000 0.05113380 0.45868200
3.88710000 0.99133700 0.60196200
1 0 1 2 1 1
1.35299000 -0.22240100 0.21921600
0.52695500 1.18252000 0.82232100
1 0 1 1 1 1
0.16671400 1.00000000 1.00000000
1 2 2 1 1
0.75000000 1.00000000
# ARGON (9s,6p) -> [4s,3p]
# ARGON (1d)
AR 3-21Gx 3-21G*
5
1 0 0 3 1
1553.71000000 0.06417070
234.67800000 0.37879700
51.01210000 0.67975200
1 0 1 3 1 1
70.04530000 -0.09746610 0.10761900
16.14730000 0.03905690 0.45957600
4.53492000 0.99991600 0.60004100
1 0 1 2 1 1
1.54209000 -0.17686600 0.25568700
0.60726700 1.14690000 0.78984200
1 0 1 1 1 1
0.19537300 1.00000000 1.00000000
1 2 2 1 1
0.85000000 1.00000000
# BASIS="6-31G*"
#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
#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.
#
# HYDROGEN (4s) -> [2s]
H 6-31Gx 6-31G*
2
1 0 0 3 1
18.73113700 0.03349460
2.82539370 0.23472695
0.64012170 0.81375733
1 0 0 1 1
0.16127780 1.00000000
# HELIUM (4s) -> [2s]
HE 6-31Gx 6-31G*
2
1 0 0 3 1
38.42163400 0.02376600
5.77803000 0.15467900
1.24177400 0.46963000
1 0 0 1 1
0.29796400 1.00000000
# LITHIUM (10s,4p) -> [3s,2p]
# LITHIUM (1d)
LI 6-31Gx 6-31G*
4
1 0 0 6 1
642.41892000 0.00214260
96.79851500 0.01620890
22.09112100 0.07731560
6.20107030 0.24578600
1.93511770 0.47018900
0.63673580 0.34547080
1 0 1 3 1 1
2.32491840 -0.03509170 0.00894150
0.63243060 -0.19123280 0.14100950
0.07905340 1.08398780 0.94536370
1 0 1 1 1 1
0.03596200 1.00000000 1.00000000
1 2 2 1 1
0.20000000 1.00000000
# BERYLLIUM (10s,4p) -> [3s,2p]
# BERYLLIUM (1d)
BE 6-31Gx 6-31G*
4
1 0 0 6 1
1264.58570000 0.00194480
189.93681000 0.01483510
43.15908900 0.07209060
12.09866300 0.23715420
3.80632320 0.46919870
1.27289030 0.35652020
1 0 1 3 1 1
3.19646310 -0.11264870 0.05598020
0.74781330 -0.22950640 0.26155060
0.21996630 1.18691670 0.79397230
1 0 1 1 1 1
0.08230990 1.00000000 1.00000000
1 2 2 1 1
0.40000000 1.00000000
# BORON (10s,4p) -> [3s,2p]
# BORON (1d)
B 6-31Gx 6-31G*
4
1 0 0 6 1
2068.88230000 0.00186630
310.64957000 0.01425150
70.68303300 0.06955160
19.86108000 0.23257290
6.29930480 0.46707870
2.12702700 0.36343140
1 0 1 3 1 1
4.72797100 -0.13039380 0.07459760
1.19033770 -0.13078890 0.30784670
0.35941170 1.13094440 0.74345680
1 0 1 1 1 1
0.12675120 1.00000000 1.00000000
1 2 2 1 1
0.60000000 1.00000000
# CARBON (10s,4p) -> [3s,2p]
C 6-31Gx 6-31G*
4
1 0 0 6 1
3047.52490000 0.00183470
457.36951000 0.01403730
103.94869000 0.06884260
29.21015500 0.23218440
9.28666300 0.46794130
3.16392700 0.36231200
1 0 1 3 1 1
7.86827240 -0.11933240 0.06899910
1.88128850 -0.16085420 0.31642400
0.54424930 1.14345640 0.74430830
1 0 1 1 1 1
0.16871440 1.00000000 1.00000000
1 2 2 1 1
0.80000000 1.00000000
# NITROGEN (10s,4p) -> [3s,2p]
# NITROGEN (1d)
N 6-31Gx 6-31G*
4
1 0 0 6 1
4173.51100000 0.00183480
627.45790000 0.01399500
142.90210000 0.06858700
40.23433000 0.23224100
12.82021000 0.46907000
4.39043700 0.36045500
1 0 1 3 1 1
11.62635800 -0.11496100 0.06758000
2.71628000 -0.16911800 0.32390700
0.77221800 1.14585200 0.74089500
1 0 1 1 1 1
0.21203130 1.00000000 1.00000000
1 2 2 1 1
0.80000000 1.00000000
# OXYGEN (10s,4p) -> [3s,2p]
O 6-31Gx 6-31G*
4
1 0 0 6 1
5484.67170000 0.00183110
825.23495000 0.01395010
188.04696000 0.06844510
52.96450000 0.23271430
16.89757000 0.47019300
5.79963530 0.35852090
1 0 1 3 1 1
15.53961600 -0.11077750 0.07087430
3.59993360 -0.14802630 0.33975280
1.01376180 1.13076700 0.72715860
1 0 1 1 1 1
0.27000580 1.00000000 1.00000000
1 2 2 1 1
0.80000000 1.00000000
# FLUORINE (10s,4p) -> [3s,2p]
F 6-31Gx 6-31G*
4
1 0 0 6 1
7001.71309000 0.00181962
1051.36609000 0.01391608
239.28569000 0.06840532
67.39744530 0.23318576
21.51995730 0.47126744
7.40310130 0.35661855
1 0 1 3 1 1
20.84795280 -0.10850698 0.07162872
4.80830834 -0.14645166 0.34591210
1.34406986 1.12868858 0.72246996
1 0 1 1 1 1
0.35815139 1.00000000 1.00000000
1 2 2 1 1
0.80000000 1.00000000
# NEON (10s,4p) -> [3s,2p]
# NEON (1d)
NE 6-31Gx 6-31G*
4
1 0 0 6 1
8425.85153000 0.00188435
1268.51940000 0.01433690
289.62141400 0.07010962
81.85900400 0.23737327
26.25150790 0.47300713
9.09472051 0.34840124
1 0 1 3 1 1
26.53213100 -0.10711829 0.07190959
6.10175501 -0.14616382 0.34951337
1.69627153 1.12777350 0.71994051
1 0 1 1 1 1
0.44581870 1.00000000 1.00000000
1 2 2 1 1
0.80000000 1.00000000
# SODIUM (16s,10p) -> [4s,3p]
# SODIUM (1d)
NA 6-31Gx 6-31G*
5
1 0 0 6 1
9993.20000000 0.00193770
1499.89000000 0.01480700
341.95100000 0.07270600
94.67970000 0.25262900
29.73450000 0.49324200
10.00630000 0.31316900
1 0 1 6 1 1
150.96300000 -0.00354210 0.00500170
35.58780000 -0.04395900 0.03551100
11.16830000 -0.10975210 0.14282500
3.90201000 0.18739800 0.33862000
1.38177000 0.64669900 0.45157900
0.46638200 0.30605800 0.27327100
1 0 1 3 1 1
0.49796600 -0.24850300 -0.02302300
0.08435300 -0.13170400 0.95035900
0.06663500 1.23352000 0.05985800
1 0 1 1 1 1
0.02595440 1.00000000 1.00000000
1 2 2 1 1
0.17500000 1.00000000
# MAGNESIUM (16s,10p) -> [4s,3p]
# MAGNESIUM (1d)
MG 6-31Gx 6-31G*
5
1 0 0 6 1
11722.80000000 0.00197780
1759.93000000 0.01511400
400.84600000 0.07391100
112.80700000 0.24919100
35.99970000 0.48792800
12.18280000 0.31966200
1 0 1 6 1 1
189.18000000 -0.00323720 0.00492810
45.21190000 -0.04100800 0.03498900
14.35630000 -0.11260000 0.14072500
5.13886000 0.14863300 0.33364200
1.90652000 0.61649700 0.44494000
0.70588700 0.36482900 0.26925400
1 0 1 3 1 1
0.92934000 -0.21229000 -0.02241900
0.26903500 -0.10798500 0.19227000
0.11737900 1.17584000 0.84618100
1 0 1 1 1 1
0.04210610 1.00000000 1.00000000
1 2 2 1 1
0.17500000 1.00000000
# ALUMINUM (16s,10p) -> [4s,3p]
# ALUMINUM (1d)
AL 6-31Gx 6-31G*
5
1 0 0 6 1
13983.10000000 0.00194267
2098.75000000 0.01485990
477.70500000 0.07284940
134.36000000 0.24683000
42.87090000 0.48725800
14.51890000 0.32349600
1 0 1 6 1 1
239.66800000 -0.00292619 0.00460285
57.44190000 -0.03740800 0.03319900
18.28590000 -0.11448700 0.13628200
6.59914000 0.11563500 0.33047600
2.49049000 0.61259500 0.44914600
0.94454000 0.39379900 0.26570400
1 0 1 3 1 1
1.27790000 -0.22760600 -0.01751300
0.39759000 0.00144583 0.24453300
0.16009500 1.09279000 0.80493400
1 0 1 1 1 1
0.05565770 1.00000000 1.00000000
1 2 2 1 1
0.32500000 1.00000000
# SILICON (16s,10p) -> [4s,3p]
# SILICON (1d)
SI 6-31Gx 6-31G*
5
1 0 0 6 1
16115.90000000 0.00195948
2425.58000000 0.01492880
553.86700000 0.07284780
156.34000000 0.24613000
50.06830000 0.48591400
17.01780000 0.32500200
1 0 1 6 1 1
292.71800000 -0.00278094 0.00443826
69.87310000 -0.03571460 0.03266790
22.33630000 -0.11498500 0.13472100
8.15039000 0.09356340 0.32867800
3.13458000 0.60301700 0.44964000
1.22543000 0.41895900 0.26137200
1 0 1 3 1 1
1.72738000 -0.24463000 -0.01779510
0.57292200 0.00431572 0.25353900
0.22219200 1.09818000 0.80066900
1 0 1 1 1 1
0.07783690 1.00000000 1.00000000
1 2 2 1 1
0.45000000 1.00000000
# PHOSPHORUS (16s,10p) -> [4s,3p]
# PHOSPHORUS (1d)
P 6-31Gx 6-31G*
5
1 0 0 6 1
19413.30000000 0.00185160
2909.42000000 0.01420620
661.36400000 0.06999950
185.75900000 0.24007900
59.19430000 0.48476200
20.03100000 0.33520000
1 0 1 6 1 1
339.47800000 -0.00278217 0.00456462
81.01010000 -0.03604990 0.03369360
25.87800000 -0.11663100 0.13975500
9.45221000 0.09683280 0.33936200
3.66566000 0.61441800 0.45092100
1.46746000 0.40379800 0.23858600
1 0 1 3 1 1
2.15623000 -0.25292300 -0.01776530
0.74899700 0.03285170 0.27405800
0.28314500 1.08125000 0.78542100
1 0 1 1 1 1
0.09983170 1.00000000 1.00000000
1 2 2 1 1
0.55000000 1.00000000
# SULFUR (16s,10p) -> [4s,3p]
# SULFUR (1d)
S 6-31Gx 6-31G*
5
1 0 0 6 1
21917.10000000 0.00186900
3301.49000000 0.01423000
754.14600000 0.06969600
212.71100000 0.23848700
67.98960000 0.48330700
23.05150000 0.33807400
1 0 1 6 1 1
423.73500000 -0.00237670 0.00406100
100.71000000 -0.03169300 0.03068100
32.15990000 -0.11331700 0.13045200
11.80790000 0.05609000 0.32720500
4.63110000 0.59225500 0.45285100
1.87025000 0.45500600 0.25604200
1 0 1 3 1 1
2.61584000 -0.25037400 -0.01451100
0.92216700 0.06695700 0.31026300
0.34128700 1.05451000 0.75448300
1 0 1 1 1 1
0.11716700 1.00000000 1.00000000
1 2 2 1 1
0.65000000 1.00000000
# CHLORINE (16s,10p) -> [4s,3p]
# CHLORINE (1d)
CL 6-31Gx 6-31G*
5
1 0 0 6 1
25180.10000000 0.00183300
3780.35000000 0.01403400
860.47400000 0.06909700
242.14500000 0.23745200
77.33490000 0.48303400
26.24700000 0.33985600
1 0 1 6 1 1
491.76500000 -0.00229740 0.00398940
116.98400000 -0.03071400 0.03031800
37.41530000 -0.11252800 0.12988000
13.78340000 0.04501600 0.32795100
5.45215000 0.58935300 0.45352700
2.22588000 0.46520600 0.25215400
1 0 1 3 1 1
3.18649000 -0.25183000 -0.01429900
1.14427000 0.06158900 0.32357200
0.42037700 1.06018000 0.74350700
1 0 1 1 1 1
0.14265700 1.00000000 1.00000000
1 2 2 1 1
0.75000000 1.00000000
# ARGON (16s,10p) -> [4s,3p]
# ARGON (1d)
AR 6-31Gx 6-31G*
5
1 0 0 6 1
28348.30000000 0.00182526
4257.62000000 0.01396860
969.85700000 0.06870730
273.26300000 0.23620400
87.36950000 0.48221400
29.68670000 0.34204300
1 0 1 6 1 1
575.89100000 -0.00215972 0.00380665
136.81600000 -0.02907750 0.02923050
43.80980000 -0.11082700 0.12646700
16.20940000 0.02769990 0.32351000
6.46084000 0.57761300 0.45489600
2.65114000 0.48868800 0.25663000
1 0 1 3 1 1
3.86028000 -0.25559200 -0.01591970
1.41373000 0.03780660 0.32464600
0.51664600 1.08056000 0.74399000
1 0 1 1 1 1
0.17388800 1.00000000 1.00000000
1 2 2 1 1
0.85000000 1.00000000
# POTASSIUM (22s,16p) -> [5s,4p]
# POTASSIUM (1d)
K 6-31Gx 6-31G*
6
1 0 0 6 1
31594.42000000 0.00182801
4744.33000000 0.01399403
1080.41900000 0.06887129
304.23380000 0.23697600
97.24586000 0.48290400
33.02495000 0.34047950
1 0 1 6 1 1
622.76250000 -0.00250298 0.00409464
147.88390000 -0.03315550 0.03145199
47.32735000 -0.12263870 0.13515580
17.51495000 0.05353643 0.33905000
6.92272200 0.61938600 0.46294550
2.76827700 0.43458780 0.22426380
1 0 1 6 1 1
11.84802000 0.01277689 -0.01221377
4.07921100 0.20987670 -0.00690054
1.76348100 -0.00309527 0.20074660
0.78892700 -0.55938840 0.42813320
0.35038700 -0.51347600 0.39701560
0.14634400 -0.06598035 0.11047180
1 0 1 3 1 1
0.71680100 -0.05237772 0.03164300
0.23374100 -0.27985030 -0.04046160
0.03867500 1.14154700 1.01202900
1 0 1 1 1 1
0.01652100 1.00000000 1.00000000
1 2 2 1 1
0.20000000 1.00000000
# CALCIUM (22s,16p) -> [5s,4p]
# CALCIUM (1d)
CA 6-31Gx 6-31G*
6
1 0 0 6 1
35264.86000000 0.00181350
5295.50300000 0.01388493
1206.02000000 0.06836162
339.68390000 0.23561880
108.62640000 0.48206390
36.92103000 0.34298190
1 0 1 6 1 1
706.30960000 0.00244823 0.00402037
167.81870000 0.03241504 0.03100601
53.82558000 0.12262190 0.13372790
20.01638000 -0.04316965 0.33679830
7.97027900 -0.61269950 0.46312810
3.21205900 -0.44875400 0.22575320
1 0 1 6 1 1
14.19518000 0.01084500 -0.01289621
4.88082800 0.20883330 -0.01025198
2.16039000 0.03150338 0.19597810
0.98789900 -0.55265180 0.43579330
0.44951700 -0.54379970 0.39964520
0.18738700 -0.06669342 0.09713636
1 0 1 3 1 1
1.03227100 -0.04439720 -0.42986210
0.38117100 -0.32845630 0.00693583
0.06513100 1.16301000 0.97059330
1 0 1 1 1 1
0.02601000 1.00000000 1.00000000
1 2 2 1 1
0.20000000 1.00000000
# SCANDIUM (22s,16p,4d) -> [5s,4p,2d]
# SCANDIUM (1f)
SC 6-31Gx 6-31G*
8
1 0 0 6 1
39088.98000000 0.00180326
5869.79200000 0.01380769
1336.91000000 0.06800396
376.60310000 0.23470990
120.46790000 0.48156900
40.98032000 0.34456520
1 0 1 6 1 1
786.28520000 0.00245186 0.00403953
186.88700000 0.03259579 0.03122570
60.00935000 0.12382420 0.13498330
22.25883000 -0.04359890 0.34247930
8.88514900 -0.61771810 0.46231130
3.60921100 -0.44328230 0.21775240
1 0 1 6 1 1
29.84355000 -0.00258630 -0.00609665
9.54238300 0.07188424 -0.02628884
4.05679000 0.25032600 0.05091001
1.70470300 -0.29910030 0.37980970
0.70623400 -0.74468180 0.51708830
0.27953600 -0.17997760 0.18297720
1 0 1 3 1 1
1.06560900 0.06482978 -0.29384400
0.42593300 0.32537560 0.09235323
0.07632000 -1.17080600 0.98479300
1 0 1 1 1 1
0.02959400 1.00000000 1.00000000
1 2 2 3 1
11.14701000 0.08747672
2.82104300 0.37956350
0.81962000 0.71803930
1 2 2 1 1
0.22146800 1.00000000
1 3 3 1 1
0.80000000 1.00000000
# TITANIUM (22s,16p,4d) -> [5s,4p,2d]
# TITANIUM (1f)
TI 6-31Gx 6-31G*
8
1 0 0 6 1
43152.95000000 0.00179187
6479.57100000 0.01372392
1475.67500000 0.06762830
415.69910000 0.23376420
133.00060000 0.48106960
45.27222000 0.34622800
1 0 1 6 1 1
874.68260000 0.00243101 0.00401768
207.97850000 0.03233027 0.03113966
66.87918000 0.12425200 0.13490770
24.87347000 -0.03903905 0.34316720
9.96844100 -0.61717890 0.46257600
4.06382600 -0.44730970 0.21546030
1 0 1 6 1 1
33.64363000 -0.00294036 -0.00631162
10.87565000 0.07163103 -0.02697638
4.62822500 0.25289150 0.05316847
1.95012600 -0.29664010 0.38455490
0.80945200 -0.74322150 0.51276620
0.32047400 -0.18535200 0.18111350
1 0 1 3 1 1
1.22414800 0.06351465 -0.21120700
0.48426300 0.31514040 0.07771998
0.08409600 -1.16259500 0.98982140
1 0 1 1 1 1
0.03203600 1.00000000 1.00000000
1 2 2 3 1
13.69085000 0.08589418
3.51315400 0.37846710
1.04043400 0.71612390
1 2 2 1 1
0.28696200 1.00000000
1 3 3 1 1
0.80000000 1.00000000
# VANADIUM (22s,16p,4d) -> [5s,4p,2d]
# VANADIUM (1f)
V 6-31Gx 6-31G*
8
1 0 0 6 1
47354.33000000 0.00178451
7110.78700000 0.01366754
1619.59100000 0.06736122
456.33790000 0.23305520
146.06060000 0.48063160
49.75791000 0.34748020
1 0 1 6 1 1
968.14840000 0.00241060 0.00399500
230.28210000 0.03207243 0.03104061
74.14591000 0.12459420 0.13477470
27.64107000 -0.03482177 0.34372790
11.11475000 -0.61673740 0.46287590
4.54311300 -0.45098440 0.21355470
1 0 1 6 1 1
37.64050000 -0.00323320 -0.00649406
12.28238000 0.07130744 -0.02753453
5.23336600 0.25438200 0.05516284
2.20895000 -0.29338870 0.38796720
0.91788000 -0.74156950 0.50902580
0.36341200 -0.19094100 0.18038400
1 0 1 3 1 1
1.39278100 0.06139703 -0.18912650
0.54391300 0.30611300 0.08005453
0.09147600 -1.15489000 0.98773990
1 0 1 1 1 1
0.03431200 1.00000000 1.00000000
1 2 2 3 1
16.05025000 0.08599899
4.16006300 0.38029960
1.24326500 0.71276590
1 2 2 1 1
0.34427700 1.00000000
1 3 3 1 1
0.80000000 1.00000000
# CHROMIUM (22s,16p,4d) -> [5s,4p,2d]
# CHROMIUM (1f)
CR 6-31Gx 6-31G*
8
1 0 0 6 1
51789.81000000 0.00177618
7776.84900000 0.01360476
1771.38500000 0.06706925
499.15880000 0.23231040
159.79820000 0.48024100
54.47021000 0.34876530
1 0 1 6 1 1
1064.32800000 0.00239967 0.00398700
253.21380000 0.03194886 0.03104662
81.60924000 0.12508680 0.13505180
30.48193000 -0.03221866 0.34488650
12.29439000 -0.61722840 0.46285710
5.03772200 -0.45259360 0.21104260
1 0 1 6 1 1
41.56291000 -0.00345422 -0.00672250
13.67627000 0.07218428 -0.02806471
5.84439000 0.25448200 0.05820028
2.47160900 -0.29345340 0.39169880
1.02830800 -0.73854550 0.50478230
0.40725000 -0.19471570 0.17902900
1 0 1 3 1 1
1.57146400 0.05892219 -0.19301000
0.60558000 0.29760550 0.09605620
0.09856100 -1.14750600 0.98176090
1 0 1 1 1 1
0.03645900 1.00000000 1.00000000
1 2 2 3 1
18.41930000 0.08650816
4.81266100 0.38266990
1.44644700 0.70937720
1 2 2 1 1
0.40041300 1.00000000
1 3 3 1 1
0.80000000 1.00000000
# MANGANESE (22s,16p,4d) -> [5s,4p,2d]
# MANGANESE (1f)
MN 6-31Gx 6-31G*
8
1 0 0 6 1
56347.14000000 0.00177158
8460.94300000 0.01357081
1927.32500000 0.06690605
543.23430000 0.23185410
173.99050000 0.47990460
59.36005000 0.34957370
1 0 1 6 1 1
1165.41200000 0.00238875 0.00397732
277.32760000 0.03181708 0.03103112
89.47278000 0.12546700 0.13518940
33.48256000 -0.02955431 0.34573870
13.54037000 -0.61751600 0.46292050
5.55797200 -0.45444580 0.20905920
1 0 1 6 1 1
45.83532000 -0.00366586 -0.00688758
15.18777000 0.07231971 -0.02846816
6.50071000 0.25444860 0.06031832
2.75158300 -0.29103800 0.39389610
1.14540400 -0.73598600 0.50137690
0.45368700 -0.19976170 0.17922640
1 0 1 3 1 1
1.75799900 0.05628572 -0.50350240
0.66702200 0.28974910 0.23450110
0.10512900 -1.14065300 0.91412570
1 0 1 1 1 1
0.03841800 1.00000000 1.00000000
1 2 2 3 1
20.94355000 0.08672702
5.51048600 0.38418830
1.66503800 0.70690710
1 2 2 1 1
0.46173300 1.00000000
1 3 3 1 1
0.80000000 1.00000000
# IRON (22s,16p,4d) -> [5s,4p,2d]
# IRON (1f)
FE 6-31Gx 6-31G*
8
1 0 0 6 1
61132.62000000 0.00176611
9179.34200000 0.01353038
2090.85700000 0.06673128
589.24790000 0.23148230
188.75430000 0.47970580
64.44629000 0.35019760
1 0 1 6 1 1
1259.98000000 0.00243801 0.00402802
299.87610000 0.03224048 0.03144647
96.84917000 0.12657240 0.13683170
36.31020000 -0.03139902 0.34872360
14.72996000 -0.62075930 0.46179310
6.06607500 -0.45029140 0.20430580
1 0 1 6 1 1
50.43485000 -0.00387326 -0.00701713
16.83929000 0.07196598 -0.02877660
7.19208600 0.25565910 0.06181383
3.05342000 -0.28828370 0.39549460
1.27364300 -0.73428220 0.49890590
0.50409100 -0.20493530 0.17912510
1 0 1 3 1 1
1.95031600 0.05694869 -0.45937960
0.73672100 0.28829150 0.28521390
0.11417700 -1.13815900 0.90764850
1 0 1 1 1 1
0.04114800 1.00000000 1.00000000
1 2 2 3 1
23.14994000 0.08876935
6.12236800 0.38963190
1.84660100 0.70148160
1 2 2 1 1
0.50436100 1.00000000
1 3 3 1 1
0.80000000 1.00000000
# COBALT (22s,16p,4d) -> [5s,4p,2d]
# COBALT (1f)
CO 6-31Gx 6-31G*
8
1 0 0 6 1
66148.99000000 0.00175979
9933.07700000 0.01348162
2262.81600000 0.06649342
637.91540000 0.23079390
204.41220000 0.47929190
69.82538000 0.35140970
1 0 1 6 1 1
1378.84100000 0.00237628 0.00397149
328.26940000 0.03167450 0.03108174
106.09460000 0.12628880 0.13574390
39.83275000 -0.02584552 0.34768270
16.18622000 -0.61834910 0.46263400
6.66778800 -0.45670080 0.20516320
1 0 1 6 1 1
54.52355000 -0.00399300 -0.00729077
18.29783000 0.07409663 -0.02926027
7.86734800 0.25420000 0.06564150
3.34053400 -0.29216570 0.40006520
1.39375600 -0.73187030 0.49502360
0.55132600 -0.20407840 0.17582400
1 0 1 3 1 1
2.15194700 0.05379843 -0.21654960
0.81106300 0.27599710 0.12404880
0.12101700 -1.12969200 0.97240640
1 0 1 1 1 1
0.04303700 1.00000000 1.00000000
1 2 2 3 1
25.59306000 0.09004748
6.80099000 0.39317030
2.05164700 0.69768440
1 2 2 1 1
0.55567100 1.00000000
1 3 3 1 1
0.80000000 1.00000000
# NICKEL (22s,16p,4d) -> [5s,4p,2d]
# NICKEL (1f)
NI 6-31Gx 6-31G*
8
1 0 0 6 1
71396.35000000 0.00175300
10720.84000000 0.01343122
2442.12900000 0.06627041
688.42650000 0.23025080
220.61530000 0.47901860
75.39373000 0.35234440
1 0 1 6 1 1
1492.53200000 0.00237071 0.00396755
355.40130000 0.03160566 0.03109479
114.95340000 0.12663350 0.13595170
43.22043000 -0.02417037 0.34851360
17.59710000 -0.61877750 0.46254980
7.25776500 -0.45767700 0.20351860
1 0 1 6 1 1
59.35261000 -0.00416200 -0.00742145
20.02181000 0.07425111 -0.02953410
8.61456100 0.25413600 0.06731852
3.66053100 -0.29034770 0.40166600
1.52811100 -0.73021210 0.49266230
0.60405700 -0.20760570 0.17568930
1 0 1 3 1 1
2.37927600 0.05157888 -0.18876630
0.88583900 0.27076110 0.10151990
0.12852900 -1.12477000 0.97909060
1 0 1 1 1 1
0.04519500 1.00000000 1.00000000
1 2 2 3 1
28.19147000 0.09098881
7.52358400 0.39582080
2.27122800 0.69471540
1 2 2 1 1
0.61160300 1.00000000
1 3 3 1 1
0.80000000 1.00000000
# COPPER (22s,16p,4d) -> [5s,4p,2d]
# COPPER (1f)
CU 6-31Gx 6-31G*
8
1 0 0 6 1
76794.38000000 0.00174816
11530.70000000 0.01339602
2626.57500000 0.06610885
740.49030000 0.22982650
237.35280000 0.47876750
81.15818000 0.35307390
1 0 1 6 1 1
1610.81400000 0.00236405 0.00396331
383.63670000 0.03153635 0.03110223
124.17330000 0.12694520 0.13613500
46.74678000 -0.02262840 0.34929140
19.06569000 -0.61920800 0.46247800
7.87156700 -0.45853930 0.20201020
1 0 1 6 1 1
64.45732000 -0.00433108 -0.00752373
21.85212000 0.07412307 -0.02975687
9.40534300 0.25421080 0.06849654
3.99916800 -0.28748430 0.40271410
1.67029700 -0.72914360 0.49084900
0.65962700 -0.21139510 0.17592680
1 0 1 3 1 1
2.60008800 0.05027577 -0.17029110
0.96309400 0.26500400 0.09310133
0.13616100 -1.12015500 0.98143360
1 0 1 1 1 1
0.04733200 1.00000000 1.00000000
1 2 2 3 1
30.85341000 0.09199905
8.26498500 0.39850210
2.49533200 0.69178970
1 2 2 1 1
0.66765800 1.00000000
1 3 3 1 1
0.80000000 1.00000000
# ZINC (22s,16p,4d) -> [5s,4p,2d]
# ZINC (1f)
ZN 6-31Gx 6-31G*
8
1 0 0 6 1
82400.94000000 0.00174333
12372.55000000 0.01335966
2818.35100000 0.06594365
794.57170000 0.22941510
254.72320000 0.47854530
87.13880000 0.35377530
1 0 1 6 1 1
1732.56900000 0.00236146 0.00396313
412.71490000 0.03150177 0.03113411
133.67800000 0.12727740 0.13639310
50.38585000 -0.02145928 0.35012660
20.58358000 -0.61976520 0.46231790
8.50594000 -0.45901800 0.20049950
1 0 1 6 1 1
69.36492000 -0.00444010 -0.00768926
23.62082000 0.07505253 -0.02997982
10.18471000 0.25331110 0.07082411
4.33408200 -0.28818970 0.40461410
1.81091800 -0.72670520 0.48823250
0.71484100 -0.21334390 0.17519700
1 0 1 3 1 1
2.82384200 0.04898543 -0.15867630
1.03954300 0.25927930 0.08379327
0.14326400 -1.11571100 0.98405470
1 0 1 1 1 1
0.04929600 1.00000000 1.00000000
1 2 2 3 1
33.70764000 0.09262648
9.06110600 0.40029800
2.73838300 0.68966080
1 2 2 1 1
0.73029400 1.00000000
1 3 3 1 1
0.80000000 1.00000000
# BASIS="6-31G**"
#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
#Elements References
#-------- ----------
#H,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.A. Rassolov, J.A. Pople, M.A. Ratner, and T.L. Windus
# J. Chem. Phys. 109, 1223 (1998)
# Note: He and Ne are unpublished basis sets taken from Gaussian.
#
# HYDROGEN (4s) -> [2s]
# HYDROGEN (1p)
H 6-31Gxx 6-31G**
3
1 0 0 3 1
18.73113700 0.03349460
2.82539370 0.23472695
0.64012170 0.81375733
1 0 0 1 1
0.16127780 1.00000000
1 1 1 1 1
1.10000000 1.00000000
# HELIUM (4s) -> [2s]
# HELIUM (1p)
HE 6-31Gxx 6-31G**
3
1 0 0 3 1
38.42163400 0.02376600
5.77803000 0.15467900
1.24177400 0.46963000
1 0 0 1 1
0.29796400 1.00000000
1 1 1 1 1
1.10000000 1.00000000
# LITHIUM (10s,4p) -> [3s,2p]
# LITHIUM (1d)
LI 6-31Gxx 6-31G**
4
1 0 0 6 1
642.41892000 0.00214260
96.79851500 0.01620890
22.09112100 0.07731560
6.20107030 0.24578600
1.93511770 0.47018900
0.63673580 0.34547080
1 0 1 3 1 1
2.32491840 -0.03509170 0.00894150
0.63243060 -0.19123280 0.14100950
0.07905340 1.08398780 0.94536370
1 0 1 1 1 1
0.03596200 1.00000000 1.00000000
1 2 2 1 1
0.20000000 1.00000000
# BERYLLIUM (10s,4p) -> [3s,2p]
# BERYLLIUM (1d)
BE 6-31Gxx 6-31G**
4
1 0 0 6 1
1264.58570000 0.00194480
189.93681000 0.01483510
43.15908900 0.07209060
12.09866300 0.23715420
3.80632320 0.46919870
1.27289030 0.35652020
1 0 1 3 1 1
3.19646310 -0.11264870 0.05598020
0.74781330 -0.22950640 0.26155060
0.21996630 1.18691670 0.79397230
1 0 1 1 1 1
0.08230990 1.00000000 1.00000000
1 2 2 1 1
0.40000000 1.00000000
# BORON (10s,4p) -> [3s,2p]
# BORON (1d)
B 6-31Gxx 6-31G**
4
1 0 0 6 1
2068.88230000 0.00186630
310.64957000 0.01425150
70.68303300 0.06955160
19.86108000 0.23257290
6.29930480 0.46707870
2.12702700 0.36343140
1 0 1 3 1 1
4.72797100 -0.13039380 0.07459760
1.19033770 -0.13078890 0.30784670
0.35941170 1.13094440 0.74345680
1 0 1 1 1 1
0.12675120 1.00000000 1.00000000
1 2 2 1 1
0.60000000 1.00000000
# CARBON (10s,4p) -> [3s,2p]
C 6-31Gxx 6-31G**
4
1 0 0 6 1
3047.52490000 0.00183470
457.36951000 0.01403730
103.94869000 0.06884260
29.21015500 0.23218440
9.28666300 0.46794130
3.16392700 0.36231200
1 0 1 3 1 1
7.86827240 -0.11933240 0.06899910
1.88128850 -0.16085420 0.31642400
0.54424930 1.14345640 0.74430830
1 0 1 1 1 1
0.16871440 1.00000000 1.00000000
1 2 2 1 1
0.80000000 1.00000000
# NITROGEN (10s,4p) -> [3s,2p]
N 6-31Gxx 6-31G**
4
1 0 0 6 1
4173.51100000 0.00183480
627.45790000 0.01399500
142.90210000 0.06858700
40.23433000 0.23224100
12.82021000 0.46907000
4.39043700 0.36045500
1 0 1 3 1 1
11.62635800 -0.11496100 0.06758000
2.71628000 -0.16911800 0.32390700
0.77221800 1.14585200 0.74089500
1 0 1 1 1 1
0.21203130 1.00000000 1.00000000
1 2 2 1 1
0.80000000 1.00000000
# OXYGEN (10s,4p) -> [3s,2p]
O 6-31Gxx 6-31G**
4
1 0 0 6 1
5484.67170000 0.00183110
825.23495000 0.01395010
188.04696000 0.06844510
52.96450000 0.23271430
16.89757000 0.47019300
5.79963530 0.35852090
1 0 1 3 1 1
15.53961600 -0.11077750 0.07087430
3.59993360 -0.14802630 0.33975280
1.01376180 1.13076700 0.72715860
1 0 1 1 1 1
0.27000580 1.00000000 1.00000000
1 2 2 1 1
0.80000000 1.00000000
# FLUORINE (10s,4p) -> [3s,2p]
F 6-31Gxx 6-31G**
4
1 0 0 6 1
7001.71309000 0.00181962
1051.36609000 0.01391608
239.28569000 0.06840532
67.39744530 0.23318576
21.51995730 0.47126744
7.40310130 0.35661855
1 0 1 3 1 1
20.84795280 -0.10850698 0.07162872
4.80830834 -0.14645166 0.34591210
1.34406986 1.12868858 0.72246996
1 0 1 1 1 1
0.35815139 1.00000000 1.00000000
1 2 2 1 1
0.80000000 1.00000000
# NEON (10s,4p) -> [3s,2p]
# NEON (1d)
NE 6-31Gxx 6-31G**
4
1 0 0 6 1
8425.85153000 0.00188435
1268.51940000 0.01433690
289.62141400 0.07010962
81.85900400 0.23737327
26.25150790 0.47300713
9.09472051 0.34840124
1 0 1 3 1 1
26.53213100 -0.10711829 0.07190959
6.10175501 -0.14616382 0.34951337
1.69627153 1.12777350 0.71994051
1 0 1 1 1 1
0.44581870 1.00000000 1.00000000
1 2 2 1 1
0.80000000 1.00000000
# SODIUM (16s,10p) -> [4s,3p]
# SODIUM (1d)
NA 6-31Gxx 6-31G**
5
1 0 0 6 1
9993.20000000 0.00193770
1499.89000000 0.01480700
341.95100000 0.07270600
94.67970000 0.25262900
29.73450000 0.49324200
10.00630000 0.31316900
1 0 1 6 1 1
150.96300000 -0.00354210 0.00500170
35.58780000 -0.04395900 0.03551100
11.16830000 -0.10975210 0.14282500
3.90201000 0.18739800 0.33862000
1.38177000 0.64669900 0.45157900
0.46638200 0.30605800 0.27327100
1 0 1 3 1 1
0.49796600 -0.24850300 -0.02302300
0.08435300 -0.13170400 0.95035900
0.06663500 1.23352000 0.05985800
1 0 1 1 1 1
0.02595440 1.00000000 1.00000000
1 2 2 1 1
0.17500000 1.00000000
# MAGNESIUM (16s,10p) -> [4s,3p]
# MAGNESIUM (1d)
MG 6-31Gxx 6-31G**
5
1 0 0 6 1
11722.80000000 0.00197780
1759.93000000 0.01511400
400.84600000 0.07391100
112.80700000 0.24919100
35.99970000 0.48792800
12.18280000 0.31966200
1 0 1 6 1 1
189.18000000 -0.00323720 0.00492810
45.21190000 -0.04100800 0.03498900
14.35630000 -0.11260000 0.14072500
5.13886000 0.14863300 0.33364200
1.90652000 0.61649700 0.44494000
0.70588700 0.36482900 0.26925400
1 0 1 3 1 1
0.92934000 -0.21229000 -0.02241900
0.26903500 -0.10798500 0.19227000
0.11737900 1.17584000 0.84618100
1 0 1 1 1 1
0.04210610 1.00000000 1.00000000
1 2 2 1 1
0.17500000 1.00000000
# ALUMINUM (16s,10p) -> [4s,3p]
# ALUMINUM (1d)
AL 6-31Gxx 6-31G**
5
1 0 0 6 1
13983.10000000 0.00194267
2098.75000000 0.01485990
477.70500000 0.07284940
134.36000000 0.24683000
42.87090000 0.48725800
14.51890000 0.32349600
1 0 1 6 1 1
239.66800000 -0.00292619 0.00460285
57.44190000 -0.03740800 0.03319900
18.28590000 -0.11448700 0.13628200
6.59914000 0.11563500 0.33047600
2.49049000 0.61259500 0.44914600
0.94454000 0.39379900 0.26570400
1 0 1 3 1 1
1.27790000 -0.22760600 -0.01751300
0.39759000 0.00144583 0.24453300
0.16009500 1.09279000 0.80493400
1 0 1 1 1 1
0.05565770 1.00000000 1.00000000
1 2 2 1 1
0.32500000 1.00000000
# SILICON (16s,10p) -> [4s,3p]
# SILICON (1d)
SI 6-31Gxx 6-31G**
5
1 0 0 6 1
16115.90000000 0.00195948
2425.58000000 0.01492880
553.86700000 0.07284780
156.34000000 0.24613000
50.06830000 0.48591400
17.01780000 0.32500200
1 0 1 6 1 1
292.71800000 -0.00278094 0.00443826
69.87310000 -0.03571460 0.03266790
22.33630000 -0.11498500 0.13472100
8.15039000 0.09356340 0.32867800
3.13458000 0.60301700 0.44964000
1.22543000 0.41895900 0.26137200
1 0 1 3 1 1
1.72738000 -0.24463000 -0.01779510
0.57292200 0.00431572 0.25353900
0.22219200 1.09818000 0.80066900
1 0 1 1 1 1
0.07783690 1.00000000 1.00000000
1 2 2 1 1
0.45000000 1.00000000
# PHOSPHORUS (16s,10p) -> [4s,3p]
# PHOSPHORUS (1d)
P 6-31Gxx 6-31G**
5
1 0 0 6 1
19413.30000000 0.00185160
2909.42000000 0.01420620
661.36400000 0.06999950
185.75900000 0.24007900
59.19430000 0.48476200
20.03100000 0.33520000
1 0 1 6 1 1
339.47800000 -0.00278217 0.00456462
81.01010000 -0.03604990 0.03369360
25.87800000 -0.11663100 0.13975500
9.45221000 0.09683280 0.33936200
3.66566000 0.61441800 0.45092100
1.46746000 0.40379800 0.23858600
1 0 1 3 1 1
2.15623000 -0.25292300 -0.01776530
0.74899700 0.03285170 0.27405800
0.28314500 1.08125000 0.78542100
1 0 1 1 1 1
0.09983170 1.00000000 1.00000000
1 2 2 1 1
0.55000000 1.00000000
# SULFUR (16s,10p) -> [4s,3p]
# SULFUR (1d)
S 6-31Gxx 6-31G**
5
1 0 0 6 1
21917.10000000 0.00186900
3301.49000000 0.01423000
754.14600000 0.06969600
212.71100000 0.23848700
67.98960000 0.48330700
23.05150000 0.33807400
1 0 1 6 1 1
423.73500000 -0.00237670 0.00406100
100.71000000 -0.03169300 0.03068100
32.15990000 -0.11331700 0.13045200
11.80790000 0.05609000 0.32720500
4.63110000 0.59225500 0.45285100
1.87025000 0.45500600 0.25604200
1 0 1 3 1 1
2.61584000 -0.25037400 -0.01451100
0.92216700 0.06695700 0.31026300
0.34128700 1.05451000 0.75448300
1 0 1 1 1 1
0.11716700 1.00000000 1.00000000
1 2 2 1 1
0.65000000 1.00000000
# CHLORINE (16s,10p) -> [4s,3p]
# CHLORINE (1d)
CL 6-31Gxx 6-31G**
5
1 0 0 6 1
25180.10000000 0.00183300
3780.35000000 0.01403400
860.47400000 0.06909700
242.14500000 0.23745200
77.33490000 0.48303400
26.24700000 0.33985600
1 0 1 6 1 1
491.76500000 -0.00229740 0.00398940
116.98400000 -0.03071400 0.03031800
37.41530000 -0.11252800 0.12988000
13.78340000 0.04501600 0.32795100
5.45215000 0.58935300 0.45352700
2.22588000 0.46520600 0.25215400
1 0 1 3 1 1
3.18649000 -0.25183000 -0.01429900
1.14427000 0.06158900 0.32357200
0.42037700 1.06018000 0.74350700
1 0 1 1 1 1
0.14265700 1.00000000 1.00000000
1 2 2 1 1
0.75000000 1.00000000
# ARGON (16s,10p) -> [4s,3p]
# ARGON (1d)
AR 6-31Gxx 6-31G**
5
1 0 0 6 1
28348.30000000 0.00182526
4257.62000000 0.01396860
969.85700000 0.06870730
273.26300000 0.23620400
87.36950000 0.48221400
29.68670000 0.34204300
1 0 1 6 1 1
575.89100000 -0.00215972 0.00380665
136.81600000 -0.02907750 0.02923050
43.80980000 -0.11082700 0.12646700
16.20940000 0.02769990 0.32351000
6.46084000 0.57761300 0.45489600
2.65114000 0.48868800 0.25663000
1 0 1 3 1 1
3.86028000 -0.25559200 -0.01591970
1.41373000 0.03780660 0.32464600
0.51664600 1.08056000 0.74399000
1 0 1 1 1 1
0.17388800 1.00000000 1.00000000
1 2 2 1 1
0.85000000 1.00000000
# POTASSIUM (22s,16p) -> [5s,4p]
# POTASSIUM (1d)
K 6-31Gxx 6-31G**
6
1 0 0 6 1
31594.42000000 0.00182801
4744.33000000 0.01399403
1080.41900000 0.06887129
304.23380000 0.23697600
97.24586000 0.48290400
33.02495000 0.34047950
1 0 1 6 1 1
622.76250000 -0.00250298 0.00409464
147.88390000 -0.03315550 0.03145199
47.32735000 -0.12263870 0.13515580
17.51495000 0.05353643 0.33905000
6.92272200 0.61938600 0.46294550
2.76827700 0.43458780 0.22426380
1 0 1 6 1 1
11.84802000 0.01277689 -0.01221377
4.07921100 0.20987670 -0.00690054
1.76348100 -0.00309527 0.20074660
0.78892700 -0.55938840 0.42813320
0.35038700 -0.51347600 0.39701560
0.14634400 -0.06598035 0.11047180
1 0 1 3 1 1
0.71680100 -0.05237772 0.03164300
0.23374100 -0.27985030 -0.04046160
0.03867500 1.14154700 1.01202900
1 0 1 1 1 1
0.01652100 1.00000000 1.00000000
1 2 2 1 1
0.20000000 1.00000000
# CALCIUM (22s,16p) -> [5s,4p]
# CALCIUM (1d)
CA 6-31Gxx 6-31G**
6
1 0 0 6 1
35264.86000000 0.00181350
5295.50300000 0.01388493
1206.02000000 0.06836162
339.68390000 0.23561880
108.62640000 0.48206390
36.92103000 0.34298190
1 0 1 6 1 1
706.30960000 0.00244823 0.00402037
167.81870000 0.03241504 0.03100601
53.82558000 0.12262190 0.13372790
20.01638000 -0.04316965 0.33679830
7.97027900 -0.61269950 0.46312810
3.21205900 -0.44875400 0.22575320
1 0 1 6 1 1
14.19518000 0.01084500 -0.01289621
4.88082800 0.20883330 -0.01025198
2.16039000 0.03150338 0.19597810
0.98789900 -0.55265180 0.43579330
0.44951700 -0.54379970 0.39964520
0.18738700 -0.06669342 0.09713636
1 0 1 3 1 1
1.03227100 -0.04439720 -0.42986210
0.38117100 -0.32845630 0.00693583
0.06513100 1.16301000 0.97059330
1 0 1 1 1 1
0.02601000 1.00000000 1.00000000
1 2 2 1 1
0.20000000 1.00000000
# SCANDIUM (22s,16p,4d) -> [5s,4p,2d]
# SCANDIUM (1f)
SC 6-31Gxx 6-31G**
8
1 0 0 6 1
39088.98000000 0.00180326
5869.79200000 0.01380769
1336.91000000 0.06800396
376.60310000 0.23470990
120.46790000 0.48156900
40.98032000 0.34456520
1 0 1 6 1 1
786.28520000 0.00245186 0.00403953
186.88700000 0.03259579 0.03122570
60.00935000 0.12382420 0.13498330
22.25883000 -0.04359890 0.34247930
8.88514900 -0.61771810 0.46231130
3.60921100 -0.44328230 0.21775240
1 0 1 6 1 1
29.84355000 -0.00258630 -0.00609665
9.54238300 0.07188424 -0.02628884
4.05679000 0.25032600 0.05091001
1.70470300 -0.29910030 0.37980970
0.70623400 -0.74468180 0.51708830
0.27953600 -0.17997760 0.18297720
1 0 1 3 1 1
1.06560900 0.06482978 -0.29384400
0.42593300 0.32537560 0.09235323
0.07632000 -1.17080600 0.98479300
1 0 1 1 1 1
0.02959400 1.00000000 1.00000000
1 2 2 3 1
11.14701000 0.08747672
2.82104300 0.37956350
0.81962000 0.71803930
1 2 2 1 1
0.22146800 1.00000000
1 3 3 1 1
0.80000000 1.00000000
# TITANIUM (22s,16p,4d) -> [5s,4p,2d]
# TITANIUM (1f)
TI 6-31Gxx 6-31G**
8
1 0 0 6 1
43152.95000000 0.00179187
6479.57100000 0.01372392
1475.67500000 0.06762830
415.69910000 0.23376420
133.00060000 0.48106960
45.27222000 0.34622800
1 0 1 6 1 1
874.68260000 0.00243101 0.00401768
207.97850000 0.03233027 0.03113966
66.87918000 0.12425200 0.13490770
24.87347000 -0.03903905 0.34316720
9.96844100 -0.61717890 0.46257600
4.06382600 -0.44730970 0.21546030
1 0 1 6 1 1
33.64363000 -0.00294036 -0.00631162
10.87565000 0.07163103 -0.02697638
4.62822500 0.25289150 0.05316847
1.95012600 -0.29664010 0.38455490
0.80945200 -0.74322150 0.51276620
0.32047400 -0.18535200 0.18111350
1 0 1 3 1 1
1.22414800 0.06351465 -0.21120700
0.48426300 0.31514040 0.07771998
0.08409600 -1.16259500 0.98982140
1 0 1 1 1 1
0.03203600 1.00000000 1.00000000
1 2 2 3 1
13.69085000 0.08589418
3.51315400 0.37846710
1.04043400 0.71612390
1 2 2 1 1
0.28696200 1.00000000
1 3 3 1 1
0.80000000 1.00000000
# VANADIUM (22s,16p,4d) -> [5s,4p,2d]
# VANADIUM (1f)
V 6-31Gxx 6-31G**
8
1 0 0 6 1
47354.33000000 0.00178451
7110.78700000 0.01366754
1619.59100000 0.06736122
456.33790000 0.23305520
146.06060000 0.48063160
49.75791000 0.34748020
1 0 1 6 1 1
968.14840000 0.00241060 0.00399500
230.28210000 0.03207243 0.03104061
74.14591000 0.12459420 0.13477470
27.64107000 -0.03482177 0.34372790
11.11475000 -0.61673740 0.46287590
4.54311300 -0.45098440 0.21355470
1 0 1 6 1 1
37.64050000 -0.00323320 -0.00649406
12.28238000 0.07130744 -0.02753453
5.23336600 0.25438200 0.05516284
2.20895000 -0.29338870 0.38796720
0.91788000 -0.74156950 0.50902580
0.36341200 -0.19094100 0.18038400
1 0 1 3 1 1
1.39278100 0.06139703 -0.18912650
0.54391300 0.30611300 0.08005453
0.09147600 -1.15489000 0.98773990
1 0 1 1 1 1
0.03431200 1.00000000 1.00000000
1 2 2 3 1
16.05025000 0.08599899
4.16006300 0.38029960
1.24326500 0.71276590
1 2 2 1 1
0.34427700 1.00000000
1 3 3 1 1
0.80000000 1.00000000
# CHROMIUM (22s,16p,4d) -> [5s,4p,2d]
# CHROMIUM (1f)
CR 6-31Gxx 6-31G**
8
1 0 0 6 1
51789.81000000 0.00177618
7776.84900000 0.01360476
1771.38500000 0.06706925
499.15880000 0.23231040
159.79820000 0.48024100
54.47021000 0.34876530
1 0 1 6 1 1
1064.32800000 0.00239967 0.00398700
253.21380000 0.03194886 0.03104662
81.60924000 0.12508680 0.13505180
30.48193000 -0.03221866 0.34488650
12.29439000 -0.61722840 0.46285710
5.03772200 -0.45259360 0.21104260
1 0 1 6 1 1
41.56291000 -0.00345422 -0.00672250
13.67627000 0.07218428 -0.02806471
5.84439000 0.25448200 0.05820028
2.47160900 -0.29345340 0.39169880
1.02830800 -0.73854550 0.50478230
0.40725000 -0.19471570 0.17902900
1 0 1 3 1 1
1.57146400 0.05892219 -0.19301000
0.60558000 0.29760550 0.09605620
0.09856100 -1.14750600 0.98176090
1 0 1 1 1 1
0.03645900 1.00000000 1.00000000
1 2 2 3 1
18.41930000 0.08650816
4.81266100 0.38266990
1.44644700 0.70937720
1 2 2 1 1
0.40041300 1.00000000
1 3 3 1 1
0.80000000 1.00000000
# MANGANESE (22s,16p,4d) -> [5s,4p,2d]
# MANGANESE (1f)
MN 6-31Gxx 6-31G**
8
1 0 0 6 1
56347.14000000 0.00177158
8460.94300000 0.01357081
1927.32500000 0.06690605
543.23430000 0.23185410
173.99050000 0.47990460
59.36005000 0.34957370
1 0 1 6 1 1
1165.41200000 0.00238875 0.00397732
277.32760000 0.03181708 0.03103112
89.47278000 0.12546700 0.13518940
33.48256000 -0.02955431 0.34573870
13.54037000 -0.61751600 0.46292050
5.55797200 -0.45444580 0.20905920
1 0 1 6 1 1
45.83532000 -0.00366586 -0.00688758
15.18777000 0.07231971 -0.02846816
6.50071000 0.25444860 0.06031832
2.75158300 -0.29103800 0.39389610
1.14540400 -0.73598600 0.50137690
0.45368700 -0.19976170 0.17922640
1 0 1 3 1 1
1.75799900 0.05628572 -0.50350240
0.66702200 0.28974910 0.23450110
0.10512900 -1.14065300 0.91412570
1 0 1 1 1 1
0.03841800 1.00000000 1.00000000
1 2 2 3 1
20.94355000 0.08672702
5.51048600 0.38418830
1.66503800 0.70690710
1 2 2 1 1
0.46173300 1.00000000
1 3 3 1 1
0.80000000 1.00000000
# IRON (22s,16p,4d) -> [5s,4p,2d]
# IRON (1f)
FE 6-31Gxx 6-31G**
8
1 0 0 6 1
61132.62000000 0.00176611
9179.34200000 0.01353038
2090.85700000 0.06673128
589.24790000 0.23148230
188.75430000 0.47970580
64.44629000 0.35019760
1 0 1 6 1 1
1259.98000000 0.00243801 0.00402802
299.87610000 0.03224048 0.03144647
96.84917000 0.12657240 0.13683170
36.31020000 -0.03139902 0.34872360
14.72996000 -0.62075930 0.46179310
6.06607500 -0.45029140 0.20430580
1 0 1 6 1 1
50.43485000 -0.00387326 -0.00701713
16.83929000 0.07196598 -0.02877660
7.19208600 0.25565910 0.06181383
3.05342000 -0.28828370 0.39549460
1.27364300 -0.73428220 0.49890590
0.50409100 -0.20493530 0.17912510
1 0 1 3 1 1
1.95031600 0.05694869 -0.45937960
0.73672100 0.28829150 0.28521390
0.11417700 -1.13815900 0.90764850
1 0 1 1 1 1
0.04114800 1.00000000 1.00000000
1 2 2 3 1
23.14994000 0.08876935
6.12236800 0.38963190
1.84660100 0.70148160
1 2 2 1 1
0.50436100 1.00000000
1 3 3 1 1
0.80000000 1.00000000
# COBALT (22s,16p,4d) -> [5s,4p,2d]
# COBALT (1f)
CO 6-31Gxx 6-31G**
8
1 0 0 6 1
66148.99000000 0.00175979
9933.07700000 0.01348162
2262.81600000 0.06649342
637.91540000 0.23079390
204.41220000 0.47929190
69.82538000 0.35140970
1 0 1 6 1 1
1378.84100000 0.00237628 0.00397149
328.26940000 0.03167450 0.03108174
106.09460000 0.12628880 0.13574390
39.83275000 -0.02584552 0.34768270
16.18622000 -0.61834910 0.46263400
6.66778800 -0.45670080 0.20516320
1 0 1 6 1 1
54.52355000 -0.00399300 -0.00729077
18.29783000 0.07409663 -0.02926027
7.86734800 0.25420000 0.06564150
3.34053400 -0.29216570 0.40006520
1.39375600 -0.73187030 0.49502360
0.55132600 -0.20407840 0.17582400
1 0 1 3 1 1
2.15194700 0.05379843 -0.21654960
0.81106300 0.27599710 0.12404880
0.12101700 -1.12969200 0.97240640
1 0 1 1 1 1
0.04303700 1.00000000 1.00000000
1 2 2 3 1
25.59306000 0.09004748
6.80099000 0.39317030
2.05164700 0.69768440
1 2 2 1 1
0.55567100 1.00000000
1 3 3 1 1
0.80000000 1.00000000
# NICKEL (22s,16p,4d) -> [5s,4p,2d]
# NICKEL (1f)
NI 6-31Gxx 6-31G**
8
1 0 0 6 1
71396.35000000 0.00175300
10720.84000000 0.01343122
2442.12900000 0.06627041
688.42650000 0.23025080
220.61530000 0.47901860
75.39373000 0.35234440
1 0 1 6 1 1
1492.53200000 0.00237071 0.00396755
355.40130000 0.03160566 0.03109479
114.95340000 0.12663350 0.13595170
43.22043000 -0.02417037 0.34851360
17.59710000 -0.61877750 0.46254980
7.25776500 -0.45767700 0.20351860
1 0 1 6 1 1
59.35261000 -0.00416200 -0.00742145
20.02181000 0.07425111 -0.02953410
8.61456100 0.25413600 0.06731852
3.66053100 -0.29034770 0.40166600
1.52811100 -0.73021210 0.49266230
0.60405700 -0.20760570 0.17568930
1 0 1 3 1 1
2.37927600 0.05157888 -0.18876630
0.88583900 0.27076110 0.10151990
0.12852900 -1.12477000 0.97909060
1 0 1 1 1 1
0.04519500 1.00000000 1.00000000
1 2 2 3 1
28.19147000 0.09098881
7.52358400 0.39582080
2.27122800 0.69471540
1 2 2 1 1
0.61160300 1.00000000
1 3 3 1 1
0.80000000 1.00000000
# COPPER (22s,16p,4d) -> [5s,4p,2d]
# COPPER (1f)
CU 6-31Gxx 6-31G**
8
1 0 0 6 1
76794.38000000 0.00174816
11530.70000000 0.01339602
2626.57500000 0.06610885
740.49030000 0.22982650
237.35280000 0.47876750
81.15818000 0.35307390
1 0 1 6 1 1
1610.81400000 0.00236405 0.00396331
383.63670000 0.03153635 0.03110223
124.17330000 0.12694520 0.13613500
46.74678000 -0.02262840 0.34929140
19.06569000 -0.61920800 0.46247800
7.87156700 -0.45853930 0.20201020
1 0 1 6 1 1
64.45732000 -0.00433108 -0.00752373
21.85212000 0.07412307 -0.02975687
9.40534300 0.25421080 0.06849654
3.99916800 -0.28748430 0.40271410
1.67029700 -0.72914360 0.49084900
0.65962700 -0.21139510 0.17592680
1 0 1 3 1 1
2.60008800 0.05027577 -0.17029110
0.96309400 0.26500400 0.09310133
0.13616100 -1.12015500 0.98143360
1 0 1 1 1 1
0.04733200 1.00000000 1.00000000
1 2 2 3 1
30.85341000 0.09199905
8.26498500 0.39850210
2.49533200 0.69178970
1 2 2 1 1
0.66765800 1.00000000
1 3 3 1 1
0.80000000 1.00000000
# ZINC (22s,16p,4d) -> [5s,4p,2d]
# ZINC (1f)
ZN 6-31Gxx 6-31G**
8
1 0 0 6 1
82400.94000000 0.00174333
12372.55000000 0.01335966
2818.35100000 0.06594365
794.57170000 0.22941510
254.72320000 0.47854530
87.13880000 0.35377530
1 0 1 6 1 1
1732.56900000 0.00236146 0.00396313
412.71490000 0.03150177 0.03113411
133.67800000 0.12727740 0.13639310
50.38585000 -0.02145928 0.35012660
20.58358000 -0.61976520 0.46231790
8.50594000 -0.45901800 0.20049950
1 0 1 6 1 1
69.36492000 -0.00444010 -0.00768926
23.62082000 0.07505253 -0.02997982
10.18471000 0.25331110 0.07082411
4.33408200 -0.28818970 0.40461410
1.81091800 -0.72670520 0.48823250
0.71484100 -0.21334390 0.17519700
1 0 1 3 1 1
2.82384200 0.04898543 -0.15867630
1.03954300 0.25927930 0.08379327
0.14326400 -1.11571100 0.98405470
1 0 1 1 1 1
0.04929600 1.00000000 1.00000000
1 2 2 3 1
33.70764000 0.09262648
9.06110600 0.40029800
2.73838300 0.68966080
1 2 2 1 1
0.73029400 1.00000000
1 3 3 1 1
0.80000000 1.00000000
# BASIS="6-31++G**"
#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
#Elements Reference
#-------- ----------
#H, Li-Cl: T. Clark, J. Chandrasekhar, P.V.R. Schleyer, J. Comp. Chem. 4, 294
# (1983).
#Elements References
#-------- ----------
#H,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.A. Rassolov, J.A. Pople, M.A. Ratner, and T.L. Windus
# J. Chem. Phys. 109, 1223 (1998)
# Note: He and Ne are unpublished basis sets taken from Gaussian.
#
# HYDROGEN (4s) -> [2s]
# HYDROGEN (Diffuse s)
# HYDROGEN (1p)
H 6-31++Gxx 6-31++G**
4
1 0 0 3 1
18.73113700 0.03349460
2.82539370 0.23472695
0.64012170 0.81375733
1 0 0 1 1
0.16127780 1.00000000
1 0 0 1 1
0.03600000 1.00000000
1 1 1 1 1
1.10000000 1.00000000
# HELIUM (4s) -> [2s]
# HELIUM (1p)
HE 6-31++Gxx 6-31++G**
3
1 0 0 3 1
38.42163400 0.02376600
5.77803000 0.15467900
1.24177400 0.46963000
1 0 0 1 1
0.29796400 1.00000000
1 1 1 1 1
1.10000000 1.00000000
# LITHIUM (10s,4p) -> [3s,2p]
# LITHIUM (1d)
LI 6-31++Gxx 6-31++G**
5
1 0 0 6 1
642.41892000 0.00214260
96.79851500 0.01620890
22.09112100 0.07731560
6.20107030 0.24578600
1.93511770 0.47018900
0.63673580 0.34547080
1 0 1 3 1 1
2.32491840 -0.03509170 0.00894150
0.63243060 -0.19123280 0.14100950
0.07905340 1.08398780 0.94536370
1 0 1 1 1 1
0.03596200 1.00000000 1.00000000
1 0 1 1 1 1
0.0074000 1.0000000 1.0000000
1 2 2 1 1
0.20000000 1.00000000
# BERYLLIUM (10s,4p) -> [3s,2p]
# BERYLLIUM (1d)
BE 6-31++Gxx 6-31++G**
5
1 0 0 6 1
1264.58570000 0.00194480
189.93681000 0.01483510
43.15908900 0.07209060
12.09866300 0.23715420
3.80632320 0.46919870
1.27289030 0.35652020
1 0 1 3 1 1
3.19646310 -0.11264870 0.05598020
0.74781330 -0.22950640 0.26155060
0.21996630 1.18691670 0.79397230
1 0 1 1 1 1
0.08230990 1.00000000 1.00000000
1 0 1 1 1 1
0.0207000 1.0000000 1.0000000
1 2 2 1 1
0.40000000 1.00000000
# BORON (10s,4p) -> [3s,2p]
# BORON (1d)
B 6-31++Gxx 6-31++G**
5
1 0 0 6 1
2068.88230000 0.00186630
310.64957000 0.01425150
70.68303300 0.06955160
19.86108000 0.23257290
6.29930480 0.46707870
2.12702700 0.36343140
1 0 1 3 1 1
4.72797100 -0.13039380 0.07459760
1.19033770 -0.13078890 0.30784670
0.35941170 1.13094440 0.74345680
1 0 1 1 1 1
0.12675120 1.00000000 1.00000000
1 0 1 1 1 1
0.0315000 1.0000000 1.0000000
1 2 2 1 1
0.60000000 1.00000000
# CARBON (10s,4p) -> [3s,2p]
C 6-31++Gxx 6-31++G**
5
1 0 0 6 1
3047.52490000 0.00183470
457.36951000 0.01403730
103.94869000 0.06884260
29.21015500 0.23218440
9.28666300 0.46794130
3.16392700 0.36231200
1 0 1 3 1 1
7.86827240 -0.11933240 0.06899910
1.88128850 -0.16085420 0.31642400
0.54424930 1.14345640 0.74430830
1 0 1 1 1 1
0.16871440 1.00000000 1.00000000
1 0 1 1 1 1
0.0438000 1.0000000 1.0000000
1 2 2 1 1
0.80000000 1.00000000
# NITROGEN (10s,4p) -> [3s,2p]
N 6-31++Gxx 6-31++G**
5
1 0 0 6 1
4173.51100000 0.00183480
627.45790000 0.01399500
142.90210000 0.06858700
40.23433000 0.23224100
12.82021000 0.46907000
4.39043700 0.36045500
1 0 1 3 1 1
11.62635800 -0.11496100 0.06758000
2.71628000 -0.16911800 0.32390700
0.77221800 1.14585200 0.74089500
1 0 1 1 1 1
0.21203130 1.00000000 1.00000000
1 0 1 1 1 1
0.0639000 1.0000000 1.0000000
1 2 2 1 1
0.80000000 1.00000000
# OXYGEN (10s,4p) -> [3s,2p]
O 6-31++Gxx 6-31++G**
5
1 0 0 6 1
5484.67170000 0.00183110
825.23495000 0.01395010
188.04696000 0.06844510
52.96450000 0.23271430
16.89757000 0.47019300
5.79963530 0.35852090
1 0 1 3 1 1
15.53961600 -0.11077750 0.07087430
3.59993360 -0.14802630 0.33975280
1.01376180 1.13076700 0.72715860
1 0 1 1 1 1
0.27000580 1.00000000 1.00000000
1 0 1 1 1 1
0.0845000 1.0000000 1.0000000
1 2 2 1 1
0.80000000 1.00000000
# FLUORINE (10s,4p) -> [3s,2p]
F 6-31++Gxx 6-31++G**
5
1 0 0 6 1
7001.71309000 0.00181962
1051.36609000 0.01391608
239.28569000 0.06840532
67.39744530 0.23318576
21.51995730 0.47126744
7.40310130 0.35661855
1 0 1 3 1 1
20.84795280 -0.10850698 0.07162872
4.80830834 -0.14645166 0.34591210
1.34406986 1.12868858 0.72246996
1 0 1 1 1 1
0.35815139 1.00000000 1.00000000
1 0 1 1 1 1
0.10760000 1.00000000 1.00000000
1 2 2 1 1
0.80000000 1.00000000
# NEON (10s,4p) -> [3s,2p]
# NEON (1d)
NE 6-31++Gxx 6-31++G**
4
1 0 0 6 1
8425.85153000 0.00188435
1268.51940000 0.01433690
289.62141400 0.07010962
81.85900400 0.23737327
26.25150790 0.47300713
9.09472051 0.34840124
1 0 1 3 1 1
26.53213100 -0.10711829 0.07190959
6.10175501 -0.14616382 0.34951337
1.69627153 1.12777350 0.71994051
1 0 1 1 1 1
0.44581870 1.00000000 1.00000000
1 2 2 1 1
0.80000000 1.00000000
# SODIUM (16s,10p) -> [4s,3p]
# SODIUM (1d)
NA 6-31++Gxx 6-31++G**
6
1 0 0 6 1
9993.20000000 0.00193770
1499.89000000 0.01480700
341.95100000 0.07270600
94.67970000 0.25262900
29.73450000 0.49324200
10.00630000 0.31316900
1 0 1 6 1 1
150.96300000 -0.00354210 0.00500170
35.58780000 -0.04395900 0.03551100
11.16830000 -0.10975210 0.14282500
3.90201000 0.18739800 0.33862000
1.38177000 0.64669900 0.45157900
0.46638200 0.30605800 0.27327100
1 0 1 3 1 1
0.49796600 -0.24850300 -0.02302300
0.08435300 -0.13170400 0.95035900
0.06663500 1.23352000 0.05985800
1 0 1 1 1 1
0.02595440 1.00000000 1.00000000
1 0 1 1 1 1
0.00760000 1.00000000 1.00000000
1 2 2 1 1
0.17500000 1.00000000
# MAGNESIUM (16s,10p) -> [4s,3p]
# MAGNESIUM (1d)
MG 6-31++Gxx 6-31++G**
6
1 0 0 6 1
11722.80000000 0.00197780
1759.93000000 0.01511400
400.84600000 0.07391100
112.80700000 0.24919100
35.99970000 0.48792800
12.18280000 0.31966200
1 0 1 6 1 1
189.18000000 -0.00323720 0.00492810
45.21190000 -0.04100800 0.03498900
14.35630000 -0.11260000 0.14072500
5.13886000 0.14863300 0.33364200
1.90652000 0.61649700 0.44494000
0.70588700 0.36482900 0.26925400
1 0 1 3 1 1
0.92934000 -0.21229000 -0.02241900
0.26903500 -0.10798500 0.19227000
0.11737900 1.17584000 0.84618100
1 0 1 1 1 1
0.04210610 1.00000000 1.00000000
1 0 1 1 1 1
0.01460000 1.00000000 1.00000000
1 2 2 1 1
0.17500000 1.00000000
# ALUMINUM (16s,10p) -> [4s,3p]
# ALUMINUM (1d)
AL 6-31++Gxx 6-31++G**
6
1 0 0 6 1
13983.10000000 0.00194267
2098.75000000 0.01485990
477.70500000 0.07284940
134.36000000 0.24683000
42.87090000 0.48725800
14.51890000 0.32349600
1 0 1 6 1 1
239.66800000 -0.00292619 0.00460285
57.44190000 -0.03740800 0.03319900
18.28590000 -0.11448700 0.13628200
6.59914000 0.11563500 0.33047600
2.49049000 0.61259500 0.44914600
0.94454000 0.39379900 0.26570400
1 0 1 3 1 1
1.27790000 -0.22760600 -0.01751300
0.39759000 0.00144583 0.24453300
0.16009500 1.09279000 0.80493400
1 0 1 1 1 1
0.05565770 1.00000000 1.00000000
1 0 1 1 1 1
0.03180000 1.00000000 1.00000000
1 2 2 1 1
0.32500000 1.00000000
# SILICON (16s,10p) -> [4s,3p]
# SILICON (1d)
SI 6-31++Gxx 6-31++G**
6
1 0 0 6 1
16115.90000000 0.00195948
2425.58000000 0.01492880
553.86700000 0.07284780
156.34000000 0.24613000
50.06830000 0.48591400
17.01780000 0.32500200
1 0 1 6 1 1
292.71800000 -0.00278094 0.00443826
69.87310000 -0.03571460 0.03266790
22.33630000 -0.11498500 0.13472100
8.15039000 0.09356340 0.32867800
3.13458000 0.60301700 0.44964000
1.22543000 0.41895900 0.26137200
1 0 1 3 1 1
1.72738000 -0.24463000 -0.01779510
0.57292200 0.00431572 0.25353900
0.22219200 1.09818000 0.80066900
1 0 1 1 1 1
0.07783690 1.00000000 1.00000000
1 0 1 1 1 1
0.03310000 1.00000000 1.00000000
1 2 2 1 1
0.45000000 1.00000000
# PHOSPHORUS (16s,10p) -> [4s,3p]
# PHOSPHORUS (1d)
P 6-31++Gxx 6-31++G**
6
1 0 0 6 1
19413.30000000 0.00185160
2909.42000000 0.01420620
661.36400000 0.06999950
185.75900000 0.24007900
59.19430000 0.48476200
20.03100000 0.33520000
1 0 1 6 1 1
339.47800000 -0.00278217 0.00456462
81.01010000 -0.03604990 0.03369360
25.87800000 -0.11663100 0.13975500
9.45221000 0.09683280 0.33936200
3.66566000 0.61441800 0.45092100
1.46746000 0.40379800 0.23858600
1 0 1 3 1 1
2.15623000 -0.25292300 -0.01776530
0.74899700 0.03285170 0.27405800
0.28314500 1.08125000 0.78542100
1 0 1 1 1 1
0.09983170 1.00000000 1.00000000
1 0 1 1 1 1
0.03480000 1.00000000 1.00000000
1 2 2 1 1
0.55000000 1.00000000
# SULFUR (16s,10p) -> [4s,3p]
# SULFUR (1d)
S 6-31++Gxx 6-31++G**
6
1 0 0 6 1
21917.10000000 0.00186900
3301.49000000 0.01423000
754.14600000 0.06969600
212.71100000 0.23848700
67.98960000 0.48330700
23.05150000 0.33807400
1 0 1 6 1 1
423.73500000 -0.00237670 0.00406100
100.71000000 -0.03169300 0.03068100
32.15990000 -0.11331700 0.13045200
11.80790000 0.05609000 0.32720500
4.63110000 0.59225500 0.45285100
1.87025000 0.45500600 0.25604200
1 0 1 3 1 1
2.61584000 -0.25037400 -0.01451100
0.92216700 0.06695700 0.31026300
0.34128700 1.05451000 0.75448300
1 0 1 1 1 1
0.11716700 1.00000000 1.00000000
1 0 1 1 1 1
0.04050000 1.00000000 1.00000000
1 2 2 1 1
0.65000000 1.00000000
# CHLORINE (16s,10p) -> [4s,3p]
# CHLORINE (1d)
CL 6-31++Gxx 6-31++G**
6
1 0 0 6 1
25180.10000000 0.00183300
3780.35000000 0.01403400
860.47400000 0.06909700
242.14500000 0.23745200
77.33490000 0.48303400
26.24700000 0.33985600
1 0 1 6 1 1
491.76500000 -0.00229740 0.00398940
116.98400000 -0.03071400 0.03031800
37.41530000 -0.11252800 0.12988000
13.78340000 0.04501600 0.32795100
5.45215000 0.58935300 0.45352700
2.22588000 0.46520600 0.25215400
1 0 1 3 1 1
3.18649000 -0.25183000 -0.01429900
1.14427000 0.06158900 0.32357200
0.42037700 1.06018000 0.74350700
1 0 1 1 1 1
0.14265700 1.00000000 1.00000000
1 0 1 1 1 1
0.04830000 1.00000000 1.00000000
1 2 2 1 1
0.75000000 1.00000000
# ARGON (16s,10p) -> [4s,3p]
AR 6-31++Gxx 6-31++G**
6
1 0 0 6 1
28348.30000000 0.00182526
4257.62000000 0.01396860
969.85700000 0.06870730
273.26300000 0.23620400
87.36950000 0.48221400
29.68670000 0.34204300
1 0 1 6 1 1
575.89100000 -0.00215972 0.00380665
136.81600000 -0.02907750 0.02923050
43.80980000 -0.11082700 0.12646700
16.20940000 0.02769990 0.32351000
6.46084000 0.57761300 0.45489600
2.65114000 0.48868800 0.25663000
1 0 1 3 1 1
3.86028000 -0.25559200 -0.01591970
1.41373000 0.03780660 0.32464600
0.51664600 1.08056000 0.74399000
1 0 1 1 1 1
0.17388800 1.00000000 1.00000000
1 0 1 1 1 1
0.06000000 1.00000000 1.00000000
1 2 2 1 1
0.85000000 1.00000000
# BASIS="6-311G**"
#Elements References
#-------- ----------
#H, Li - Ne: R. Krishnan, J.S. Binkley, R. Seeger and J.A. Pople,
# J. Chem. Phys. 72, 650 (1980)
#Na - Ar: A.D. McLean and G.S. Chandler J. Chem. Phys. 72, 5639, (1980).
#K - Ca: J-P. Blaudeau, M. P. McGrath, L.A. Curtiss and L. Radom,
# J. Chem. Phys. 107, 5016 (1997).
#Ga - Kr: L. A. Curtiss, M. P. McGrath, J-P. Blandeau, N. E. Davis,
# R. C. Binning, Jr. L. Radom, J. Chem. Phys. 103, 6104 (1995).
#I : M.N. Glukhovstev, A. pross, M.P. McGrath, L. Radom, J. Chem. Phys.
# 103, 1878 (1995)
#Elements References
#-------- ----------
#H - Ar: R. Krishnan, J.S. Binkley, R. Seeger, J.A. Pople, J. Chem. Phys. 72,
# 650 (1980)
#
# HYDROGEN (5s) -> [3s]
# HYDROGEN (1p)
H 6-311Gxx 6-311G**
4
1 0 0 3 1
33.86500000 0.02549380
5.09479000 0.19037300
1.15879000 0.85216100
1 0 0 1 1
0.32584000 1.00000000
1 0 0 1 1
0.10274100 1.00000000
1 1 1 1 1
0.75000000 1.00000000
# HELIUM (5s) -> [3s]
# HELIUM (1p)
HE 6-311Gxx 6-311G**
4
1 0 0 3 1
98.12430000 0.02874520
14.76890000 0.20806100
3.31883000 0.83763500
1 0 0 1 1
0.87404700 1.00000000
1 0 0 1 1
0.24456400 1.00000000
1 1 1 1 1
0.75000000 1.00000000
# LITHIUM (11s,5p) -> [4s,3p]
# LITHIUM (1d)
LI 6-311Gxx 6-311G**
5
1 0 0 6 1
900.46000000 0.00228704
134.43300000 0.01763500
30.43650000 0.08734340
8.62639000 0.28097700
2.48332000 0.65874100
0.30317900 0.11871200
1 0 1 3 1 1
4.86890000 0.09332930 0.03276610
0.85692400 0.94304500 0.15979200
0.24322700 -0.00279827 0.88566700
1 0 1 1 1 1
0.06350700 1.00000000 1.00000000
1 0 1 1 1 1
0.02436830 1.00000000 1.00000000
1 2 2 1 1
0.20000000 1.00000000
# BERYLLIUM (11s,5p) -> [4s,3p]
# BERYLLIUM (1d)
BE 6-311Gxx 6-311G**
5
1 0 0 6 1
1682.80000000 0.00228574
251.71500000 0.01759380
57.41160000 0.08633150
16.51710000 0.28183500
4.85364000 0.64059400
0.62686300 0.14446700
1 0 1 3 1 1
8.30938000 0.10862100 0.03613440
1.74075000 0.92730100 0.21695800
0.48581600 -0.00297169 0.84183900
1 0 1 1 1 1
0.16361300 1.00000000 1.00000000
1 0 1 1 1 1
0.05672850 1.00000000 1.00000000
1 2 2 1 1
0.25500000 1.00000000
# BORON (11s,5p) -> [4s,3p]
# BORON (1d)
B 6-311Gxx 6-311G**
5
1 0 0 6 1
2858.89000000 0.00215375
428.14000000 0.01658230
97.52820000 0.08218700
27.96930000 0.27661800
8.21577000 0.62931600
1.11278000 0.17377000
1 0 1 3 1 1
13.24150000 0.11744300 0.04181000
3.00166000 0.91800200 0.23657500
0.91285600 -0.00265105 0.81621400
1 0 1 1 1 1
0.31545400 1.00000000 1.00000000
1 0 1 1 1 1
0.09885630 1.00000000 1.00000000
1 2 2 1 1
0.40100000 1.00000000
# CARBON (11s,5p) -> [4s,3p]
# CARBON (1d)
C 6-311Gxx 6-311G**
5
1 0 0 6 1
4563.24000000 0.00196665
682.02400000 0.01523060
154.97300000 0.07612690
44.45530000 0.26080100
13.02900000 0.61646200
1.82773000 0.22100600
1 0 1 3 1 1
20.96420000 0.11466000 0.04024870
4.80331000 0.91999900 0.23759400
1.45933000 -0.00303068 0.81585400
1 0 1 1 1 1
0.48345600 1.00000000 1.00000000
1 0 1 1 1 1
0.14558500 1.00000000 1.00000000
1 2 2 1 1
0.62600000 1.00000000
# NITROGEN (11s,5p) -> [4s,3p]
# NITROGEN (1d)
N 6-311Gxx 6-311G**
5
1 0 0 6 1
6293.48000000 0.00196979
949.04400000 0.01496130
218.77600000 0.07350060
63.69160000 0.24893700
18.82820000 0.60246000
2.72023000 0.25620200
1 0 1 3 1 1
30.63310000 0.11190600 0.03831190
7.02614000 0.92166600 0.23740300
2.11205000 -0.00256919 0.81759200
1 0 1 1 1 1
0.68400900 1.00000000 1.00000000
1 0 1 1 1 1
0.20087800 1.00000000 1.00000000
1 2 2 1 1
0.91300000 1.00000000
# OXYGEN (11s,5p) -> [4s,3p]
# OXYGEN (1d)
O 6-311Gxx 6-311G**
5
1 0 0 6 1
8588.50000000 0.00189515
1297.23000000 0.01438590
299.29600000 0.07073200
87.37710000 0.24000100
25.67890000 0.59479700
3.74004000 0.28080200
1 0 1 3 1 1
42.11750000 0.11388900 0.03651140
9.62837000 0.92081100 0.23715300
2.85332000 -0.00327447 0.81970200
1 0 1 1 1 1
0.90566100 1.00000000 1.00000000
1 0 1 1 1 1
0.25561100 1.00000000 1.00000000
1 2 2 1 1
1.29200000 1.00000000
# FLUORINE (11s,5p) -> [4s,3p]
# FLUORINE (1d)
F 6-311Gxx 6-311G**
5
1 0 0 6 1
11427.10000000 0.00180093
1722.35000000 0.01374190
395.74600000 0.06813340
115.13900000 0.23332500
33.60260000 0.58908600
4.91901000 0.29950500
1 0 1 3 1 1
55.44410000 0.11453600 0.03546090
12.63230000 0.92051200 0.23745100
3.71756000 -0.00337804 0.82045800
1 0 1 1 1 1
1.16545000 1.00000000 1.00000000
1 0 1 1 1 1
0.32189200 1.00000000 1.00000000
1 2 2 1 1
1.75000000 1.00000000
# NEON (11s,5p) -> [4s,3p]
# NEON (1d)
NE 6-311Gxx 6-311G**
5
1 0 0 6 1
13995.70000000 0.00183276
2117.10000000 0.01388270
490.42500000 0.06806870
143.83300000 0.23132800
41.92650000 0.58589000
6.15684000 0.30588300
1 0 1 3 1 1
69.12110000 0.11914900 0.03565740
15.83500000 0.91737500 0.23947700
4.67326000 -0.00405839 0.81846100
1 0 1 1 1 1
1.45756000 1.00000000 1.00000000
1 0 1 1 1 1
0.39705700 1.00000000 1.00000000
1 2 2 1 1
2.30400000 1.00000000
# SODIUM (12s,9p) -> [6s,5p]
# SODIUM (1d)
NA 6-311Gxx 6-311G**
11
1 0 0 8 2
36166.40000000 0.00103200 0.00000000
5372.58000000 0.00807100 0.00000000
1213.21000000 0.04212900 0.00000000
339.62300000 0.16978900 0.00000000
109.55300000 0.51462100 0.00000000
38.77730000 0.37981700 0.37476200
14.57590000 0.00000000 0.57576900
5.26993000 0.00000000 0.11293300
1 0 0 1 1
1.82777000 1.00000000
1 0 0 1 1
0.61994800 1.00000000
1 0 0 1 1
0.05724000 1.00000000
1 0 0 1 1
0.02404800 1.00000000
1 1 1 4 1
144.64500000 0.01148500
33.90740000 0.08238300
10.62850000 0.31965800
3.82389000 0.70129500
1 1 1 2 1
1.44429000 0.63850600
0.55262100 0.42536500
1 1 1 1 1
0.18872000 1.00000000
1 1 1 1 1
0.04650100 1.00000000
1 1 1 1 1
0.01628500 1.00000000
1 2 2 1 1
0.17500000 1.00000000
# MAGNESIUM (12s,9p) -> [6s,5p]
# MAGNESIUM (1d)
MG 6-311Gxx 6-311G**
11
1 0 0 8 2
43866.50000000 0.00091800 0.00000000
6605.37000000 0.00704700 0.00000000
1513.26000000 0.03594100 0.00000000
432.31700000 0.14146100 0.00000000
142.14900000 0.42676400 0.00000000
51.39830000 0.49797500 0.25135500
19.91960000 0.00000000 0.61867100
8.02474000 0.00000000 0.18841700
1 0 0 1 1
2.50817000 1.00000000
1 0 0 1 1
0.87153100 1.00000000
1 0 0 1 1
0.10818800 1.00000000
1 0 0 1 1
0.04013000 1.00000000
1 1 1 4 1
193.85400000 0.01018800
45.44200000 0.07536000
14.18640000 0.30741900
5.05751000 0.71757500
1 1 1 2 1
1.88861000 0.66733900
0.72265200 0.39464900
1 1 1 1 1
0.23641700 1.00000000
1 1 1 1 1
0.09335800 1.00000000
1 1 1 1 1
0.03480900 1.00000000
1 2 2 1 1
0.17500000 1.00000000
# ALUMINUM (12s,9p) -> [6s,5p]
# ALUMINUM (1d)
AL 6-311Gxx 6-311G**
11
1 0 0 8 2
54866.48900000 0.00083900 0.00000000
8211.76650000 0.00652700 0.00000000
1866.17610000 0.03366600 0.00000000
531.12934000 0.13290200 0.00000000
175.11797000 0.40126600 0.00000000
64.00550000 0.53133800 0.20230500
25.29250700 0.00000000 0.62479000
10.53491000 0.00000000 0.22743900
1 0 0 1 1
3.20671100 1.00000000
1 0 0 1 1
1.15255500 1.00000000
1 0 0 1 1
0.17667800 1.00000000
1 0 0 1 1
0.06523700 1.00000000
1 1 1 4 1
259.28362000 0.00944800
61.07687000 0.07097400
19.30323700 0.29563600
7.01088200 0.72821900
1 1 1 2 1
2.67386500 0.64446700
1.03659600 0.41741300
1 1 1 1 1
0.31681900 1.00000000
1 1 1 1 1
0.11425700 1.00000000
1 1 1 1 1
0.04139700 1.00000000
1 2 2 1 1
0.32500000 1.00000000
# SILICON (12s,9p) -> [6s,5p]
# SILICON (1d)
SI 6-311Gxx 6-311G**
11
1 0 0 8 2
69379.23000000 0.00075700 0.00000000
10354.94000000 0.00593200 0.00000000
2333.87960000 0.03108800 0.00000000
657.14295000 0.12496700 0.00000000
214.30113000 0.38689700 0.00000000
77.62916800 0.55488800 0.17788100
30.63080700 0.00000000 0.62776500
12.80129500 0.00000000 0.24762300
1 0 0 1 1
3.92686600 1.00000000
1 0 0 1 1
1.45234300 1.00000000
1 0 0 1 1
0.25623400 1.00000000
1 0 0 1 1
0.09427900 1.00000000
1 1 1 4 1
335.48319000 0.00886600
78.90036600 0.06829900
24.98815000 0.29095800
9.21971100 0.73211700
1 1 1 2 1
3.62114000 0.61987900
1.45131000 0.43914800
1 1 1 1 1
0.50497700 1.00000000
1 1 1 1 1
0.18631700 1.00000000
1 1 1 1 1
0.06543200 1.00000000
1 2 2 1 1
0.45000000 1.00000000
# PHOSPHORUS (12s,9p) -> [6s,5p]
# PHOSPHORUS (1d)
P 6-311Gxx 6-311G**
11
1 0 0 8 2
77492.40000000 0.00078100 0.00000000
11605.80000000 0.00606800 0.00000000
2645.96000000 0.03116000 0.00000000
754.97600000 0.12343100 0.00000000
248.75500000 0.37820900 0.00000000
91.15650000 0.56326200 0.16025500
36.22570000 0.00000000 0.62764700
15.21130000 0.00000000 0.26384900
1 0 0 1 1
4.79417000 1.00000000
1 0 0 1 1
1.80793000 1.00000000
1 0 0 1 1
0.35681600 1.00000000
1 0 0 1 1
0.11478300 1.00000000
1 1 1 4 1
384.84300000 0.00920600
90.55210000 0.06987400
29.13390000 0.29247000
10.88620000 0.72810300
1 1 1 2 1
4.35259000 0.62834900
1.77706000 0.42804400
1 1 1 1 1
0.69700500 1.00000000
1 1 1 1 1
0.25353200 1.00000000
1 1 1 1 1
0.06849300 1.00000000
1 2 2 1 1
0.55000000 1.00000000
# SULFUR (12s,9p) -> [6s,5p]
# SULFUR (1d)
S 6-311Gxx 6-311G**
11
1 0 0 8 2
93413.40000000 0.00074300 0.00000000
13961.70000000 0.00579300 0.00000000
3169.91000000 0.02995400 0.00000000
902.45600000 0.11902800 0.00000000
297.15800000 0.36843200 0.00000000
108.70200000 0.57729900 0.14318600
43.15530000 0.00000000 0.62446500
18.10790000 0.00000000 0.28336600
1 0 0 1 1
5.56009000 1.00000000
1 0 0 1 1
2.13183000 1.00000000
1 0 0 1 1
0.42040300 1.00000000
1 0 0 1 1
0.13604500 1.00000000
1 1 1 4 1
495.04000000 0.00830900
117.22100000 0.06402400
37.77490000 0.27761400
14.05840000 0.74507600
1 1 1 2 1
5.56574000 0.61371200
2.26297000 0.44381800
1 1 1 1 1
0.80799400 1.00000000
1 1 1 1 1
0.27746000 1.00000000
1 1 1 1 1
0.07714100 1.00000000
1 2 2 1 1
0.65000000 1.00000000
# CHLORINE (12s,9p) -> [6s,5p]
# CHLORINE (1d)
CL 6-311Gxx 6-311G**
10
1 0 0 8 2
105819.00000000 0.00073800 0.00000000
15872.00000000 0.00571800 0.00000000
3619.65000000 0.02949500 0.00000000
1030.80000000 0.11728600 0.00000000
339.90800000 0.36294900 0.00000000
124.53800000 0.58414900 0.13417700
49.51350000 0.00000000 0.62425000
20.80560000 0.00000000 0.29175600
1 0 0 1 1
6.58346000 1.00000000
1 0 0 1 1
2.56468000 1.00000000
1 0 0 1 1
0.55976300 1.00000000
1 0 0 1 1
0.18327300 1.00000000
1 1 1 6 2
589.77600000 0.00239100 0.00000000
139.84900000 0.01850400 0.00000000
45.14130000 0.08137700 0.00000000
16.87330000 0.22155200 0.00000000
6.74110000 0.77256900 -1.57224400
2.77152000 0.00000000 0.99238900
1 1 1 1 1
1.02387000 1.00000000
1 1 1 1 1
0.38136800 1.00000000
1 1 1 1 1
0.10943700 1.00000000
1 2 2 1 1
0.75000000 1.00000000
# ARGON (12s,9p) -> [6s,5p]
# ARGON (1d)
AR 6-311Gxx 6-311G**
10
1 0 0 8 2
118022.38000000 0.00074700 0.00000000
17683.54100000 0.00579000 0.00000000
4027.76570000 0.02991900 0.00000000
1145.39770000 0.11920600 0.00000000
377.16375000 0.36902800 0.00000000
138.15969000 0.57645900 0.14392700
54.98911700 0.00000000 0.62293800
23.17066700 0.00000000 0.28396400
1 0 0 1 1
7.37786000 1.00000000
1 0 0 1 1
2.92368800 1.00000000
1 0 0 1 1
0.65040500 1.00000000
1 0 0 1 1
0.23282500 1.00000000
1 1 1 6 2
663.06201000 0.00308200 0.00000000
157.09281000 0.02416500 0.00000000
50.23110000 0.10822300 0.00000000
18.63534500 0.29419200 0.00000000
7.44653700 0.68786200 -0.12144820
3.09569800 0.00000000 0.16323700
1 1 1 1 1
1.10646300 1.00000000
1 1 1 1 1
0.41560100 1.00000000
1 1 1 1 1
0.14544900 1.00000000
1 2 2 1 1
0.85000000 1.00000000
# POTASSIUM (14s,11p,3d) -> [8s,7p,1d]
# POTASSIUM (1d)
K 6-311Gxx 6-311G**
17
1 0 0 6 1
182594.00000000 0.00022775
27369.00000000 0.00176640
6229.17000000 0.00919497
1764.58000000 0.03745510
577.05100000 0.12204500
210.24900000 0.29899000
1 0 0 2 1
82.61780000 0.40514700
33.23320000 0.29253200
1 0 0 1 1
8.10649000 1.00000000
1 0 0 1 1
3.33403000 1.00000000
1 0 0 1 1
0.84554400 1.00000000
1 0 0 1 1
0.32821600 1.00000000
1 0 0 1 1
0.03640350 1.00000000
1 0 0 1 1
0.01764630 1.00000000
1 1 1 3 1
891.05400000 0.00218429
211.01600000 0.01758910
67.67140000 0.08177750
1 1 1 3 1
25.27150000 0.24565600
10.13900000 0.43398400
4.20186000 0.36237700
1 1 1 1 1
1.62507000 1.00000000
1 1 1 1 1
0.64377000 1.00000000
1 1 1 1 1
0.24613000 1.00000000
1 1 1 1 1
0.04544000 1.00000000
1 1 1 1 1
0.01616000 1.00000000
1 2 2 3 1
13.37000000 0.03160160
3.42100000 0.15687900
1.06300000 0.39058200
1 2 2 1 1
0.22900000 1.00000000
# CALCIUM (14s,11p,3d) -> [8s,7p,1d]
# CALCIUM (1d)
CA 6-311Gxx 6-311G**
17
1 0 0 6 1
202699.00000000 0.00022296
30382.50000000 0.00172932
6915.08000000 0.00900226
1959.02000000 0.03666990
640.93600000 0.11941000
233.97700000 0.29182500
1 0 0 2 1
92.28920000 0.40441500
37.25450000 0.29631300
1 0 0 1 1
9.13198000 1.00000000
1 0 0 1 1
3.81779000 1.00000000
1 0 0 1 1
1.04935000 1.00000000
1 0 0 1 1
0.42866000 1.00000000
1 0 0 1 1
0.06282260 1.00000000
1 0 0 1 1
0.02601620 1.00000000
1 1 1 3 1
1019.76000000 0.00205986
241.59600000 0.01665010
77.63700000 0.07776460
1 1 1 3 1
29.11540000 0.24180600
11.76260000 0.43257800
4.92289000 0.36732500
1 1 1 1 1
1.90645000 1.00000000
1 1 1 1 1
0.73690000 1.00000000
1 1 1 1 1
0.27642000 1.00000000
1 1 1 1 1
0.06027000 1.00000000
1 1 1 1 1
0.01791000 1.00000000
1 2 2 3 1
15.08000000 0.03689470
3.92600000 0.17782000
1.23300000 0.42551300
1 2 2 1 1
0.26000000 1.00000000
# GALLIUM (14s,12p,5d) -> [8s,7p,2d]
# GALLIUM (1d)
GA 6-311Gxx 6-311G**
16
1 0 0 8 2
333800.00000000 0.00083805 0.00000000
50100.00000000 0.00624660 0.00000000
11510.00000000 0.03202800 0.00000000
3292.00000000 0.12709000 0.00000000
1089.00000000 0.39092000 0.00000000
401.00000000 0.54643000 0.18078000
159.30000000 0.00000000 0.62239000
67.59000000 0.00000000 0.24953000
1 0 0 1 1
24.89000000 1.00000000
1 0 0 1 1
10.68000000 1.00000000
1 0 0 1 1
3.38600000 1.00000000
1 0 0 1 1
1.33100000 1.00000000
1 0 0 1 1
0.18530000 1.00000000
1 0 0 1 1
0.06621000 1.00000000
1 1 1 3 1
2181.00000000 0.02256500
515.40000000 0.18363000
164.80000000 0.85984000
1 1 1 5 2
61.40000000 0.34345000 0.00000000
24.98000000 0.50561000 0.00000000
10.44000000 0.26224000 0.06413000
5.58900000 0.00000000 0.37884000
2.51700000 0.00000000 0.61669000
1 1 1 1 1
1.05300000 1.00000000
1 1 1 1 1
0.29150000 1.00000000
1 1 1 1 1
0.12100000 1.00000000
1 1 1 1 1
0.03990000 1.00000000
1 2 2 4 1
67.14000000 0.03095700
18.94000000 0.17480000
6.42600000 0.44346000
2.19000000 0.56702000
1 2 2 1 1
0.67250000 1.00000000
1 2 2 1 1
0.16900000 1.00000000
# GERMANIUM (14s,12p,5d) -> [8s,7p,2d]
# GERMANIUM (1d)
GE 6-311Gxx 6-311G**
16
1 0 0 8 2
357500.00000000 0.00083898 0.00000000
53670.00000000 0.00626350 0.00000000
12300.00000000 0.03203600 0.00000000
3512.00000000 0.12751000 0.00000000
1161.00000000 0.39165000 0.00000000
428.00000000 0.54528000 0.18160000
170.00000000 0.00000000 0.62248000
72.06000000 0.00000000 0.24872000
1 0 0 1 1
26.69000000 1.00000000
1 0 0 1 1
11.50000000 1.00000000
1 0 0 1 1
3.74200000 1.00000000
1 0 0 1 1
1.49900000 1.00000000
1 0 0 1 1
0.22920000 1.00000000
1 0 0 1 1
0.08675000 1.00000000
1 1 1 3 1
2345.00000000 0.02251400
554.20000000 0.18335000
177.30000000 0.86003000
1 1 1 5 2
66.13000000 0.34306000 0.00000000
26.90000000 0.50652000 0.00000000
11.26000000 0.26141000 0.06724600
6.11600000 0.00000000 0.37238000
2.81900000 0.00000000 0.61763000
1 1 1 1 1
1.21100000 1.00000000
1 1 1 1 1
0.35680000 1.00000000
1 1 1 1 1
0.16210000 1.00000000
1 1 1 1 1
0.06084000 1.00000000
1 2 2 4 1
74.84000000 0.03039000
21.23000000 0.17319000
7.29700000 0.44090000
2.54900000 0.56532000
1 2 2 1 1
0.81650000 1.00000000
1 2 2 1 1
0.22800000 1.00000000
# ARSENIC (14s,12p,5d) -> [8s,7p,2d]
# ARSENIC (1d)
AS 6-311Gxx 6-311G**
16
1 0 0 8 2
381200.00000000 0.00083327 0.00000000
57240.00000000 0.00621980 0.00000000
13110.00000000 0.03203000 0.00000000
3743.00000000 0.12729000 0.00000000
1238.00000000 0.39132000 0.00000000
456.30000000 0.54581000 0.18097000
181.40000000 0.00000000 0.62180000
77.07000000 0.00000000 0.24988000
1 0 0 1 1
28.57000000 1.00000000
1 0 0 1 1
12.36000000 1.00000000
1 0 0 1 1
4.11700000 1.00000000
1 0 0 1 1
1.67800000 1.00000000
1 0 0 1 1
0.27610000 1.00000000
1 0 0 1 1
0.11050000 1.00000000
1 1 1 3 1
2528.00000000 0.02227100
597.30000000 0.18199000
190.70000000 0.86133000
1 1 1 5 2
70.96000000 0.34338000 0.00000000
28.89000000 0.50598000 0.00000000
12.13000000 0.26128000 0.06853600
6.53300000 0.00000000 0.38282000
3.02800000 0.00000000 0.60599000
1 1 1 1 1
1.34400000 1.00000000
1 1 1 1 1
0.58230000 1.00000000
1 1 1 1 1
0.25580000 1.00000000
1 1 1 1 1
0.08651000 1.00000000
1 2 2 4 1
86.05000000 0.02798900
24.49000000 0.16502000
8.44200000 0.43736000
2.98100000 0.57255000
1 2 2 1 1
0.97900000 1.00000000
1 2 2 1 1
0.26400000 1.00000000
# SELENIUM (14s,12p,5d) -> [8s,7p,2d]
# SELENIUM (1d)
SE 6-311Gxx 6-311G**
16
1 0 0 8 2
405400.00000000 0.00083100 0.00000000
60850.00000000 0.00623310 0.00000000
13910.00000000 0.03207100 0.00000000
3989.00000000 0.12636000 0.00000000
1324.00000000 0.38899000 0.00000000
487.00000000 0.54888000 0.17963000
193.20000000 0.00000000 0.62227000
82.19000000 0.00000000 0.25067000
1 0 0 1 1
30.52000000 1.00000000
1 0 0 1 1
13.25000000 1.00000000
1 0 0 1 1
4.51000000 1.00000000
1 0 0 1 1
1.86700000 1.00000000
1 0 0 1 1
0.31900000 1.00000000
1 0 0 1 1
0.11200000 1.00000000
1 1 1 3 1
2706.00000000 0.02214600
638.60000000 0.18180000
203.80000000 0.86155000
1 1 1 5 2
75.96000000 0.34243000 0.00000000
31.02000000 0.50541000 0.00000000
13.05000000 0.26237000 0.07016300
6.98600000 0.00000000 0.38419000
3.23400000 0.00000000 0.60368000
1 1 1 1 1
1.47500000 1.00000000
1 1 1 1 1
0.72750000 1.00000000
1 1 1 1 1
0.28690000 1.00000000
1 1 1 1 1
0.09679000 1.00000000
1 2 2 4 1
99.01000000 0.02559600
28.41000000 0.15459000
9.86300000 0.42878000
3.51400000 0.58620000
1 2 2 1 1
1.17100000 1.00000000
1 2 2 1 1
0.30500000 1.00000000
# BROMINE (14s,12p,5d) -> [8s,7p,2d]
# BROMINE (1d)
BR 6-311Gxx 6-311G**
16
1 0 0 8 2
439700.00000000 0.00081300 0.00000000
66030.00000000 0.00628500 0.00000000
15140.00000000 0.03192000 0.00000000
4317.00000000 0.12880000 0.00000000
1414.00000000 0.39460000 0.00000000
523.90000000 0.54130000 0.18310000
207.70000000 0.00000000 0.61760000
86.54000000 0.00000000 0.25380000
1 0 0 1 1
30.52000000 1.00000000
1 0 0 1 1
12.98000000 1.00000000
1 0 0 1 1
4.41200000 1.00000000
1 0 0 1 1
1.86200000 1.00000000
1 0 0 1 1
0.39320000 1.00000000
1 0 0 1 1
0.14000000 1.00000000
1 1 1 3 1
2957.00000000 0.02226000
700.30000000 0.18020000
224.60000000 0.86240000
1 1 1 5 2
82.59000000 0.34400000 0.00000000
33.19000000 0.50710000 0.00000000
14.20000000 0.25900000 0.07965000
7.43800000 0.00000000 0.37340000
3.52600000 0.00000000 0.60490000
1 1 1 1 1
1.59500000 1.00000000
1 1 1 1 1
0.84620000 1.00000000
1 1 1 1 1
0.31860000 1.00000000
1 1 1 1 1
0.10960000 1.00000000
1 2 2 4 1
134.80000000 0.01831000
36.39000000 0.13500000
12.16000000 0.42610000
4.34100000 0.60430000
1 2 2 1 1
1.53500000 1.00000000
1 2 2 1 1
0.45100000 1.00000000
# KRYPTON (14s,12p,5d) -> [8s,7p,2d]
# KRYPTON (1d)
KR 6-311Gxx 6-311G**
16
1 0 0 8 2
456200.00000000 0.00081110 0.00000000
68460.00000000 0.00625520 0.00000000
15650.00000000 0.03202200 0.00000000
4500.00000000 0.12546000 0.00000000
1497.00000000 0.38666000 0.00000000
550.50000000 0.55188000 0.17711000
218.20000000 0.00000000 0.62248000
92.97000000 0.00000000 0.25279000
1 0 0 1 1
34.59000000 1.00000000
1 0 0 1 1
15.12000000 1.00000000
1 0 0 1 1
5.34600000 1.00000000
1 0 0 1 1
2.27300000 1.00000000
1 0 0 1 1
0.48410000 1.00000000
1 0 0 1 1
0.18490000 1.00000000
1 1 1 3 1
3074.00000000 0.02199800
725.70000000 0.18102000
231.50000000 0.86223000
1 1 1 5 2
86.45000000 0.34155000 0.00000000
35.55000000 0.50255000 0.00000000
15.14000000 0.26453000 0.07167000
8.03100000 0.00000000 0.39708000
3.79900000 0.00000000 0.58762000
1 1 1 1 1
1.84900000 1.00000000
1 1 1 1 1
0.86760000 1.00000000
1 1 1 1 1
0.33290000 1.00000000
1 1 1 1 1
0.11990000 1.00000000
1 2 2 4 1
122.50000000 0.02337700
35.37000000 0.14610000
12.39000000 0.42230000
4.49600000 0.59452000
1 2 2 1 1
1.54600000 1.00000000
1 2 2 1 1
0.39500000 1.00000000
# IODINE (15s,12p,6d) -> [10s,9p,4d]
# IODINE (1d)
I 6-311Gxx 6-311G**
24
1 0 0 5 1
444750.00000000 0.00089000
66127.00000000 0.00694000
14815.00000000 0.03609000
4144.90000000 0.13568000
1361.20000000 0.33878000
1 0 0 2 1
508.44000000 0.43659000
209.59000000 0.18375000
1 0 0 1 1
81.95900000 1.00000000
1 0 0 1 1
36.80500000 1.00000000
1 0 0 1 1
13.49500000 1.00000000
1 0 0 1 1
6.88590000 1.00000000
1 0 0 1 1
2.55200000 1.00000000
1 0 0 1 1
1.20880000 1.00000000
1 0 0 1 1
0.27340000 1.00000000
1 0 0 1 1
0.10090000 1.00000000
1 1 1 4 1
2953.60000000 0.01221000
712.61000000 0.08587000
236.71000000 0.29493000
92.63100000 0.47849000
1 1 1 1 1
39.73200000 1.00000000
1 1 1 1 1
17.27300000 1.00000000
1 1 1 1 1
7.95700000 1.00000000
1 1 1 1 1
3.15290000 1.00000000
1 1 1 1 1
1.33280000 1.00000000
1 1 1 1 1
0.49470000 1.00000000
1 1 1 1 1
0.21600000 1.00000000
1 1 1 1 1
0.08293000 1.00000000
1 2 2 3 1
261.95000000 0.03144000
76.73400000 0.19028000
27.55100000 0.47247000
1 2 2 1 1
10.60600000 1.00000000
1 2 2 1 1
3.42170000 1.00000000
1 2 2 1 1
1.13700000 1.00000000
1 2 2 1 1
0.30200000 1.00000000
# BASIS="6-311++G**"
#Elements References
#-------- ----------
#H, Li - Ne: R. Krishnan, J.S. Binkley, R. Seeger and J.A. Pople,
# J. Chem. Phys. 72, 650 (1980)
#Na - Ar: A.D. McLean and G.S. Chandler J. Chem. Phys. 72, 5639, (1980).
#K - Ca: J-P. Blaudeau, M. P. McGrath, L.A. Curtiss and L. Radom,
# J. Chem. Phys. 107, 5016 (1997).
#Ga - Kr: L. A. Curtiss, M. P. McGrath, J-P. Blandeau, N. E. Davis,
# R. C. Binning, Jr. L. Radom, J. Chem. Phys. 103, 6104 (1995).
#I : M.N. Glukhovstev, A. pross, M.P. McGrath, L. Radom, J. Chem. Phys.
# 103, 1878 (1995)
#Elements References
#-------- ----------
#H - Ar: R. Krishnan, J.S. Binkley, R. Seeger, J.A. Pople, J. Chem. Phys. 72,
# 650 (1980)
#Elements Reference
#-------- ----------
#H, Li-Cl: T. Clark, J. Chandrasekhar, P.V.R. Schleyer, J. Comp. Chem. 4, 294
# (1983).
#
# HYDROGEN (5s) -> [3s]
# HYDROGEN (1p)
# HYDROGEN (Diffuse s)
H 6-311++Gxx 6-311++G**
5
1 0 0 3 1
33.86500000 0.02549380
5.09479000 0.19037300
1.15879000 0.85216100
1 0 0 1 1
0.32584000 1.00000000
1 0 0 1 1
0.10274100 1.00000000
1 1 1 1 1
0.75000000 1.00000000
1 0 0 1 1
0.03600000 1.00000000
# HELIUM (5s) -> [3s]
# HELIUM (1p)
HE 6-311++Gxx 6-311++G**
4
1 0 0 3 1
98.12430000 0.02874520
14.76890000 0.20806100
3.31883000 0.83763500
1 0 0 1 1
0.87404700 1.00000000
1 0 0 1 1
0.24456400 1.00000000
1 1 1 1 1
0.75000000 1.00000000
# LITHIUM (11s,5p) -> [4s,3p]
# LITHIUM (1d)
# LITHIUM (Diffuse sp)
LI 6-311++Gxx 6-311++G**
6
1 0 0 6 1
900.46000000 0.00228704
134.43300000 0.01763500
30.43650000 0.08734340
8.62639000 0.28097700
2.48332000 0.65874100
0.30317900 0.11871200
1 0 1 3 1 1
4.86890000 0.09332930 0.03276610
0.85692400 0.94304500 0.15979200
0.24322700 -0.00279827 0.88566700
1 0 1 1 1 1
0.06350700 1.00000000 1.00000000
1 0 1 1 1 1
0.02436830 1.00000000 1.00000000
1 2 2 1 1
0.20000000 1.00000000
1 0 1 1 1 1
0.00740000 1.00000000 1.00000000
# BERYLLIUM (11s,5p) -> [4s,3p]
# BERYLLIUM (1d)
# BERYLLIUM (Diffuse sp)
BE 6-311++Gxx 6-311++G**
6
1 0 0 6 1
1682.80000000 0.00228574
251.71500000 0.01759380
57.41160000 0.08633150
16.51710000 0.28183500
4.85364000 0.64059400
0.62686300 0.14446700
1 0 1 3 1 1
8.30938000 0.10862100 0.03613440
1.74075000 0.92730100 0.21695800
0.48581600 -0.00297169 0.84183900
1 0 1 1 1 1
0.16361300 1.00000000 1.00000000
1 0 1 1 1 1
0.05672850 1.00000000 1.00000000
1 2 2 1 1
0.25500000 1.00000000
1 0 1 1 1 1
0.02070000 1.00000000 1.00000000
# BORON (11s,5p) -> [4s,3p]
# BORON (1d)
# BORON (Diffuse sp)
B 6-311++Gxx 6-311++G**
6
1 0 0 6 1
2858.89000000 0.00215375
428.14000000 0.01658230
97.52820000 0.08218700
27.96930000 0.27661800
8.21577000 0.62931600
1.11278000 0.17377000
1 0 1 3 1 1
13.24150000 0.11744300 0.04181000
3.00166000 0.91800200 0.23657500
0.91285600 -0.00265105 0.81621400
1 0 1 1 1 1
0.31545400 1.00000000 1.00000000
1 0 1 1 1 1
0.09885630 1.00000000 1.00000000
1 2 2 1 1
0.40100000 1.00000000
1 0 1 1 1 1
0.03150000 1.00000000 1.00000000
# CARBON (11s,5p) -> [4s,3p]
# CARBON (1d)
# CARBON (Diffuse sp)
C 6-311++Gxx 6-311++G**
6
1 0 0 6 1
4563.24000000 0.00196665
682.02400000 0.01523060
154.97300000 0.07612690
44.45530000 0.26080100
13.02900000 0.61646200
1.82773000 0.22100600
1 0 1 3 1 1
20.96420000 0.11466000 0.04024870
4.80331000 0.91999900 0.23759400
1.45933000 -0.00303068 0.81585400
1 0 1 1 1 1
0.48345600 1.00000000 1.00000000
1 0 1 1 1 1
0.14558500 1.00000000 1.00000000
1 2 2 1 1
0.62600000 1.00000000
1 0 1 1 1 1
0.04380000 1.00000000 1.00000000
# NITROGEN (11s,5p) -> [4s,3p]
# NITROGEN (1d)
# NITROGEN (Diffuse sp)
N 6-311++Gxx 6-311++G**
6
1 0 0 6 1
6293.48000000 0.00196979
949.04400000 0.01496130
218.77600000 0.07350060
63.69160000 0.24893700
18.82820000 0.60246000
2.72023000 0.25620200
1 0 1 3 1 1
30.63310000 0.11190600 0.03831190
7.02614000 0.92166600 0.23740300
2.11205000 -0.00256919 0.81759200
1 0 1 1 1 1
0.68400900 1.00000000 1.00000000
1 0 1 1 1 1
0.20087800 1.00000000 1.00000000
1 2 2 1 1
0.91300000 1.00000000
1 0 1 1 1 1
0.06390000 1.00000000 1.00000000
# OXYGEN (11s,5p) -> [4s,3p]
# OXYGEN (1d)
# OXYGEN (Diffuse sp)
O 6-311++Gxx 6-311++G**
6
1 0 0 6 1
8588.50000000 0.00189515
1297.23000000 0.01438590
299.29600000 0.07073200
87.37710000 0.24000100
25.67890000 0.59479700
3.74004000 0.28080200
1 0 1 3 1 1
42.11750000 0.11388900 0.03651140
9.62837000 0.92081100 0.23715300
2.85332000 -0.00327447 0.81970200
1 0 1 1 1 1
0.90566100 1.00000000 1.00000000
1 0 1 1 1 1
0.25561100 1.00000000 1.00000000
1 2 2 1 1
1.29200000 1.00000000
1 0 1 1 1 1
0.08450000 1.00000000 1.00000000
# FLUORINE (11s,5p) -> [4s,3p]
# FLUORINE (1d)
# FLUORINE (Diffuse sp)
F 6-311++Gxx 6-311++G**
6
1 0 0 6 1
11427.10000000 0.00180093
1722.35000000 0.01374190
395.74600000 0.06813340
115.13900000 0.23332500
33.60260000 0.58908600
4.91901000 0.29950500
1 0 1 3 1 1
55.44410000 0.11453600 0.03546090
12.63230000 0.92051200 0.23745100
3.71756000 -0.00337804 0.82045800
1 0 1 1 1 1
1.16545000 1.00000000 1.00000000
1 0 1 1 1 1
0.32189200 1.00000000 1.00000000
1 2 2 1 1
1.75000000 1.00000000
1 0 1 1 1 1
0.10760000 1.00000000 1.00000000
# NEON (11s,5p) -> [4s,3p]
# NEON (1d)
NE 6-311++Gxx 6-311++G**
5
1 0 0 6 1
13995.70000000 0.00183276
2117.10000000 0.01388270
490.42500000 0.06806870
143.83300000 0.23132800
41.92650000 0.58589000
6.15684000 0.30588300
1 0 1 3 1 1
69.12110000 0.11914900 0.03565740
15.83500000 0.91737500 0.23947700
4.67326000 -0.00405839 0.81846100
1 0 1 1 1 1
1.45756000 1.00000000 1.00000000
1 0 1 1 1 1
0.39705700 1.00000000 1.00000000
1 2 2 1 1
2.30400000 1.00000000
# BASIS="6-311++G(2d,2p)"
#Elements References
#-------- ----------
#H, Li - Ne: R. Krishnan, J.S. Binkley, R. Seeger and J.A. Pople,
# J. Chem. Phys. 72, 650 (1980)
#Na - Ar: A.D. McLean and G.S. Chandler J. Chem. Phys. 72, 5639, (1980).
#K - Ca: J-P. Blaudeau, M. P. McGrath, L.A. Curtiss and L. Radom,
# J. Chem. Phys. 107, 5016 (1997).
#Ga - Kr: L. A. Curtiss, M. P. McGrath, J-P. Blandeau, N. E. Davis,
# R. C. Binning, Jr. L. Radom, J. Chem. Phys. 103, 6104 (1995).
#I : M.N. Glukhovstev, A. pross, M.P. McGrath, L. Radom, J. Chem. Phys.
# 103, 1878 (1995)
#Elements References
#-------- ----------
#H-Ne: M.J. Frisch, J.A. Pople and J.S. Binkley, J. Chem. Phys. 80, 3265 (1984)
#Elements Reference
#-------- ----------
#H, Li-Cl: T. Clark, J. Chandrasekhar, P.V.R. Schleyer, J. Comp. Chem. 4, 294
# (1983).
#
# HYDROGEN (5s) -> [3s]
# HYDROGEN (2p)
# HYDROGEN (Diffuse s)
H 6-311++G2d2p 6-311++G(2d,2p)
6
1 0 0 3 1
33.86500000 0.02549380
5.09479000 0.19037300
1.15879000 0.85216100
1 0 0 1 1
0.32584000 1.00000000
1 0 0 1 1
0.10274100 1.00000000
1 1 1 1 1
1.50000000 1.00000000
1 1 1 1 1
0.37500000 1.00000000
1 0 0 1 1
0.03600000 1.00000000
# HELIUM (5s) -> [3s]
# HELIUM (2p)
HE 6-311++G2d2p 6-311++G(2d,2p)
5
1 0 0 3 1
98.12430000 0.02874520
14.76890000 0.20806100
3.31883000 0.83763500
1 0 0 1 1
0.87404700 1.00000000
1 0 0 1 1
0.24456400 1.00000000
1 1 1 1 1
1.50000000 1.00000000
1 1 1 1 1
0.37500000 1.00000000
# LITHIUM (11s,5p) -> [4s,3p]
# LITHIUM (2d)
# LITHIUM (Diffuse sp)
LI 6-311++G2d2p 6-311++G(2d,2p)
7
1 0 0 6 1
900.46000000 0.00228704
134.43300000 0.01763500
30.43650000 0.08734340
8.62639000 0.28097700
2.48332000 0.65874100
0.30317900 0.11871200
1 0 1 3 1 1
4.86890000 0.09332930 0.03276610
0.85692400 0.94304500 0.15979200
0.24322700 -0.00279827 0.88566700
1 0 1 1 1 1
0.06350700 1.00000000 1.00000000
1 0 1 1 1 1
0.02436830 1.00000000 1.00000000
1 2 2 1 1
0.40000000 1.00000000
1 2 2 1 1
0.10000000 1.00000000
1 0 1 1 1 1
0.00740000 1.00000000 1.00000000
# BERYLLIUM (11s,5p) -> [4s,3p]
# BERYLLIUM (2d)
# BERYLLIUM (Diffuse sp)
BE 6-311++G2d2p 6-311++G(2d,2p)
7
1 0 0 6 1
1682.80000000 0.00228574
251.71500000 0.01759380
57.41160000 0.08633150
16.51710000 0.28183500
4.85364000 0.64059400
0.62686300 0.14446700
1 0 1 3 1 1
8.30938000 0.10862100 0.03613440
1.74075000 0.92730100 0.21695800
0.48581600 -0.00297169 0.84183900
1 0 1 1 1 1
0.16361300 1.00000000 1.00000000
1 0 1 1 1 1
0.05672850 1.00000000 1.00000000
1 2 2 1 1
0.51000000 1.00000000
1 2 2 1 1
0.12750000 1.00000000
1 0 1 1 1 1
0.02070000 1.00000000 1.00000000
# BORON (11s,5p) -> [4s,3p]
# BORON (2d)
# BORON (Diffuse sp)
B 6-311++G2d2p 6-311++G(2d,2p)
7
1 0 0 6 1
2858.89000000 0.00215375
428.14000000 0.01658230
97.52820000 0.08218700
27.96930000 0.27661800
8.21577000 0.62931600
1.11278000 0.17377000
1 0 1 3 1 1
13.24150000 0.11744300 0.04181000
3.00166000 0.91800200 0.23657500
0.91285600 -0.00265105 0.81621400
1 0 1 1 1 1
0.31545400 1.00000000 1.00000000
1 0 1 1 1 1
0.09885630 1.00000000 1.00000000
1 2 2 1 1
0.80200000 1.00000000
1 2 2 1 1
0.20050000 1.00000000
1 0 1 1 1 1
0.03150000 1.00000000 1.00000000
# CARBON (11s,5p) -> [4s,3p]
# CARBON (2d)
# CARBON (Diffuse sp)
C 6-311++G2d2p 6-311++G(2d,2p)
7
1 0 0 6 1
4563.24000000 0.00196665
682.02400000 0.01523060
154.97300000 0.07612690
44.45530000 0.26080100
13.02900000 0.61646200
1.82773000 0.22100600
1 0 1 3 1 1
20.96420000 0.11466000 0.04024870
4.80331000 0.91999900 0.23759400
1.45933000 -0.00303068 0.81585400
1 0 1 1 1 1
0.48345600 1.00000000 1.00000000
1 0 1 1 1 1
0.14558500 1.00000000 1.00000000
1 2 2 1 1
1.25200000 1.00000000
1 2 2 1 1
0.31300000 1.00000000
1 0 1 1 1 1
0.04380000 1.00000000 1.00000000
# NITROGEN (11s,5p) -> [4s,3p]
# NITROGEN (2d)
# NITROGEN (Diffuse sp)
N 6-311++G2d2p 6-311++G(2d,2p)
7
1 0 0 6 1
6293.48000000 0.00196979
949.04400000 0.01496130
218.77600000 0.07350060
63.69160000 0.24893700
18.82820000 0.60246000
2.72023000 0.25620200
1 0 1 3 1 1
30.63310000 0.11190600 0.03831190
7.02614000 0.92166600 0.23740300
2.11205000 -0.00256919 0.81759200
1 0 1 1 1 1
0.68400900 1.00000000 1.00000000
1 0 1 1 1 1
0.20087800 1.00000000 1.00000000
1 2 2 1 1
1.82600000 1.00000000
1 2 2 1 1
0.45650000 1.00000000
1 0 1 1 1 1
0.06390000 1.00000000 1.00000000
# OXYGEN (11s,5p) -> [4s,3p]
# OXYGEN (2d)
# OXYGEN (Diffuse sp)
O 6-311++G2d2p 6-311++G(2d,2p)
7
1 0 0 6 1
8588.50000000 0.00189515
1297.23000000 0.01438590
299.29600000 0.07073200
87.37710000 0.24000100
25.67890000 0.59479700
3.74004000 0.28080200
1 0 1 3 1 1
42.11750000 0.11388900 0.03651140
9.62837000 0.92081100 0.23715300
2.85332000 -0.00327447 0.81970200
1 0 1 1 1 1
0.90566100 1.00000000 1.00000000
1 0 1 1 1 1
0.25561100 1.00000000 1.00000000
1 2 2 1 1
2.58400000 1.00000000
1 2 2 1 1
0.64600000 1.00000000
1 0 1 1 1 1
0.08450000 1.00000000 1.00000000
# FLUORINE (11s,5p) -> [4s,3p]
# FLUORINE (2d)
# FLUORINE (Diffuse sp)
F 6-311++G2d2p 6-311++G(2d,2p)
7
1 0 0 6 1
11427.10000000 0.00180093
1722.35000000 0.01374190
395.74600000 0.06813340
115.13900000 0.23332500
33.60260000 0.58908600
4.91901000 0.29950500
1 0 1 3 1 1
55.44410000 0.11453600 0.03546090
12.63230000 0.92051200 0.23745100
3.71756000 -0.00337804 0.82045800
1 0 1 1 1 1
1.16545000 1.00000000 1.00000000
1 0 1 1 1 1
0.32189200 1.00000000 1.00000000
1 2 2 1 1
2.39600000 1.00000000
1 2 2 1 1
0.87500000 1.00000000
1 0 1 1 1 1
0.10760000 1.00000000 1.00000000
# NEON (11s,5p) -> [4s,3p]
# NEON (2d)
# NEON (Diffuse sp)
NE 6-311++G2d2p 6-311++G(2d,2p)
7
1 0 0 6 1
13995.70000000 0.00183276
2117.10000000 0.01388270
490.42500000 0.06806870
143.83300000 0.23132800
41.92650000 0.58589000
6.15684000 0.30588300
1 0 1 3 1 1
69.12110000 0.11914900 0.03565740
15.83500000 0.91737500 0.23947700
4.67326000 -0.00405839 0.81846100
1 0 1 1 1 1
1.45756000 1.00000000 1.00000000
1 0 1 1 1 1
0.39705700 1.00000000 1.00000000
1 2 2 1 1
4.60800000 1.00000000
1 2 2 1 1
1.15200000 1.00000000
1 0 1 1 1 1
0.13000000 1.00000000 1.00000000
# SODIUM (12s,9p) -> [6s,5p]
# SODIUM (1d)
# SODIUM (Diffuse sp)
NA 6-311++G2d2p 6-311++G(2d,2p)
13
1 0 0 8 2
36166.40000000 0.00103200 0.00000000
5372.58000000 0.00807100 0.00000000
1213.21000000 0.04212900 0.00000000
339.62300000 0.16978900 0.00000000
109.55300000 0.51462100 0.00000000
38.77730000 0.37981700 0.37476200
14.57590000 0.00000000 0.57576900
5.26993000 0.00000000 0.11293300
1 0 0 1 1
1.82777000 1.00000000
1 0 0 1 1
0.61994800 1.00000000
1 0 0 1 1
0.05724000 1.00000000
1 0 0 1 1
0.02404800 1.00000000
1 1 1 4 1
144.64500000 0.01148500
33.90740000 0.08238300
10.62850000 0.31965800
3.82389000 0.70129500
1 1 1 2 1
1.44429000 0.63850600
0.55262100 0.42536500
1 1 1 1 1
0.18872000 1.00000000
1 1 1 1 1
0.04650100 1.00000000
1 1 1 1 1
0.01628500 1.00000000
1 2 2 1 1
0.35000000 1.00000000
1 2 2 1 1
0.08750000 1.00000000
1 0 1 1 1 1
0.00760000 1.00000000 1.00000000
# MAGNESIUM (12s,9p) -> [6s,5p]
# MAGNESIUM (1d)
# MAGNESIUM (Diffuse sp)
MG 6-311++G2d2p 6-311++G(2d,2p)
13
1 0 0 8 2
43866.50000000 0.00091800 0.00000000
6605.37000000 0.00704700 0.00000000
1513.26000000 0.03594100 0.00000000
432.31700000 0.14146100 0.00000000
142.14900000 0.42676400 0.00000000
51.39830000 0.49797500 0.25135500
19.91960000 0.00000000 0.61867100
8.02474000 0.00000000 0.18841700
1 0 0 1 1
2.50817000 1.00000000
1 0 0 1 1
0.87153100 1.00000000
1 0 0 1 1
0.10818800 1.00000000
1 0 0 1 1
0.04013000 1.00000000
1 1 1 4 1
193.85400000 0.01018800
45.44200000 0.07536000
14.18640000 0.30741900
5.05751000 0.71757500
1 1 1 2 1
1.88861000 0.66733900
0.72265200 0.39464900
1 1 1 1 1
0.23641700 1.00000000
1 1 1 1 1
0.09335800 1.00000000
1 1 1 1 1
0.03480900 1.00000000
1 2 2 1 1
0.35000000 1.00000000
1 2 2 1 1
0.08750000 1.00000000
1 0 1 1 1 1
0.01460000 1.00000000 1.00000000
# ALUMINUM (12s,9p) -> [6s,5p]
# ALUMINUM (1d)
# ALUMINUM (Diffuse sp)
AL 6-311++G2d2p 6-311++G(2d,2p)
13
1 0 0 8 2
54866.48900000 0.00083900 0.00000000
8211.76650000 0.00652700 0.00000000
1866.17610000 0.03366600 0.00000000
531.12934000 0.13290200 0.00000000
175.11797000 0.40126600 0.00000000
64.00550000 0.53133800 0.20230500
25.29250700 0.00000000 0.62479000
10.53491000 0.00000000 0.22743900
1 0 0 1 1
3.20671100 1.00000000
1 0 0 1 1
1.15255500 1.00000000
1 0 0 1 1
0.17667800 1.00000000
1 0 0 1 1
0.06523700 1.00000000
1 1 1 4 1
259.28362000 0.00944800
61.07687000 0.07097400
19.30323700 0.29563600
7.01088200 0.72821900
1 1 1 2 1
2.67386500 0.64446700
1.03659600 0.41741300
1 1 1 1 1
0.31681900 1.00000000
1 1 1 1 1
0.11425700 1.00000000
1 1 1 1 1
0.04139700 1.00000000
1 2 2 1 1
0.65000000 1.00000000
1 2 2 1 1
0.16250000 1.00000000
1 0 1 1 1 1
0.03180000 1.00000000 1.00000000
# SILICON (12s,9p) -> [6s,5p]
# SILICON (1d)
# SILICON (Diffuse sp)
SI 6-311++G2d2p 6-311++G(2d,2p)
13
1 0 0 8 2
69379.23000000 0.00075700 0.00000000
10354.94000000 0.00593200 0.00000000
2333.87960000 0.03108800 0.00000000
657.14295000 0.12496700 0.00000000
214.30113000 0.38689700 0.00000000
77.62916800 0.55488800 0.17788100
30.63080700 0.00000000 0.62776500
12.80129500 0.00000000 0.24762300
1 0 0 1 1
3.92686600 1.00000000
1 0 0 1 1
1.45234300 1.00000000
1 0 0 1 1
0.25623400 1.00000000
1 0 0 1 1
0.09427900 1.00000000
1 1 1 4 1
335.48319000 0.00886600
78.90036600 0.06829900
24.98815000 0.29095800
9.21971100 0.73211700
1 1 1 2 1
3.62114000 0.61987900
1.45131000 0.43914800
1 1 1 1 1
0.50497700 1.00000000
1 1 1 1 1
0.18631700 1.00000000
1 1 1 1 1
0.06543200 1.00000000
1 2 2 1 1
0.90000000 1.00000000
1 2 2 1 1
0.22500000 1.00000000
1 0 1 1 1 1
0.03310000 1.00000000 1.00000000
# PHOSPHORUS (12s,9p) -> [6s,5p]
# PHOSPHORUS (1d)
# PHOSPHORUS (Diffuse sp)
P 6-311++G2d2p 6-311++G(2d,2p)
13
1 0 0 8 2
77492.40000000 0.00078100 0.00000000
11605.80000000 0.00606800 0.00000000
2645.96000000 0.03116000 0.00000000
754.97600000 0.12343100 0.00000000
248.75500000 0.37820900 0.00000000
91.15650000 0.56326200 0.16025500
36.22570000 0.00000000 0.62764700
15.21130000 0.00000000 0.26384900
1 0 0 1 1
4.79417000 1.00000000
1 0 0 1 1
1.80793000 1.00000000
1 0 0 1 1
0.35681600 1.00000000
1 0 0 1 1
0.11478300 1.00000000
1 1 1 4 1
384.84300000 0.00920600
90.55210000 0.06987400
29.13390000 0.29247000
10.88620000 0.72810300
1 1 1 2 1
4.35259000 0.62834900
1.77706000 0.42804400
1 1 1 1 1
0.69700500 1.00000000
1 1 1 1 1
0.25353200 1.00000000
1 1 1 1 1
0.06849300 1.00000000
1 2 2 1 1
1.10000000 1.00000000
1 2 2 1 1
0.27500000 1.00000000
1 0 1 1 1 1
0.03480000 1.00000000 1.00000000
# SULFUR (12s,9p) -> [6s,5p]
# SULFUR (1d)
# SULFUR (Diffuse sp)
S 6-311++G2d2p 6-311++G(2d,2p)
13
1 0 0 8 2
93413.40000000 0.00074300 0.00000000
13961.70000000 0.00579300 0.00000000
3169.91000000 0.02995400 0.00000000
902.45600000 0.11902800 0.00000000
297.15800000 0.36843200 0.00000000
108.70200000 0.57729900 0.14318600
43.15530000 0.00000000 0.62446500
18.10790000 0.00000000 0.28336600
1 0 0 1 1
5.56009000 1.00000000
1 0 0 1 1
2.13183000 1.00000000
1 0 0 1 1
0.42040300 1.00000000
1 0 0 1 1
0.13604500 1.00000000
1 1 1 4 1
495.04000000 0.00830900
117.22100000 0.06402400
37.77490000 0.27761400
14.05840000 0.74507600
1 1 1 2 1
5.56574000 0.61371200
2.26297000 0.44381800
1 1 1 1 1
0.80799400 1.00000000
1 1 1 1 1
0.27746000 1.00000000
1 1 1 1 1
0.07714100 1.00000000
1 2 2 1 1
1.30000000 1.00000000
1 2 2 1 1
0.32500000 1.00000000
1 0 1 1 1 1
0.04050000 1.00000000 1.00000000
# CHLORINE (12s,9p) -> [6s,5p]
# CHLORINE (1d)
# CHLORINE (Diffuse sp)
CL 6-311++G2d2p 6-311++G(2d,2p)
12
1 0 0 8 2
105819.00000000 0.00073800 0.00000000
15872.00000000 0.00571800 0.00000000
3619.65000000 0.02949500 0.00000000
1030.80000000 0.11728600 0.00000000
339.90800000 0.36294900 0.00000000
124.53800000 0.58414900 0.13417700
49.51350000 0.00000000 0.62425000
20.80560000 0.00000000 0.29175600
1 0 0 1 1
6.58346000 1.00000000
1 0 0 1 1
2.56468000 1.00000000
1 0 0 1 1
0.55976300 1.00000000
1 0 0 1 1
0.18327300 1.00000000
1 1 1 6 2
589.77600000 0.00239100 0.00000000
139.84900000 0.01850400 0.00000000
45.14130000 0.08137700 0.00000000
16.87330000 0.22155200 0.00000000
6.74110000 0.77256900 -1.57224400
2.77152000 0.00000000 0.99238900
1 1 1 1 1
1.02387000 1.00000000
1 1 1 1 1
0.38136800 1.00000000
1 1 1 1 1
0.10943700 1.00000000
1 2 2 1 1
1.50000000 1.00000000
1 2 2 1 1
0.37500000 1.00000000
1 0 1 1 1 1
0.04830000 1.00000000 1.00000000
# ARGON (12s,9p) -> [6s,5p]
# ARGON (1d)
# ARGON (Diffuse sp)
AR 6-311++G2d2p 6-311++G(2d,2p)
12
1 0 0 8 2
118022.38000000 0.00074700 0.00000000
17683.54100000 0.00579000 0.00000000
4027.76570000 0.02991900 0.00000000
1145.39770000 0.11920600 0.00000000
377.16375000 0.36902800 0.00000000
138.15969000 0.57645900 0.14392700
54.98911700 0.00000000 0.62293800
23.17066700 0.00000000 0.28396400
1 0 0 1 1
7.37786000 1.00000000
1 0 0 1 1
2.92368800 1.00000000
1 0 0 1 1
0.65040500 1.00000000
1 0 0 1 1
0.23282500 1.00000000
1 1 1 6 2
663.06201000 0.00308200 0.00000000
157.09281000 0.02416500 0.00000000
50.23110000 0.10822300 0.00000000
18.63534500 0.29419200 0.00000000
7.44653700 0.68786200 -0.12144820
3.09569800 0.00000000 0.16323700
1 1 1 1 1
1.10646300 1.00000000
1 1 1 1 1
0.41560100 1.00000000
1 1 1 1 1
0.14544900 1.00000000
1 2 2 1 1
1.70000000 1.00000000
1 2 2 1 1
0.42500000 1.00000000
1 0 1 1 1 1
0.06000000 1.00000000 1.00000000
# POTASSIUM (14s,11p,3d) -> [8s,7p,1d]
# POTASSIUM (1d)
# POTASSIUM (Diffuse sp)
K 6-311++G2d2p 6-311++G(2d,2p)
19
1 0 0 6 1
182594.00000000 0.00022775
27369.00000000 0.00176640
6229.17000000 0.00919497
1764.58000000 0.03745510
577.05100000 0.12204500
210.24900000 0.29899000
1 0 0 2 1
82.61780000 0.40514700
33.23320000 0.29253200
1 0 0 1 1
8.10649000 1.00000000
1 0 0 1 1
3.33403000 1.00000000
1 0 0 1 1
0.84554400 1.00000000
1 0 0 1 1
0.32821600 1.00000000
1 0 0 1 1
0.03640350 1.00000000
1 0 0 1 1
0.01764630 1.00000000
1 1 1 3 1
891.05400000 0.00218429
211.01600000 0.01758910
67.67140000 0.08177750
1 1 1 3 1
25.27150000 0.24565600
10.13900000 0.43398400
4.20186000 0.36237700
1 1 1 1 1
1.62507000 1.00000000
1 1 1 1 1
0.64377000 1.00000000
1 1 1 1 1
0.24613000 1.00000000
1 1 1 1 1
0.04544000 1.00000000
1 1 1 1 1
0.01616000 1.00000000
1 2 2 3 1
13.37000000 0.03160160
3.42100000 0.15687900
1.06300000 0.39058200
1 2 2 1 1
0.45800000 1.00000000
1 2 2 1 1
0.11450000 1.00000000
1 0 1 1 1 1
0.00470000 1.00000000 1.00000000
# CALCIUM (14s,11p,3d) -> [8s,7p,1d]
# CALCIUM (1d)
# CALCIUM (Diffuse sp)
CA 6-311++G2d2p 6-311++G(2d,2p)
19
1 0 0 6 1
202699.00000000 0.00022296
30382.50000000 0.00172932
6915.08000000 0.00900226
1959.02000000 0.03666990
640.93600000 0.11941000
233.97700000 0.29182500
1 0 0 2 1
92.28920000 0.40441500
37.25450000 0.29631300
1 0 0 1 1
9.13198000 1.00000000
1 0 0 1 1
3.81779000 1.00000000
1 0 0 1 1
1.04935000 1.00000000
1 0 0 1 1
0.42866000 1.00000000
1 0 0 1 1
0.06282260 1.00000000
1 0 0 1 1
0.02601620 1.00000000
1 1 1 3 1
1019.76000000 0.00205986
241.59600000 0.01665010
77.63700000 0.07776460
1 1 1 3 1
29.11540000 0.24180600
11.76260000 0.43257800
4.92289000 0.36732500
1 1 1 1 1
1.90645000 1.00000000
1 1 1 1 1
0.73690000 1.00000000
1 1 1 1 1
0.27642000 1.00000000
1 1 1 1 1
0.06027000 1.00000000
1 1 1 1 1
0.01791000 1.00000000
1 2 2 3 1
15.08000000 0.03689470
3.92600000 0.17782000
1.23300000 0.42551300
1 2 2 1 1
0.52000000 1.00000000
1 2 2 1 1
0.13000000 1.00000000
1 0 1 1 1 1
0.00710000 1.00000000 1.00000000
# BASIS="6-311G(2df,2pd)"
#Elements References
#-------- ----------
#H, Li - Ne: R. Krishnan, J.S. Binkley, R. Seeger and J.A. Pople,
# J. Chem. Phys. 72, 650 (1980)
#Na - Ar: A.D. McLean and G.S. Chandler J. Chem. Phys. 72, 5639, (1980).
#K - Ca: J-P. Blaudeau, M. P. McGrath, L.A. Curtiss and L. Radom,
# J. Chem. Phys. 107, 5016 (1997).
#Ga - Kr: L. A. Curtiss, M. P. McGrath, J-P. Blandeau, N. E. Davis,
# R. C. Binning, Jr. L. Radom, J. Chem. Phys. 103, 6104 (1995).
#I : M.N. Glukhovstev, A. pross, M.P. McGrath, L. Radom, J. Chem. Phys.
# 103, 1878 (1995)
#Elements References
#-------- ----------
#H-Ne: M.J. Frisch, J.A. Pople and J.S. Binkley, J. Chem. Phys. 80, 3265 (1984)
#
# HYDROGEN (5s) -> [3s]
# HYDROGEN (2p,1d)
H 6-311G2df2dp 6-311G(2df,2pd)
6
1 0 0 3 1
33.86500000 0.02549380
5.09479000 0.19037300
1.15879000 0.85216100
1 0 0 1 1
0.32584000 1.00000000
1 0 0 1 1
0.10274100 1.00000000
1 1 1 1 1
1.50000000 1.00000000
1 1 1 1 1
0.37500000 1.00000000
1 2 2 1 1
1.00000000 1.00000000
# HELIUM (5s) -> [3s]
# HELIUM (2p,1d)
HE 6-311G2df2dp 6-311G(2df,2pd)
6
1 0 0 3 1
98.12430000 0.02874520
14.76890000 0.20806100
3.31883000 0.83763500
1 0 0 1 1
0.87404700 1.00000000
1 0 0 1 1
0.24456400 1.00000000
1 1 1 1 1
1.50000000 1.00000000
1 1 1 1 1
0.37500000 1.00000000
1 2 2 1 1
2.00000000 1.00000000
# LITHIUM (11s,5p) -> [4s,3p]
# LITHIUM (2d,1f)
LI 6-311G2df2dp 6-311G(2df,2pd)
7
1 0 0 6 1
900.46000000 0.00228704
134.43300000 0.01763500
30.43650000 0.08734340
8.62639000 0.28097700
2.48332000 0.65874100
0.30317900 0.11871200
1 0 1 3 1 1
4.86890000 0.09332930 0.03276610
0.85692400 0.94304500 0.15979200
0.24322700 -0.00279827 0.88566700
1 0 1 1 1 1
0.06350700 1.00000000 1.00000000
1 0 1 1 1 1
0.02436830 1.00000000 1.00000000
1 2 2 1 1
0.40000000 1.00000000
1 2 2 1 1
0.10000000 1.00000000
1 3 3 1 1
0.15000000 1.00000000
# BERYLLIUM (11s,5p) -> [4s,3p]
# BERYLLIUM (2d,1f)
BE 6-311G2df2dp 6-311G(2df,2pd)
7
1 0 0 6 1
1682.80000000 0.00228574
251.71500000 0.01759380
57.41160000 0.08633150
16.51710000 0.28183500
4.85364000 0.64059400
0.62686300 0.14446700
1 0 1 3 1 1
8.30938000 0.10862100 0.03613440
1.74075000 0.92730100 0.21695800
0.48581600 -0.00297169 0.84183900
1 0 1 1 1 1
0.16361300 1.00000000 1.00000000
1 0 1 1 1 1
0.05672850 1.00000000 1.00000000
1 2 2 1 1
0.51000000 1.00000000
1 2 2 1 1
0.12750000 1.00000000
1 3 3 1 1
0.26000000 1.00000000
# BORON (11s,5p) -> [4s,3p]
# BORON (2d,1f)
B 6-311G2df2dp 6-311G(2df,2pd)
7
1 0 0 6 1
2858.89000000 0.00215375
428.14000000 0.01658230
97.52820000 0.08218700
27.96930000 0.27661800
8.21577000 0.62931600
1.11278000 0.17377000
1 0 1 3 1 1
13.24150000 0.11744300 0.04181000
3.00166000 0.91800200 0.23657500
0.91285600 -0.00265105 0.81621400
1 0 1 1 1 1
0.31545400 1.00000000 1.00000000
1 0 1 1 1 1
0.09885630 1.00000000 1.00000000
1 2 2 1 1
0.80200000 1.00000000
1 2 2 1 1
0.20050000 1.00000000
1 3 3 1 1
0.50000000 1.00000000
# CARBON (11s,5p) -> [4s,3p]
# CARBON (2d,1f)
C 6-311G2df2dp 6-311G(2df,2pd)
7
1 0 0 6 1
4563.24000000 0.00196665
682.02400000 0.01523060
154.97300000 0.07612690
44.45530000 0.26080100
13.02900000 0.61646200
1.82773000 0.22100600
1 0 1 3 1 1
20.96420000 0.11466000 0.04024870
4.80331000 0.91999900 0.23759400
1.45933000 -0.00303068 0.81585400
1 0 1 1 1 1
0.48345600 1.00000000 1.00000000
1 0 1 1 1 1
0.14558500 1.00000000 1.00000000
1 2 2 1 1
1.25200000 1.00000000
1 2 2 1 1
0.31300000 1.00000000
1 3 3 1 1
0.80000000 1.00000000
# NITROGEN (11s,5p) -> [4s,3p]
# NITROGEN (2d,1f)
N 6-311G2df2dp 6-311G(2df,2pd)
7
1 0 0 6 1
6293.48000000 0.00196979
949.04400000 0.01496130
218.77600000 0.07350060
63.69160000 0.24893700
18.82820000 0.60246000
2.72023000 0.25620200
1 0 1 3 1 1
30.63310000 0.11190600 0.03831190
7.02614000 0.92166600 0.23740300
2.11205000 -0.00256919 0.81759200
1 0 1 1 1 1
0.68400900 1.00000000 1.00000000
1 0 1 1 1 1
0.20087800 1.00000000 1.00000000
1 2 2 1 1
1.82600000 1.00000000
1 2 2 1 1
0.45650000 1.00000000
1 3 3 1 1
1.00000000 1.00000000
# OXYGEN (11s,5p) -> [4s,3p]
# OXYGEN (2d,1f)
O 6-311G2df2dp 6-311G(2df,2pd)
7
1 0 0 6 1
8588.50000000 0.00189515
1297.23000000 0.01438590
299.29600000 0.07073200
87.37710000 0.24000100
25.67890000 0.59479700
3.74004000 0.28080200
1 0 1 3 1 1
42.11750000 0.11388900 0.03651140
9.62837000 0.92081100 0.23715300
2.85332000 -0.00327447 0.81970200
1 0 1 1 1 1
0.90566100 1.00000000 1.00000000
1 0 1 1 1 1
0.25561100 1.00000000 1.00000000
1 2 2 1 1
2.58400000 1.00000000
1 2 2 1 1
0.64600000 1.00000000
1 3 3 1 1
1.40000000 1.00000000
# FLUORINE (11s,5p) -> [4s,3p]
# FLUORINE (2d,1f)
F 6-311G2df2dp 6-311G(2df,2pd)
7
1 0 0 6 1
11427.10000000 0.00180093
1722.35000000 0.01374190
395.74600000 0.06813340
115.13900000 0.23332500
33.60260000 0.58908600
4.91901000 0.29950500
1 0 1 3 1 1
55.44410000 0.11453600 0.03546090
12.63230000 0.92051200 0.23745100
3.71756000 -0.00337804 0.82045800
1 0 1 1 1 1
1.16545000 1.00000000 1.00000000
1 0 1 1 1 1
0.32189200 1.00000000 1.00000000
1 2 2 1 1
2.39600000 1.00000000
1 2 2 1 1
0.87500000 1.00000000
1 3 3 1 1
1.85000000 1.00000000
# NEON (11s,5p) -> [4s,3p]
# NEON (2d,1f)
NE 6-311G2df2dp 6-311G(2df,2pd)
7
1 0 0 6 1
13995.70000000 0.00183276
2117.10000000 0.01388270
490.42500000 0.06806870
143.83300000 0.23132800
41.92650000 0.58589000
6.15684000 0.30588300
1 0 1 3 1 1
69.12110000 0.11914900 0.03565740
15.83500000 0.91737500 0.23947700
4.67326000 -0.00405839 0.81846100
1 0 1 1 1 1
1.45756000 1.00000000 1.00000000
1 0 1 1 1 1
0.39705700 1.00000000 1.00000000
1 2 2 1 1
4.60800000 1.00000000
1 2 2 1 1
1.15200000 1.00000000
1 3 3 1 1
2.50000000 1.00000000
# POTASSIUM (14s,11p,3d) -> [8s,7p,1d]
# POTASSIUM (1d)
K 6-311G2df2dp 6-311G(2df,2pd)
19
1 0 0 6 1
182594.00000000 0.00022775
27369.00000000 0.00176640
6229.17000000 0.00919497
1764.58000000 0.03745510
577.05100000 0.12204500
210.24900000 0.29899000
1 0 0 2 1
82.61780000 0.40514700
33.23320000 0.29253200
1 0 0 1 1
8.10649000 1.00000000
1 0 0 1 1
3.33403000 1.00000000
1 0 0 1 1
0.84554400 1.00000000
1 0 0 1 1
0.32821600 1.00000000
1 0 0 1 1
0.03640350 1.00000000
1 0 0 1 1
0.01764630 1.00000000
1 1 1 3 1
891.05400000 0.00218429
211.01600000 0.01758910
67.67140000 0.08177750
1 1 1 3 1
25.27150000 0.24565600
10.13900000 0.43398400
4.20186000 0.36237700
1 1 1 1 1
1.62507000 1.00000000
1 1 1 1 1
0.64377000 1.00000000
1 1 1 1 1
0.24613000 1.00000000
1 1 1 1 1
0.04544000 1.00000000
1 1 1 1 1
0.01616000 1.00000000
1 2 2 3 1
13.37000000 0.03160160
3.42100000 0.15687900
1.06300000 0.39058200
1 2 2 1 1
0.45800000 1.00000000
1 2 2 1 1
0.11450000 1.00000000
1 3 3 1 1
1.11000000 1.00000000
# CALCIUM (14s,11p,3d) -> [8s,7p,1d]
# CALCIUM (1d)
CA 6-311G2df2dp 6-311G(2df,2pd)
19
1 0 0 6 1
202699.00000000 0.00022296
30382.50000000 0.00172932
6915.08000000 0.00900226
1959.02000000 0.03666990
640.93600000 0.11941000
233.97700000 0.29182500
1 0 0 2 1
92.28920000 0.40441500
37.25450000 0.29631300
1 0 0 1 1
9.13198000 1.00000000
1 0 0 1 1
3.81779000 1.00000000
1 0 0 1 1
1.04935000 1.00000000
1 0 0 1 1
0.42866000 1.00000000
1 0 0 1 1
0.06282260 1.00000000
1 0 0 1 1
0.02601620 1.00000000
1 1 1 3 1
1019.76000000 0.00205986
241.59600000 0.01665010
77.63700000 0.07776460
1 1 1 3 1
29.11540000 0.24180600
11.76260000 0.43257800
4.92289000 0.36732500
1 1 1 1 1
1.90645000 1.00000000
1 1 1 1 1
0.73690000 1.00000000
1 1 1 1 1
0.27642000 1.00000000
1 1 1 1 1
0.06027000 1.00000000
1 1 1 1 1
0.01791000 1.00000000
1 2 2 3 1
15.08000000 0.03689470
3.92600000 0.17782000
1.23300000 0.42551300
1 2 2 1 1
0.52000000 1.00000000
1 2 2 1 1
0.13000000 1.00000000
1 3 3 1 1
1.33000000 1.00000000
# BASIS="6-311++G(3df,3pd)"
#Elements References
#-------- ----------
#H, Li - Ne: R. Krishnan, J.S. Binkley, R. Seeger and J.A. Pople,
# J. Chem. Phys. 72, 650 (1980)
#Na - Ar: A.D. McLean and G.S. Chandler J. Chem. Phys. 72, 5639, (1980).
#K - Ca: J-P. Blaudeau, M. P. McGrath, L.A. Curtiss and L. Radom,
# J. Chem. Phys. 107, 5016 (1997).
#Ga - Kr: L. A. Curtiss, M. P. McGrath, J-P. Blandeau, N. E. Davis,
# R. C. Binning, Jr. L. Radom, J. Chem. Phys. 103, 6104 (1995).
#I : M.N. Glukhovstev, A. pross, M.P. McGrath, L. Radom, J. Chem. Phys.
# 103, 1878 (1995)
#Elements References
#-------- ----------
#H-Ne: M.J. Frisch, J.A. Pople and J.S. Binkley, J. Chem. Phys. 80, 3265 (1984)
#Elements Reference
#-------- ----------
#H, Li-Cl: T. Clark, J. Chandrasekhar, P.V.R. Schleyer, J. Comp. Chem. 4, 294
# (1983).
#
# HYDROGEN (5s) -> [3s]
# HYDROGEN (3p,1d)
# HYDROGEN (Diffuse s)
H 6-311++G3df3pd 6-311++G(3df,3pd)
8
1 0 0 3 1
33.86500000 0.02549380
5.09479000 0.19037300
1.15879000 0.85216100
1 0 0 1 1
0.32584000 1.00000000
1 0 0 1 1
0.10274100 1.00000000
1 1 1 1 1
3.00000000 1.00000000
1 1 1 1 1
0.75000000 1.00000000
1 1 1 1 1
0.18750000 1.00000000
1 2 2 1 1
1.00000000 1.00000000
1 0 0 1 1
0.03600000 1.00000000
# HELIUM (5s) -> [3s]
# HELIUM (3p,1d)
HE 6-311++G3df3pd 6-311++G(3df,3pd)
7
1 0 0 3 1
98.12430000 0.02874520
14.76890000 0.20806100
3.31883000 0.83763500
1 0 0 1 1
0.87404700 1.00000000
1 0 0 1 1
0.24456400 1.00000000
1 1 1 1 1
3.00000000 1.00000000
1 1 1 1 1
0.75000000 1.00000000
1 1 1 1 1
0.18750000 1.00000000
1 2 2 1 1
2.00000000 1.00000000
# LITHIUM (11s,5p) -> [4s,3p]
# LITHIUM (3d,1f)
# LITHIUM (Diffuse sp)
LI 6-311++G3df3pd 6-311++G(3df,3pd)
9
1 0 0 6 1
900.46000000 0.00228704
134.43300000 0.01763500
30.43650000 0.08734340
8.62639000 0.28097700
2.48332000 0.65874100
0.30317900 0.11871200
1 0 1 3 1 1
4.86890000 0.09332930 0.03276610
0.85692400 0.94304500 0.15979200
0.24322700 -0.00279827 0.88566700
1 0 1 1 1 1
0.06350700 1.00000000 1.00000000
1 0 1 1 1 1
0.02436830 1.00000000 1.00000000
1 2 2 1 1
0.80000000 1.00000000
1 2 2 1 1
0.20000000 1.00000000
1 2 2 1 1
0.05000000 1.00000000
1 3 3 1 1
0.15000000 1.00000000
1 0 1 1 1 1
0.00740000 1.00000000 1.00000000
# BERYLLIUM (11s,5p) -> [4s,3p]
# BERYLLIUM (3d,1f)
# BERYLLIUM (Diffuse sp)
BE 6-311++G3df3pd 6-311++G(3df,3pd)
9
1 0 0 6 1
1682.80000000 0.00228574
251.71500000 0.01759380
57.41160000 0.08633150
16.51710000 0.28183500
4.85364000 0.64059400
0.62686300 0.14446700
1 0 1 3 1 1
8.30938000 0.10862100 0.03613440
1.74075000 0.92730100 0.21695800
0.48581600 -0.00297169 0.84183900
1 0 1 1 1 1
0.16361300 1.00000000 1.00000000
1 0 1 1 1 1
0.05672850 1.00000000 1.00000000
1 2 2 1 1
1.02000000 1.00000000
1 2 2 1 1
0.25500000 1.00000000
1 2 2 1 1
0.06375000 1.00000000
1 3 3 1 1
0.26000000 1.00000000
1 0 1 1 1 1
0.02070000 1.00000000 1.00000000
# BORON (11s,5p) -> [4s,3p]
# BORON (3d,1f)
# BORON (Diffuse sp)
B 6-311++G3df3pd 6-311++G(3df,3pd)
9
1 0 0 6 1
2858.89000000 0.00215375
428.14000000 0.01658230
97.52820000 0.08218700
27.96930000 0.27661800
8.21577000 0.62931600
1.11278000 0.17377000
1 0 1 3 1 1
13.24150000 0.11744300 0.04181000
3.00166000 0.91800200 0.23657500
0.91285600 -0.00265105 0.81621400
1 0 1 1 1 1
0.31545400 1.00000000 1.00000000
1 0 1 1 1 1
0.09885630 1.00000000 1.00000000
1 2 2 1 1
1.60400000 1.00000000
1 2 2 1 1
0.40100000 1.00000000
1 2 2 1 1
0.10025000 1.00000000
1 3 3 1 1
0.50000000 1.00000000
1 0 1 1 1 1
0.03150000 1.00000000 1.00000000
# CARBON (11s,5p) -> [4s,3p]
# CARBON (3d,1f)
# CARBON (Diffuse sp)
C 6-311++G3df3pd 6-311++G(3df,3pd)
9
1 0 0 6 1
4563.24000000 0.00196665
682.02400000 0.01523060
154.97300000 0.07612690
44.45530000 0.26080100
13.02900000 0.61646200
1.82773000 0.22100600
1 0 1 3 1 1
20.96420000 0.11466000 0.04024870
4.80331000 0.91999900 0.23759400
1.45933000 -0.00303068 0.81585400
1 0 1 1 1 1
0.48345600 1.00000000 1.00000000
1 0 1 1 1 1
0.14558500 1.00000000 1.00000000
1 2 2 1 1
2.50400000 1.00000000
1 2 2 1 1
0.62600000 1.00000000
1 2 2 1 1
0.15650000 1.00000000
1 3 3 1 1
0.80000000 1.00000000
1 0 1 1 1 1
0.04380000 1.00000000 1.00000000
# NITROGEN (11s,5p) -> [4s,3p]
# NITROGEN (3d,1f)
# NITROGEN (Diffuse sp)
N 6-311++G3df3pd 6-311++G(3df,3pd)
9
1 0 0 6 1
6293.48000000 0.00196979
949.04400000 0.01496130
218.77600000 0.07350060
63.69160000 0.24893700
18.82820000 0.60246000
2.72023000 0.25620200
1 0 1 3 1 1
30.63310000 0.11190600 0.03831190
7.02614000 0.92166600 0.23740300
2.11205000 -0.00256919 0.81759200
1 0 1 1 1 1
0.68400900 1.00000000 1.00000000
1 0 1 1 1 1
0.20087800 1.00000000 1.00000000
1 2 2 1 1
3.65200000 1.00000000
1 2 2 1 1
0.91300000 1.00000000
1 2 2 1 1
0.22825000 1.00000000
1 3 3 1 1
1.00000000 1.00000000
1 0 1 1 1 1
0.06390000 1.00000000 1.00000000
# OXYGEN (11s,5p) -> [4s,3p]
# OXYGEN (3d,1f)
# OXYGEN (Diffuse sp)
O 6-311++G3df3pd 6-311++G(3df,3pd)
9
1 0 0 6 1
8588.50000000 0.00189515
1297.23000000 0.01438590
299.29600000 0.07073200
87.37710000 0.24000100
25.67890000 0.59479700
3.74004000 0.28080200
1 0 1 3 1 1
42.11750000 0.11388900 0.03651140
9.62837000 0.92081100 0.23715300
2.85332000 -0.00327447 0.81970200
1 0 1 1 1 1
0.90566100 1.00000000 1.00000000
1 0 1 1 1 1
0.25561100 1.00000000 1.00000000
1 2 2 1 1
5.16000000 1.00000000
1 2 2 1 1
1.29200000 1.00000000
1 2 2 1 1
0.32250000 1.00000000
1 3 3 1 1
1.40000000 1.00000000
1 0 1 1 1 1
0.08450000 1.00000000 1.00000000
# FLUORINE (11s,5p) -> [4s,3p]
# FLUORINE (3d,1f)
# FLUORINE (Diffuse sp)
F 6-311++G3df3pd 6-311++G(3df,3pd)
9
1 0 0 6 1
11427.10000000 0.00180093
1722.35000000 0.01374190
395.74600000 0.06813340
115.13900000 0.23332500
33.60260000 0.58908600
4.91901000 0.29950500
1 0 1 3 1 1
55.44410000 0.11453600 0.03546090
12.63230000 0.92051200 0.23745100
3.71756000 -0.00337804 0.82045800
1 0 1 1 1 1
1.16545000 1.00000000 1.00000000
1 0 1 1 1 1
0.32189200 1.00000000 1.00000000
1 2 2 1 1
7.00000000 1.00000000
1 2 2 1 1
1.75000000 1.00000000
1 2 2 1 1
0.43750000 1.00000000
1 3 3 1 1
1.85000000 1.00000000
1 0 1 1 1 1
0.10760000 1.00000000 1.00000000
# NEON (11s,5p) -> [4s,3p]
# NEON (3d,1f)
# NEON (Diffuse sp)
NE 6-311++G3df3pd 6-311++G(3df,3pd)
9
1 0 0 6 1
13995.70000000 0.00183276
2117.10000000 0.01388270
490.42500000 0.06806870
143.83300000 0.23132800
41.92650000 0.58589000
6.15684000 0.30588300
1 0 1 3 1 1
69.12110000 0.11914900 0.03565740
15.83500000 0.91737500 0.23947700
4.67326000 -0.00405839 0.81846100
1 0 1 1 1 1
1.45756000 1.00000000 1.00000000
1 0 1 1 1 1
0.39705700 1.00000000 1.00000000
1 2 2 1 1
9.21600000 1.00000000
1 2 2 1 1
2.30400000 1.00000000
1 2 2 1 1
0.57600000 1.00000000
1 3 3 1 1
2.50000000 1.00000000
1 0 1 1 1 1
0.13000000 1.00000000 1.00000000
# SODIUM (12s,9p) -> [6s,5p]
# SODIUM (3d,1f)
# SODIUM (Diffuse sp)
NA 6-311++G3df3pd 6-311++G(3df,3pd)
15
1 0 0 8 2
36166.40000000 0.00103200 0.00000000
5372.58000000 0.00807100 0.00000000
1213.21000000 0.04212900 0.00000000
339.62300000 0.16978900 0.00000000
109.55300000 0.51462100 0.00000000
38.77730000 0.37981700 0.37476200
14.57590000 0.00000000 0.57576900
5.26993000 0.00000000 0.11293300
1 0 0 1 1
1.82777000 1.00000000
1 0 0 1 1
0.61994800 1.00000000
1 0 0 1 1
0.05724000 1.00000000
1 0 0 1 1
0.02404800 1.00000000
1 1 1 4 1
144.64500000 0.01148500
33.90740000 0.08238300
10.62850000 0.31965800
3.82389000 0.70129500
1 1 1 2 1
1.44429000 0.63850600
0.55262100 0.42536500
1 1 1 1 1
0.18872000 1.00000000
1 1 1 1 1
0.04650100 1.00000000
1 1 1 1 1
0.01628500 1.00000000
1 2 2 1 1
0.70000000 1.00000000
1 2 2 1 1
0.17500000 1.00000000
1 2 2 1 1
0.04375000 1.00000000
1 3 3 1 1
0.15000000 1.00000000
1 0 1 1 1 1
0.00760000 1.00000000 1.00000000
# MAGNESIUM (12s,9p) -> [6s,5p]
# MAGNESIUM (3d,1f)
# MAGNESIUM (Diffuse sp)
MG 6-311++G3df3pd 6-311++G(3df,3pd)
15
1 0 0 8 2
43866.50000000 0.00091800 0.00000000
6605.37000000 0.00704700 0.00000000
1513.26000000 0.03594100 0.00000000
432.31700000 0.14146100 0.00000000
142.14900000 0.42676400 0.00000000
51.39830000 0.49797500 0.25135500
19.91960000 0.00000000 0.61867100
8.02474000 0.00000000 0.18841700
1 0 0 1 1
2.50817000 1.00000000
1 0 0 1 1
0.87153100 1.00000000
1 0 0 1 1
0.10818800 1.00000000
1 0 0 1 1
0.04013000 1.00000000
1 1 1 4 1
193.85400000 0.01018800
45.44200000 0.07536000
14.18640000 0.30741900
5.05751000 0.71757500
1 1 1 2 1
1.88861000 0.66733900
0.72265200 0.39464900
1 1 1 1 1
0.23641700 1.00000000
1 1 1 1 1
0.09335800 1.00000000
1 1 1 1 1
0.03480900 1.00000000
1 2 2 1 1
0.70000000 1.00000000
1 2 2 1 1
0.17500000 1.00000000
1 2 2 1 1
0.04375000 1.00000000
1 3 3 1 1
0.20000000 1.00000000
1 0 1 1 1 1
0.01460000 1.00000000 1.00000000
# ALUMINUM (12s,9p) -> [6s,5p]
# ALUMINUM (3d,1f)
# ALUMINUM (Diffuse sp)
AL 6-311++G3df3pd 6-311++G(3df,3pd)
15
1 0 0 8 2
54866.48900000 0.00083900 0.00000000
8211.76650000 0.00652700 0.00000000
1866.17610000 0.03366600 0.00000000
531.12934000 0.13290200 0.00000000
175.11797000 0.40126600 0.00000000
64.00550000 0.53133800 0.20230500
25.29250700 0.00000000 0.62479000
10.53491000 0.00000000 0.22743900
1 0 0 1 1
3.20671100 1.00000000
1 0 0 1 1
1.15255500 1.00000000
1 0 0 1 1
0.17667800 1.00000000
1 0 0 1 1
0.06523700 1.00000000
1 1 1 4 1
259.28362000 0.00944800
61.07687000 0.07097400
19.30323700 0.29563600
7.01088200 0.72821900
1 1 1 2 1
2.67386500 0.64446700
1.03659600 0.41741300
1 1 1 1 1
0.31681900 1.00000000
1 1 1 1 1
0.11425700 1.00000000
1 1 1 1 1
0.04139700 1.00000000
1 2 2 1 1
1.30000000 1.00000000
1 2 2 1 1
0.32500000 1.00000000
1 2 2 1 1
0.08125000 1.00000000
1 3 3 1 1
0.25000000 1.00000000
1 0 1 1 1 1
0.03180000 1.00000000 1.00000000
# SILICON (12s,9p) -> [6s,5p]
# SILICON (3d,1f)
# SILICON (Diffuse sp)
SI 6-311++G3df3pd 6-311++G(3df,3pd)
15
1 0 0 8 2
69379.23000000 0.00075700 0.00000000
10354.94000000 0.00593200 0.00000000
2333.87960000 0.03108800 0.00000000
657.14295000 0.12496700 0.00000000
214.30113000 0.38689700 0.00000000
77.62916800 0.55488800 0.17788100
30.63080700 0.00000000 0.62776500
12.80129500 0.00000000 0.24762300
1 0 0 1 1
3.92686600 1.00000000
1 0 0 1 1
1.45234300 1.00000000
1 0 0 1 1
0.25623400 1.00000000
1 0 0 1 1
0.09427900 1.00000000
1 1 1 4 1
335.48319000 0.00886600
78.90036600 0.06829900
24.98815000 0.29095800
9.21971100 0.73211700
1 1 1 2 1
3.62114000 0.61987900
1.45131000 0.43914800
1 1 1 1 1
0.50497700 1.00000000
1 1 1 1 1
0.18631700 1.00000000
1 1 1 1 1
0.06543200 1.00000000
1 2 2 1 1
1.80000000 1.00000000
1 2 2 1 1
0.45000000 1.00000000
1 2 2 1 1
0.11250000 1.00000000
1 3 3 1 1
0.32000000 1.00000000
1 0 1 1 1 1
0.03310000 1.00000000 1.00000000
# PHOSPHORUS (12s,9p) -> [6s,5p]
# PHOSPHORUS (3d,1f)
# PHOSPHORUS (Diffuse sp)
P 6-311++G3df3pd 6-311++G(3df,3pd)
15
1 0 0 8 2
77492.40000000 0.00078100 0.00000000
11605.80000000 0.00606800 0.00000000
2645.96000000 0.03116000 0.00000000
754.97600000 0.12343100 0.00000000
248.75500000 0.37820900 0.00000000
91.15650000 0.56326200 0.16025500
36.22570000 0.00000000 0.62764700
15.21130000 0.00000000 0.26384900
1 0 0 1 1
4.79417000 1.00000000
1 0 0 1 1
1.80793000 1.00000000
1 0 0 1 1
0.35681600 1.00000000
1 0 0 1 1
0.11478300 1.00000000
1 1 1 4 1
384.84300000 0.00920600
90.55210000 0.06987400
29.13390000 0.29247000
10.88620000 0.72810300
1 1 1 2 1
4.35259000 0.62834900
1.77706000 0.42804400
1 1 1 1 1
0.69700500 1.00000000
1 1 1 1 1
0.25353200 1.00000000
1 1 1 1 1
0.06849300 1.00000000
1 2 2 1 1
2.20000000 1.00000000
1 2 2 1 1
0.55000000 1.00000000
1 2 2 1 1
0.13750000 1.00000000
1 3 3 1 1
0.45000000 1.00000000
1 0 1 1 1 1
0.03480000 1.00000000 1.00000000
# SULFUR (12s,9p) -> [6s,5p]
# SULFUR (3d,1f)
# SULFUR (Diffuse sp)
S 6-311++G3df3pd 6-311++G(3df,3pd)
15
1 0 0 8 2
93413.40000000 0.00074300 0.00000000
13961.70000000 0.00579300 0.00000000
3169.91000000 0.02995400 0.00000000
902.45600000 0.11902800 0.00000000
297.15800000 0.36843200 0.00000000
108.70200000 0.57729900 0.14318600
43.15530000 0.00000000 0.62446500
18.10790000 0.00000000 0.28336600
1 0 0 1 1
5.56009000 1.00000000
1 0 0 1 1
2.13183000 1.00000000
1 0 0 1 1
0.42040300 1.00000000
1 0 0 1 1
0.13604500 1.00000000
1 1 1 4 1
495.04000000 0.00830900
117.22100000 0.06402400
37.77490000 0.27761400
14.05840000 0.74507600
1 1 1 2 1
5.56574000 0.61371200
2.26297000 0.44381800
1 1 1 1 1
0.80799400 1.00000000
1 1 1 1 1
0.27746000 1.00000000
1 1 1 1 1
0.07714100 1.00000000
1 2 2 1 1
2.60000000 1.00000000
1 2 2 1 1
0.65000000 1.00000000
1 2 2 1 1
0.16250000 1.00000000
1 3 3 1 1
0.55000000 1.00000000
1 0 1 1 1 1
0.04050000 1.00000000 1.00000000
# CHLORINE (12s,9p) -> [6s,5p]
# CHLORINE (3d,1f)
# CHLORINE (Diffuse sp)
CL 6-311++G3df3pd 6-311++G(3df,3pd)
14
1 0 0 8 2
105819.00000000 0.00073800 0.00000000
15872.00000000 0.00571800 0.00000000
3619.65000000 0.02949500 0.00000000
1030.80000000 0.11728600 0.00000000
339.90800000 0.36294900 0.00000000
124.53800000 0.58414900 0.13417700
49.51350000 0.00000000 0.62425000
20.80560000 0.00000000 0.29175600
1 0 0 1 1
6.58346000 1.00000000
1 0 0 1 1
2.56468000 1.00000000
1 0 0 1 1
0.55976300 1.00000000
1 0 0 1 1
0.18327300 1.00000000
1 1 1 6 2
589.77600000 0.00239100 0.00000000
139.84900000 0.01850400 0.00000000
45.14130000 0.08137700 0.00000000
16.87330000 0.22155200 0.00000000
6.74110000 0.77256900 -1.57224400
2.77152000 0.00000000 0.99238900
1 1 1 1 1
1.02387000 1.00000000
1 1 1 1 1
0.38136800 1.00000000
1 1 1 1 1
0.10943700 1.00000000
1 2 2 1 1
3.00000000 1.00000000
1 2 2 1 1
0.75000000 1.00000000
1 2 2 1 1
0.18750000 1.00000000
1 3 3 1 1
0.70000000 1.00000000
1 0 1 1 1 1
0.04830000 1.00000000 1.00000000
# ARGON (12s,9p) -> [6s,5p]
# ARGON (3d,1f)
# ARGON (Diffuse sp)
AR 6-311++G3df3pd 6-311++G(3df,3pd)
14
1 0 0 8 2
118022.38000000 0.00074700 0.00000000
17683.54100000 0.00579000 0.00000000
4027.76570000 0.02991900 0.00000000
1145.39770000 0.11920600 0.00000000
377.16375000 0.36902800 0.00000000
138.15969000 0.57645900 0.14392700
54.98911700 0.00000000 0.62293800
23.17066700 0.00000000 0.28396400
1 0 0 1 1
7.37786000 1.00000000
1 0 0 1 1
2.92368800 1.00000000
1 0 0 1 1
0.65040500 1.00000000
1 0 0 1 1
0.23282500 1.00000000
1 1 1 6 2
663.06201000 0.00308200 0.00000000
157.09281000 0.02416500 0.00000000
50.23110000 0.10822300 0.00000000
18.63534500 0.29419200 0.00000000
7.44653700 0.68786200 -0.12144820
3.09569800 0.00000000 0.16323700
1 1 1 1 1
1.10646300 1.00000000
1 1 1 1 1
0.41560100 1.00000000
1 1 1 1 1
0.14544900 1.00000000
1 2 2 1 1
3.40000000 1.00000000
1 2 2 1 1
0.85000000 1.00000000
1 2 2 1 1
0.21250000 1.00000000
1 3 3 1 1
0.85000000 1.00000000
1 0 1 1 1 1
0.06000000 1.00000000 1.00000000
# pc-0 EMSL Basis Set Exchange Library 6/6/08 12:12 AM
# Elements References
# -------- ----------
# H C N O F: Frank Jensen, Polarization consistent basis sets: Principles, J. Chem. Phys. 115, 9113 (2001).
# H C N O F: Frank Jensen, Polarization consistent basis sets. II. Estimating the Kohn-Sham basis set limit, J. Chem. Phys. 116, 7372 (2002).
# Si P S Cl: Frank Jensen, Trygve Helgaker, Polarization consistent basis sets. V. The elements Si-Cl, J. Chem. Phys. 121, 3463 (2004).
# He Li Be B Ne Na Mg Al Ar: Frank Jensen, Polarization consistent basis sets. VI. The elements He, Li, Be, B, Ne, Na, Mg, Al, Ar, J. Phys. Chem. A 111 (44), 11198 -11204, 2007
# K Ca Ga Ge As Se Br Kr: Frank Jensen, Polarization Consistent Basis Sets. VII. The Elements K, Ca, Ga, Ge, As, Se, Br and Kr, J. Chem. Phys. 136, 094110 (2012).
#
# HYDROGEN
H pc-0
2
1 0 0 2 1
4.34480000 0.07929900
0.66049000 0.42422000
1 0 0 1 1
0.13669000 1.00000000
# HELIUM
He pc-0
2
1 0 0 2 1
13.21000000 0.04350600
1.94340000 0.21166000
1 0 0 1 1
0.35443000 1.00000000
# LITHIUM
Li pc-0
3
1 0 0 4 2
97.58500000 0.02235800 0.00000000
14.75500000 0.14499000 0.00518750
3.22330000 0.34594000 0.16698000
0.78789000 0.00000000 0.72566000
1 0 0 1 1
0.05100900 1.00000000
1 1 1 1 1
0.33000000 1.00000000
# BERYLLIUM
Be pc-0
3
1 0 0 4 2
187.54000000 0.01037300 0.00000000
28.34500000 0.07200700 -0.00205070
6.26140000 0.13085000 0.11312000
1.58370000 0.00000000 0.30800000
1 0 0 1 1
0.10858000 1.00000000
1 1 1 1 1
0.43000000 1.00000000
# BORON
B pc-0
4
1 0 0 4 2
303.73000000 0.02012100 0.00000000
45.89400000 0.14410000 -0.00738180
10.20500000 0.21961000 0.26153000
2.63480000 0.00000000 0.59363000
1 0 0 1 1
0.19380000 1.00000000
1 1 1 2 1
2.79040000 0.10986000
0.54195000 0.46846000
1 1 1 1 1
0.11876000 1.00000000
# CARBON
C pc-0
4
1 0 0 4 2
446.51000000 0.01978800 0.00000000
67.46200000 0.14534000 -0.00999100
15.06700000 0.18529000 0.28519000
3.93880000 0.00000000 0.56687000
1 0 0 1 1
0.29991000 1.00000000
1 1 1 2 1
4.36770000 0.11671000
0.86982000 0.47558000
1 1 1 1 1
0.18893000 1.00000000
# NITROGEN
N pc-0
4
1 0 0 4 2
615.85000000 0.01958800 0.00000000
93.04400000 0.14695000 -0.01205900
20.84800000 0.15560000 0.30199000
5.49590000 0.00000000 0.54090000
1 0 0 1 1
0.42624000 1.00000000
1 1 1 2 1
6.26800000 0.12134000
1.26900000 0.48013000
1 1 1 1 1
0.27390000 1.00000000
# OXYGEN
O pc-0
4
1 0 0 4 2
812.12000000 0.01945000 0.00000000
122.69000000 0.14774000 -0.01318900
27.56100000 0.13593000 0.31510000
7.31730000 0.00000000 0.52964000
1 0 0 1 1
0.57924000 1.00000000
1 1 1 2 1
8.21780000 0.12902000
1.67540000 0.48706000
1 1 1 1 1
0.35067000 1.00000000
# FLUORINE
F pc-0
4
1 0 0 4 2
1035.10000000 0.01935100 0.00000000
156.38000000 0.14884000 -0.01433700
35.19600000 0.11735000 0.32551000
9.39210000 0.00000000 0.51681000
1 0 0 1 1
0.75342000 1.00000000
1 1 1 2 1
10.59900000 0.13273000
2.17330000 0.48938000
1 1 1 1 1
0.44871000 1.00000000
# NEON
Ne pc-0
4
1 0 0 4 2
1284.50000000 0.09641900 0.00000000
194.05000000 0.75019000 -0.00767080
43.74600000 0.49765000 0.16693000
11.72000000 0.00000000 0.25151000
1 0 0 1 1
0.94746000 1.00000000
1 1 1 2 1
13.34800000 0.06746700
2.75090000 0.24531000
1 1 1 1 1
0.56434000 1.00000000
# SODIUM
Na pc-0
4
1 0 0 7 3
4553.50000000 0.00515830 0.00000000 0.00000000
685.09000000 0.03860000 -0.00031854 0.00000000
155.73000000 0.17385000 -0.00226480 -0.00007913
43.37100000 0.45646000 -0.03392300 -0.00069906
13.33900000 0.46291000 -0.07630900 -0.00320830
2.31060000 0.00000000 0.33727000 0.03005600
0.70669000 0.00000000 0.00000000 0.11224000
1 0 0 1 1
0.04594200 1.00000000
1 1 1 4 1
37.79300000 0.04649500
8.41340000 0.24311000
2.32100000 0.51738000
0.60658000 0.42598000
1 1 1 1 1
0.09500000 1.00000000
# MAGNESIUM
Mg pc-0
4
1 0 0 7 3
5520.80000000 0.00252540 0.00000000 0.00000000
830.56000000 0.01893200 -0.00015190 0.00000000
188.81000000 0.08556500 -0.00087484 -0.00116040
52.63800000 0.22776000 -0.01460700 -0.00988450
16.23300000 0.23565000 -0.03034900 -0.04341600
2.92750000 0.00000000 0.10360000 0.31196000
0.94786000 0.00000000 0.00000000 0.72645000
1 0 0 1 1
0.07636100 1.00000000
1 1 1 4 1
49.45300000 0.02173900
11.11600000 0.11690000
3.12730000 0.25993000
0.85940000 0.21108000
1 1 1 1 1
0.16000000 1.00000000
# ALUMINUM
Al pc-0
4
1 0 0 7 3
6587.10000000 0.00495700 0.00000000 0.00000000
990.92000000 0.03722300 -0.00029525 0.00000000
225.29000000 0.16875000 -0.00156740 -0.00034383
62.86600000 0.45505000 -0.02743400 -0.00293810
19.43200000 0.48010000 -0.05560000 -0.01304700
3.62070000 0.00000000 0.15188000 0.08567900
1.22880000 0.00000000 0.00000000 0.18025000
1 0 0 1 1
0.12068000 1.00000000
1 1 1 5 2
72.36500000 0.03295300 0.00000000
16.54300000 0.18989000 -0.00030607
4.82390000 0.47489000 -0.00812540
1.43360000 0.48033000 0.00582160
0.27689000 0.00000000 0.37831000
1 1 1 1 1
0.06985600 1.00000000
# SILICON
Si pc-0
4
1 0 0 7 3
7743.00000000 0.00488250 0.00000000 0.00000000
1164.70000000 0.03674100 -0.00029111 0.00000000
264.82000000 0.16695000 -0.00141220 -0.00044437
73.96800000 0.45657000 -0.02604600 -0.00380670
22.91200000 0.49043000 -0.05093300 -0.01707800
4.37410000 0.00000000 0.10810000 0.10569000
1.53910000 0.00000000 0.00000000 0.20429000
1 0 0 1 1
0.16775000 1.00000000
1 1 1 5 2
96.08000000 0.02803500 0.00000000
22.15000000 0.16819000 -0.00072797
6.56300000 0.45197000 -0.00866440
2.02500000 0.50132000 -0.00353440
0.47780000 0.00000000 0.31085000
1 1 1 1 1
0.12824000 1.00000000
# PHOSPHOROUS
P pc-0
4
1 0 0 7 3
8990.80000000 0.00482060 0.00000000 0.00000000
1352.40000000 0.03639200 0.00289000 0.00000000
307.50000000 0.16563000 0.01263800 -0.00054512
85.94100000 0.46217000 0.24790000 -0.00468380
26.67100000 0.50582000 0.46165000 -0.02116000
5.18810000 0.00000000 -0.70180000 0.12534000
1.87780000 0.00000000 0.00000000 0.22427000
1 0 0 1 1
0.22010000 1.00000000
1 1 1 5 2
111.64000000 0.02866300 0.00000000
25.78400000 0.17265000 -0.00068545
7.67250000 0.46181000 -0.01129600
2.39960000 0.49174000 0.00329620
0.54943000 0.00000000 0.41613000
1 1 1 1 1
0.14748000 1.00000000
# SULFUR
S pc-0
4
1 0 0 7 3
10330.00000000 0.00476850 0.00000000 0.00000000
1553.70000000 0.03620900 0.00289030 0.00000000
353.30000000 0.16491000 0.01157500 -0.00062501
98.80500000 0.47548000 0.23993000 -0.00538810
30.71600000 0.53319000 0.42830000 -0.02452100
6.06330000 0.00000000 -0.42063000 0.14132000
2.24750000 0.00000000 0.00000000 0.23948000
1 0 0 1 1
0.27853000 1.00000000
1 1 1 5 2
129.76000000 0.02870600 0.00000000
30.02500000 0.17420000 -0.00011785
8.97330000 0.46709000 -0.01448300
2.84400000 0.48571000 0.01593900
0.63361000 0.00000000 0.48257000
1 1 1 1 1
0.16955000 1.00000000
# CHLORINE
Cl pc-0
4
1 0 0 7 3
11759.00000000 0.00472480 0.00000000 0.00000000
1768.60000000 0.03654600 0.00290530 0.00000000
402.19000000 0.16597000 0.01066400 -0.00069197
112.54000000 0.52530000 0.23406000 -0.00597600
35.03900000 0.61955000 0.39915000 -0.02739400
6.99560000 0.00000000 -0.17937000 0.15516000
2.64550000 0.00000000 0.00000000 0.25028000
1 0 0 1 1
0.34157000 1.00000000
1 1 1 5 2
150.66000000 0.02829900 0.00000000
34.93300000 0.17336000 0.00013598
10.49200000 0.46812000 -0.01661100
3.37260000 0.48321000 0.02235100
0.75989000 0.00000000 0.51192000
1 1 1 1 1
0.20289000 1.00000000
# ARGON
Ar pc-0
4
1 0 0 7 3
13277.00000000 0.02344000 0.00000000 0.00000000
1996.90000000 0.15225000 0.00146890 0.00000000
454.12000000 0.72536000 0.00492820 -0.00037469
127.14000000 0.33180000 0.11458000 -0.00324620
39.63700000 -0.63751000 0.18548000 -0.01496800
7.98170000 0.00000000 0.02189400 0.08393600
3.07060000 0.00000000 0.00000000 0.12891000
1 0 0 1 1
0.40908000 1.00000000
1 1 1 5 2
173.23000000 0.01395500 0.00000000
40.23900000 0.08622600 0.00013131
12.13900000 0.23423000 -0.00914820
3.95270000 0.24062000 0.01328000
0.90626000 0.00000000 0.26503000
1 1 1 1 1
0.24252000 1.00000000
# K (8s,7p) -> [5s,3p]
K pc-0
4
1 0 0 7 4
0.11700D+05 0.66806D-02 -0.84480D-03 0.27396D-03 0.16212D-03
0.17627D+04 0.49297D-01 -0.68033D-02 0.22356D-02 0.13221D-02
0.40300D+03 0.21643D+00 -0.28680D-01 0.93160D-02 0.55206D-02
0.11520D+03 0.50000D+00 -0.99591D-01 0.34039D-01 0.20179D-01
0.37693D+02 0.43209D+00 -0.80208D-01 0.27069D-01 0.16240D-01
0.51906D+01 0.21821D-01 0.50000D+00 -0.27541D+00 -0.17421D+00
0.51212D+00 -0.34634D-02 0.44969D-01 0.50000D+00 0.50000D+00
1 0 0 1 1
0.34289D-01 1.0000000
1 1 1 6 2
0.20292D+03 0.26919D-01 -0.71552D-02
0.47229D+02 0.16901D+00 -0.45049D-01
0.14320D+02 0.46749D+00 -0.14000D+00
0.47180D+01 0.50000D+00 -0.11626D+00
0.11465D+01 0.77563D-01 0.42769D+00
0.33359D+00 -0.15304D-01 0.50000D+00
1 1 1 1 1
0.66700D-01 1.0000000
# Ca (8s,7p) -> [5s,3p]
Ca pc-0
4
1 0 0 7 4
0.13100D+05 0.66249D-02 -0.84491D-03 0.28173D-03 0.16173D-03
0.19736D+04 0.48908D-01 -0.67975D-02 0.22976D-02 0.13195D-02
0.45122D+03 0.21524D+00 -0.28786D-01 0.96153D-02 0.55252D-02
0.12902D+03 0.50000D+00 -0.10001D+00 0.35205D-01 0.20293D-01
0.42226D+02 0.43720D+00 -0.82929D-01 0.28853D-01 0.16750D-01
0.59019D+01 0.22828D-01 0.50000D+00 -0.28622D+00 -0.17702D+00
0.62065D+00 -0.38011D-02 0.46934D-01 0.50000D+00 0.50000D+00
1 0 0 1 1
0.48923D-01 1.0000000
1 1 1 6 2
0.23476D+03 0.25391D-01 -0.72251D-02
0.54750D+02 0.16141D+00 -0.46231D-01
0.16675D+02 0.45563D+00 -0.14603D+00
0.55491D+01 0.50000D+00 -0.12928D+00
0.14127D+01 0.83328D-01 0.42412D+00
0.43559D+00 -0.15832D-01 0.50000D+00
1 1 1 1 1
0.87100D-01 1.0000000
# Ga (8s,7p,4d) -> [5s,4p,1d]
Ga pc-0
5
1 0 0 7 4
0.32518D+05 0.64796D-02 -0.86979D-03 0.30313D-03 0.17542D-03
0.48984D+04 0.47895D-01 -0.69755D-02 0.24867D-02 0.14405D-02
0.11205D+04 0.21257D+00 -0.30065D-01 0.10459D-01 0.60576D-02
0.32165D+03 0.50000D+00 -0.10477D+00 0.39426D-01 0.22957D-01
0.10652D+03 0.45042D+00 -0.93282D-01 0.33267D-01 0.19463D-01
0.16461D+02 0.26287D-01 0.50000D+00 -0.30729D+00 -0.19306D+00
0.19606D+01 -0.43419D-02 0.45974D-01 0.50000D+00 0.50000D+00
1 0 0 1 1
0.13897D+00 1.0000000
1 1 1 6 3
0.66913D+03 0.22011D-01 -0.70070D-02 -0.60655D-02
0.15739D+03 0.14768D+00 -0.47280D-01 -0.42072D-01
0.49046D+02 0.44246D+00 -0.16133D+00 -0.13980D+00
0.17088D+02 0.50000D+00 -0.14368D+00 -0.13597D+00
0.48489D+01 0.85190D-01 0.41775D+00 0.50000D+00
0.15404D+01 -0.11890D-01 0.50000D+00 0.35834D+00
1 1 1 1 1
0.11947D+00 1.0000000
1 2 2 4 1
0.37511D+02 0.69317D-01
0.10190D+02 0.29699D+00
0.31145D+01 0.50000D+00
0.83319D+00 0.41181D+00
# Ge (8s,7p,4d) -> [5s,4p,1d]
Ge pc-0
5
1 0 0 7 4
0.34756D+05 0.64652D-02 -0.87051D-03 0.30600D-03 0.17397D-03
0.52355D+04 0.47793D-01 -0.69796D-02 0.25095D-02 0.14287D-02
0.11976D+04 0.21227D+00 -0.30121D-01 0.10570D-01 0.60144D-02
0.34385D+03 0.50000D+00 -0.10501D+00 0.39864D-01 0.22822D-01
0.11393D+03 0.45186D+00 -0.94135D-01 0.33925D-01 0.19492D-01
0.17697D+02 0.26657D-01 0.50000D+00 -0.31100D+00 -0.19266D+00
0.21448D+01 -0.45014D-02 0.46990D-01 0.50000D+00 0.50000D+00
1 0 0 1 1
0.17441D+00 1.0000000
1 1 1 6 3
0.72452D+03 0.21519D-01 -0.68930D-02 -0.59909D-02
0.17051D+03 0.14503D+00 -0.46759D-01 -0.41854D-01
0.53205D+02 0.43776D+00 -0.16055D+00 -0.13975D+00
0.18584D+02 0.50000D+00 -0.14650D+00 -0.13987D+00
0.53391D+01 0.87780D-01 0.40654D+00 0.50000D+00
0.17314D+01 -0.12215D-01 0.50000D+00 0.36023D+00
1 1 1 1 1
0.16012D+00 1.0000000
1 2 2 4 1
0.43059D+02 0.65306D-01
0.11804D+02 0.28779D+00
0.36775D+01 0.50000D+00
0.10291D+01 0.40102D+00
# As (8s,7p,4d) -> [5s,4p,1d]
As pc-0
5
1 0 0 7 4
0.37076D+05 0.64504D-02 -0.87102D-03 0.30870D-03 0.17282D-03
0.55849D+04 0.47689D-01 -0.69822D-02 0.25309D-02 0.14192D-02
0.12775D+04 0.21196D+00 -0.30170D-01 0.10677D-01 0.59809D-02
0.36685D+03 0.50000D+00 -0.10522D+00 0.40279D-01 0.22726D-01
0.12160D+03 0.45330D+00 -0.94974D-01 0.34578D-01 0.19551D-01
0.18979D+02 0.27025D-01 0.50000D+00 -0.31468D+00 -0.19261D+00
0.23416D+01 -0.46585D-02 0.47958D-01 0.50000D+00 0.50000D+00
1 0 0 1 1
0.21089D+00 1.0000000
1 1 1 6 3
0.78136D+03 0.21115D-01 -0.68265D-02 -0.59138D-02
0.18397D+03 0.14286D+00 -0.46501D-01 -0.41566D-01
0.57480D+02 0.43386D+00 -0.16061D+00 -0.13940D+00
0.20130D+02 0.50000D+00 -0.14916D+00 -0.14268D+00
0.58418D+01 0.90099D-01 0.39850D+00 0.50000D+00
0.19352D+01 -0.12582D-01 0.50000D+00 0.35672D+00
1 1 1 1 1
0.20202D+00 1.0000000
1 2 2 4 1
0.48794D+02 0.62126D-01
0.13477D+02 0.28036D+00
0.42626D+01 0.50000D+00
0.12350D+01 0.39254D+00
# Se (8s,7p,4d) -> [5s,4p,1d]
Se pc-0
5
1 0 0 7 4
0.39475D+05 0.64361D-02 -0.87145D-03 0.31130D-03 0.17182D-03
0.59461D+04 0.47590D-01 -0.69843D-02 0.25513D-02 0.14111D-02
0.13602D+04 0.21165D+00 -0.30215D-01 0.10780D-01 0.59528D-02
0.39064D+03 0.50000D+00 -0.10542D+00 0.40677D-01 0.22647D-01
0.12953D+03 0.45473D+00 -0.95798D-01 0.35226D-01 0.19626D-01
0.20309D+02 0.27392D-01 0.50000D+00 -0.31831D+00 -0.19275D+00
0.25506D+01 -0.48156D-02 0.48904D-01 0.50000D+00 0.50000D+00
1 0 0 1 1
0.24979D+00 1.0000000
1 1 1 6 3
0.83900D+03 0.20814D-01 -0.68145D-02 -0.58001D-02
0.19762D+03 0.14130D+00 -0.46557D-01 -0.40994D-01
0.61821D+02 0.43103D+00 -0.16168D+00 -0.13788D+00
0.21706D+02 0.50000D+00 -0.15159D+00 -0.14360D+00
0.63458D+01 0.91969D-01 0.39440D+00 0.50000D+00
0.21475D+01 -0.12998D-01 0.50000D+00 0.33994D+00
1 1 1 1 1
0.24524D+00 1.0000000
1 2 2 4 1
0.54720D+02 0.59557D-01
0.15209D+02 0.27431D+00
0.48700D+01 0.50000D+00
0.14509D+01 0.38567D+00
# Br (8s,7p,4d) -> [5s,4p,1d]
Br pc-0
5
1 0 0 7 4
0.41956D+05 0.64215D-02 -0.87170D-03 0.31368D-03 0.17100D-03
0.63198D+04 0.47487D-01 -0.69847D-02 0.25700D-02 0.14043D-02
0.14457D+04 0.21134D+00 -0.30252D-01 0.10875D-01 0.59304D-02
0.41524D+03 0.50000D+00 -0.10560D+00 0.41048D-01 0.22591D-01
0.13773D+03 0.45616D+00 -0.96604D-01 0.35855D-01 0.19718D-01
0.21686D+02 0.27752D-01 0.50000D+00 -0.32181D+00 -0.19307D+00
0.27710D+01 -0.49678D-02 0.49789D-01 0.50000D+00 0.50000D+00
1 0 0 1 1
0.29002D+00 1.0000000
1 1 1 6 3
0.89656D+03 0.20639D-01 -0.68701D-02 -0.56951D-02
0.21126D+03 0.14047D+00 -0.47007D-01 -0.40391D-01
0.66163D+02 0.42956D+00 -0.16402D+00 -0.13628D+00
0.23291D+02 0.50000D+00 -0.15377D+00 -0.14269D+00
0.68373D+01 0.93239D-01 0.39517D+00 0.50000D+00
0.23641D+01 -0.13486D-01 0.50000D+00 0.32013D+00
1 1 1 1 1
0.29044D+00 1.0000000
1 2 2 4 1
0.60862D+02 0.57410D-01
0.17007D+02 0.26921D+00
0.55023D+01 0.50000D+00
0.16773D+01 0.37994D+00
# Kr (8s,7p,4d) -> [5s,4p,1d]
Kr pc-0
5
1 0 0 7 4
0.44517D+05 0.64072D-02 -0.87186D-03 0.31589D-03 0.17032D-03
0.67055D+04 0.47387D-01 -0.69845D-02 0.25872D-02 0.13987D-02
0.15339D+04 0.21103D+00 -0.30286D-01 0.10963D-01 0.59124D-02
0.44062D+03 0.50000D+00 -0.10576D+00 0.41394D-01 0.22551D-01
0.14618D+03 0.45755D+00 -0.97387D-01 0.36463D-01 0.19820D-01
0.23110D+02 0.28105D-01 0.50000D+00 -0.32515D+00 -0.19352D+00
0.30025D+01 -0.51152D-02 0.50619D-01 0.50000D+00 0.50000D+00
1 0 0 1 1
0.33188D+00 1.0000000
1 1 1 6 3
0.95381D+03 0.20576D-01 -0.69883D-02 -0.56004D-02
0.22482D+03 0.14031D+00 -0.47830D-01 -0.39776D-01
0.70490D+02 0.42930D+00 -0.16755D+00 -0.13466D+00
0.24881D+02 0.50000D+00 -0.15577D+00 -0.14021D+00
0.73138D+01 0.93974D-01 0.40050D+00 0.50000D+00
0.25832D+01 -0.14047D-01 0.50000D+00 0.29866D+00
1 1 1 1 1
0.33864D+00 1.0000000
1 2 2 4 1
0.67223D+02 0.55591D-01
0.18872D+02 0.26487D+00
0.61596D+01 0.50000D+00
0.19141D+01 0.37507D+00
#
# pc-1 EMSL Basis Set Exchange Library 6/6/08 12:12 AM
# Elements References
# -------- ----------
# H C N O F: Frank Jensen, Polarization consistent basis sets: Principles, J. Chem. Phys. 115, 9113 (2001).
# H C N O F: Frank Jensen, Polarization consistent basis sets. II. Estimating the Kohn-Sham basis set limit, J. Chem. Phys. 116, 7372 (2002).
# Si P S Cl: Frank Jensen, Trygve Helgaker, Polarization consistent basis sets. V. The elements Si-Cl, J. Chem. Phys. 121, 3463 (2004).
# He Li Be B Ne Na Mg Al Ar: Frank Jensen, Polarization consistent basis sets. VI. The elements He, Li, Be, B, Ne, Na, Mg, Al, Ar, J. Phys. Chem. A 111 (44), 11198 -11204, 2007
# K Ca Ga Ge As Se Br Kr: Frank Jensen, Polarization Consistent Basis Sets. VII. The Elements K, Ca, Ga, Ge, As, Se, Br and Kr, J. Chem. Phys. 136, 094110 (2012).
# Sc Ti V Cr Mn Fe Co Ni Cu Zn: Frank Jensen, Polarization Consistent Basis Sets. VIII. The Transition Metals Sc-Zn, J. Chem. Phys. 138, 014107 (2013).
#
# HYDROGEN
H pc-1
3
1 0 0 3 1
12.25200000 0.02282200
1.86870000 0.15564000
0.41821000 0.48898000
1 0 0 1 1
0.10610000 1.00000000
1 1 1 1 1
1.00000000 1.00000000
# HELIUM
He pc-1
3
1 0 0 3 1
36.86500000 0.01306200
5.58020000 0.08349100
1.19170000 0.23874000
1 0 0 1 1
0.26892000 1.00000000
1 1 1 1 1
1.45000000 1.00000000
# LITHIUM
Li pc-1
4
1 0 0 6 2
266.43000000 0.00652680 0.00000000
40.16000000 0.04806500 0.00001102
9.10820000 0.20095000 -0.00268490
2.45430000 0.47007000 -0.01871100
0.69626000 0.43130000 -0.08894800
0.08372600 0.00000000 0.51836000
1 0 0 1 1
0.03082700 1.00000000
1 1 1 2 1
1.62000000 0.04165510
0.32000000 0.11044500
1 1 1 1 1
0.09000000 1.00000000
# BERYLLIUM
Be pc-1
4
1 0 0 6 2
514.90000000 0.00300310 0.00000000
77.55800000 0.02224300 -0.00009600
17.60900000 0.09543400 -0.00121790
4.80800000 0.23228000 -0.01369900
1.40850000 0.22104000 -0.04215900
0.19069000 0.00000000 0.26185000
1 0 0 1 1
0.06112500 1.00000000
1 1 1 2 1
3.42000000 0.04935190
0.68000000 0.18982100
1 1 1 1 1
0.19000000 1.00000000
# BORON
B pc-1
5
1 0 0 6 2
843.98000000 0.00573610 0.00000000
127.08000000 0.04262500 -0.00023303
28.86200000 0.18576000 -0.00254790
7.92970000 0.46258000 -0.03092800
2.36370000 0.44646000 -0.08695600
0.34670000 0.00000000 0.53062000
1 0 0 1 1
0.10595000 1.00000000
1 1 1 3 1
5.81280000 0.04308400
1.20020000 0.22295000
0.32686000 0.50977000
1 1 1 1 1
0.08626400 1.00000000
1 2 2 1 1
0.70000000 1.00000000
# CARBON
C pc-1
5
1 0 0 6 2
1252.60000000 0.00557360 0.00000000
188.57000000 0.04149600 -0.00027440
42.83900000 0.18263000 -0.00255830
11.81800000 0.46129000 -0.03337500
3.55670000 0.44931000 -0.08730500
0.54258000 0.00000000 0.53415000
1 0 0 1 1
0.16058000 1.00000000
1 1 1 3 1
9.14260000 0.04449900
1.92980000 0.23108000
0.52522000 0.51227000
1 1 1 1 1
0.13608000 1.00000000
1 2 2 1 1
0.80000000 1.00000000
# NITROGEN
N pc-1
5
1 0 0 6 2
1742.20000000 0.00546030 0.00000000
262.21000000 0.04070600 -0.00030104
59.58500000 0.18038000 -0.00255110
16.48900000 0.46009000 -0.03490000
4.99450000 0.45173000 -0.08742900
0.78673000 0.00000000 0.52660000
1 0 0 1 1
0.22837000 1.00000000
1 1 1 3 1
13.13200000 0.04551500
2.81080000 0.23740000
0.76351000 0.51392000
1 1 1 1 1
0.19560000 1.00000000
1 2 2 1 1
0.90000000 1.00000000
# OXYGEN
O pc-1
5
1 0 0 6 2
2306.70000000 0.00539400 0.00000000
347.15000000 0.04024800 -0.00031692
78.89000000 0.17921000 -0.00259440
21.87600000 0.45978000 -0.03624100
6.66460000 0.45234000 -0.08779000
1.06690000 0.00000000 0.53320000
1 0 0 1 1
0.30700000 1.00000000
1 1 1 3 1
17.02200000 0.04891900
3.68380000 0.24962000
0.99234000 0.51347000
1 1 1 1 1
0.24487000 1.00000000
1 2 2 1 1
1.00000000 1.00000000
# FLUORINE
F pc-1
5
1 0 0 6 2
2954.60000000 0.00533370 0.00000000
444.62000000 0.03982700 -0.00032962
101.05000000 0.17802000 -0.00260830
28.06800000 0.45917000 -0.03715000
8.58370000 0.45352000 -0.08817800
1.39860000 0.00000000 0.53135000
1 0 0 1 1
0.39969000 1.00000000
1 1 1 3 1
21.88300000 0.05024400
4.77690000 0.25424000
1.28230000 0.51220000
1 1 1 1 1
0.31127000 1.00000000
1 2 2 1 1
1.10000000 1.00000000
# NEON
Ne pc-1
5
1 0 0 6 2
3680.10000000 0.00264540 0.00000000
553.75000000 0.01976300 -0.00017209
125.87000000 0.08859000 -0.00130160
35.01300000 0.22936000 -0.01898000
10.73900000 0.22717000 -0.04400800
1.76930000 0.00000000 0.26525000
1 0 0 1 1
0.50149000 1.00000000
1 1 1 3 1
27.50200000 0.02547700
6.03970000 0.12855000
1.61900000 0.25586000
1 1 1 1 1
0.38970000 1.00000000
1 2 2 1 1
1.20000000 1.00000000
# SODIUM
Na pc-1
4
1 0 0 10 3
23207.00000000 0.00068100 0.00000000 0.00000000
3481.60000000 0.00525120 -0.00002932 0.00000000
792.72000000 0.02684500 -0.00003220 -0.00000132
224.59000000 0.10188000 -0.00214850 -0.00001438
73.08800000 0.27784000 -0.00931570 -0.00013687
26.19000000 0.44489000 -0.06707100 -0.00048799
9.86610000 0.28206000 -0.05678900 -0.00028773
2.21550000 0.02068500 0.53608000 -0.01017800
0.68590000 0.00000000 0.59788000 -0.11118000
0.07033700 0.00000000 0.00000000 0.59314000
1 0 0 1 1
0.02607500 1.00000000
1 1 1 6 1
135.55000000 0.00617590
31.56200000 0.04531500
9.67740000 0.17332000
3.36910000 0.36867000
1.17030000 0.43998000
0.37651000 0.22613000
1 1 1 1 1
0.07500000 1.00000000
# MAGNESIUM
Mg pc-1
4
1 0 0 10 3
28706.00000000 0.00032513 0.00000000 0.00000000
4306.60000000 0.00250760 -0.00001306 0.00000000
980.54000000 0.01283700 -0.00001798 0.00000116
277.76000000 0.04896400 -0.00100360 0.00001351
90.38600000 0.13517000 -0.00468190 0.00013542
32.37400000 0.22193000 -0.03305100 0.00075360
12.17700000 0.14657000 -0.03271800 0.00150980
2.81660000 0.01198000 0.26039000 -0.01906800
0.92173000 0.00000000 0.30808000 -0.07524100
0.12709000 0.00000000 0.00000000 0.27161000
1 0 0 1 1
0.04608000 1.00000000
1 1 1 6 1
177.60000000 0.00282590
41.44200000 0.02110300
12.81800000 0.08266600
4.51740000 0.18285000
1.61280000 0.22357000
0.54531000 0.10869000
1 1 1 1 1
0.13500000 1.00000000
# ALUMINUM
Al pc-1
5
1 0 0 10 3
34702.00000000 0.00062778 0.00000000 0.00000000
5205.90000000 0.00484320 -0.00002388 0.00000000
1185.20000000 0.02481700 -0.00003937 0.00000451
335.70000000 0.09502800 -0.00191680 0.00005323
109.23000000 0.26474000 -0.00943620 0.00053333
39.12000000 0.44274000 -0.06573900 0.00287540
14.70900000 0.30134000 -0.07223200 0.00567340
3.48960000 0.02681700 0.50924000 -0.05813300
1.19360000 0.00000000 0.62972000 -0.18753000
0.19585000 0.00000000 0.00000000 0.58570000
1 0 0 1 1
0.07143900 1.00000000
1 1 1 7 2
254.36000000 0.00429030 0.00000000
59.51400000 0.03305500 0.00010756
18.70800000 0.13486000 -0.00081981
6.73620000 0.32836000 -0.00142160
2.50450000 0.44798000 -0.01493000
0.90820000 0.27040000 0.04377900
0.20909000 0.00000000 0.49039000
1 1 1 1 1
0.05699000 1.00000000
1 2 2 1 1
0.40000000 1.00000000
# SILICON
Si pc-1
5
1 0 0 10 3
41263.00000000 0.00060948 0.00000000 0.00000000
6189.60000000 0.00470400 -0.00002246 0.00000000
1408.70000000 0.02413600 -0.00004176 0.00000603
398.77000000 0.09276200 -0.00185700 0.00007428
129.69000000 0.26047000 -0.00951130 0.00074023
46.42500000 0.44181000 -0.06580000 0.00401070
17.45500000 0.30755000 -0.07754600 0.00801370
4.22220000 0.02919700 0.50303000 -0.07409100
1.49330000 0.00000000 0.63824000 -0.21382000
0.27174000 0.00000000 0.00000000 0.61263000
1 0 0 1 1
0.09850200 1.00000000
1 1 1 7 2
310.73000000 0.00411980 0.00000000
72.82300000 0.03198100 0.00012637
22.98500000 0.13224000 -0.00102520
8.32130000 0.32779000 -0.00213370
3.13530000 0.45107000 -0.01877400
1.16930000 0.26345000 0.05752800
0.29281000 0.00000000 0.53571000
1 1 1 1 1
0.08270400 1.00000000
1 2 2 1 1
0.45000000 1.00000000
# PHOSPHOROUS
P pc-1
5
1 0 0 10 3
48073.00000000 0.00059919 0.00000000 0.00000000
7211.40000000 0.00462410 -0.00002131 0.00000000
1641.70000000 0.02372400 -0.00004422 0.00000713
464.92000000 0.09130300 -0.00182210 0.00008450
151.28000000 0.25750000 -0.00963660 0.00085919
54.18900000 0.44080000 -0.06607200 0.00464780
20.39700000 0.31175000 -0.08182400 0.00958110
5.02410000 0.03111800 0.49850000 -0.08406600
1.82460000 0.00000000 0.64492000 -0.23124000
0.35871000 0.00000000 0.00000000 0.62350000
1 0 0 1 1
0.12887000 1.00000000
1 1 1 7 2
366.24000000 0.00409770 0.00000000
85.93100000 0.03195600 0.00012506
27.17200000 0.13326000 -0.00121660
9.86850000 0.33228000 -0.00318130
3.75330000 0.45335000 -0.02147500
1.43020000 0.25058000 0.06999100
0.38653000 0.00000000 0.56081000
1 1 1 1 1
0.11146000 1.00000000
1 2 2 1 1
0.50000000 1.00000000
# SULFUR
S pc-1
5
1 0 0 10 3
55510.00000000 0.00058899 0.00000000 0.00000000
8326.70000000 0.00454600 -0.00002048 0.00000000
1895.60000000 0.02333500 -0.00004543 0.00000835
536.77000000 0.08996500 -0.00179370 0.00009831
174.67000000 0.25486000 -0.00972520 0.00100400
62.57800000 0.43998000 -0.06639900 0.00544090
23.57300000 0.31549000 -0.08550200 0.01140000
5.89080000 0.03282600 0.49588000 -0.09513400
2.18520000 0.00000000 0.64988000 -0.24735000
0.45282000 0.00000000 0.00000000 0.63973000
1 0 0 1 1
0.16202000 1.00000000
1 1 1 7 2
395.45000000 0.00462660 0.00000000
92.83400000 0.03589800 0.00010934
29.26600000 0.14854000 -0.00163580
10.59500000 0.35878000 -0.00506320
4.02720000 0.45417000 -0.02396000
1.54840000 0.20545000 0.10388000
0.46134000 0.00000000 0.58063000
1 1 1 1 1
0.13131000 1.00000000
1 2 2 1 1
0.55000000 1.00000000
# CHLORINE
Cl pc-1
5
1 0 0 10 3
63474.00000000 0.00058028 0.00000000 0.00000000
9521.30000000 0.00447920 -0.00001982 0.00000000
2167.40000000 0.02300000 -0.00004720 0.00000906
613.74000000 0.08881500 -0.00177130 0.00010695
199.72000000 0.25258000 -0.00980680 0.00109810
71.56400000 0.43921000 -0.06671900 0.00598980
26.97900000 0.31868000 -0.08871100 0.01276200
6.82600000 0.03434800 0.49396000 -0.10307000
2.57670000 0.00000000 0.65392000 -0.25941000
0.55752000 0.00000000 0.00000000 0.64899000
1 0 0 1 1
0.19825000 1.00000000
1 1 1 7 2
413.12000000 0.00542510 0.00000000
97.05400000 0.04164400 -0.00000174
30.48200000 0.16990000 -0.00214410
10.96200000 0.39275000 -0.00912980
4.12760000 0.45045000 -0.01990600
1.53380000 0.15308000 0.15582000
0.51439000 0.00000000 0.58772000
1 1 1 1 1
0.15026000 1.00000000
1 2 2 1 1
0.60000000 1.00000000
# ARGON
Ar pc-1
5
1 0 0 10 3
71956.00000000 0.00028643 0.00000000 0.00000000
10793.00000000 0.00221120 -0.00000961 0.00000000
2457.00000000 0.01135800 -0.00002414 0.00000479
695.72000000 0.04391600 -0.00087570 0.00005758
226.40000000 0.12531000 -0.00493760 0.00058972
81.13800000 0.21927000 -0.03351200 0.00323990
30.61200000 0.16071000 -0.04576400 0.00698140
7.82910000 0.01784900 0.24633000 -0.05491800
2.99870000 0.00000000 0.32863000 -0.13472000
0.67242000 0.00000000 0.00000000 0.32734000
1 0 0 1 1
0.23719000 1.00000000
1 1 1 7 2
446.27000000 0.00296130 0.00000000
104.94000000 0.02259100 -0.00006082
32.93100000 0.09152400 -0.00126610
11.80900000 0.20642000 -0.00645890
4.43040000 0.22195000 -0.00651050
1.57510000 0.06276500 0.10436000
0.56412000 0.00000000 0.29184000
1 1 1 1 1
0.17015000 1.00000000
1 2 2 1 1
0.65000000 1.00000000
# POTASSIUM
K pc-1
6
1 0 0 11 4
0.36920D+05 0.17096D-02 -0.31803D-03 0.10768D-03 -0.35203D-04
0.55431D+04 0.13126D-01 -0.24304D-02 0.82424D-03 -0.26979D-03
0.12617D+04 0.65206D-01 -0.12558D-01 0.42625D-02 -0.13931D-02
0.35644D+03 0.22936D+00 -0.46554D-01 0.15957D-01 -0.52322D-02
0.11498D+03 0.50000D+00 -0.12973D+00 0.45300D-01 -0.14834D-01
0.39799D+02 0.45639D+00 -0.16667D+00 0.62079D-01 -0.20590D-01
0.93908D+01 0.55338D-01 0.30274D+00 -0.14874D+00 0.50971D-01
0.37003D+01 -0.17976D-01 0.50000D+00 -0.35347D+00 0.12504D+00
0.90184D+00 0.66003D-02 0.59484D-01 0.35925D+00 -0.15224D+00
0.35945D+00 -0.32499D-02 -0.16159D-01 0.50000D+00 -0.35519D+00
0.51305D-01 0.97714D-03 0.40164D-02 0.35955D-01 0.50000D+00
1 0 0 1 1
0.21816D-01 1.0000000
1 1 1 8 2
0.54895D+03 0.56544D-02 -0.13592D-02
0.12915D+03 0.43836D-01 -0.10602D-01
0.40756D+02 0.18189D+00 -0.45732D-01
0.14757D+02 0.43060D+00 -0.11381D+00
0.56369D+01 0.50000D+00 -0.13700D+00
0.21257D+01 0.16847D+00 0.10418D+00
0.77149D+00 -0.26789D-02 0.50000D+00
0.24800D+00 0.20758D-02 0.33907D+00
1 1 1 1 1
0.49600D-01 1.0000000
1 2 2 3 1
0.52550D+01 0.79368D-01
0.12390D+01 0.29549D+00
0.30600D+00 0.50000D+00
1 2 2 1 1
0.61100D-01 1.0000000
# CALCIUM
Ca pc-1
6
1 0 0 11 4
0.41453D+05 0.16916D-02 -0.31255D-03 0.10382D-03 -0.43481D-04
0.62237D+04 0.12990D-01 -0.23910D-02 0.79499D-03 -0.33312D-03
0.14166D+04 0.64592D-01 -0.12347D-01 0.41131D-02 -0.17229D-02
0.40021D+03 0.22782D+00 -0.45970D-01 0.15446D-01 -0.64820D-02
0.12915D+03 0.50000D+00 -0.12839D+00 0.44066D-01 -0.18517D-01
0.44746D+02 0.46257D+00 -0.16840D+00 0.61503D-01 -0.26095D-01
0.10731D+02 0.58920D-01 0.28768D+00 -0.13873D+00 0.60860D-01
0.43008D+01 -0.19683D-01 0.50000D+00 -0.35027D+00 0.16210D+00
0.11146D+01 0.78320D-02 0.66735D-01 0.30259D+00 -0.17623D+00
0.46686D+00 -0.40583D-02 -0.18181D-01 0.50000D+00 -0.44276D+00
0.82168D-01 0.12566D-02 0.45534D-02 0.40126D-01 0.50000D+00
1 0 0 1 1
0.33961D-01 1.0000000
1 1 1 8 2
0.65917D+03 0.49858D-02 -0.12673D-02
0.15519D+03 0.39099D-01 -0.99803D-02
0.49188D+02 0.16535D+00 -0.43937D-01
0.17938D+02 0.40630D+00 -0.11319D+00
0.69445D+01 0.50000D+00 -0.14772D+00
0.27124D+01 0.19332D+00 0.76959D-01
0.99393D+00 0.24805D-02 0.50000D+00
0.33393D+00 0.12938D-02 0.33874D+00
1 1 1 1 1
0.66800D-01 1.0000000
1 2 2 3 1
0.76500D+01 0.75428D-01
0.18710D+01 0.29372D+00
0.50000D+00 0.50000D+00
1 2 2 1 1
0.11300D+00 1.0000000
# GALLIUM
Ga pc-1
6
1 0 0 11 4
0.10548D+06 0.16178D-02 -0.30215D-03 0.10794D-03 -0.40980D-04
0.15835D+05 0.12432D-01 -0.23168D-02 0.82946D-03 -0.31503D-03
0.36040D+04 0.62072D-01 -0.11982D-01 0.42923D-02 -0.16302D-02
0.10185D+04 0.22174D+00 -0.45314D-01 0.16436D-01 -0.62527D-02
0.32949D+03 0.50000D+00 -0.12916D+00 0.47889D-01 -0.18264D-01
0.11511D+03 0.48694D+00 -0.18076D+00 0.72403D-01 -0.27895D-01
0.29616D+02 0.71664D-01 0.25756D+00 -0.14351D+00 0.57508D-01
0.12566D+02 -0.23399D-01 0.50000D+00 -0.37658D+00 0.15889D+00
0.36318D+01 0.85699D-02 0.69458D-01 0.29802D+00 -0.15659D+00
0.14582D+01 -0.38731D-02 -0.14730D-01 0.50000D+00 -0.39823D+00
0.24005D+00 0.10498D-02 0.32342D-02 0.33911D-01 0.50000D+00
1 0 0 1 1
0.87574D-01 1.0000000
1 1 1 9 3
0.19863D+04 0.38309D-02 -0.11648D-02 0.25721D-03
0.46937D+03 0.30968D-01 -0.94390D-02 0.21257D-02
0.15056D+03 0.13909D+00 -0.44400D-01 0.98237D-02
0.55982D+02 0.37331D+00 -0.12540D+00 0.28718D-01
0.22468D+02 0.50000D+00 -0.18156D+00 0.39594D-01
0.92988D+01 0.22004D+00 0.68340D-01 -0.15744D-01
0.35786D+01 0.91056D-02 0.50000D+00 -0.14981D+00
0.12800D+01 0.46977D-03 0.37823D+00 -0.73330D-01
0.22979D+00 -0.15633D-03 0.24227D-01 0.50000D+00
1 1 1 1 1
0.59929D-01 1.0000000
1 2 2 6 1
0.10114D+03 0.15123D-01
0.29372D+02 0.98750D-01
0.10425D+02 0.30725D+00
0.39539D+01 0.50000D+00
0.14248D+01 0.49274D+00
0.45276D+00 0.24985D+00
1 2 2 1 1
0.15100D+00 1.0000000
# GERMANIUM
Ge pc-1
6
1 0 0 11 4
0.11318D+06 0.16091D-02 -0.29882D-03 0.10443D-03 -0.43683D-04
0.16990D+05 0.12367D-01 -0.22925D-02 0.80265D-03 -0.33582D-03
0.38666D+04 0.61781D-01 -0.11853D-01 0.41550D-02 -0.17387D-02
0.10927D+04 0.22099D+00 -0.44917D-01 0.15931D-01 -0.66763D-02
0.35351D+03 0.50000D+00 -0.12819D+00 0.46530D-01 -0.19560D-01
0.12355D+03 0.49023D+00 -0.18114D+00 0.70913D-01 -0.30106D-01
0.32032D+02 0.73736D-01 0.24932D+00 -0.13548D+00 0.59872D-01
0.13662D+02 -0.24239D-01 0.50000D+00 -0.36958D+00 0.17275D+00
0.40395D+01 0.91311D-02 0.73179D-01 0.26613D+00 -0.15630D+00
0.16454D+01 -0.42087D-02 -0.15329D-01 0.50000D+00 -0.43899D+00
0.29490D+00 0.12013D-02 0.35190D-02 0.37270D-01 0.50000D+00
1 0 0 1 1
0.11088D+00 1.0000000
1 1 1 9 3
0.22473D+04 0.34886D-02 -0.11025D-02 0.29482D-03
0.53121D+03 0.28370D-01 -0.89682D-02 0.24268D-02
0.17073D+03 0.12903D+00 -0.42733D-01 0.11465D-01
0.63671D+02 0.35559D+00 -0.12345D+00 0.33874D-01
0.25711D+02 0.50000D+00 -0.19017D+00 0.51062D-01
0.10785D+02 0.24614D+00 0.40089D-01 -0.13173D-01
0.41421D+01 0.15642D-01 0.50000D+00 -0.17687D+00
0.15122D+01 -0.31220D-03 0.41330D+00 -0.11862D+00
0.32709D+00 -0.10815D-05 0.33213D-01 0.50000D+00
1 1 1 1 1
0.90090D-01 1.0000000
1 2 2 6 1
0.11703D+03 0.13803D-01
0.34115D+02 0.92468D-01
0.12224D+02 0.29562D+00
0.47119D+01 0.49968D+00
0.17471D+01 0.50000D+00
0.58105D+00 0.24152D+00
1 2 2 1 1
0.19400D+00 1.0000000
# ARSENIC
As pc-1
6
1 0 0 11 4
0.12114D+06 0.16014D-02 -0.29576D-03 0.10140D-03 -0.45365D-04
0.18185D+05 0.12309D-01 -0.22700D-02 0.77942D-03 -0.34873D-03
0.41386D+04 0.61511D-01 -0.11733D-01 0.40355D-02 -0.18064D-02
0.11696D+04 0.22028D+00 -0.44542D-01 0.15490D-01 -0.69417D-02
0.37844D+03 0.50000D+00 -0.12726D+00 0.45346D-01 -0.20398D-01
0.13232D+03 0.49342D+00 -0.18150D+00 0.69643D-01 -0.31622D-01
0.34561D+02 0.75795D-01 0.24134D+00 -0.12826D+00 0.60641D-01
0.14813D+02 -0.25068D-01 0.50000D+00 -0.36367D+00 0.18292D+00
0.44789D+01 0.96693D-02 0.76811D-01 0.23799D+00 -0.15228D+00
0.18463D+01 -0.45072D-02 -0.15719D-01 0.50000D+00 -0.46852D+00
0.35075D+00 0.13260D-02 0.36924D-02 0.39829D-01 0.50000D+00
1 0 0 1 1
0.13453D+00 1.0000000
1 1 1 9 3
0.24413D+04 0.33888D-02 -0.10888D-02 0.28848D-03
0.57722D+03 0.27615D-01 -0.88725D-02 0.23801D-02
0.18566D+03 0.12621D+00 -0.42488D-01 0.11297D-01
0.69319D+02 0.35086D+00 -0.12377D+00 0.33693D-01
0.28057D+02 0.50000D+00 -0.19370D+00 0.51591D-01
0.11817D+02 0.25289D+00 0.33388D-01 -0.11275D-01
0.45589D+01 0.17476D-01 0.50000D+00 -0.17822D+00
0.16934D+01 -0.50283D-03 0.41901D+00 -0.11877D+00
0.38186D+00 0.41556D-04 0.34079D-01 0.50000D+00
1 1 1 1 1
0.10833D+00 1.0000000
1 2 2 6 1
0.13292D+03 0.12767D-01
0.38865D+02 0.87207D-01
0.14032D+02 0.28466D+00
0.54727D+01 0.49522D+00
0.20732D+01 0.50000D+00
0.71314D+00 0.23109D+00
1 2 2 1 1
0.23800D+00 1.0000000
# SELENIUM
Se pc-1
6
1 0 0 11 4
0.12944D+06 0.15937D-02 -0.29265D-03 0.98607D-04 -0.47031D-04
0.19430D+05 0.12250D-01 -0.22471D-02 0.75808D-03 -0.36154D-03
0.44219D+04 0.61243D-01 -0.11612D-01 0.39258D-02 -0.18735D-02
0.12497D+04 0.21958D+00 -0.44160D-01 0.15087D-01 -0.72067D-02
0.40439D+03 0.50000D+00 -0.12631D+00 0.44261D-01 -0.21234D-01
0.14145D+03 0.49666D+00 -0.18182D+00 0.68508D-01 -0.33168D-01
0.37223D+02 0.77924D-01 0.23316D+00 -0.12137D+00 0.61218D-01
0.16032D+02 -0.25914D-01 0.50000D+00 -0.35847D+00 0.19324D+00
0.49561D+01 0.10209D-01 0.80581D-01 0.21196D+00 -0.14708D+00
0.20633D+01 -0.47962D-02 -0.15999D-01 0.50000D+00 -0.49923D+00
0.41256D+00 0.14430D-02 0.38185D-02 0.42145D-01 0.50000D+00
1 0 0 1 1
0.16026D+00 1.0000000
1 1 1 9 3
0.26320D+04 0.33222D-02 -0.10824D-02 0.29261D-03
0.62241D+03 0.27120D-01 -0.88346D-02 0.24255D-02
0.20029D+03 0.12441D+00 -0.42469D-01 0.11521D-01
0.74850D+02 0.34793D+00 -0.12447D+00 0.34732D-01
0.30351D+02 0.50000D+00 -0.19669D+00 0.53334D-01
0.12824D+02 0.25695D+00 0.29496D-01 -0.99363D-02
0.49760D+01 0.18645D-01 0.50000D+00 -0.18706D+00
0.18810D+01 -0.60320D-03 0.42091D+00 -0.11696D+00
0.44229D+00 0.62668D-04 0.34351D-01 0.50000D+00
1 1 1 1 1
0.12697D+00 1.0000000
1 2 2 6 1
0.15025D+03 0.11783D-01
0.44052D+02 0.81943D-01
0.16015D+02 0.27300D+00
0.63117D+01 0.48846D+00
0.24356D+01 0.50000D+00
0.86076D+00 0.22497D+00
1 2 2 1 1
0.28700D+00 1.0000000
# BROMINE
Br pc-1
6
1 0 0 11 4
0.13806D+06 0.15859D-02 -0.28953D-03 0.95979D-04 0.45910D-04
0.20725D+05 0.12191D-01 -0.22241D-02 0.73795D-03 0.35292D-03
0.47167D+04 0.60973D-01 -0.11489D-01 0.38222D-02 0.18295D-02
0.13330D+04 0.21887D+00 -0.43773D-01 0.14706D-01 0.70445D-02
0.43138D+03 0.50000D+00 -0.12533D+00 0.43237D-01 0.20810D-01
0.15096D+03 0.49993D+00 -0.18211D+00 0.67445D-01 0.32754D-01
0.40030D+02 0.80125D-01 0.22476D+00 -0.11464D+00 -0.58022D-01
0.17322D+02 -0.26764D-01 0.50000D+00 -0.35372D+00 -0.19217D+00
0.54781D+01 0.10730D-01 0.84451D-01 0.18760D+00 0.13284D+00
0.22959D+01 -0.50475D-02 -0.16063D-01 0.50000D+00 0.50000D+00
0.47763D+00 0.15430D-02 0.38715D-02 0.44180D-01 -0.47242D+00
1 0 0 1 1
0.18726D+00 1.0000000
1 1 1 9 3
0.28276D+04 0.32658D-02 -0.10782D-02 0.29854D-03
0.66875D+03 0.26697D-01 -0.88116D-02 0.24799D-02
0.21529D+03 0.12289D+00 -0.42509D-01 0.11815D-01
0.80514D+02 0.34552D+00 -0.12527D+00 0.35861D-01
0.32700D+02 0.50000D+00 -0.19955D+00 0.55466D-01
0.13855D+02 0.26020D+00 0.26353D-01 -0.93491D-02
0.54093D+01 0.19634D-01 0.50000D+00 -0.19501D+00
0.20806D+01 -0.67839D-03 0.42180D+00 -0.11858D+00
0.51201D+00 0.77758D-04 0.34863D-01 0.50000D+00
1 1 1 1 1
0.14783D+00 1.0000000
1 2 2 6 1
0.16774D+03 0.11071D-01
0.49296D+02 0.78111D-01
0.18022D+02 0.26461D+00
0.71605D+01 0.48410D+00
0.28040D+01 0.50000D+00
0.10123D+01 0.21909D+00
1 2 2 1 1
0.33700D+00 1.0000000
# KRYPTON
Kr pc-1
6
1 0 0 11 4
0.14705D+06 0.15678D-02 -0.28639D-03 0.93542D-04 0.44796D-04
0.22074D+05 0.12052D-01 -0.22010D-02 0.71931D-03 0.34438D-03
0.50236D+04 0.60304D-01 -0.11366D-01 0.37264D-02 0.17859D-02
0.14198D+04 0.21674D+00 -0.43385D-01 0.14354D-01 0.68836D-02
0.45947D+03 0.49673D+00 -0.12434D+00 0.42291D-01 0.20386D-01
0.16084D+03 0.50000D+00 -0.18239D+00 0.66493D-01 0.32337D-01
0.42985D+02 0.81869D-01 0.21623D+00 -0.10817D+00 -0.54844D-01
0.18685D+02 -0.27443D-01 0.50000D+00 -0.34947D+00 -0.19093D+00
0.60443D+01 0.11157D-01 0.88418D-01 0.16517D+00 0.11916D+00
0.25432D+01 -0.52310D-02 -0.15945D-01 0.50000D+00 0.50000D+00
0.54663D+00 0.16170D-02 0.38663D-02 0.45963D-01 -0.44781D+00
1 0 0 1 1
0.21533D+00 1.0000000
1 1 1 9 3
0.30216D+04 0.32285D-02 -0.10774D-02 0.30538D-03
0.71473D+03 0.26422D-01 -0.88155D-02 0.25401D-02
0.23016D+03 0.12193D+00 -0.42644D-01 0.12136D-01
0.86130D+02 0.34412D+00 -0.12618D+00 0.37005D-01
0.35027D+02 0.50000D+00 -0.20191D+00 0.57526D-01
0.14876D+02 0.26183D+00 0.24874D-01 -0.93722D-02
0.58455D+01 0.20175D-01 0.50000D+00 -0.20253D+00
0.22856D+01 -0.69400D-03 0.42008D+00 -0.11970D+00
0.58570D+00 0.77660D-04 0.35080D-01 0.50000D+00
1 1 1 1 1
0.17095D+00 1.0000000
1 2 2 6 1
0.18659D+03 0.10387D-01
0.54949D+02 0.74298D-01
0.20191D+02 0.25587D+00
0.80806D+01 0.47844D+00
0.32052D+01 0.50000D+00
0.11778D+01 0.21564D+00
1 2 2 1 1
0.39300D+00 1.00000000
# SCANDIUM (12s,9p,6d,1f) -> [5s,3p,2d,1f]
Sc pc-1
7
1 0 0 11 4
0.46097D+05 0.16801D-02 -0.31045D-03 0.10427D-03 -0.45804D-04
0.69207D+04 0.12903D-01 -0.23762D-02 0.79883D-03 -0.35112D-03
0.15752D+04 0.64202D-01 -0.12270D-01 0.41331D-02 -0.18159D-02
0.44504D+03 0.22687D+00 -0.45802D-01 0.15565D-01 -0.68524D-02
0.14366D+03 0.50000D+00 -0.12824D+00 0.44537D-01 -0.19632D-01
0.49826D+02 0.46630D+00 -0.17009D+00 0.62956D-01 -0.28037D-01
0.12081D+02 0.60942D-01 0.28137D+00 -0.13838D+00 0.63819D-01
0.48928D+01 -0.20424D-01 0.50000D+00 -0.35501D+00 0.17247D+00
0.13008D+01 0.80989D-02 0.68068D-01 0.29703D+00 -0.18094D+00
0.54357D+00 -0.41264D-02 -0.17790D-01 0.50000D+00 -0.46274D+00
0.96961D-01 0.12409D-02 0.43168D-02 0.39536D-01 0.50000D+00
1 0 0 1 1
0.38586D-01 1.0000000
1 1 1 8 2
0.74067D+03 0.49118D-02 -0.12764D-02
0.17447D+03 0.38632D-01 -0.10089D-01
0.55373D+02 0.16431D+00 -0.44688D-01
0.20234D+02 0.40636D+00 -0.11620D+00
0.78652D+01 0.50000D+00 -0.15096D+00
0.30838D+01 0.19046D+00 0.83789D-01
0.11488D+01 0.17802D-02 0.50000D+00
0.39011D+00 0.14402D-02 0.32895D+00
1 1 1 1 1
0.78000D-01 1.0000000
1 2 2 5 1
0.28824D+02 0.15986D-01
0.80588D+01 0.92287D-01
0.26663D+01 0.27811D+00
0.94173D+00 0.45725D+00
0.31064D+00 0.50000D+00
1 2 2 1 1
0.93444D-01 1.0000000
1 3 3 1 1
0.931000D+00 1.0000000
# TITANIUM (12s,9p,6d,1f) -> [5s,3p,2d,1f]
Ti pc-1
7
1 0 0 11 4
0.50936D+05 0.16712D-02 -0.30937D-03 0.10566D-03 -0.43149D-04
0.76471D+04 0.12836D-01 -0.23686D-02 0.80991D-03 -0.33089D-03
0.17406D+04 0.63898D-01 -0.12233D-01 0.41902D-02 -0.17115D-02
0.49177D+03 0.22615D+00 -0.45751D-01 0.15819D-01 -0.64730D-02
0.15879D+03 0.50000D+00 -0.12839D+00 0.45371D-01 -0.18597D-01
0.55129D+02 0.46917D+00 -0.17166D+00 0.64789D-01 -0.26820D-01
0.13483D+02 0.62437D-01 0.27780D+00 -0.14031D+00 0.60178D-01
0.55039D+01 -0.20885D-01 0.50000D+00 -0.36133D+00 0.16367D+00
0.14846D+01 0.81630D-02 0.68150D-01 0.30232D+00 -0.17289D+00
0.61682D+00 -0.40607D-02 -0.17164D-01 0.50000D+00 -0.42914D+00
0.10679D+00 0.11820D-02 0.40304D-02 0.37362D-01
1 0 0 1 1
0.41697D-01 1.0000000
1 1 1 8 2
0.82565D+03 0.48606D-02 -0.12854D-02
0.19457D+03 0.38324D-01 -0.10193D-01
0.61820D+02 0.16380D+00 -0.45384D-01
0.22628D+02 0.40710D+00 -0.11890D+00
0.88254D+01 0.50000D+00 -0.15349D+00
0.34692D+01 0.18735D+00 0.90834D-01
0.13084D+01 0.10665D-02 0.50000D+00
0.44821D+00 0.15748D-02 0.32095D+00
1 1 1 1 1
0.90000D-01 1.0000000
1 2 2 5 1
0.36191D+02 0.15178D-01
0.10203D+02 0.91318D-01
0.34312D+01 0.28210D+00
0.12439D+01 0.47267D+00
0.42753D+00 0.50000D+00
1 2 2 1 1
0.13088D+00 1.0000000
1 3 3 1 1
1.025000D+00 1.0000000
# VANADIUM (12s,9p,6d,1f) -> [5s,3p,2d,1f]
V pc-1
7
1 0 0 11 4
0.56021D+05 0.16631D-02 -0.30835D-03 0.10658D-03 -0.43198D-04
0.84104D+04 0.12774D-01 -0.23614D-02 0.81729D-03 -0.33141D-03
0.19143D+04 0.63621D-01 -0.12198D-01 0.42283D-02 -0.17142D-02
0.54087D+03 0.22548D+00 -0.45700D-01 0.15999D-01 -0.64978D-02
0.17469D+03 0.50000D+00 -0.12853D+00 0.45988D-01 -0.18711D-01
0.60705D+02 0.47179D+00 -0.17308D+00 0.66269D-01 -0.27232D-01
0.14963D+02 0.63791D-01 0.27467D+00 -0.14162D+00 0.60326D-01
0.61493D+01 -0.21278D-01 0.50000D+00 -0.36567D+00 0.16444D+00
0.16787D+01 0.82046D-02 0.68191D-01 0.30531D+00 -0.17286D+00
0.69217D+00 -0.40035D-02 -0.16641D-01 0.50000D+00 -0.42545D+00
0.11834D+00 0.11382D-02 0.38216D-02 0.36270D-01 0.50000D+00
1 0 0 1 1
0.45042D-01 1.0000000
1 1 1 8 2
0.91263D+03 0.48403D-02 -0.12972D-02
0.21515D+03 0.38235D-01 -0.10314D-01
0.68419D+02 0.16406D+00 -0.46113D-01
0.25078D+02 0.40897D+00 -0.12147D+00
0.98054D+01 0.50000D+00 -0.15528D+00
0.38576D+01 0.18332D+00 0.99152D-01
0.14678D+01 0.22075D-03 0.50000D+00
0.50494D+00 0.17067D-02 0.31456D+00
1 1 1 1 1
0.10100D+00 1.0000000
1 2 2 5 1
0.42114D+02 0.15285D-01
0.11937D+02 0.93427D-01
0.40535D+01 0.28907D+00
0.14829D+01 0.48212D+00
0.51467D+00 0.50000D+00
1 2 2 1 1
0.15805D+00 1.0000000
1 3 3 1 1
1.127000D+00 1.0000000
# CHROMIUM (12s,9p,6d,1f) -> [5s,3p,2d,1f]
Cr pc-1
7
1 0 0 11 4
0.61342D+05 0.16558D-02 -0.30748D-03 0.10737D-03 -0.43371D-04
0.92093D+04 0.12719D-01 -0.23551D-02 0.82365D-03 -0.33286D-03
0.20961D+04 0.63371D-01 -0.12168D-01 0.42611D-02 -0.17216D-02
0.59227D+03 0.22488D+00 -0.45657D-01 0.16156D-01 -0.65394D-02
0.19134D+03 0.50000D+00 -0.12867D+00 0.46532D-01 -0.18869D-01
0.66546D+02 0.47416D+00 -0.17437D+00 0.67598D-01 -0.27688D-01
0.16518D+02 0.64994D-01 0.27205D+00 -0.14286D+00 0.60681D-01
0.68267D+01 -0.21602D-01 0.50000D+00 -0.36925D+00 0.16543D+00
0.18813D+01 0.82213D-02 0.68119D-01 0.30824D+00 -0.17326D+00
0.76988D+00 -0.39429D-02 -0.16178D-01 0.50000D+00 -0.42327D+00
0.13007D+00 0.10981D-02 0.36455D-02 0.35372D-01 0.50000D+00
1 0 0 1 1
0.48340D-01 1.0000000
1 1 1 8 2
0.10037D+04 0.48250D-02 -0.13074D-02
0.23670D+03 0.38176D-01 -0.10420D-01
0.75332D+02 0.16437D+00 -0.46757D-01
0.27647D+02 0.41083D+00 -0.12375D+00
0.10833D+02 0.50000D+00 -0.15671D+00
0.42639D+01 0.17965D+00 0.10700D+00
0.16324D+01 -0.50012D-03 0.50000D+00
0.56312D+00 0.18135D-02 0.30920D+00
1 1 1 1 1
0.11300D+00 1.0000000
1 2 2 5 1
0.47803D+02 0.15631D-01
0.13607D+02 0.96382D-01
0.46543D+01 0.29741D+00
0.17104D+01 0.49093D+00
0.59548D+00 0.50000D+00
1 2 2 1 1
0.18222D+00 1.0000000
1 3 3 1 1
1.240000D+00 1.0000000
# MANGANESE (12s,9p,6d,1f) -> [5s,3p,2d,1f]
Mn pc-1
7
1 0 0 11 4
0.66883D+05 0.16496D-02 -0.30694D-03 0.10832D-03 -0.42848D-04
0.10041D+05 0.12673D-01 -0.23515D-02 0.83125D-03 -0.32896D-03
0.22854D+04 0.63161D-01 -0.12151D-01 0.43002D-02 -0.17015D-02
0.64577D+03 0.22438D+00 -0.45653D-01 0.16334D-01 -0.64744D-02
0.20867D+03 0.50000D+00 -0.12891D+00 0.47126D-01 -0.18716D-01
0.72632D+02 0.47613D+00 -0.17555D+00 0.68935D-01 -0.27651D-01
0.18137D+02 0.65974D-01 0.27037D+00 -0.14464D+00 0.60165D-01
0.75308D+01 -0.21827D-01 0.50000D+00 -0.37274D+00 0.16353D+00
0.20877D+01 0.81889D-02 0.67731D-01 0.31332D+00 -0.17208D+00
0.84772D+00 -0.38622D-02 -0.15724D-01 0.50000D+00 -0.41451D+00
0.14062D+00 0.10537D-02 0.34788D-02 0.34371D-01 0.50000D+00
1 0 0 1 1
0.51188D-01 1.0000000
1 1 1 8 2
0.10996D+04 0.48064D-02 -0.13142D-02
0.25940D+03 0.38093D-01 -0.10500D-01
0.82614D+02 0.16457D+00 -0.47279D-01
0.30354D+02 0.41239D+00 -0.12570D+00
0.11916D+02 0.50000D+00 -0.15785D+00
0.46921D+01 0.17653D+00 0.11397D+00
0.18031D+01 -0.10643D-02 0.50000D+00
0.62276D+00 0.18879D-02 0.30505D+00
1 1 1 1 1
0.12500D+00 1.0000000
1 2 2 5 1
0.54249D+02 0.15643D-01
0.15506D+02 0.97445D-01
0.53408D+01 0.30131D+00
0.19744D+01 0.49562D+00
0.69159D+00 0.50000D+00
1 2 2 1 1
0.21227D+00 1.0000000
1 3 3 1 1
1.364000D+00 1.0000000
# IRON (12s,9p,6d,1f) -> [5s,3p,2d,1f]
Fe pc-1
7
1 0 0 11 4
0.72674D+05 0.16437D-02 -0.30640D-03 0.10907D-03 -0.41589D-04
0.10910D+05 0.12628D-01 -0.23476D-02 0.83726D-03 -0.31939D-03
0.24832D+04 0.62961D-01 -0.12134D-01 0.43315D-02 -0.16520D-02
0.70169D+03 0.22391D+00 -0.45643D-01 0.16480D-01 -0.62966D-02
0.22679D+03 0.50000D+00 -0.12912D+00 0.47631D-01 -0.18235D-01
0.78995D+02 0.47803D+00 -0.17667D+00 0.70110D-01 -0.27113D-01
0.19831D+02 0.66916D-01 0.26883D+00 -0.14609D+00 0.58629D-01
0.82696D+01 -0.22057D-01 0.50000D+00 -0.37577D+00 0.15885D+00
0.23063D+01 0.81784D-02 0.67463D-01 0.31704D+00 -0.16754D+00
0.93170D+00 -0.37941D-02 -0.15317D-01 0.50000D+00 -0.39911D+00
0.15024D+00 0.10133D-02 0.33196D-02 0.33172D-01 0.50000D+00
1 0 0 1 1
0.54170D-01 1.0000000
1 1 1 8 2
0.12020D+04 0.47750D-02 -0.13166D-02
0.28364D+03 0.37903D-01 -0.10540D-01
0.90406D+02 0.16429D+00 -0.47628D-01
0.33260D+02 0.41298D+00 -0.12720D+00
0.13085D+02 0.50000D+00 -0.15904D+00
0.51607D+01 0.17479D+00 0.11869D+00
0.19893D+01 -0.13337D-02 0.50000D+00
0.68911D+00 0.19180D-02 0.30103D+00
1 1 1 1 1
0.13800D+00 1.0000000
1 2 2 5 1
0.59117D+02 0.16422D-01
0.16934D+02 0.10218D+00
0.58526D+01 0.31138D+00
0.21589D+01 0.50000D+00
0.75023D+00 0.49302D+00
1 2 2 1 1
0.22643D+00 1.0000000
1 3 3 1 1
1.500000D+00 1.0000000
# COBALT (12s,9p,6d,1f) -> [5s,3p,2d,1f]
Co pc-1
7
1 0 0 11 4
0.78699D+05 0.16384D-02 -0.30577D-03 0.10972D-03 -0.40551D-04
0.11815D+05 0.12588D-01 -0.23431D-02 0.84247D-03 -0.31152D-03
0.26890D+04 0.62780D-01 -0.12113D-01 0.43583D-02 -0.16112D-02
0.75987D+03 0.22347D+00 -0.45614D-01 0.16607D-01 -0.61508D-02
0.24565D+03 0.50000D+00 -0.12925D+00 0.48073D-01 -0.17840D-01
0.85621D+02 0.47972D+00 -0.17761D+00 0.71172D-01 -0.26684D-01
0.21612D+02 0.67745D-01 0.26708D+00 -0.14723D+00 0.57311D-01
0.90441D+01 -0.22202D-01 0.50000D+00 -0.37836D+00 0.15489D+00
0.25329D+01 0.81277D-02 0.67171D-01 0.32049D+00 -0.16355D+00
0.10173D+01 -0.37108D-02 -0.14949D-01 0.50000D+00 -0.38609D+00
0.15937D+00 0.96929D-03 0.31734D-02 0.32125D-01 0.50000D+00
1 0 0 1 1
0.56766D-01 1.0000000
1 1 1 8 2
0.13093D+04 0.47440D-02 -0.13174D-02
0.30905D+03 0.37714D-01 -0.10566D-01
0.98576D+02 0.16398D+00 -0.47907D-01
0.36310D+02 0.41343D+00 -0.12848D+00
0.14314D+02 0.50000D+00 -0.16009D+00
0.56545D+01 0.17339D+00 0.12274D+00
0.21834D+01 -0.15052D-02 0.50000D+00
0.75723D+00 0.19266D-02 0.29839D+00
1 1 1 1 1
0.15100D+00 1.0000000
1 2 2 5 1
0.65359D+02 0.16567D-01
0.18770D+02 0.10363D+00
0.65162D+01 0.31428D+00
0.24082D+01 0.50000D+00
0.83633D+00 0.48889D+00
1 2 2 1 1
0.25129D+00 1.0000000
1 3 3 1 1
1.650000D+00 1.0000000
# NICKEL (12s,9p,6d,1f) -> [5s,3p,2d,1f]
Ni pc-1
7
1 0 0 11 4
0.84924D+05 0.16342D-02 -0.30583D-03 0.11055D-03 -0.39628D-04
0.12749D+05 0.12557D-01 -0.23437D-02 0.84906D-03 -0.30449D-03
0.29017D+04 0.62636D-01 -0.12118D-01 0.43924D-02 -0.15749D-02
0.82002D+03 0.22313D+00 -0.45670D-01 0.16758D-01 -0.60196D-02
0.26515D+03 0.50000D+00 -0.12963D+00 0.48580D-01 -0.17485D-01
0.92480D+02 0.48110D+00 -0.17864D+00 0.72246D-01 -0.26271D-01
0.23432D+02 0.68416D-01 0.26693D+00 -0.14921D+00 0.56353D-01
0.98372D+01 -0.22360D-01 0.50000D+00 -0.38082D+00 0.15112D+00
0.27655D+01 0.80967D-02 0.66637D-01 0.32539D+00 -0.16061D+00
0.11044D+01 -0.36445D-02 -0.14562D-01 0.50000D+00 -0.37418D+00
0.16880D+00 0.93297D-03 0.30326D-02 0.31142D-01 0.50000D+00
1 0 0 1 1
0.59341D-01 1.0000000
1 1 1 8 2
0.14204D+04 0.47199D-02 -0.13190D-02
0.33535D+03 0.37579D-01 -0.10600D-01
0.10702D+03 0.16387D+00 -0.48207D-01
0.39460D+02 0.41416D+00 -0.12977D+00
0.15581D+02 0.50000D+00 -0.16094D+00
0.61606D+01 0.17172D+00 0.12707D+00
0.23825D+01 -0.17461D-02 0.50000D+00
0.82706D+00 0.19509D-02 0.29581D+00
1 1 1 1 1
0.16500D+00 1.0000000
1 2 2 5 1
0.71754D+02 0.16731D-01
0.20656D+02 0.10506D+00
0.71983D+01 0.31711D+00
0.26637D+01 0.50000D+00
0.92414D+00 0.48492D+00
1 2 2 1 1
0.27627D+00 1.0000000
1 3 3 1 1
1.815000D+00 1.0000000
# COPPER (12s,9p,6d,1f) -> [5s,3p,2d,1f]
Cu pc-1
7
1 0 0 11 4
0.91409D+05 0.16300D-02 -0.30554D-03 0.11114D-03 -0.39027D-04
0.13723D+05 0.12525D-01 -0.23416D-02 0.85377D-03 -0.29994D-03
0.31233D+04 0.62490D-01 -0.12110D-01 0.44167D-02 -0.15514D-02
0.88266D+03 0.22278D+00 -0.45677D-01 0.16872D-01 -0.59371D-02
0.28546D+03 0.50000D+00 -0.12984D+00 0.48976D-01 -0.17269D-01
0.99624D+02 0.48248D+00 -0.17951D+00 0.73167D-01 -0.26065D-01
0.25346D+02 0.69085D-01 0.26606D+00 -0.15052D+00 0.55702D-01
0.10671D+02 -0.22486D-01 0.50000D+00 -0.38278D+00 0.14871D+00
0.30093D+01 0.80622D-02 0.66289D-01 0.32868D+00 -0.15845D+00
0.11957D+01 -0.35853D-02 -0.14265D-01 0.50000D+00 -0.36637D+00
0.17913D+00 0.90153D-03 0.29219D-02 0.30391D-01 0.50000D+00
1 0 0 1 1
0.62125D-01 1.0000000
1 1 1 8 2
0.15362D+04 0.46971D-02 -0.13200D-02
0.36275D+03 0.37447D-01 -0.10626D-01
0.11583D+03 0.16374D+00 -0.48461D-01
0.42750D+02 0.41477D+00 -0.13090D+00
0.16905D+02 0.50000D+00 -0.16170D+00
0.66911D+01 0.17032D+00 0.13087D+00
0.25902D+01 -0.19212D-02 0.50000D+00
0.89956D+00 0.19650D-02 0.29368D+00
1 1 1 1 1
0.18000D+00 1.0000000
1 2 2 5 1
0.78275D+02 0.16924D-01
0.22581D+02 0.10654D+00
0.78947D+01 0.31999D+00
0.29232D+01 0.50000D+00
0.10128D+01 0.48091D+00
1 2 2 1 1
0.30110D+00 1.0000000
1 3 3 1 1
1.997000D+00 1.0000000
# ZINC (12s,9p,6d,1f) -> [5s,3p,2d,1f]
Zn pc-1
7
1 0 0 11 4
0.98135D+05 0.16259D-02 -0.30532D-03 0.11176D-03 -0.38485D-04
0.14732D+05 0.12494D-01 -0.23401D-02 0.85878D-03 -0.29585D-03
0.33530D+04 0.62354D-01 -0.12105D-01 0.44428D-02 -0.15302D-02
0.94758D+03 0.22246D+00 -0.45695D-01 0.16992D-01 -0.58632D-02
0.30650D+03 0.50000D+00 -0.13008D+00 0.49386D-01 -0.17076D-01
0.10703D+03 0.48373D+00 -0.18033D+00 0.74083D-01 -0.25880D-01
0.27325D+02 0.69671D-01 0.26558D+00 -0.15204D+00 0.55185D-01
0.11533D+02 -0.22586D-01 0.50000D+00 -0.38467D+00 0.14643D+00
0.32584D+01 0.80172D-02 0.65841D-01 0.33273D+00 -0.15675D+00
0.12881D+01 -0.35255D-02 -0.13986D-01 0.50000D+00 -0.35909D+00
0.18909D+00 0.87137D-03 0.28200D-02 0.29673D-01 0.50000D+00
1 0 0 1 1
0.64711D-01 1.0000000
1 1 1 8 2
0.16561D+04 0.46784D-02 -0.13210D-02
0.39114D+03 0.37340D-01 -0.10651D-01
0.12496D+03 0.16366D+00 -0.48692D-01
0.46161D+02 0.41541D+00 -0.13192D+00
0.18279D+02 0.50000D+00 -0.16230D+00
0.72405D+01 0.16895D+00 0.13446D+00
0.28042D+01 -0.20832D-02 0.50000D+00
0.97365D+00 0.19749D-02 0.29197D+00
1 1 1 1 1
0.19500D+00 1.0000000
1 2 2 5 1
0.85370D+02 0.16998D-01
0.24679D+02 0.10737D+00
0.86558D+01 0.32179D+00
0.32094D+01 0.50000D+00
0.11121D+01 0.47833D+00
1 2 2 1 1
0.32984D+00 1.0000000
1 3 3 1 1
2.196000D+00 1.0000000
#
# pc-2 EMSL Basis Set Exchange Library 1/23/17 10:00 AM
# Elements References
# -------- ----------
# H C N O F: Frank Jensen, Polarization consistent basis sets: Principles, J. Chem. Phys. 115, 9113 (2001).
# H C N O F: Frank Jensen, Polarization consistent basis sets. II. Estimating the Kohn-Sham basis set limit, J. Chem. Phys. 116, 7372 (2002).
# Si P S Cl: Frank Jensen, Trygve Helgaker, Polarization consistent basis sets. V. The elements Si-Cl, J. Chem. Phys. 121, 3463 (2004).
# He Li Be B Ne Na Mg Al Ar: Frank Jensen, Polarization consistent basis sets. VI. The elements He, Li, Be, B, Ne, Na, Mg, Al, Ar, J. Phys. Chem. A 111 (44), 11198 -11204, 2007
# K Ca Ga Ge As Se Br Kr: Frank Jensen, Polarization Consistent Basis Sets. VII. The Elements K, Ca, Ga, Ge, As, Se, Br and Kr, J. Chem. Phys. 136, 094110 (2012).
# Sc Ti V Cr Mn Fe Co Ni Cu Zn: Frank Jensen, Polarization Consistent Basis Sets. VIII. The Transition Metals Sc-Zn, J. Chem. Phys. 138, 014107 (2013).
#
# HYDROGEN
H pc-2
6
1 0 0 4 1
75.42300000 0.00240650
11.35000000 0.01848700
2.59930000 0.08974200
0.73513000 0.28111000
1 0 0 1 1
0.23167000 1.00000000
1 0 0 1 1
0.07414700 1.00000000
1 1 1 1 1
1.60000000 1.00000000
1 1 1 1 1
0.45000000 1.00000000
1 2 2 1 1
1.25000000 1.00000000
# HELIUM
He pc-2
6
1 0 0 4 1
221.77000000 0.00144090
33.37500000 0.01089400
7.61140000 0.05018900
2.10890000 0.14290000
1 0 0 1 1
0.62878000 1.00000000
1 0 0 1 1
0.18469000 1.00000000
1 1 1 1 1
2.40000000 1.00000000
1 1 1 1 1
0.68000000 1.00000000
1 2 2 1 1
1.80000000 1.00000000
# LITHIUM
Li pc-2
6
1 0 0 8 2
1502.50000000 0.00076137 0.00000000
225.51000000 0.00587120 0.00002104
51.37500000 0.02974300 -0.00012177
14.54700000 0.10959000 -0.00010088
4.66450000 0.28000000 -0.00844260
1.60080000 0.44163000 -0.02439400
0.55262000 0.29922000 -0.09071800
0.10366000 0.00000000 0.30659000
1 0 0 1 1
0.04744200 1.00000000
1 0 0 1 1
0.01979000 1.00000000
1 1 1 3 1
5.30000000 0.00554503
1.15000000 0.05509120
0.29000000 0.08756150
1 1 1 1 1
0.09000000 1.00000000
1 2 2 1 1
0.26000000 1.00000000
# BERYLLIUM
Be pc-2
6
1 0 0 8 2
3067.30000000 0.00032683 0.00000000
460.24000000 0.00252340 0.00000139
104.80000000 0.01286700 -0.00003643
29.65700000 0.04860700 -0.00033196
9.53650000 0.13111000 -0.00366180
3.31060000 0.22124000 -0.01754000
1.18040000 0.16345000 -0.04090500
0.26871000 0.00000000 0.11357000
1 0 0 1 1
0.11774000 1.00000000
1 0 0 1 1
0.04468500 1.00000000
1 1 1 3 1
8.24000000 0.01114710
1.79000000 0.08054940
0.45000000 0.25574400
1 1 1 1 1
0.14000000 1.00000000
1 2 2 1 1
0.39000000 1.00000000
# BORON
B pc-2
9
1 0 0 8 2
5220.40000000 0.00059530 0.00000000
783.19000000 0.00459910 0.00000166
178.31000000 0.02353000 -0.00006852
50.46900000 0.09001500 -0.00068751
16.28500000 0.24988000 -0.00736900
5.68850000 0.44237000 -0.03709800
2.04950000 0.34536000 -0.08698600
0.51473000 0.00000000 0.21361000
1 0 0 1 1
0.21556000 1.00000000
1 0 0 1 1
0.07745700 1.00000000
1 1 1 4 1
21.81000000 0.00588410
4.89300000 0.04179800
1.39760000 0.15567000
0.47747000 0.35997000
1 1 1 1 1
0.16419000 1.00000000
1 1 1 1 1
0.05400400 1.00000000
1 2 2 1 1
1.05000000 1.00000000
1 2 2 1 1
0.35000000 1.00000000
1 3 3 1 1
0.87000000 1.00000000
# CARBON
C pc-2
9
1 0 0 8 2
7857.10000000 0.00056825 0.00000000
1178.70000000 0.00439150 -0.00000059
268.32000000 0.02250400 -0.00006275
75.94800000 0.08665300 -0.00075773
24.55900000 0.24405000 -0.00733080
8.62120000 0.44148000 -0.03893200
3.12780000 0.35332000 -0.08890800
0.82202000 0.00000000 0.21689000
1 0 0 1 1
0.33017000 1.00000000
1 0 0 1 1
0.11463000 1.00000000
1 1 1 4 1
33.77500000 0.00602940
7.67660000 0.04322800
2.23570000 0.16301000
0.76447000 0.36504000
1 1 1 1 1
0.26232000 1.00000000
1 1 1 1 1
0.08463800 1.00000000
1 2 2 1 1
1.40000000 1.00000000
1 2 2 1 1
0.45000000 1.00000000
1 3 3 1 1
0.95000000 1.00000000
# NITROGEN
N pc-2
9
1 0 0 8 2
11101.00000000 0.00054570 0.00000000
1665.30000000 0.00421810 -0.00000150
379.08000000 0.02164500 -0.00005875
107.30000000 0.08377600 -0.00077453
34.74700000 0.23881000 -0.00721610
12.24900000 0.43994000 -0.03933800
4.47430000 0.36364000 -0.09061100
1.24040000 0.00000000 0.19882000
1 0 0 1 1
0.48743000 1.00000000
1 0 0 1 1
0.16484000 1.00000000
1 1 1 4 1
47.93400000 0.00617060
10.99900000 0.04426000
3.24720000 0.16825000
1.11140000 0.36848000
1 1 1 1 1
0.37988000 1.00000000
1 1 1 1 1
0.12068000 1.00000000
1 2 2 1 1
1.80000000 1.00000000
1 2 2 1 1
0.55000000 1.00000000
1 3 3 1 1
1.02000000 1.00000000
# OXYGEN
O pc-2
9
1 0 0 8 2
14782.00000000 0.00053519 0.00000000
2217.30000000 0.00413750 -0.00000193
504.74000000 0.02124500 -0.00005796
142.87000000 0.08245300 -0.00079494
46.30000000 0.23671000 -0.00731250
16.33700000 0.44039000 -0.04057400
5.98280000 0.36465000 -0.09159400
1.67180000 0.00000000 0.20940000
1 0 0 1 1
0.64662000 1.00000000
1 0 0 1 1
0.21669000 1.00000000
1 1 1 4 1
60.42400000 0.00689490
13.93500000 0.04900500
4.15310000 0.18255000
1.41580000 0.37633000
1 1 1 1 1
0.47549000 1.00000000
1 1 1 1 1
0.14529000 1.00000000
1 2 2 1 1
2.20000000 1.00000000
1 2 2 1 1
0.65000000 1.00000000
1 3 3 1 1
1.10000000 1.00000000
# FLUORINE
F pc-2
9
1 0 0 8 2
19127.00000000 0.00052250 0.00000000
2868.90000000 0.00404000 -0.00000226
653.04000000 0.02075900 -0.00005664
184.85000000 0.08080000 -0.00079782
59.94900000 0.23362000 -0.00727130
21.19000000 0.43965000 -0.04083100
7.78460000 0.37041000 -0.09293100
2.23050000 0.00000000 0.20228000
1 0 0 1 1
0.85409000 1.00000000
1 0 0 1 1
0.28336000 1.00000000
1 1 1 4 1
77.63900000 0.00703130
17.96500000 0.05013700
5.40050000 0.18553000
1.84230000 0.37546000
1 1 1 1 1
0.61532000 1.00000000
1 1 1 1 1
0.18489000 1.00000000
1 2 2 1 1
2.80000000 1.00000000
1 2 2 1 1
0.80000000 1.00000000
1 3 3 1 1
1.20000000 1.00000000
# NEON
Ne pc-2
9
1 0 0 8 2
23880.00000000 0.00025835 0.00000000
3581.70000000 0.00199770 -0.00000765
815.27000000 0.01026900 -0.00013638
230.77000000 0.04003600 -0.00206690
74.88400000 0.11619000 -0.01814000
26.51800000 0.21959000 -0.10379000
9.76920000 0.18608000 -0.23283000
2.83050000 0.00000000 0.50798000
1 0 0 1 1
1.07400000 1.00000000
1 0 0 1 1
0.35400000 1.00000000
1 1 1 4 1
97.10600000 0.00356680
22.54300000 0.02546700
6.81730000 0.09401600
2.32630000 0.18796000
1 1 1 1 1
0.77425000 1.00000000
1 1 1 1 1
0.23026000 1.00000000
1 2 2 1 1
3.00000000 1.00000000
1 2 2 1 1
0.85000000 1.00000000
1 3 3 1 1
1.30000000 1.00000000
# SODIUM
Na pc-2
7
1 0 0 11 3
64474.00000000 0.00019020 0.00000000 0.00000000
9667.50000000 0.00147490 0.00000000 0.00000000
2200.80000000 0.00767780 -0.00001388 0.00000450
623.26000000 0.03133300 -0.00014242 0.00005447
203.12000000 0.10269000 -0.00181590 0.00061058
72.94400000 0.25598000 -0.01209300 0.00417240
28.02600000 0.41517000 -0.05682300 0.01823100
11.05500000 0.30473000 -0.10110000 0.02901700
3.54900000 0.04114600 0.22498000 -0.05293200
1.40820000 0.00000000 0.51711000 0.16965000
0.51148000 0.00000000 0.00000000 0.88478000
1 0 0 1 1
0.06953400 1.00000000
1 0 0 1 1
0.02512000 1.00000000
1 1 1 7 1
230.53000000 0.00254200
54.20100000 0.01976800
17.40200000 0.08348000
6.31520000 0.23282000
2.40840000 0.38216000
0.90249000 0.37985000
0.31450000 0.16287000
1 1 1 1 1
0.12100000 1.00000000
1 1 1 1 1
0.03900000 1.00000000
1 2 2 1 1
0.24000000 1.00000000
# MAGNESIUM
Mg pc-2
7
1 0 0 11 3
81017.00000000 0.00008905 0.00000000 0.00000000
12143.00000000 0.00069088 -0.00000052 0.00000000
2763.80000000 0.00359990 -0.00000408 -0.00001191
782.58000000 0.01472100 -0.00008248 -0.00014781
255.03000000 0.04857200 -0.00070727 -0.00168720
91.62300000 0.12279000 -0.00549130 -0.01186400
35.24500000 0.20506000 -0.02385900 -0.05598300
13.96000000 0.15913000 -0.04982700 -0.11311000
4.74220000 0.02509900 0.08349700 0.18789000
1.92840000 0.00000000 0.19563000 0.71752000
0.72424000 0.00000000 0.00000000 0.53956000
1 0 0 1 1
0.12353000 1.00000000
1 0 0 1 1
0.04303200 1.00000000
1 1 1 7 1
309.05000000 0.00111300
72.89400000 0.00875690
23.49400000 0.03825400
8.56190000 0.11095000
3.30680000 0.19174000
1.26940000 0.19457000
0.46106000 0.07820400
1 1 1 1 1
0.17700000 1.00000000
1 1 1 1 1
0.05700000 1.00000000
1 2 2 1 1
0.30000000 1.00000000
# ALUMINUM
Al pc-2
9
1 0 0 11 3
99741.00000000 0.00016809 0.00000000 0.00000000
14949.00000000 0.00130410 -0.00000048 0.00000000
3402.50000000 0.00679790 -0.00000205 -0.00000556
963.53000000 0.02784000 -0.00005573 -0.00006905
314.05000000 0.09235800 -0.00041853 -0.00079085
112.88000000 0.23633000 -0.00348130 -0.00564140
43.47400000 0.40484000 -0.01486400 -0.02728800
17.29200000 0.32992000 -0.03401200 -0.05953800
6.16220000 0.05852100 0.04389600 0.07239300
2.52260000 0.00000000 0.11958000 0.41226000
0.96874000 0.00000000 0.00000000 0.39165000
1 0 0 1 1
0.19251000 1.00000000
1 0 0 1 1
0.06781300 1.00000000
1 1 1 8 2
579.71000000 0.00105610 0.00000000
137.54000000 0.00863350 0.00002967
44.06700000 0.04322700 -0.00010593
16.14800000 0.14168000 -0.00017370
6.48880000 0.30352000 -0.00443150
2.66320000 0.40389000 -0.00441340
1.07920000 0.28642000 -0.00107230
0.39771000 0.00000000 0.17650000
1 1 1 1 1
0.13475000 1.00000000
1 1 1 1 1
0.04218500 1.00000000
1 2 2 1 1
1.47000000 1.00000000
1 2 2 1 1
0.33000000 1.00000000
1 3 3 1 1
0.48000000 1.00000000
# SILICON
Si pc-2
9
1 0 0 11 3
120040.00000000 0.00016075 0.00000000 0.00000000
17991.00000000 0.00124720 -0.00000068 0.00000000
4094.80000000 0.00650400 -0.00000211 -0.00000399
1159.60000000 0.02666500 -0.00006916 -0.00005020
378.00000000 0.08881600 -0.00048080 -0.00057553
135.93000000 0.22932000 -0.00416940 -0.00415240
52.41100000 0.40025000 -0.01767400 -0.02043700
20.92700000 0.33828000 -0.04289100 -0.04699800
7.71300000 0.06551200 0.04536800 0.04398600
3.16040000 0.00000000 0.13904000 0.33957000
1.23480000 0.00000000 0.00000000 0.35038000
1 0 0 1 1
0.26775000 1.00000000
1 0 0 1 1
0.09406700 1.00000000
1 1 1 8 2
677.13000000 0.00109250 0.00000000
160.67000000 0.00896010 0.00000790
51.58500000 0.04474400 -0.00013613
18.94800000 0.14748000 -0.00090378
7.61630000 0.31480000 -0.00558630
3.13170000 0.41339000 -0.01014100
1.27030000 0.26440000 0.01866100
0.43332000 0.00000000 0.28890000
1 1 1 1 1
0.16088000 1.00000000
1 1 1 1 1
0.05488300 1.00000000
1 2 2 1 1
1.68000000 1.00000000
1 2 2 1 1
0.38000000 1.00000000
1 3 3 1 1
0.54000000 1.00000000
# PHOSPHOROUS
P pc-2
9
1 0 0 11 3
145680.00000000 0.00015016 0.00000000 0.00000000
21836.00000000 0.00116500 -0.00000105 0.00000000
4969.90000000 0.00607980 -0.00000168 -0.00000249
1407.30000000 0.02496800 -0.00008760 -0.00003095
458.78000000 0.08363700 -0.00052745 -0.00035776
165.08000000 0.21863000 -0.00495750 -0.00261230
63.74400000 0.39234000 -0.02053500 -0.01320400
25.59800000 0.35038000 -0.05503000 -0.03284800
9.93070000 0.07728700 0.04158300 0.01818200
3.96860000 0.00000000 0.17029000 0.25722000
1.55650000 0.00000000 0.00000000 0.30682000
1 0 0 1 1
0.35404000 1.00000000
1 0 0 1 1
0.12394000 1.00000000
1 1 1 8 2
826.23000000 0.00102250 0.00000000
196.02000000 0.00844720 0.00000411
62.95100000 0.04266400 -0.00015057
23.22200000 0.14239000 -0.00111410
9.38850000 0.31059000 -0.00649420
3.89970000 0.41672000 -0.01246900
1.60480000 0.26618000 0.02345800
0.56053000 0.00000000 0.32270000
1 1 1 1 1
0.21175000 1.00000000
1 1 1 1 1
0.07348600 1.00000000
1 2 2 1 1
1.89000000 1.00000000
1 2 2 1 1
0.43000000 1.00000000
1 3 3 1 1
0.60000000 1.00000000
# SULFUR
S pc-2
9
1 0 0 11 3
172030.00000000 0.00014353 0.00000000 0.00000000
25783.00000000 0.00111370 -0.00000119 0.00000000
5868.20000000 0.00581430 -0.00000123 -0.00000220
1661.70000000 0.02390300 -0.00009048 -0.00002837
541.75000000 0.08035400 -0.00050105 -0.00032591
195.01000000 0.21175000 -0.00495100 -0.00241310
75.39600000 0.38664000 -0.02025200 -0.01235200
30.40700000 0.35747000 -0.05738800 -0.03211900
12.12100000 0.08613100 0.03484700 0.01161100
4.77770000 0.00000000 0.16833000 0.25542000
1.89060000 0.00000000 0.00000000 0.31384000
1 0 0 1 1
0.44686000 1.00000000
1 0 0 1 1
0.15621000 1.00000000
1 1 1 8 2
968.12000000 0.00100480 0.00000000
229.70000000 0.00833130 -0.00000807
73.83300000 0.04226000 -0.00016943
27.31200000 0.14206000 -0.00152430
11.07400000 0.31256000 -0.00719930
4.63070000 0.41933000 -0.01611300
1.92990000 0.25924000 0.03423400
0.68783000 0.00000000 0.35518000
1 1 1 1 1
0.25663000 1.00000000
1 1 1 1 1
0.08725100 1.00000000
1 2 2 1 1
2.10000000 1.00000000
1 2 2 1 1
0.48000000 1.00000000
1 3 3 1 1
0.66000000 1.00000000
# CHLORINE
Cl pc-2
9
1 0 0 11 3
201150.00000000 0.00013753 0.00000000 0.00000000
30146.00000000 0.00106710 -0.00000134 0.00000000
6861.00000000 0.00557370 -0.00000095 -0.00000197
1942.80000000 0.02293500 -0.00009465 -0.00002487
633.42000000 0.07735400 -0.00048337 -0.00028967
228.10000000 0.20534000 -0.00500090 -0.00215130
88.28800000 0.38093000 -0.02023000 -0.01119500
35.75000000 0.36361000 -0.06020900 -0.03018000
14.57100000 0.09518200 0.02919500 0.00594560
5.65800000 0.00000000 0.16993000 0.24702000
2.25540000 0.00000000 0.00000000 0.31412000
1 0 0 1 1
0.54947000 1.00000000
1 0 0 1 1
0.19126000 1.00000000
1 1 1 8 2
1129.90000000 0.00097621 0.00000000
268.06000000 0.00812600 -0.00001160
86.22200000 0.04143300 -0.00018289
31.97900000 0.14035000 -0.00171700
13.00800000 0.31207000 -0.00789740
5.47660000 0.42099000 -0.01823700
2.30900000 0.25664000 0.04003500
0.84601000 0.00000000 0.36717000
1 1 1 1 1
0.31659000 1.00000000
1 1 1 1 1
0.10716000 1.00000000
1 2 2 1 1
2.31000000 1.00000000
1 2 2 1 1
0.52000000 1.00000000
1 3 3 1 1
0.72000000 1.00000000
# ARGON
Ar pc-2
9
1 0 0 11 3
232510.00000000 0.00006626 0.00000000 0.00000000
34844.00000000 0.00051412 -0.00000706 0.00000000
7930.30000000 0.00268610 -0.00000242 -0.00000094
2245.70000000 0.01106200 -0.00047564 -0.00001183
732.22000000 0.03740800 -0.00227710 -0.00013817
263.77000000 0.09992800 -0.02452700 -0.00103240
102.19000000 0.18788000 -0.09819400 -0.00543290
41.52500000 0.18427000 -0.30459000 -0.01508500
17.20200000 0.05178200 0.11940000 0.00111200
6.59670000 0.00000000 0.83173000 0.12461000
2.64770000 0.00000000 0.00000000 0.16083000
1 0 0 1 1
0.66193000 1.00000000
1 0 0 1 1
0.22901000 1.00000000
1 1 1 8 2
1297.70000000 0.00047997 0.00000000
307.86000000 0.00400670 -0.00000664
99.09600000 0.02049700 -0.00009881
36.83700000 0.06981900 -0.00093571
15.02700000 0.15625000 -0.00431330
6.36620000 0.21099000 -0.00986480
2.71100000 0.12665000 0.02233400
1.01820000 0.00000000 0.18833000
1 1 1 1 1
0.38274000 1.00000000
1 1 1 1 1
0.12946000 1.00000000
1 2 2 1 1
2.52000000 1.00000000
1 2 2 1 1
0.57000000 1.00000000
1 3 3 1 1
0.78000000 1.00000000
# POTASSIUM
K pc-2
9
1 0 0 14 4
0.49031D+06 0.76873D-04 -0.14557D-04 0.45420D-05 0.21833D-05
0.73452D+05 0.59725D-03 -0.11322D-03 0.35396D-04 0.17029D-04
0.16715D+05 0.31309D-02 -0.59406D-03 0.18523D-03 0.89005D-04
0.47333D+04 0.13065D-01 -0.24963D-02 0.78178D-03 0.37632D-03
0.15432D+04 0.45878D-01 -0.89015D-02 0.27789D-02 0.13349D-02
0.55614D+03 0.13523D+00 -0.27450D-01 0.86600D-02 0.41736D-02
0.21583D+03 0.31543D+00 -0.70947D-01 0.22444D-01 0.10789D-01
0.88671D+02 0.50000D+00 -0.14113D+00 0.46255D-01 0.22405D-01
0.37545D+02 0.39731D+00 -0.16641D+00 0.56351D-01 0.27190D-01
0.14821D+02 0.75162D-01 0.81108D-01 -0.29235D-01 -0.13836D-01
0.66038D+01 -0.77805D-02 0.50000D+00 -0.26267D+00 -0.13431D+00
0.28439D+01 0.26869D-02 0.38155D+00 -0.26850D+00 -0.14280D+00
0.83912D+00 -0.82649D-03 0.27774D-01 0.50000D+00 0.32871D+00
0.31699D+00 0.33236D-03 -0.52890D-02 0.45268D+00 0.50000D+00
1 0 0 1 1
0.46463D-01 1.0000000
1 0 0 1 1
0.18969D-01 1.0000000
1 1 1 9 2
0.15652D+04 0.10191D-02 -0.25097D-03
0.37132D+03 0.85666D-02 -0.21181D-02
0.11948D+03 0.44395D-01 -0.11110D-01
0.44573D+02 0.15358D+00 -0.39456D-01
0.18273D+02 0.35430D+00 -0.95531D-01
0.78009D+01 0.50000D+00 -0.14269D+00
0.33555D+01 0.32838D+00 -0.46495D-01
0.13020D+01 0.49690D-01 0.32716D+00
0.51452D+00 -0.42662D-02 0.50000D+00
1 1 1 1 1
0.18643D+00 1.0000000
1 1 1 1 1
0.40400D-01 1.0000000
1 2 2 3 1
0.67900D+01 0.70953D-01
0.16960D+01 0.26515D+00
0.49800D+00 0.50000D+00
1 2 2 1 1
0.12600D+00 1.0000000
1 2 2 1 1
0.28200D-01 1.0000000
# CALCIUM
Ca pc-2
9
1 0 0 14 4
0.56399D+06 0.74252D-04 -0.14232D-04 0.47129D-05 0.21583D-05
0.84494D+05 0.57688D-03 -0.11061D-03 0.36691D-04 0.16793D-04
0.19229D+05 0.30242D-02 -0.58089D-03 0.19227D-03 0.88077D-04
0.54456D+04 0.12626D-01 -0.24388D-02 0.81021D-03 0.37076D-03
0.17758D+04 0.44381D-01 -0.87143D-02 0.28885D-02 0.13239D-02
0.64024D+03 0.13131D+00 -0.26887D-01 0.89958D-02 0.41181D-02
0.24867D+03 0.30898D+00 -0.70061D-01 0.23542D-01 0.10815D-01
0.10230D+03 0.50000D+00 -0.14075D+00 0.48896D-01 0.22455D-01
0.43456D+02 0.41353D+00 -0.17370D+00 0.62623D-01 0.29113D-01
0.17670D+02 0.86789D-01 0.57714D-01 -0.21863D-01 -0.10548D-01
0.77954D+01 -0.65743D-02 0.50000D+00 -0.27512D+00 -0.13286D+00
0.33564D+01 0.25018D-02 0.40876D+00 -0.31005D+00 -0.16314D+00
0.10267D+01 -0.84272D-03 0.33666D-01 0.50000D+00 0.33699D+00
0.40855D+00 0.36306D-03 -0.65801D-02 0.49432D+00 0.50000D+00
1 0 0 1 1
0.73902D-01 1.0000000
1 0 0 1 1
0.29219D-01 1.0000000
1 1 1 9 2
0.18388D+04 0.94221D-03 -0.24151D-03
0.43611D+03 0.79623D-02 -0.20465D-02
0.14032D+03 0.41621D-01 -0.10843D-01
0.52500D+02 0.14566D+00 -0.38899D-01
0.21607D+02 0.34344D+00 -0.96539D-01
0.92810D+01 0.50000D+00 -0.14857D+00
0.40259D+01 0.34366D+00 -0.58795D-01
0.16008D+01 0.57350D-01 0.31848D+00
0.65429D+00 -0.45293D-02 0.50000D+00
1 1 1 1 1
0.24875D+00 1.0000000
1 1 1 1 1
0.54100D-01 1.0000000
1 2 2 3 1
0.11460D+02 0.55849D-01
0.29940D+01 0.24111D+00
0.92500D+00 0.50000D+00
1 2 2 1 1
0.26400D+00 1.0000000
1 2 2 1 1
0.67100D-01 1.0000000
# GALLIUM
Ga pc-2
10
1 0 0 14 4
0.13009D+07 0.77086D-04 -0.15182D-04 0.52841D-05 0.26964D-05
0.19489D+06 0.59874D-03 -0.11815D-03 0.41256D-04 0.21024D-04
0.44358D+05 0.31385D-02 -0.61917D-03 0.21525D-03 0.10991D-03
0.12563D+05 0.13090D-01 -0.26058D-02 0.91224D-03 0.46462D-03
0.40972D+04 0.45969D-01 -0.92809D-02 0.32303D-02 0.16513D-02
0.14776D+04 0.13556D+00 -0.28794D-01 0.10182D-01 0.51861D-02
0.57424D+03 0.31708D+00 -0.74729D-01 0.26446D-01 0.13569D-01
0.23641D+03 0.50000D+00 -0.15108D+00 0.56203D-01 0.28727D-01
0.10064D+03 0.38886D+00 -0.17012D+00 0.65434D-01 0.34237D-01
0.38259D+02 0.69320D-01 0.13293D+00 -0.59109D-01 -0.32561D-01
0.18334D+02 -0.12647D-01 0.50000D+00 -0.33842D+00 -0.18378D+00
0.85694D+01 0.47529D-02 0.30177D+00 -0.21478D+00 -0.13190D+00
0.31148D+01 -0.15611D-02 0.20096D-01 0.50000D+00 0.38198D+00
0.12378D+01 0.56025D-03 -0.25330D-02 0.43692D+00 0.50000D+00
1 0 0 1 1
0.22891D+00 1.0000000
1 0 0 1 1
0.80194D-01 1.0000000
1 1 1 11 3
0.59711D+04 0.66161D-03 -0.19011D-03 0.81083D-04
0.14150D+04 0.57143D-02 -0.16489D-02 0.70714D-03
0.45673D+03 0.30892D-01 -0.90247D-02 0.38547D-02
0.17335D+03 0.11510D+00 -0.34535D-01 0.14872D-01
0.72547D+02 0.30173D+00 -0.95440D-01 0.41036D-01
0.32109D+02 0.50000D+00 -0.16902D+00 0.73943D-01
0.14561D+02 0.41342D+00 -0.11006D+00 0.45098D-01
0.64172D+01 0.10205D+00 0.24401D+00 -0.12305D+00
0.28040D+01 -0.20771D-02 0.50000D+00 -0.27822D+00
0.11542D+01 0.14797D-02 0.31152D+00 -0.14395D+00
0.35267D+00 -0.52159D-03 0.30405D-01 0.50000D+00
1 1 1 1 1
0.12140D+00 1.0000000
1 1 1 1 1
0.38957D-01 1.0000000
1 2 2 7 1
0.23904D+03 0.30107D-02
0.71251D+02 0.24297D-01
0.26772D+02 0.10669D+00
0.11019D+02 0.28480D+00
0.47732D+01 0.46323D+00
0.20188D+01 0.50000D+00
0.80666D+00 0.37219D+00
1 2 2 1 1
0.29053D+00 1.0000000
1 2 2 1 1
0.10800D+00 1.0000000
1 3 3 1 1
0.360000D+00 1.0000000
#GERMANIUM
Ge pc-2
10
1 0 0 14 4
0.14140D+07 0.75568D-04 -0.14960D-04 0.53295D-05 0.25892D-05
0.21183D+06 0.58703D-03 -0.11640D-03 0.41602D-04 0.20181D-04
0.48210D+05 0.30776D-02 -0.61037D-03 0.21719D-03 0.10560D-03
0.13653D+05 0.12842D-01 -0.25680D-02 0.92017D-03 0.44610D-03
0.44522D+04 0.45136D-01 -0.91590D-02 0.32629D-02 0.15883D-02
0.16055D+04 0.13341D+00 -0.28431D-01 0.10289D-01 0.49882D-02
0.62400D+03 0.31358D+00 -0.74124D-01 0.26847D-01 0.13120D-01
0.25694D+03 0.50000D+00 -0.15066D+00 0.57340D-01 0.27894D-01
0.10946D+03 0.39710D+00 -0.17427D+00 0.68586D-01 0.34219D-01
0.42243D+02 0.74268D-01 0.11698D+00 -0.52429D-01 -0.27810D-01
0.20265D+02 -0.12355D-01 0.50000D+00 -0.34240D+00 -0.17698D+00
0.94545D+01 0.46541D-02 0.31982D+00 -0.23788D+00 -0.13997D+00
0.34275D+01 -0.15601D-02 0.22949D-01 0.50000D+00 0.37096D+00
0.13869D+01 0.58637D-03 -0.30704D-02 0.45876D+00 0.50000D+00
1 0 0 1 1
0.27977D+00 1.0000000
1 0 0 1 1
0.10058D+00 1.0000000
1 1 1 11 3
0.68160D+04 0.60587D-03 -0.17517D-03 0.99992D-04
0.16149D+04 0.52515D-02 -0.15216D-02 0.86854D-03
0.52153D+03 0.28523D-01 -0.83776D-02 0.47899D-02
0.19841D+03 0.10755D+00 -0.32336D-01 0.18528D-01
0.83176D+02 0.28906D+00 -0.91661D-01 0.52830D-01
0.36907D+02 0.50000D+00 -0.16903D+00 0.98110D-01
0.16821D+02 0.44437D+00 -0.13023D+00 0.74191D-01
0.75533D+01 0.12756D+00 0.20384D+00 -0.14301D+00
0.33645D+01 -0.55271D-04 0.50000D+00 -0.36471D+00
0.14232D+01 0.16073D-02 0.35330D+00 -0.25920D+00
0.50069D+00 -0.64088D-03 0.46906D-01 0.50000D+00
1 1 1 1 1
0.18003D+00 1.0000000
1 1 1 1 1
0.58705D-01 1.0000000
1 2 2 7 1
0.27975D+03 0.26010D-02
0.83409D+02 0.21490D-01
0.31377D+02 0.97315D-01
0.13019D+02 0.26600D+00
0.57150D+01 0.45028D+00
0.24665D+01 0.50000D+00
0.10159D+01 0.36739D+00
1 2 2 1 1
0.38206D+00 1.0000000
1 2 2 1 1
0.14100D+00 1.0000000
1 3 3 1 1
0.400000D+00 1.0000000
# ARSENIC
As pc-2
10
1 0 0 14 4
0.15350D+07 0.74073D-04 -0.14734D-04 0.53618D-05 0.25012D-05
0.22989D+06 0.57566D-03 -0.11465D-03 0.41857D-04 0.19493D-04
0.52312D+05 0.30182D-02 -0.60153D-03 0.21864D-03 0.10208D-03
0.14816D+05 0.12596D-01 -0.25292D-02 0.92569D-03 0.43079D-03
0.48321D+04 0.44296D-01 -0.90305D-02 0.32862D-02 0.15362D-02
0.17428D+04 0.13122D+00 -0.28043D-01 0.10365D-01 0.48234D-02
0.67743D+03 0.30997D+00 -0.73450D-01 0.27170D-01 0.12755D-01
0.27900D+03 0.50000D+00 -0.15013D+00 0.58332D-01 0.27236D-01
0.11894D+03 0.40581D+00 -0.17840D+00 0.71688D-01 0.34394D-01
0.46620D+02 0.79723D-01 0.10091D+00 -0.45360D-01 -0.23446D-01
0.22338D+02 -0.11858D-01 0.50000D+00 -0.34571D+00 -0.17151D+00
0.10392D+02 0.45049D-02 0.33801D+00 -0.26130D+00 -0.14852D+00
0.37584D+01 -0.15422D-02 0.25913D-01 0.50000D+00 0.36369D+00
0.15469D+01 0.60285D-03 -0.36372D-02 0.47938D+00 0.50000D+00
1 0 0 1 1
0.33257D+00 1.0000000
1 0 0 1 1
0.12133D+00 1.0000000
1 1 1 11 3
0.73038D+04 0.60213D-03 -0.17406D-03 0.84758D-04
0.17307D+04 0.52182D-02 -0.15122D-02 0.73819D-03
0.55920D+03 0.28357D-01 -0.83285D-02 0.40624D-02
0.21278D+03 0.10718D+00 -0.32241D-01 0.15805D-01
0.89235D+02 0.28869D+00 -0.91592D-01 0.45042D-01
0.39641D+02 0.50000D+00 -0.16927D+00 0.84251D-01
0.18098D+02 0.44462D+00 -0.13020D+00 0.62729D-01
0.81465D+01 0.12773D+00 0.20434D+00 -0.12247D+00
0.36352D+01 0.79843D-05 0.50000D+00 -0.32094D+00
0.15493D+01 0.15802D-02 0.34378D+00 -0.20148D+00
0.53099D+00 -0.64409D-03 0.41402D-01 0.50000D+00
1 1 1 1 1
0.20264D+00 1.0000000
1 1 1 1 1
0.69208D-01 1.0000000
1 2 2 7 1
0.31013D+03 0.24931D-02
0.92538D+02 0.20790D-01
0.34879D+02 0.95114D-01
0.14540D+02 0.26232D+00
0.64201D+01 0.44917D+00
0.27986D+01 0.50000D+00
0.11720D+01 0.35016D+00
1 2 2 1 1
0.45307D+00 1.0000000
1 2 2 1 1
0.16800D+00 1.0000000
1 3 3 1 1
0.440000D+00 1.0000000
# SELENIUM
Se pc-2
10
1 0 0 14 4
0.16620D+07 0.72653D-04 -0.14516D-04 0.53745D-05 0.24210D-05
0.24899D+06 0.56443D-03 -0.11288D-03 0.41929D-04 0.18854D-04
0.56665D+05 0.29595D-02 -0.59248D-03 0.21912D-03 0.98785D-04
0.16047D+05 0.12357D-01 -0.24909D-02 0.92757D-03 0.41679D-03
0.52328D+04 0.43504D-01 -0.89069D-02 0.32979D-02 0.14888D-02
0.18868D+04 0.12921D+00 -0.27683D-01 0.10410D-01 0.46772D-02
0.73331D+03 0.30668D+00 -0.72830D-01 0.27408D-01 0.12427D-01
0.30202D+03 0.50000D+00 -0.14964D+00 0.59129D-01 0.26659D-01
0.12885D+03 0.41397D+00 -0.18215D+00 0.74437D-01 0.34513D-01
0.51213D+02 0.85106D-01 0.86822D-01 -0.38932D-01 -0.19702D-01
0.24469D+02 -0.11274D-01 0.50000D+00 -0.34847D+00 -0.16713D+00
0.11352D+02 0.43541D-02 0.35410D+00 -0.28190D+00 -0.15530D+00
0.40988D+01 -0.15252D-02 0.28713D-01 0.50000D+00 0.35795D+00
0.17148D+01 0.61870D-03 -0.42192D-02 0.49604D+00 0.50000D+00
1 0 0 1 1
0.39038D+00 1.0000000
1 0 0 1 1
0.14362D+00 1.0000000
1 1 1 11 3
0.78541D+04 0.59412D-03 -0.17210D-03 0.76435D-04
0.18610D+04 0.51541D-02 -0.14968D-02 0.66800D-03
0.60130D+03 0.28045D-01 -0.82540D-02 0.36724D-02
0.22889D+03 0.10628D+00 -0.32041D-01 0.14366D-01
0.96050D+02 0.28734D+00 -0.91378D-01 0.40994D-01
0.42724D+02 0.50000D+00 -0.16976D+00 0.77458D-01
0.19547D+02 0.44769D+00 -0.13221D+00 0.57687D-01
0.88345D+01 0.13059D+00 0.20117D+00 -0.11035D+00
0.39597D+01 0.31098D-03 0.50000D+00 -0.30138D+00
0.17059D+01 0.15814D-02 0.33962D+00 -0.17195D+00
0.58864D+00 -0.64798D-03 0.39091D-01 0.50000D+00
1 1 1 1 1
0.22781D+00 1.0000000
1 1 1 1 1
0.78764D-01 1.0000000
1 2 2 7 1
0.35994D+03 0.21577D-02
0.10741D+03 0.18353D-01
0.40569D+02 0.86071D-01
0.17068D+02 0.24257D+00
0.76305D+01 0.43330D+00
0.33857D+01 0.50000D+00
0.14526D+01 0.35773D+00
1 2 2 1 1
0.57800D+00 1.0000000
1 2 2 1 1
0.21400D+00 1.0000000
1 3 3 1 1
0.480000D+00 1.0000000
# BROMINE
Br pc-2
10
1 0 0 14 4
0.17930D+07 0.71496D-04 -0.14346D-04 0.52612D-05 0.23529D-05
0.26859D+06 0.55550D-03 -0.11153D-03 0.41036D-04 0.18319D-04
0.61122D+05 0.29131D-02 -0.58574D-03 0.21457D-03 0.96046D-04
0.17307D+05 0.12169D-01 -0.24621D-02 0.90811D-03 0.40509D-03
0.56432D+04 0.42868D-01 -0.88135D-02 0.32324D-02 0.14489D-02
0.20350D+04 0.12753D+00 -0.27396D-01 0.10203D-01 0.45510D-02
0.79115D+03 0.30383D+00 -0.72319D-01 0.26956D-01 0.12136D-01
0.32604D+03 0.50000D+00 -0.14921D+00 0.58367D-01 0.26128D-01
0.13928D+03 0.42180D+00 -0.18567D+00 0.75131D-01 0.34606D-01
0.56172D+02 0.90718D-01 0.73321D-01 -0.31841D-01 -0.16267D-01
0.26718D+02 -0.10459D-01 0.50000D+00 -0.34198D+00 -0.16305D+00
0.12360D+02 0.41467D-02 0.37002D+00 -0.29508D+00 -0.16187D+00
0.44611D+01 -0.14868D-02 0.31589D-01 0.48710D+00 0.35236D+00
0.18941D+01 0.62209D-03 -0.48009D-02 0.50000D+00 0.50000D+00
1 0 0 1 1
0.45120D+00 1.0000000
1 0 0 1 1
0.16695D+00 1.0000000
1 1 1 11 3
0.85222D+04 0.57817D-03 -0.16793D-03 0.75145D-04
0.20192D+04 0.50212D-02 -0.14617D-02 0.65736D-03
0.65266D+03 0.27358D-01 -0.80726D-02 0.36190D-02
0.24863D+03 0.10414D+00 -0.31459D-01 0.14217D-01
0.10441D+03 0.28379D+00 -0.90439D-01 0.40897D-01
0.46503D+02 0.50000D+00 -0.17011D+00 0.78302D-01
0.21327D+02 0.45662D+00 -0.13777D+00 0.60769D-01
0.96974D+01 0.13865D+00 0.19096D+00 -0.10689D+00
0.43752D+01 0.11620D-02 0.50000D+00 -0.30804D+00
0.19086D+01 0.15924D-02 0.34477D+00 -0.17612D+00
0.67854D+00 -0.66766D-03 0.40822D-01 0.50000D+00
1 1 1 1 1
0.26568D+00 1.0000000
1 1 1 1 1
0.92596D-01 1.0000000
1 2 2 7 1
0.40032D+03 0.20244D-02
0.11953D+03 0.17386D-01
0.45236D+02 0.82477D-01
0.19132D+02 0.23514D+00
0.86060D+01 0.42786D+00
0.38554D+01 0.50000D+00
0.16775D+01 0.35240D+00
1 2 2 1 1
0.68030D+00 1.0000000
1 2 2 1 1
0.25200D+00 1.0000000
1 3 3 1 1
0.530000D+00 1.0000000
# KRYPTON
Kr pc-2
10
1 0 0 14 4
0.19316D+07 0.70317D-04 -0.14170D-04 0.51214D-05 0.22913D-05
0.28938D+06 0.54633D-03 -0.11013D-03 0.39932D-04 0.17832D-04
0.65857D+05 0.28647D-02 -0.57853D-03 0.20886D-03 0.93527D-04
0.18650D+05 0.11968D-01 -0.24306D-02 0.88344D-03 0.39423D-03
0.60818D+04 0.42183D-01 -0.87089D-02 0.31478D-02 0.14115D-02
0.21932D+04 0.12575D+00 -0.27084D-01 0.99388D-02 0.44349D-02
0.85272D+03 0.30088D+00 -0.71773D-01 0.26362D-01 0.11875D-01
0.35146D+03 0.50000D+00 -0.14879D+00 0.57326D-01 0.25675D-01
0.15029D+03 0.42959D+00 -0.18905D+00 0.75360D-01 0.34738D-01
0.61400D+02 0.96487D-01 0.60984D-01 -0.25404D-01 -0.13247D-01
0.29044D+02 -0.95975D-02 0.50000D+00 -0.33433D+00 -0.15973D+00
0.13399D+02 0.39448D-02 0.38479D+00 -0.30505D+00 -0.16782D+00
0.48358D+01 -0.14481D-02 0.34364D-01 0.47351D+00 0.34840D+00
0.20813D+01 0.62296D-03 -0.53829D-02 0.50000D+00 0.50000D+00
1 0 0 1 1
0.51538D+00 1.0000000
1 0 0 1 1
0.19103D+00 1.0000000
1 1 1 11 3
0.92214D+04 0.56343D-03 -0.16402D-03 0.74245D-04
0.21847D+04 0.48987D-02 -0.14289D-02 0.64993D-03
0.70627D+03 0.26738D-01 -0.79066D-02 0.35859D-02
0.26918D+03 0.10223D+00 -0.30935D-01 0.14142D-01
0.11310D+03 0.28061D+00 -0.89584D-01 0.41002D-01
0.50433D+02 0.50000D+00 -0.17041D+00 0.79391D-01
0.23182D+02 0.46488D+00 -0.14282D+00 0.64004D-01
0.10601D+02 0.14642D+00 0.18152D+00 -0.10424D+00
0.48113D+01 0.20792D-02 0.50000D+00 -0.31511D+00
0.21221D+01 0.15873D-02 0.34916D+00 -0.18150D+00
0.77418D+00 -0.68042D-03 0.42406D-01 0.50000D+00
1 1 1 1 1
0.30650D+00 1.0000000
1 1 1 1 1
0.10776D+00 1.0000000
1 2 2 7 1
0.45633D+03 0.17948D-02
0.13635D+03 0.15618D-01
0.51762D+02 0.75317D-01
0.22080D+02 0.21877D+00
0.10022D+02 0.41334D+00
0.45476D+01 0.50000D+00
0.20128D+01 0.36311D+00
1 2 2 1 1
0.83098D+00 1.0000000
1 2 2 1 1
0.30800D+00 1.0000000
1 3 3 1 1
0.590000D+00 1.0000000
# SCANDIUM (16s,11p,8d,2f,1g) -> [6s,4p,3d,2f,1g]
Sc pc-2
12
1 0 0 14 4
0.62773D+06 0.73549D-04 -0.14192D-04 0.47556D-05 0.21878D-05
0.94052D+05 0.57146D-03 -0.11031D-03 0.37034D-04 0.17027D-04
0.21398D+05 0.29975D-02 -0.57968D-03 0.19412D-03 0.89331D-04
0.60576D+04 0.12522D-01 -0.24349D-02 0.81882D-03 0.37641D-03
0.19747D+04 0.44053D-01 -0.87080D-02 0.29200D-02 0.13445D-02
0.71175D+03 0.13053D+00 -0.26902D-01 0.91142D-02 0.41913D-02
0.27642D+03 0.30786D+00 -0.70259D-01 0.23888D-01 0.11026D-01
0.11374D+03 0.50000D+00 -0.14164D+00 0.49889D-01 0.23019D-01
0.48371D+02 0.41619D+00 -0.17576D+00 0.64169D-01 0.29986D-01
0.19731D+02 0.88713D-01 0.55680D-01 -0.21167D-01 -0.10304D-01
0.87680D+01 -0.66932D-02 0.50000D+00 -0.28163D+00 -0.13687D+00
0.38055D+01 0.25878D-02 0.40915D+00 -0.31324D+00 -0.16592D+00
0.11908D+01 -0.87244D-03 0.34107D-01 0.50000D+00 0.33869D+00
0.47421D+00 0.36884D-03 -0.63681D-02 0.49431D+00 0.50000D+00
1 0 0 1 1
0.86682D-01 1.0000000
1 0 0 1 1
0.33288D-01 1.0000000
1 1 1 9 2
0.20849D+04 0.91431D-03 -0.24044D-03
0.49449D+03 0.77450D-02 -0.20440D-02
0.15917D+03 0.40639D-01 -0.10866D-01
0.59655D+02 0.14312D+00 -0.39278D-01
0.24604D+02 0.34062D+00 -0.98426D-01
0.10613D+02 0.50000D+00 -0.15310D+00
0.46331D+01 0.34582D+00 -0.60835D-01
0.18664D+01 0.58486D-01 0.32212D+00
0.76764D+00 -0.42797D-02 0.50000D+00
1 1 1 1 1
0.29332D+00 1.0000000
1 1 1 1 1
0.64000D-01 1.0000000
1 2 2 6 1
0.65391D+02 0.39910D-02
0.19287D+02 0.27645D-01
0.71372D+01 0.10438D+00
0.27868D+01 0.27396D+00
0.11371D+01 0.43829D+00
0.45070D+00 0.50000D+00
1 2 2 1 1
0.17109D+00 1.0000000
1 2 2 1 1
0.59811D-01 1.0000000
1 3 3 1 1
2.206000D+00 1.0000000
1 3 3 1 1
0.490000D+00 1.0000000
1 4 4 1 1
1.118000D+00 1.0000000
# TITANIUM (16s,11p,8d,2f,1g) -> [6s,4p,3d,2f,1g]
Ti pc-2
12
1 0 0 14 4
0.69008D+06 0.73457D-04 -0.14249D-04 0.48118D-05 0.22240D-05
0.10338D+06 0.57071D-03 -0.11075D-03 0.37482D-04 0.17314D-04
0.23528D+05 0.29919D-02 -0.58162D-03 0.19626D-03 0.90742D-04
0.66631D+04 0.12492D-01 -0.24421D-02 0.82804D-03 0.38241D-03
0.21729D+04 0.43933D-01 -0.87303D-02 0.29496D-02 0.13646D-02
0.78350D+03 0.13018D+00 -0.26979D-01 0.92194D-02 0.42594D-02
0.30439D+03 0.30737D+00 -0.70535D-01 0.24166D-01 0.11208D-01
0.12527D+03 0.50000D+00 -0.14259D+00 0.50730D-01 0.23520D-01
0.53296D+02 0.41692D+00 -0.17698D+00 0.65161D-01 0.30615D-01
0.21701D+02 0.88934D-01 0.57112D-01 -0.21784D-01 -0.10688D-01
0.97375D+01 -0.71250D-02 0.50000D+00 -0.28775D+00 -0.14079D+00
0.42620D+01 0.27485D-02 0.40533D+00 -0.31138D+00 -0.16607D+00
0.13594D+01 -0.92150D-03 0.33798D-01 0.50000D+00 0.34077D+00
0.54108D+00 0.38132D-03 -0.60455D-02 0.49112D+00 0.50000D+00
1 0 0 1 1
0.98522D-01 1.0000000
1 0 0 1 1
0.37168D-01 1.0000000
1 1 1 9 2
0.23380D+04 0.89587D-03 -0.24016D-03
0.55443D+03 0.76044D-02 -0.20475D-02
0.17854D+03 0.40013D-01 -0.10909D-01
0.67006D+02 0.14160D+00 -0.39683D-01
0.27688D+02 0.33920D+00 -0.10010D+00
0.11990D+02 0.50000D+00 -0.15668D+00
0.52640D+01 0.34642D+00 -0.61655D-01
0.21443D+01 0.58946D-01 0.32538D+00
0.88504D+00 -0.40109D-02 0.50000D+00
1 1 1 1 1
0.33961D+00 1.0000000
1 1 1 1 1
0.74000D-01 1.0000000
1 2 2 6 1
0.87008D+02 0.31785D-02
0.25764D+02 0.23345D-01
0.94975D+01 0.95972D-01
0.37279D+01 0.25973D+00
0.15560D+01 0.43407D+00
0.63471D+00 0.50000D+00
1 2 2 1 1
0.24526D+00 1.0000000
1 2 2 1 1
0.85776D-01 1.0000000
1 3 3 1 1
2.426000D+00 1.0000000
1 3 3 1 1
0.539000D+00 1.0000000
1 4 4 1 1
1.229000D+00 1.0000000
# VANADIUM (16s,11p,8d,2f,1g) -> [6s,4p,3d,2f,1g]
V pc-2
12
1 0 0 14 4
0.75021D+06 0.73784D-04 -0.14374D-04 0.48708D-05 0.22842D-05
0.11240D+06 0.57320D-03 -0.11173D-03 0.37958D-04 0.17789D-04
0.25580D+05 0.30049D-02 -0.58661D-03 0.19861D-03 0.93170D-04
0.72444D+04 0.12545D-01 -0.24639D-02 0.83875D-03 0.39299D-03
0.23624D+04 0.44115D-01 -0.88044D-02 0.29843D-02 0.14009D-02
0.85183D+03 0.13067D+00 -0.27228D-01 0.93452D-02 0.43803D-02
0.33092D+03 0.30833D+00 -0.71151D-01 0.24461D-01 0.11513D-01
0.13618D+03 0.50000D+00 -0.14395D+00 0.51526D-01 0.24237D-01
0.57925D+02 0.41382D+00 -0.17683D+00 0.65394D-01 0.31197D-01
0.23384D+02 0.86348D-01 0.64411D-01 -0.24858D-01 -0.12396D-01
0.10643D+02 -0.80088D-02 0.50000D+00 -0.29395D+00 -0.14609D+00
0.47068D+01 0.30187D-02 0.39488D+00 -0.30235D+00 -0.16396D+00
0.15295D+01 -0.99833D-03 0.32392D-01 0.50000D+00 0.34497D+00
0.60625D+00 0.40235D-03 -0.55268D-02 0.48354D+00 0.50000D+00
1 0 0 1 1
0.10969D+00 1.0000000
1 0 0 1 1
0.40507D-01 1.0000000
1 1 1 9 2
0.25920D+04 0.88700D-03 -0.24180D-03
0.61466D+03 0.75383D-02 -0.20664D-02
0.19802D+03 0.39740D-01 -0.11022D-01
0.74393D+02 0.14116D+00 -0.40313D-01
0.30783D+02 0.33942D+00 -0.10206D+00
0.13372D+02 0.50000D+00 -0.16003D+00
0.59001D+01 0.34454D+00 -0.60485D-01
0.24235D+01 0.58175D-01 0.33089D+00
0.10010D+01 -0.37322D-02 0.50000D+00
1 1 1 1 1
0.38440D+00 1.0000000
1 1 1 1 1
0.84000D-01 1.0000000
1 2 2 6 1
0.10108D+03 0.31327D-02
0.29968D+02 0.23440D-01
0.11079D+02 0.97713D-01
0.43855D+01 0.26398D+00
0.18440D+01 0.43965D+00
0.75732D+00 0.50000D+00
1 2 2 1 1
0.29412D+00 1.0000000
1 2 2 1 1
0.10287D+00 1.0000000
1 3 3 1 1
2.669000D+00 1.0000000
1 3 3 1 1
0.593000D+00 1.0000000
1 4 4 1 1
1.352000D+00 1.0000000
# CHROMIUM (16s,11p,8d,2f,1g) -> [6s,4p,3d,2f,1g]
Cr pc-2
12
1 0 0 14 4
0.80766D+06 0.74527D-04 -0.14568D-04 0.49425D-05 0.23680D-05
0.12095D+06 0.57936D-03 -0.11336D-03 0.38566D-04 0.18464D-04
0.27517D+05 0.30382D-02 -0.59510D-03 0.20169D-03 0.96666D-04
0.77916D+04 0.12683D-01 -0.25012D-02 0.85280D-03 0.40818D-03
0.25405D+04 0.44592D-01 -0.89310D-02 0.30302D-02 0.14533D-02
0.91599D+03 0.13192D+00 -0.27635D-01 0.95042D-02 0.45508D-02
0.35583D+03 0.31053D+00 -0.72060D-01 0.24806D-01 0.11930D-01
0.14641D+03 0.50000D+00 -0.14565D+00 0.52337D-01 0.25151D-01
0.62248D+02 0.40766D+00 -0.17544D+00 0.65061D-01 0.31737D-01
0.24761D+02 0.81755D-01 0.77420D-01 -0.30556D-01 -0.15563D-01
0.11458D+02 -0.92412D-02 0.50000D+00 -0.30075D+00 -0.15289D+00
0.51304D+01 0.33944D-02 0.37831D+00 -0.28738D+00 -0.15970D+00
0.17019D+01 -0.11063D-02 0.30134D-01 0.50000D+00 0.35169D+00
0.67172D+00 0.43306D-03 -0.48775D-02 0.47301D+00 0.50000D+00
1 0 0 1 1
0.12084D+00 1.0000000
1 0 0 1 1
0.43700D-01 1.0000000
1 1 1 9 2
0.28517D+04 0.88268D-03 -0.24424D-03
0.67624D+03 0.75086D-02 -0.20917D-02
0.21795D+03 0.39637D-01 -0.11162D-01
0.81950D+02 0.14120D+00 -0.41020D-01
0.33948D+02 0.34041D+00 -0.10408D+00
0.14787D+02 0.50000D+00 -0.16311D+00
0.65529D+01 0.34164D+00 -0.58440D-01
0.27106D+01 0.56950D-01 0.33683D+00
0.11196D+01 -0.34630D-02 0.50000D+00
1 1 1 1 1
0.42997D+00 1.0000000
1 1 1 1 1
0.93000D-01 1.0000000
1 2 2 6 1
0.11350D+03 0.32189D-02
0.33691D+02 0.24294D-01
0.12504D+02 0.10131D+00
0.49861D+01 0.27190D+00
0.21037D+01 0.44726D+00
0.86548D+00 0.50000D+00
1 2 2 1 1
0.33585D+00 1.0000000
1 2 2 1 1
0.11682D+00 1.0000000
1 3 3 1 1
2.936000D+00 1.0000000
1 3 3 1 1
0.652000D+00 1.0000000
1 4 4 1 1
1.488000D+00 1.0000000
# MANGANESE (16s,11p,8d,2f,1g) -> [6s,4p,3d,2f,1g]
Mn pc-2
12
1 0 0 14 4
0.86191D+06 0.75730D-04 -0.14834D-04 0.50226D-05 0.24683D-05
0.12913D+06 0.58820D-03 -0.11536D-03 0.39181D-04 0.19239D-04
0.29393D+05 0.30830D-02 -0.60502D-03 0.20463D-03 0.10060D-03
0.83249D+04 0.12864D-01 -0.25437D-02 0.86592D-03 0.42508D-03
0.27148D+04 0.45200D-01 -0.90725D-02 0.30717D-02 0.15113D-02
0.97889D+03 0.13351D+00 -0.28084D-01 0.96471D-02 0.47373D-02
0.38027D+03 0.31327D+00 -0.73029D-01 0.25096D-01 0.12383D-01
0.15646D+03 0.50000D+00 -0.14733D+00 0.52972D-01 0.26107D-01
0.66496D+02 0.40034D+00 -0.17329D+00 0.64256D-01 0.32188D-01
0.26012D+02 0.76761D-01 0.93652D-01 -0.37815D-01 -0.19772D-01
0.12205D+02 -0.10432D-01 0.50000D+00 -0.30744D+00 -0.16044D+00
0.55337D+01 0.37825D-02 0.35806D+00 -0.26764D+00 -0.15334D+00
0.18729D+01 -0.12179D-02 0.27357D-01 0.50000D+00 0.36075D+00
0.73615D+00 0.46295D-03 -0.41983D-02 0.45926D+00 0.50000D+00
1 0 0 1 1
0.13129D+00 1.0000000
1 0 0 1 1
0.46573D-01 1.0000000
1 1 1 9 2
0.31181D+04 0.88145D-03 -0.24702D-03
0.73946D+03 0.75043D-02 -0.21197D-02
0.23838D+03 0.39669D-01 -0.11318D-01
0.89677D+02 0.14169D+00 -0.41778D-01
0.37179D+02 0.34206D+00 -0.10610D+00
0.16234D+02 0.50000D+00 -0.16584D+00
0.72235D+01 0.33811D+00 -0.55706D-01
0.30054D+01 0.55493D-01 0.34269D+00
0.12407D+01 -0.32315D-02 0.50000D+00
1 1 1 1 1
0.47623D+00 1.0000000
1 1 1 1 1
0.10400D+00 1.0000000
1 2 2 6 1
0.12860D+03 0.31897D-02
0.38203D+02 0.24383D-01
0.14221D+02 0.10241D+00
0.57084D+01 0.27473D+00
0.24213D+01 0.45063D+00
0.10011D+01 0.50000D+00
1 2 2 1 1
0.39050D+00 1.0000000
1 2 2 1 1
0.13618D+00 1.0000000
1 3 3 1 1
3.230000D+00 1.0000000
1 3 3 1 1
0.718000D+00 1.0000000
1 4 4 1 1
1.636000D+00 1.0000000
# IRON (16s,11p,8d,2f,1g) -> [6s,4p,3d,2f,1g]
Fe pc-2
12
1 0 0 14 4
0.92156D+06 0.76572D-04 -0.15017D-04 0.50843D-05 0.25597D-05
0.13806D+06 0.59481D-03 -0.11684D-03 0.39683D-04 0.19960D-04
0.31420D+05 0.31186D-02 -0.61271D-03 0.20720D-03 0.10436D-03
0.88969D+04 0.13013D-01 -0.25778D-02 0.87764D-03 0.44129D-03
0.29010D+04 0.45709D-01 -0.91870D-02 0.31101D-02 0.15678D-02
0.10460D+04 0.13483D+00 -0.28449D-01 0.97768D-02 0.49173D-02
0.40637D+03 0.31555D+00 -0.73807D-01 0.25371D-01 0.12829D-01
0.16720D+03 0.50000D+00 -0.14868D+00 0.53560D-01 0.27035D-01
0.71065D+02 0.39443D+00 -0.17136D+00 0.63667D-01 0.32715D-01
0.27426D+02 0.72985D-01 0.10816D+00 -0.44674D-01 -0.23981D-01
0.12985D+02 -0.11304D-01 0.50000D+00 -0.31381D+00 -0.16791D+00
0.59480D+01 0.41045D-02 0.33969D+00 -0.25027D+00 -0.14774D+00
0.20537D+01 -0.13157D-02 0.24909D-01 0.50000D+00 0.37030D+00
0.80626D+00 0.48591D-03 -0.36066D-02 0.44820D+00 0.50000D+00
1 0 0 1 1
0.14100D+00 1.0000000
1 0 0 1 1
0.49381D-01 1.0000000
1 1 1 9 2
0.34165D+04 0.87163D-03 -0.24645D-03
0.81019D+03 0.74283D-02 -0.21184D-02
0.26129D+03 0.39322D-01 -0.11322D-01
0.98391D+02 0.14088D+00 -0.41965D-01
0.40839D+02 0.34152D+00 -0.10701D+00
0.17870D+02 0.50000D+00 -0.16777D+00
0.79769D+01 0.33771D+00 -0.55344D-01
0.33391D+01 0.55454D-01 0.34349D+00
0.13805D+01 -0.30556D-02 0.50000D+00
1 1 1 1 1
0.52998D+00 1.0000000
1 1 1 1 1
0.11500D+00 1.0000000
1 2 2 6 1
0.13752D+03 0.35029D-02
0.40866D+02 0.26737D-01
0.15248D+02 0.11096D+00
0.61418D+01 0.29196D+00
0.25978D+01 0.46428D+00
0.10670D+01 0.50000D+00
1 2 2 1 1
0.41051D+00 1.0000000
1 2 2 1 1
0.14023D+00 1.0000000
1 3 3 1 1
3.553000D+00 1.0000000
1 3 3 1 1
0.789000D+00 1.0000000
1 4 4 1 1
1.800000D+00 1.0000000
# COBALT (16s,11p,8d,2f,1g) -> [6s,4p,3d,2f,1g]
Co pc-2
12
1 0 0 14 4
0.96756D+06 0.78814D-04 -0.15449D-04 0.52150D-05 0.27170D-05
0.14492D+06 0.61231D-03 -0.12027D-03 0.40728D-04 0.21197D-04
0.32982D+05 0.32094D-02 -0.63016D-03 0.21247D-03 0.11075D-03
0.93406D+04 0.13385D-01 -0.26525D-02 0.90045D-03 0.46846D-03
0.30458D+04 0.46967D-01 -0.94385D-02 0.31860D-02 0.16622D-02
0.10984D+04 0.13808D+00 -0.29214D-01 0.10014D-01 0.52109D-02
0.42693D+03 0.32080D+00 -0.75315D-01 0.25833D-01 0.13522D-01
0.17585D+03 0.50000D+00 -0.15066D+00 0.54238D-01 0.28324D-01
0.74851D+02 0.38302D+00 -0.16697D+00 0.62059D-01 0.33055D-01
0.28371D+02 0.66704D-01 0.13247D+00 -0.56405D-01 -0.31353D-01
0.13524D+02 -0.12043D-01 0.50000D+00 -0.32171D+00 -0.17837D+00
0.62721D+01 0.44377D-02 0.31104D+00 -0.22270D+00 -0.13736D+00
0.22277D+01 -0.14264D-02 0.21202D-01 0.50000D+00 0.38420D+00
0.87368D+00 0.50811D-03 -0.28156D-02 0.43239D+00 0.50000D+00
1 0 0 1 1
0.15030D+00 1.0000000
1 0 0 1 1
0.51867D-01 1.0000000
1 1 1 9 2
0.37192D+04 0.86636D-03 -0.24710D-03
0.88183D+03 0.73917D-02 -0.21280D-02
0.28444D+03 0.39186D-01 -0.11384D-01
0.10717D+03 0.14074D+00 -0.42349D-01
0.44524D+02 0.34198D+00 -0.10822D+00
0.19521D+02 0.50000D+00 -0.16969D+00
0.87403D+01 0.33602D+00 -0.53963D-01
0.36776D+01 0.54856D-01 0.34573D+00
0.15215D+01 -0.28847D-02 0.50000D+00
1 1 1 1 1
0.58405D+00 1.0000000
1 1 1 1 1
0.12700D+00 1.0000000
1 2 2 6 1
0.15258D+03 0.35162D-02
0.45365D+02 0.27079D-01
0.16950D+02 0.11311D+00
0.68539D+01 0.29625D+00
0.29059D+01 0.46795D+00
0.11952D+01 0.50000D+00
1 2 2 1 1
0.45954D+00 1.0000000
1 2 2 1 1
0.15661D+00 1.0000000
1 3 3 1 1
3.908000D+00 1.0000000
1 3 3 1 1
0.868000D+00 1.0000000
1 4 4 1 1
1.980000D+00 1.0000000
# NICKEL (16s,11p,8d,2f,1g) -> [6s,4p,3d,2f,1g]
Ni pc-2
12
1 0 0 14 4
0.10479D+07 0.78094D-04 -0.15315D-04 0.51816D-05 0.27340D-05
0.15698D+06 0.60668D-03 -0.11922D-03 0.40470D-04 0.21330D-04
0.35722D+05 0.31808D-02 -0.62481D-03 0.21115D-03 0.11147D-03
0.10116D+05 0.13264D-01 -0.26298D-02 0.89493D-03 0.47147D-03
0.32994D+04 0.46543D-01 -0.93563D-02 0.31654D-02 0.16727D-02
0.11900D+04 0.13699D+00 -0.28990D-01 0.99628D-02 0.52496D-02
0.46238D+03 0.31927D+00 -0.74944D-01 0.25766D-01 0.13661D-01
0.19028D+03 0.50000D+00 -0.15064D+00 0.54401D-01 0.28765D-01
0.80898D+02 0.38474D+00 -0.16762D+00 0.62491D-01 0.33729D-01
0.30558D+02 0.67120D-01 0.13477D+00 -0.57781D-01 -0.32601D-01
0.14586D+02 -0.12409D-01 0.50000D+00 -0.32536D+00 -0.18261D+00
0.67810D+01 0.45951D-02 0.30505D+00 -0.21534D+00 -0.13490D+00
0.24231D+01 -0.14745D-02 0.20277D-01 0.50000D+00 0.38887D+00
0.94839D+00 0.51800D-03 -0.26096D-02 0.42709D+00 0.50000D+00
1 0 0 1 1
0.16016D+00 1.0000000
1 0 0 1 1
0.54522D-01 1.0000000
1 1 1 9 2
0.40303D+04 0.86284D-03 -0.24814D-03
0.95576D+03 0.73640D-02 -0.21393D-02
0.30841D+03 0.39076D-01 -0.11449D-01
0.11627D+03 0.14069D+00 -0.42745D-01
0.48335D+02 0.34262D+00 -0.10945D+00
0.21225D+02 0.50000D+00 -0.17154D+00
0.95284D+01 0.33408D+00 -0.52313D-01
0.40263D+01 0.54103D-01 0.34845D+00
0.16663D+01 -0.27318D-02 0.50000D+00
1 1 1 1 1
0.63946D+00 1.0000000
1 1 1 1 1
0.13900D+00 1.0000000
1 2 2 6 1
0.16700D+03 0.35821D-02
0.49689D+02 0.27735D-01
0.18599D+02 0.11600D+00
0.75479D+01 0.30189D+00
0.32046D+01 0.47235D+00
0.13183D+01 0.50000D+00
1 2 2 1 1
0.50595D+00 1.0000000
1 2 2 1 1
0.17165D+00 1.0000000
1 3 3 1 1
4.299000D+00 1.0000000
1 3 3 1 1
0.955000D+00 1.0000000
1 4 4 1 1
2.178000D+00 1.0000000
# COPPER (16s,11p,8d,2f,1g) -> [6s,4p,3d,2f,1g]
Cu pc-2
12
1 0 0 14 4
0.11164D+07 0.78650D-04 -0.15411D-04 0.52154D-05 0.28094D-05
0.16725D+06 0.61087D-03 -0.11996D-03 0.40732D-04 0.21914D-04
0.38065D+05 0.32022D-02 -0.62846D-03 0.21243D-03 0.11450D-03
0.10780D+05 0.13354D-01 -0.26462D-02 0.90076D-03 0.48439D-03
0.35154D+04 0.46858D-01 -0.94128D-02 0.31854D-02 0.17187D-02
0.12677D+04 0.13783D+00 -0.29174D-01 0.10030D-01 0.53946D-02
0.49263D+03 0.32069D+00 -0.75324D-01 0.25914D-01 0.14031D-01
0.20277D+03 0.50000D+00 -0.15127D+00 0.54704D-01 0.29522D-01
0.86247D+02 0.38116D+00 -0.16608D+00 0.62048D-01 0.34225D-01
0.32368D+02 0.65069D-01 0.14515D+00 -0.63144D-01 -0.36427D-01
0.15459D+02 -0.12629D-01 0.50000D+00 -0.33030D+00 -0.18925D+00
0.72184D+01 0.47307D-02 0.29072D+00 -0.19995D+00 -0.12880D+00
0.26139D+01 -0.15241D-02 0.18369D-01 0.50000D+00 0.39761D+00
0.10221D+01 0.52554D-03 -0.22409D-02 0.41776D+00 0.50000D+00
1 0 0 1 1
0.17048D+00 1.0000000
1 0 0 1 1
0.57247D-01 1.0000000
1 1 1 9 2
0.43498D+04 0.86105D-03 -0.24965D-03
0.10314D+04 0.73546D-02 -0.21556D-02
0.33286D+03 0.39067D-01 -0.11542D-01
0.12554D+03 0.14092D+00 -0.43226D-01
0.52221D+02 0.34367D+00 -0.11080D+00
0.22965D+02 0.50000D+00 -0.17338D+00
0.10335D+02 0.33169D+00 -0.50208D-01
0.43823D+01 0.53155D-01 0.35188D+00
0.18139D+01 -0.26014D-02 0.50000D+00
1 1 1 1 1
0.69599D+00 1.0000000
1 1 1 1 1
0.15100D+00 1.0000000
1 2 2 6 1
0.18135D+03 0.36674D-02
0.53991D+02 0.28508D-01
0.20245D+02 0.11913D+00
0.82422D+01 0.30788D+00
0.35016D+01 0.47688D+00
0.14393D+01 0.50000D+00
1 2 2 1 1
0.55085D+00 1.0000000
1 2 2 1 1
0.18576D+00 1.0000000
1 3 3 1 1
4.729000D+00 1.0000000
1 3 3 1 1
1.051000D+00 1.0000000
1 4 4 1 1
2.396000D+00 1.0000000
# ZINC (16s,11p,8d,2f,1g) -> [6s,4p,3d,2f,1g]
Zn pc-2
12
1 0 0 14 4
0.11901D+07 0.78957D-04 -0.15455D-04 0.52315D-05 0.28706D-05
0.17830D+06 0.61326D-03 -0.12032D-03 0.40862D-04 0.22392D-04
0.40577D+05 0.32150D-02 -0.63030D-03 0.21310D-03 0.11700D-03
0.11491D+05 0.13405D-01 -0.26543D-02 0.90371D-03 0.49498D-03
0.37475D+04 0.47032D-01 -0.94387D-02 0.31951D-02 0.17561D-02
0.13515D+04 0.13828D+00 -0.29263D-01 0.10065D-01 0.55131D-02
0.52524D+03 0.32149D+00 -0.75509D-01 0.25993D-01 0.14338D-01
0.21622D+03 0.50000D+00 -0.15165D+00 0.54902D-01 0.30175D-01
0.91996D+02 0.37895D+00 -0.16501D+00 0.61763D-01 0.34726D-01
0.34364D+02 0.63734D-01 0.15296D+00 -0.67319D-01 -0.39583D-01
0.16409D+02 -0.12787D-01 0.50000D+00 -0.33433D+00 -0.19514D+00
0.76823D+01 0.48346D-02 0.27914D+00 -0.18676D+00 -0.12320D+00
0.28091D+01 -0.15628D-02 0.16796D-01 0.50000D+00 0.40501D+00
0.10969D+01 0.53066D-03 -0.19523D-02 0.40944D+00 0.50000D+00
1 0 0 1 1
0.18046D+00 1.0000000
1 0 0 1 1
0.59809D-01 1.0000000
1 1 1 9 2
0.46734D+04 0.86176D-03 -0.25182D-03
0.11081D+04 0.73635D-02 -0.21767D-02
0.35774D+03 0.39130D-01 -0.11655D-01
0.13498D+03 0.14135D+00 -0.43758D-01
0.56181D+02 0.34500D+00 -0.11224D+00
0.24737D+02 0.50000D+00 -0.17516D+00
0.11156D+02 0.32879D+00 -0.47670D-01
0.47453D+01 0.51984D-01 0.35560D+00
0.19641D+01 -0.24665D-02 0.50000D+00
1 1 1 1 1
0.75326D+00 1.0000000
1 1 1 1 1
0.16400D+00 1.0000000
1 2 2 6 1
0.19735D+03 0.37017D-02
0.58790D+02 0.28918D-01
0.22083D+02 0.12096D+00
0.90194D+01 0.31146D+00
0.38374D+01 0.47966D+00
0.15784D+01 0.50000D+00
1 2 2 1 1
0.60396D+00 1.0000000
1 2 2 1 1
0.20327D+00 1.0000000
1 3 3 1 1
5.201000D+00 1.0000000
1 3 3 1 1
1.156000D+00 1.0000000
1 4 4 1 1
2.635000D+00 1.0000000
#
# pc-3 EMSL Basis Set Exchange Library 1/23/17 10:30 AM
# Elements References
# -------- ----------
# H C N O F: Frank Jensen, Polarization consistent basis sets: Principles, J. Chem. Phys. 115, 9113 (2001).
# H C N O F: Frank Jensen, Polarization consistent basis sets. II. Estimating the Kohn-Sham basis set limit, J. Chem. Phys. 116, 7372 (2002).
# Si P S Cl: Frank Jensen, Trygve Helgaker, Polarization consistent basis sets. V. The elements Si-Cl, J. Chem. Phys. 121, 3463 (2004).
# He Li Be B Ne Na Mg Al Ar: Frank Jensen, Polarization consistent basis sets. VI. The elements He, Li, Be, B, Ne, Na, Mg, Al, Ar, J. Phys. Chem. A 111 (44), 11198 -11204, 2007
# K Ca Ga Ge As Se Br Kr: Frank Jensen, Polarization Consistent Basis Sets. VII. The Elements K, Ca, Ga, Ge, As, Se, Br and Kr, J. Chem. Phys. 136, 094110 (2012).
# Sc Ti V Cr Mn Fe Co Ni Cu Zn: Frank Jensen, Polarization Consistent Basis Sets. VIII. The Transition Metals Sc-Zn, J. Chem. Phys. 138, 014107 (2013).
#
# HYDROGEN
H pc-3
12
1 0 0 5 1
774.69000000 0.00131630
116.16000000 0.01022600
26.44900000 0.05362900
7.50150000 0.22285000
2.45680000 0.75374000
1 0 0 1 1
0.88774000 1.00000000
1 0 0 1 1
0.34085000 1.00000000
1 0 0 1 1
0.13477000 1.00000000
1 0 0 1 1
0.05226300 1.00000000
1 1 1 1 1
6.50000000 1.00000000
1 1 1 1 1
1.55000000 1.00000000
1 1 1 1 1
0.55000000 1.00000000
1 1 1 1 1
0.20000000 1.00000000
1 2 2 1 1
1.95000000 1.00000000
1 2 2 1 1
0.65000000 1.00000000
1 3 3 1 1
2.20000000 1.00000000
# HELIUM
He pc-3
12
1 0 0 5 1
2167.40000000 0.00084153
324.99000000 0.00652740
73.99400000 0.03399500
20.97500000 0.13811000
6.84520000 0.44195000
1 0 0 1 1
2.43940000 1.00000000
1 0 0 1 1
0.90251000 1.00000000
1 0 0 1 1
0.33313000 1.00000000
1 0 0 1 1
0.12413000 1.00000000
1 1 1 1 1
10.70000000 1.00000000
1 1 1 1 1
2.55000000 1.00000000
1 1 1 1 1
0.90000000 1.00000000
1 1 1 1 1
0.33000000 1.00000000
1 2 2 1 1
3.20000000 1.00000000
1 2 2 1 1
1.07000000 1.00000000
1 3 3 1 1
3.20000000 1.00000000
# LITHIUM
Li pc-3
11
1 0 0 10 2
13018.00000000 0.00005145 0.00000000
1950.10000000 0.00039716 0.00000153
443.84000000 0.00210140 -0.00000310
125.76000000 0.00864300 0.00005703
41.09400000 0.03057700 -0.00003847
14.88200000 0.08539700 0.00143160
5.80750000 0.19415000 0.00164970
2.38910000 0.28592000 0.02368500
1.01840000 0.30530000 0.02024700
0.44404000 0.00000000 0.10064000
1 0 0 1 1
0.19405000 1.00000000
1 0 0 1 1
0.08403900 1.00000000
1 0 0 1 1
0.03792100 1.00000000
1 0 0 1 1
0.01664000 1.00000000
1 1 1 4 1
15.40000000 0.00102953
3.59000000 0.00833218
1.09000000 0.02929890
0.35000000 0.11954800
1 1 1 1 1
0.13000000 1.00000000
1 1 1 1 1
0.05000000 1.00000000
1 2 2 1 1
0.48000000 1.00000000
1 2 2 1 1
0.15000000 1.00000000
1 3 3 1 1
0.35000000 1.00000000
# BERYLLIUM
Be pc-3
11
1 0 0 10 2
26673.00000000 0.00002197 0.00000000
3996.30000000 0.00016954 0.00000493
909.67000000 0.00089757 -0.00000913
257.77000000 0.00369380 0.00019440
84.23400000 0.01314100 0.00000956
30.54500000 0.03717900 0.00570280
12.02000000 0.08599900 0.01234400
5.04950000 0.13048000 0.10403000
2.17190000 0.13871000 0.18882000
0.93410000 0.00000000 0.42111000
1 0 0 1 1
0.38918000 1.00000000
1 0 0 1 1
0.17402000 1.00000000
1 0 0 1 1
0.07602800 1.00000000
1 0 0 1 1
0.03226500 1.00000000
1 1 1 4 1
27.80000000 0.00146992
6.46000000 0.01290300
1.96000000 0.04633670
0.63000000 0.18363000
1 1 1 1 1
0.24000000 1.00000000
1 1 1 1 1
0.09000000 1.00000000
1 2 2 1 1
0.80000000 1.00000000
1 2 2 1 1
0.25000000 1.00000000
1 3 3 1 1
0.55000000 1.00000000
# BORON
B pc-3
17
1 0 0 10 2
57415.00000000 0.00002984 0.00000000
8601.50000000 0.00023044 0.00000428
1957.80000000 0.00121950 -0.00000707
554.61000000 0.00504630 0.00017669
181.05000000 0.01812300 0.00013538
65.49100000 0.05331800 0.00601230
25.59900000 0.13277000 0.01984700
10.53200000 0.23069000 0.14467000
4.44650000 0.25545000 0.39360000
1.88320000 0.00000000 0.80698000
1 0 0 1 1
0.69831000 1.00000000
1 0 0 1 1
0.34310000 1.00000000
1 0 0 1 1
0.14276000 1.00000000
1 0 0 1 1
0.05815700 1.00000000
1 1 1 5 1
90.11100000 0.00055817
21.16500000 0.00455240
6.56180000 0.02231300
2.56460000 0.05947100
1.05100000 0.16256000
1 1 1 1 1
0.45193000 1.00000000
1 1 1 1 1
0.19468000 1.00000000
1 1 1 1 1
0.08321200 1.00000000
1 1 1 1 1
0.03329700 1.00000000
1 2 2 1 1
4.00000000 1.00000000
1 2 2 1 1
1.05000000 1.00000000
1 2 2 1 1
0.40000000 1.00000000
1 2 2 1 1
0.15000000 1.00000000
1 3 3 1 1
1.20000000 1.00000000
1 3 3 1 1
0.52000000 1.00000000
1 4 4 1 1
1.30000000 1.00000000
# CARBON
C pc-3
17
1 0 0 10 2
87141.00000000 0.00002818 0.00000000
13052.00000000 0.00021819 0.00000259
2970.60000000 0.00115110 -0.00000309
841.46000000 0.00478590 0.00012247
274.59000000 0.01713400 0.00025494
99.21500000 0.05112000 0.00512540
38.69400000 0.12805000 0.02195500
15.91100000 0.22773000 0.14112000
6.76680000 0.24758000 0.41303000
2.89840000 0.00000000 0.82714000
1 0 0 1 1
1.12460000 1.00000000
1 0 0 1 1
0.51446000 1.00000000
1 0 0 1 1
0.21176000 1.00000000
1 0 0 1 1
0.08501700 1.00000000
1 1 1 5 1
148.24000000 0.00050756
34.91200000 0.00421260
10.89400000 0.02133500
4.19340000 0.06232900
1.71340000 0.16642000
1 1 1 1 1
0.73566000 1.00000000
1 1 1 1 1
0.31637000 1.00000000
1 1 1 1 1
0.13242000 1.00000000
1 1 1 1 1
0.05190100 1.00000000
1 2 2 1 1
5.20000000 1.00000000
1 2 2 1 1
1.35000000 1.00000000
1 2 2 1 1
0.52000000 1.00000000
1 2 2 1 1
0.20000000 1.00000000
1 3 3 1 1
1.50000000 1.00000000
1 3 3 1 1
0.65000000 1.00000000
1 4 4 1 1
1.40000000 1.00000000
# NITROGEN
N pc-3
17
1 0 0 10 2
124550.00000000 0.00002667 0.00000000
18656.00000000 0.00020684 0.00000141
4245.10000000 0.00108930 0.00000000
1202.10000000 0.00454630 0.00008144
392.14000000 0.01623700 0.00032439
141.58000000 0.04895700 0.00436210
55.13600000 0.12317000 0.02283800
22.64300000 0.22425000 0.13462000
9.65660000 0.23876000 0.42501000
4.16850000 0.00000000 0.82517000
1 0 0 1 1
1.66780000 1.00000000
1 0 0 1 1
0.74574000 1.00000000
1 0 0 1 1
0.30516000 1.00000000
1 0 0 1 1
0.12089000 1.00000000
1 1 1 5 1
218.29000000 0.00048281
51.48800000 0.00404200
16.13000000 0.02094600
6.13070000 0.06475700
2.50520000 0.17042000
1 1 1 1 1
1.07300000 1.00000000
1 1 1 1 1
0.45838000 1.00000000
1 1 1 1 1
0.18948000 1.00000000
1 1 1 1 1
0.07335900 1.00000000
1 2 2 1 1
6.00000000 1.00000000
1 2 2 1 1
1.65000000 1.00000000
1 2 2 1 1
0.65000000 1.00000000
1 2 2 1 1
0.25000000 1.00000000
1 3 3 1 1
1.80000000 1.00000000
1 3 3 1 1
0.77000000 1.00000000
1 4 4 1 1
1.50000000 1.00000000
# OXYGEN
O pc-3
17
1 0 0 10 2
164030.00000000 0.00002652 0.00000000
24567.00000000 0.00020571 0.00000133
5591.00000000 0.00108270 0.00000000
1583.60000000 0.00451900 0.00008025
516.67000000 0.01613500 0.00034512
186.56000000 0.04871600 0.00444840
72.69600000 0.12268000 0.02360100
29.99200000 0.22189000 0.13861000
12.89900000 0.23904000 0.42872000
5.61350000 0.00000000 0.84873000
1 0 0 1 1
2.29860000 1.00000000
1 0 0 1 1
0.99980000 1.00000000
1 0 0 1 1
0.40746000 1.00000000
1 0 0 1 1
0.15922000 1.00000000
1 1 1 5 1
272.02000000 0.00054941
64.24300000 0.00458340
20.24900000 0.02357300
7.64380000 0.07433800
3.12320000 0.18755000
1 1 1 1 1
1.32510000 1.00000000
1 1 1 1 1
0.55551000 1.00000000
1 1 1 1 1
0.22229000 1.00000000
1 1 1 1 1
0.08401000 1.00000000
1 2 2 1 1
7.00000000 1.00000000
1 2 2 1 1
2.00000000 1.00000000
1 2 2 1 1
0.80000000 1.00000000
1 2 2 1 1
0.30000000 1.00000000
1 3 3 1 1
2.10000000 1.00000000
1 3 3 1 1
0.90000000 1.00000000
1 4 4 1 1
1.60000000 1.00000000
# FLUORINE
F pc-3
17
1 0 0 10 2
215660.00000000 0.00002538 0.00000000
32299.00000000 0.00019693 0.00000102
7350.40000000 0.00103600 0.00000000
2081.80000000 0.00432940 0.00006810
679.09000000 0.01546200 0.00034620
245.10000000 0.04690300 0.00413970
95.46200000 0.11881000 0.02307300
39.42200000 0.21711000 0.13395000
17.01800000 0.23699000 0.42246000
7.45250000 0.00000000 0.85999000
1 0 0 1 1
3.13290000 1.00000000
1 0 0 1 1
1.33950000 1.00000000
1 0 0 1 1
0.54218000 1.00000000
1 0 0 1 1
0.20904000 1.00000000
1 1 1 5 1
351.22000000 0.00055263
82.97800000 0.00462850
26.26700000 0.02380200
9.93070000 0.07626200
4.06700000 0.18964000
1 1 1 1 1
1.72460000 1.00000000
1 1 1 1 1
0.71976000 1.00000000
1 1 1 1 1
0.28624000 1.00000000
1 1 1 1 1
0.10789000 1.00000000
1 2 2 1 1
8.40000000 1.00000000
1 2 2 1 1
2.60000000 1.00000000
1 2 2 1 1
1.00000000 1.00000000
1 2 2 1 1
0.35000000 1.00000000
1 3 3 1 1
2.60000000 1.00000000
1 3 3 1 1
1.05000000 1.00000000
1 4 4 1 1
1.70000000 1.00000000
# NEON
Ne pc-3
17
1 0 0 10 2
270660.00000000 0.00001247 0.00000000
40541.00000000 0.00009678 0.00000000
9226.50000000 0.00050863 0.00000065
2613.20000000 0.00212860 0.00002741
852.39000000 0.00759220 0.00018661
307.61000000 0.02311600 0.00194920
119.76000000 0.05861400 0.01177300
49.43700000 0.10807000 0.06614600
21.36900000 0.11660000 0.21457000
9.39210000 0.00000000 0.42987000
1 0 0 1 1
3.98320000 1.00000000
1 0 0 1 1
1.68870000 1.00000000
1 0 0 1 1
0.68030000 1.00000000
1 0 0 1 1
0.26024000 1.00000000
1 1 1 5 1
443.45000000 0.00274680
104.82000000 0.02308100
33.25500000 0.11930000
12.54800000 0.38863000
5.14210000 0.95790000
1 1 1 1 1
2.17830000 1.00000000
1 1 1 1 1
0.90645000 1.00000000
1 1 1 1 1
0.35994000 1.00000000
1 1 1 1 1
0.13515000 1.00000000
1 2 2 1 1
10.00000000 1.00000000
1 2 2 1 1
3.00000000 1.00000000
1 2 2 1 1
1.15000000 1.00000000
1 2 2 1 1
0.40000000 1.00000000
1 3 3 1 1
2.80000000 1.00000000
1 3 3 1 1
1.15000000 1.00000000
1 4 4 1 1
1.80000000 1.00000000
# SODIUM
Na pc-3
11
1 0 0 14 3
421840.00000000 0.00001821 0.00000000 0.00000000
63188.00000000 0.00014153 0.00000000 0.00000000
14381.00000000 0.00074380 0.00000000 0.00000000
4073.70000000 0.00312730 -0.00000659 0.00000000
1329.10000000 0.01124900 -0.00001064 -0.00000126
479.99000000 0.03529200 -0.00026565 -0.00001103
187.36000000 0.09539000 -0.00112860 -0.00007692
77.77000000 0.21001000 -0.00804960 -0.00043274
33.79900000 0.34417000 -0.02603700 -0.00169970
15.12700000 0.32701000 -0.07062200 -0.00435420
6.93200000 0.12122000 -0.01221700 -0.00178400
2.76510000 0.00644090 0.26047000 0.02523700
1.13970000 0.00000000 0.35925000 0.07668600
0.45213000 0.00000000 0.00000000 0.11132000
1 0 0 1 1
0.08260300 1.00000000
1 0 0 1 1
0.04151000 1.00000000
1 0 0 1 1
0.01861800 1.00000000
1 1 1 9 1
1156.80000000 0.00015835
274.42000000 0.00137160
89.13900000 0.00740860
33.25900000 0.03121400
13.55700000 0.09092000
5.96240000 0.20137000
2.68240000 0.30732000
1.19710000 0.33347000
0.51789000 0.22947000
1 1 1 1 1
0.21331000 1.00000000
1 1 1 1 1
0.10000000 1.00000000
1 1 1 1 1
0.03700000 1.00000000
1 2 2 1 1
0.91000000 1.00000000
1 2 2 1 1
0.19000000 1.00000000
1 3 3 1 1
0.27000000 1.00000000
# MAGNESIUM
Mg pc-3
11
1 0 0 14 3
564790.00000000 0.00000788 0.00000000 0.00000000
84589.00000000 0.00006122 0.00000000 0.00000000
19251.00000000 0.00032179 0.00000000 0.00000000
5452.80000000 0.00135380 -0.00000299 0.00000000
1779.10000000 0.00487800 -0.00000639 0.00000380
642.58000000 0.01537600 -0.00013096 0.00003105
250.92000000 0.04208100 -0.00060781 0.00022284
104.19000000 0.09518700 -0.00421360 0.00120920
45.27500000 0.16414000 -0.01490900 0.00476660
20.31800000 0.17119000 -0.04186800 0.01026900
9.33190000 0.07662600 -0.02166700 0.00471000
3.69780000 0.00637870 0.14599000 -0.01339800
1.57250000 0.00000000 0.20166000 0.23482000
0.64949000 0.00000000 0.00000000 0.48791000
1 0 0 1 1
0.15901000 1.00000000
1 0 0 1 1
0.07166500 1.00000000
1 0 0 1 1
0.02994200 1.00000000
1 1 1 9 1
1516.90000000 0.00007161
359.79000000 0.00062314
116.76000000 0.00341360
43.58000000 0.01453100
17.92600000 0.04287000
7.93560000 0.09778900
3.60380000 0.15457000
1.64410000 0.16828000
0.74112000 0.11333000
1 1 1 1 1
0.31666000 1.00000000
1 1 1 1 1
0.14900000 1.00000000
1 1 1 1 1
0.05500000 1.00000000
1 2 2 1 1
1.20000000 1.00000000
1 2 2 1 1
0.25000000 1.00000000
1 3 3 1 1
0.33000000 1.00000000
# ALUMINUM
Al pc-3
15
1 0 0 14 3
721490.00000000 0.00001419 0.00000000 0.00000000
108090.00000000 0.00011026 0.00000000 0.00000000
24605.00000000 0.00057946 0.00000000 0.00000000
6971.40000000 0.00243790 -0.00000493 0.00000000
2274.90000000 0.00879450 -0.00000863 -0.00000016
821.60000000 0.02782100 -0.00020373 -0.00000132
320.78000000 0.07681600 -0.00091455 -0.00000982
133.15000000 0.17710000 -0.00657840 -0.00006244
57.81700000 0.31603000 -0.02395500 -0.00030825
25.95400000 0.35108000 -0.07103100 -0.00125880
11.89900000 0.17619000 -0.05045400 -0.00186120
4.74990000 0.01826800 0.22311000 0.01120900
2.06880000 0.00000000 0.34708000 0.08354100
0.87779000 0.00000000 0.00000000 0.13466000
1 0 0 1 1
0.24951000 1.00000000
1 0 0 1 1
0.11462000 1.00000000
1 0 0 1 1
0.04819300 1.00000000
1 1 1 10 2
2019.70000000 0.00012156 0.00000000
478.63000000 0.00106070 0.00005424
155.02000000 0.00593650 -0.00003765
57.90400000 0.02538200 0.00089364
24.14000000 0.07618800 -0.00359030
10.78900000 0.17997000 -0.00368970
4.97300000 0.30275000 -0.05406900
2.31610000 0.34478000 -0.03337300
1.07910000 0.23763000 0.00454730
0.49159000 0.00000000 0.87054000
1 1 1 1 1
0.20482000 1.00000000
1 1 1 1 1
0.07925600 1.00000000
1 1 1 1 1
0.02892800 1.00000000
1 2 2 1 1
5.60000000 1.00000000
1 2 2 1 1
1.47000000 1.00000000
1 2 2 1 1
0.44000000 1.00000000
1 2 2 1 1
0.16000000 1.00000000
1 3 3 1 1
0.96000000 1.00000000
1 3 3 1 1
0.32000000 1.00000000
1 4 4 1 1
0.58000000 1.00000000
# SILICON
Si pc-3
15
1 0 0 14 3
877450.00000000 0.00001340 0.00000000 0.00000000
131450.00000000 0.00010407 0.00000000 0.00000000
29929.00000000 0.00054678 0.00000000 0.00000000
8480.20000000 0.00230100 -0.00000422 0.00000000
2767.20000000 0.00830540 -0.00000634 -0.00000118
999.40000000 0.02632200 -0.00016910 -0.00001035
390.14000000 0.07303300 -0.00073715 -0.00007432
161.91000000 0.17010000 -0.00544610 -0.00043713
70.30400000 0.30891000 -0.02001000 -0.00193740
31.57900000 0.35473000 -0.06137300 -0.00585630
14.48000000 0.18872000 -0.04900200 -0.00683610
5.83830000 0.02195300 0.17627000 0.02787000
2.59460000 0.00000000 0.30080000 0.12767000
1.12500000 0.00000000 0.00000000 0.17422000
1 0 0 1 1
0.35356000 1.00000000
1 0 0 1 1
0.16160000 1.00000000
1 0 0 1 1
0.06726100 1.00000000
1 1 1 10 2
2303.10000000 0.00013105 0.00000000
545.84000000 0.00114650 0.00000612
177.05000000 0.00636520 -0.00000590
66.37700000 0.02719700 0.00008645
27.60100000 0.08192500 -0.00053049
12.34300000 0.19147000 -0.00089038
5.68940000 0.31583000 -0.00798250
2.64060000 0.35183000 -0.00376310
1.20940000 0.21292000 0.01078700
0.52013000 0.00000000 0.18186000
1 1 1 1 1
0.23256000 1.00000000
1 1 1 1 1
0.09814100 1.00000000
1 1 1 1 1
0.03836000 1.00000000
1 2 2 1 1
6.66000000 1.00000000
1 2 2 1 1
1.75000000 1.00000000
1 2 2 1 1
0.52000000 1.00000000
1 2 2 1 1
0.19000000 1.00000000
1 3 3 1 1
1.15000000 1.00000000
1 3 3 1 1
0.38000000 1.00000000
1 4 4 1 1
0.65000000 1.00000000
# PHOSPHOROUS
P pc-3
15
1 0 0 14 3
1063700.00000000 0.00001251 0.00000000 0.00000000
160000.00000000 0.00009667 0.00000000 0.00000000
36513.00000000 0.00050682 0.00000000 0.00000000
10359.00000000 0.00213100 -0.00000345 0.00000000
3382.80000000 0.00769250 -0.00000534 -0.00000176
1222.30000000 0.02442100 -0.00013814 -0.00001580
477.30000000 0.06812200 -0.00060882 -0.00011353
198.09000000 0.16069000 -0.00450640 -0.00067329
85.99400000 0.29867000 -0.01707100 -0.00303140
38.62700000 0.35878000 -0.05395400 -0.00922920
17.68800000 0.20616000 -0.05149400 -0.01193600
7.25510000 0.02738600 0.13758000 0.03572500
3.26990000 0.00000000 0.27525000 0.15875000
1.43130000 0.00000000 0.00000000 0.21236000
1 0 0 1 1
0.47047000 1.00000000
1 0 0 1 1
0.21289000 1.00000000
1 0 0 1 1
0.08774200 1.00000000
1 1 1 10 2
2762.20000000 0.00012618 0.00000000
654.78000000 0.00110480 0.00000596
212.58000000 0.00614830 -0.00000681
79.89500000 0.02630700 0.00007451
33.36600000 0.07986600 -0.00060664
14.98600000 0.18840000 -0.00126040
6.96800000 0.31362000 -0.00947190
3.28180000 0.35326000 -0.00440140
1.52470000 0.21366000 0.01246600
0.66924000 0.00000000 0.21343000
1 1 1 1 1
0.29929000 1.00000000
1 1 1 1 1
0.12811000 1.00000000
1 1 1 1 1
0.05099200 1.00000000
1 2 2 1 1
7.71000000 1.00000000
1 2 2 1 1
2.03000000 1.00000000
1 2 2 1 1
0.60000000 1.00000000
1 2 2 1 1
0.22000000 1.00000000
1 3 3 1 1
1.34000000 1.00000000
1 3 3 1 1
0.45000000 1.00000000
1 4 4 1 1
0.72000000 1.00000000
# SULFUR
S pc-3
15
1 0 0 14 3
1250400.00000000 0.00001202 0.00000000 0.00000000
188080.00000000 0.00009294 0.00000000 0.00000000
42918.00000000 0.00048720 0.00000000 0.00000000
12179.00000000 0.00204790 -0.00000304 0.00000000
3978.70000000 0.00738970 -0.00000465 -0.00000231
1438.10000000 0.02348100 -0.00012316 -0.00001956
561.67000000 0.06568500 -0.00054723 -0.00014386
233.11000000 0.15597000 -0.00407020 -0.00084419
101.22000000 0.29322000 -0.01565200 -0.00386210
45.49300000 0.36011000 -0.05030900 -0.01181300
20.84700000 0.21506000 -0.05151700 -0.01611400
8.64920000 0.03078200 0.11823000 0.04149200
3.94560000 0.00000000 0.25628000 0.18517000
1.74720000 0.00000000 0.00000000 0.23963000
1 0 0 1 1
0.59953000 1.00000000
1 0 0 1 1
0.27127000 1.00000000
1 0 0 1 1
0.11080000 1.00000000
1 1 1 10 2
3285.80000000 0.00012062 0.00000000
778.93000000 0.00105870 0.00000424
252.76000000 0.00591910 -0.00000743
95.10000000 0.02540500 0.00002773
39.82000000 0.07785900 -0.00065028
17.92500000 0.18578000 -0.00189330
8.36990000 0.31347000 -0.01019100
3.96550000 0.35718000 -0.00762910
1.85400000 0.21179000 0.02103200
0.81971000 0.00000000 0.24347000
1 1 1 1 1
0.36117000 1.00000000
1 1 1 1 1
0.15097000 1.00000000
1 1 1 1 1
0.05962000 1.00000000
1 2 2 1 1
8.76000000 1.00000000
1 2 2 1 1
2.30000000 1.00000000
1 2 2 1 1
0.68000000 1.00000000
1 2 2 1 1
0.25000000 1.00000000
1 3 3 1 1
1.53000000 1.00000000
1 3 3 1 1
0.51000000 1.00000000
1 4 4 1 1
0.79000000 1.00000000
# CHLORINE
Cl pc-3
15
1 0 0 14 3
1461100.00000000 0.00001153 0.00000000 0.00000000
219590.00000000 0.00008923 0.00000000 0.00000000
50085.00000000 0.00046811 0.00000000 0.00000000
14206.00000000 0.00196920 -0.00000271 0.00000000
4638.90000000 0.00711120 -0.00000432 -0.00000287
1676.30000000 0.02262500 -0.00010907 -0.00002495
654.51000000 0.06348800 -0.00048853 -0.00018272
271.53000000 0.15173000 -0.00363270 -0.00108210
117.87000000 0.28826000 -0.01414200 -0.00498460
52.98400000 0.36113000 -0.04616700 -0.01541400
24.29200000 0.22303000 -0.05010700 -0.02177400
10.18400000 0.03403100 0.09999900 0.04888100
4.69280000 0.00000000 0.23750000 0.21808000
2.09740000 0.00000000 0.00000000 0.27412000
1 0 0 1 1
0.74867000 1.00000000
1 0 0 1 1
0.33613000 1.00000000
1 0 0 1 1
0.13573000 1.00000000
1 1 1 10 2
3845.70000000 0.00011653 0.00000000
911.23000000 0.00102500 0.00000358
295.64000000 0.00574810 -0.00000778
111.40000000 0.02470000 0.00000677
46.76700000 0.07626300 -0.00069394
21.10600000 0.18343000 -0.00225630
9.90580000 0.31219000 -0.01101800
4.73470000 0.35836000 -0.00936630
2.23640000 0.21176000 0.02517100
1.00710000 0.00000000 0.25574000
1 1 1 1 1
0.44369000 1.00000000
1 1 1 1 1
0.18488000 1.00000000
1 1 1 1 1
0.07326800 1.00000000
1 2 2 1 1
9.81000000 1.00000000
1 2 2 1 1
2.58000000 1.00000000
1 2 2 1 1
0.76000000 1.00000000
1 2 2 1 1
0.28000000 1.00000000
1 3 3 1 1
1.72000000 1.00000000
1 3 3 1 1
0.57000000 1.00000000
1 4 4 1 1
0.86000000 1.00000000
# ARGON
Ar pc-3
15
1 0 0 14 3
1702200.00000000 0.00000551 0.00000000 0.00000000
254910.00000000 0.00004283 0.00000000 0.00000000
58011.00000000 0.00022523 0.00000000 0.00000000
16431.00000000 0.00094887 -0.00000120 0.00000000
5360.50000000 0.00343160 -0.00000200 -0.00000162
1935.40000000 0.01093900 -0.00004943 -0.00001423
755.09000000 0.03079100 -0.00022448 -0.00010427
313.08000000 0.07398700 -0.00166520 -0.00062078
135.88000000 0.14187000 -0.00657890 -0.00288130
61.09200000 0.18089000 -0.02173400 -0.00902010
28.02400000 0.11508000 -0.02485100 -0.01322600
11.86000000 0.01857900 0.04358600 0.02632900
5.51170000 0.00000000 0.11336000 0.12105000
2.48220000 0.00000000 0.00000000 0.15170000
1 0 0 1 1
0.91761000 1.00000000
1 0 0 1 1
0.40703000 1.00000000
1 0 0 1 1
0.16238000 1.00000000
1 1 1 10 2
4415.50000000 0.00005728 0.00000000
1046.30000000 0.00050427 0.00000148
339.54000000 0.00283210 -0.00000423
128.10000000 0.01218600 -0.00000694
53.82300000 0.03792400 -0.00037331
24.30700000 0.09176200 -0.00132140
11.44000000 0.15656000 -0.00599320
5.51320000 0.17875000 -0.00517140
2.63310000 0.10447000 0.01411000
1.21090000 0.00000000 0.13276000
1 1 1 1 1
0.53411000 1.00000000
1 1 1 1 1
0.22314000 1.00000000
1 1 1 1 1
0.08879200 1.00000000
1 2 2 1 1
10.86000000 1.00000000
1 2 2 1 1
2.86000000 1.00000000
1 2 2 1 1
0.84000000 1.00000000
1 2 2 1 1
0.31000000 1.00000000
1 3 3 1 1
1.91000000 1.00000000
1 3 3 1 1
0.63000000 1.00000000
1 4 4 1 1
0.93000000 1.00000000
# POTASSIUM
K pc-3
13
1 0 0 17 4
0.20375D+07 0.13937D-04 -0.26709D-05 0.73357D-06 0.47565D-06
0.30516D+06 0.10833D-03 -0.20797D-04 0.57006D-05 0.36958D-05
0.69446D+05 0.56967D-03 -0.10915D-03 0.30007D-04 0.19458D-04
0.19669D+05 0.24008D-02 -0.46210D-03 0.12656D-03 0.82050D-04
0.64171D+04 0.86873D-02 -0.16722D-02 0.46045D-03 0.29861D-03
0.23169D+04 0.27757D-01 -0.54266D-02 0.14868D-02 0.96393D-03
0.90383D+03 0.78539D-01 -0.15659D-01 0.43333D-02 0.28116D-02
0.37463D+03 0.19113D+00 -0.40718D-01 0.11232D-01 0.72877D-02
0.16254D+03 0.37483D+00 -0.89695D-01 0.25362D-01 0.16490D-01
0.73143D+02 0.50000D+00 -0.15484D+00 0.44231D-01 0.28807D-01
0.33633D+02 0.34575D+00 -0.15303D+00 0.47799D-01 0.31383D-01
0.14693D+02 0.64317D-01 0.93275D-01 -0.34983D-01 -0.23300D-01
0.68519D+01 -0.46261D-02 0.50000D+00 -0.21458D+00 -0.14600D+00
0.31130D+01 0.21093D-02 0.43049D+00 -0.29043D+00 -0.21031D+00
0.12331D+01 -0.10650D-02 0.62772D-01 0.15465D+00 0.13017D+00
0.59366D+00 0.61749D-03 -0.89269D-02 0.50000D+00 0.50000D+00
0.25315D+00 -0.21718D-03 0.22975D-02 0.26264D+00 0.47675D+00
1 0 0 1 1
0.52505D-01 1.0000000
1 0 0 1 1
0.28667D-01 1.0000000
1 0 0 1 1
0.13996D-01 1.0000000
1 1 1 11 2
0.53498D+04 0.14109D-03 -0.35791D-04
0.12676D+04 0.12460D-02 -0.31191D-03
0.41113D+03 0.70398D-02 -0.17944D-02
0.15534D+03 0.30381D-01 -0.76953D-02
0.65684D+02 0.95324D-01 -0.24970D-01
0.29799D+02 0.23597D+00 -0.62505D-01
0.14136D+02 0.41435D+00 -0.11872D+00
0.68802D+01 0.50000D+00 -0.14011D+00
0.33254D+01 0.32581D+00 -0.60933D-01
0.15655D+01 0.72058D-01 0.25777D+00
0.71868D+00 -0.39845D-03 0.50000D+00
1 1 1 1 1
0.31751D+00 1.0000000
1 1 1 1 1
0.13289D+00 1.0000000
1 1 1 1 1
0.38000D-01 1.0000000
1 2 2 3 1
0.12570D+02 0.41832D-01
0.34100D+01 0.19753D+00
0.10520D+01 0.50000D+00
1 2 2 1 1
0.32100D+00 1.0000000
1 2 2 1 1
0.82800D-01 1.0000000
1 2 2 1 1
0.21200D-01 1.0000000
1 3 3 1 1
0.400000D+00 1.0000000
# CALCIUM
Ca pc-3
13
1 0 0 17 4
0.23880D+07 0.13096D-04 -0.26269D-05 0.71253D-06 0.44310D-06
0.35766D+06 0.10179D-03 -0.20446D-04 0.55335D-05 0.34426D-05
0.81408D+05 0.53508D-03 -0.10733D-03 0.29143D-04 0.18120D-04
0.23062D+05 0.22551D-02 -0.45403D-03 0.12277D-03 0.76397D-04
0.75249D+04 0.81624D-02 -0.16447D-02 0.44734D-03 0.27809D-03
0.27172D+04 0.26118D-01 -0.53362D-02 0.14432D-02 0.89844D-03
0.10600D+04 0.74177D-01 -0.15459D-01 0.42259D-02 0.26275D-02
0.43938D+03 0.18210D+00 -0.40358D-01 0.10987D-01 0.68486D-02
0.19071D+03 0.36274D+00 -0.90038D-01 0.25148D-01 0.15662D-01
0.85969D+02 0.50000D+00 -0.15816D+00 0.44541D-01 0.27923D-01
0.39674D+02 0.36832D+00 -0.16839D+00 0.51875D-01 0.32529D-01
0.17788D+02 0.79590D-01 0.61713D-01 -0.23919D-01 -0.14885D-01
0.82730D+01 -0.36485D-02 0.50000D+00 -0.20796D+00 -0.13748D+00
0.37864D+01 0.21449D-02 0.48037D+00 -0.31365D+00 -0.21782D+00
0.15707D+01 -0.12210D-02 0.86373D-01 0.87319D-01 0.67258D-01
0.79202D+00 0.75012D-03 -0.10643D-01 0.50000D+00 0.50000D+00
0.35016D+00 -0.28452D-03 0.29663D-02 0.31216D+00 0.49117D+00
1 0 0 1 1
0.96206D-01 1.0000000
1 0 0 1 1
0.49698D-01 1.0000000
1 0 0 1 1
0.21840D-01 1.0000000
1 1 1 11 2
0.62417D+04 0.13190D-03 -0.35332D-04
0.14786D+04 0.11667D-02 -0.30823D-03
0.47955D+03 0.66117D-02 -0.17797D-02
0.18148D+03 0.28556D-01 -0.76341D-02
0.77017D+02 0.90262D-01 -0.24972D-01
0.35045D+02 0.22623D+00 -0.63273D-01
0.16721D+02 0.40369D+00 -0.12233D+00
0.82145D+01 0.50000D+00 -0.14872D+00
0.40200D+01 0.34119D+00 -0.75174D-01
0.19362D+01 0.84115D-01 0.24257D+00
0.91987D+00 0.79130D-03 0.50000D+00
1 1 1 1 1
0.42266D+00 1.0000000
1 1 1 1 1
0.18262D+00 1.0000000
1 1 1 1 1
0.52300D-01 1.0000000
1 2 2 3 1
0.20260D+02 0.33151D-01
0.55900D+01 0.17577D+00
0.17950D+01 0.50000D+00
1 2 2 1 1
0.59800D+00 1.0000000
1 2 2 1 1
0.17980D+00 1.0000000
1 2 2 1 1
0.51000D-01 1.0000000
1 3 3 1 1
0.500000D+00 1.0000000
# GALLIUM
Ga pc-3
15
1 0 0 17 4
0.71894D+07 0.10482D-04 -0.19391D-05 0.60455D-06 0.34969D-06
0.10768D+07 0.81504D-04 -0.15075D-04 0.46949D-05 0.27167D-05
0.24504D+06 0.42848D-03 -0.79308D-04 0.24738D-04 0.14307D-04
0.69419D+05 0.18075D-02 -0.33477D-03 0.10423D-03 0.60321D-04
0.22645D+05 0.65561D-02 -0.12189D-02 0.38062D-03 0.22010D-03
0.81746D+04 0.21097D-01 -0.39528D-02 0.12317D-02 0.71312D-03
0.31884D+04 0.60705D-01 -0.11621D-01 0.36444D-02 0.21079D-02
0.13215D+04 0.15368D+00 -0.30796D-01 0.96687D-02 0.56052D-02
0.57481D+03 0.32343D+00 -0.71939D-01 0.23014D-01 0.13337D-01
0.26075D+03 0.50000D+00 -0.13527D+00 0.44066D-01 0.25690D-01
0.12213D+03 0.45386D+00 -0.17706D+00 0.61768D-01 0.36092D-01
0.58439D+02 0.15770D+00 -0.32407D-01 0.10461D-01 0.64489D-02
0.26599D+02 0.69506D-02 0.39087D+00 -0.18723D+00 -0.11516D+00
0.12598D+02 0.39553D-03 0.50000D+00 -0.35766D+00 -0.22947D+00
0.58757D+01 -0.32454D-03 0.13124D+00 0.13844D-01 0.95312D-02
0.26792D+01 0.17452D-03 -0.14993D-02 0.50000D+00 0.44379D+00
0.11596D+01 -0.71685D-04 0.12386D-02 0.34317D+00 0.50000D+00
1 0 0 1 1
0.33223D+00 1.0000000
1 0 0 1 1
0.15498D+00 1.0000000
1 0 0 1 1
0.61644D-01 1.0000000
1 1 1 13 3
0.17316D+05 0.11522D-03 -0.33313D-04 -0.26357D-04
0.41001D+04 0.10212D-02 -0.29653D-03 -0.23412D-03
0.13305D+04 0.58472D-02 -0.17007D-02 -0.13463D-02
0.50616D+03 0.25431D-01 -0.74892D-02 -0.59213D-02
0.21528D+03 0.84249D-01 -0.25261D-01 -0.20057D-01
0.98046D+02 0.22065D+00 -0.68943D-01 -0.54813D-01
0.46764D+02 0.41648D+00 -0.13782D+00 -0.11057D+00
0.23101D+02 0.50000D+00 -0.17022D+00 -0.13644D+00
0.11600D+02 0.31073D+00 -0.42146D-01 -0.27731D-01
0.57896D+01 0.65685D-01 0.29894D+00 0.28555D+00
0.27426D+01 0.11263D-02 0.50000D+00 0.50000D+00
0.12569D+01 0.24455D-03 0.33455D+00 0.35095D+00
0.53460D+00 -0.10739D-03 0.63648D-01 -0.38396D+00
1 1 1 1 1
0.20974D+00 1.0000000
1 1 1 1 1
0.80136D-01 1.0000000
1 1 1 1 1
0.28970D-01 1.0000000
1 2 2 8 1
0.49859D+03 0.70367D-03
0.15048D+03 0.62530D-02
0.58756D+02 0.31266D-01
0.25681D+02 0.10971D+00
0.11682D+02 0.26741D+00
0.55423D+01 0.43469D+00
0.25987D+01 0.50000D+00
0.11808D+01 0.43031D+00
1 2 2 1 1
0.51026D+00 1.0000000
1 2 2 1 1
0.20170D+00 1.0000000
1 2 2 1 1
0.81000D-01 1.0000000
1 3 3 1 1
1.160000D+00 1.0000000
1 3 3 1 1
0.290000D+00 1.0000000
1 4 4 1 1
0.440000D+00 1.0000000
# GERMANIUM
Ge pc-3
15
1 0 0 17 4
0.80983D+07 0.99760D-05 -0.17830D-05 0.58141D-06 0.31229D-06
0.12119D+07 0.77657D-04 -0.13875D-04 0.45189D-05 0.24280D-05
0.27566D+06 0.40844D-03 -0.73046D-04 0.23833D-04 0.12800D-04
0.78062D+05 0.17245D-02 -0.30847D-03 0.10043D-03 0.53970D-04
0.25441D+05 0.62690D-02 -0.11260D-02 0.36780D-03 0.19751D-03
0.91688D+04 0.20248D-01 -0.36617D-02 0.11930D-02 0.64134D-03
0.35698D+04 0.58516D-01 -0.10810D-01 0.35457D-02 0.19046D-02
0.14779D+04 0.14900D+00 -0.28729D-01 0.94270D-02 0.50744D-02
0.64285D+03 0.31662D+00 -0.67550D-01 0.22592D-01 0.12159D-01
0.29196D+03 0.50000D+00 -0.12847D+00 0.43673D-01 0.23640D-01
0.13712D+03 0.47377D+00 -0.17428D+00 0.63382D-01 0.34407D-01
0.66021D+02 0.18164D+00 -0.49665D-01 0.17747D-01 0.99751D-02
0.29676D+02 0.11131D-01 0.36068D+00 -0.17826D+00 -0.10185D+00
0.14128D+02 -0.35783D-03 0.50000D+00 -0.36760D+00 -0.21939D+00
0.66970D+01 0.19697D-05 0.14780D+00 -0.22695D-01 -0.15453D-01
0.30410D+01 0.28529D-04 0.67002D-03 0.50000D+00 0.41414D+00
0.13326D+01 -0.16643D-04 0.10144D-02 0.37395D+00 0.50000D+00
1 0 0 1 1
0.41513D+00 1.0000000
1 0 0 1 1
0.19796D+00 1.0000000
1 0 0 1 1
0.78803D-01 1.0000000
1 1 1 13 3
0.18319D+05 0.11711D-03 -0.33791D-04 0.24689D-04
0.43388D+04 0.10372D-02 -0.30095D-03 0.22016D-03
0.14084D+04 0.59347D-02 -0.17228D-02 0.12595D-02
0.53595D+03 0.25818D-01 -0.75999D-02 0.55678D-02
0.22772D+03 0.85738D-01 -0.25674D-01 0.18829D-01
0.10358D+03 0.22460D+00 -0.70265D-01 0.51815D-01
0.49288D+02 0.42322D+00 -0.14007D+00 0.10378D+00
0.24269D+02 0.50000D+00 -0.17028D+00 0.12714D+00
0.12161D+02 0.29906D+00 -0.29699D-01 0.13392D-01
0.60571D+01 0.58770D-01 0.31297D+00 -0.27682D+00
0.28656D+01 0.79084D-03 0.50000D+00 -0.48239D+00
0.13099D+01 0.20085D-03 0.31085D+00 -0.26654D+00
0.52487D+00 -0.92061D-04 0.47309D-01 0.50000D+00
1 1 1 1 1
0.23379D+00 1.0000000
1 1 1 1 1
0.97666D-01 1.0000000
1 1 1 1 1
0.37811D-01 1.0000000
1 2 2 8 1
0.58327D+03 0.60303D-03
0.17668D+03 0.53976D-02
0.68981D+02 0.27819D-01
0.30008D+02 0.10158D+00
0.13692D+02 0.25222D+00
0.65483D+01 0.42428D+00
0.31090D+01 0.50000D+00
0.14407D+01 0.42947D+00
1 2 2 1 1
0.63896D+00 1.0000000
1 2 2 1 1
0.26123D+00 1.0000000
1 2 2 1 1
0.10400D+00 1.0000000
1 3 3 1 1
1.280000D+00 1.0000000
1 3 3 1 1
0.320000D+00 1.0000000
1 4 4 1 1
0.480000D+00 1.0000000
# ARSENIC
As pc-3
15
1 0 0 17 4
0.87002D+07 0.99875D-05 -0.17535D-05 0.58919D-06 0.30127D-06
0.13028D+07 0.77655D-04 -0.13628D-04 0.45736D-05 0.23394D-05
0.29658D+06 0.40800D-03 -0.71676D-04 0.24098D-04 0.12321D-04
0.84061D+05 0.17199D-02 -0.30218D-03 0.10137D-03 0.51860D-04
0.27444D+05 0.62331D-02 -0.10998D-02 0.37018D-03 0.18924D-03
0.99138D+04 0.20073D-01 -0.35646D-02 0.11966D-02 0.61240D-03
0.38689D+04 0.57888D-01 -0.10500D-01 0.35493D-02 0.18149D-02
0.16055D+04 0.14729D+00 -0.27852D-01 0.94157D-02 0.48250D-02
0.70023D+03 0.31360D+00 -0.65501D-01 0.22572D-01 0.11566D-01
0.31895D+03 0.50000D+00 -0.12516D+00 0.43803D-01 0.22574D-01
0.15028D+03 0.48511D+00 -0.17283D+00 0.64668D-01 0.33432D-01
0.72646D+02 0.19669D+00 -0.59317D-01 0.22184D-01 0.11828D-01
0.32554D+02 0.14072D-01 0.34200D+00 -0.17293D+00 -0.94214D-01
0.15595D+02 -0.87185D-03 0.50000D+00 -0.37450D+00 -0.21323D+00
0.74883D+01 0.23271D-03 0.16086D+00 -0.48591D-01 -0.31469D-01
0.33900D+01 -0.75755D-04 0.26982D-02 0.50000D+00 0.39912D+00
0.15049D+01 0.27301D-04 0.74798D-03 0.39590D+00 0.50000D+00
1 0 0 1 1
0.49276D+00 1.0000000
1 0 0 1 1
0.23872D+00 1.0000000
1 0 0 1 1
0.95580D-01 1.0000000
1 1 1 13 3
0.19946D+05 0.11287D-03 -0.32769D-04 0.21329D-04
0.47248D+04 0.99972D-03 -0.29185D-03 0.19010D-03
0.15337D+04 0.57281D-02 -0.16731D-02 0.10898D-02
0.58368D+03 0.24966D-01 -0.73936D-02 0.48235D-02
0.24800D+03 0.83380D-01 -0.25117D-01 0.16414D-01
0.11276D+03 0.21995D+00 -0.69211D-01 0.45463D-01
0.53681D+02 0.41819D+00 -0.13922D+00 0.91997D-01
0.26456D+02 0.50000D+00 -0.17182D+00 0.11430D+00
0.13277D+02 0.30440D+00 -0.34407D-01 0.15194D-01
0.66252D+01 0.61692D-01 0.30702D+00 -0.24546D+00
0.31521D+01 0.87519D-03 0.50000D+00 -0.43626D+00
0.14546D+01 0.23722D-03 0.30878D+00 -0.23067D+00
0.58259D+00 -0.11529D-03 0.45626D-01 0.50000D+00
1 1 1 1 1
0.27023D+00 1.0000000
1 1 1 1 1
0.11753D+00 1.0000000
1 1 1 1 1
0.47220D-01 1.0000000
1 2 2 8 1
0.61499D+03 0.63542D-03
0.18619D+03 0.56957D-02
0.72746D+02 0.29212D-01
0.31780D+02 0.10528D+00
0.14543D+02 0.26025D+00
0.69559D+01 0.43163D+00
0.33037D+01 0.50000D+00
0.15343D+01 0.40597D+00
1 2 2 1 1
0.68172D+00 1.0000000
1 2 2 1 1
0.27389D+00 1.0000000
1 2 2 1 1
0.11000D+00 1.0000000
1 3 3 1 1
1.410000D+00 1.0000000
1 3 3 1 1
0.350000D+00 1.0000000
1 4 4 1 1
0.530000D+00 1.0000000
# SELENIUM
Se pc-3
15
1 0 0 17 4
0.98520D+07 0.92597D-05 -0.16038D-05 0.56053D-06 0.27006D-06
0.14754D+07 0.71979D-04 -0.12459D-04 0.43486D-05 0.20957D-05
0.33589D+06 0.37831D-03 -0.65570D-04 0.22932D-04 0.11047D-04
0.95154D+05 0.15965D-02 -0.27662D-03 0.96503D-04 0.46514D-04
0.31046D+05 0.57935D-02 -0.10083D-02 0.35305D-03 0.17007D-03
0.11207D+05 0.18698D-01 -0.32721D-02 0.11422D-02 0.55070D-03
0.43699D+04 0.54135D-01 -0.96725D-02 0.34006D-02 0.16386D-02
0.18114D+04 0.13886D+00 -0.25779D-01 0.90578D-02 0.43728D-02
0.78912D+03 0.29976D+00 -0.61229D-01 0.21929D-01 0.10589D-01
0.35908D+03 0.49106D+00 -0.11899D+00 0.43210D-01 0.20976D-01
0.16904D+03 0.50000D+00 -0.17078D+00 0.66185D-01 0.32254D-01
0.81666D+02 0.22239D+00 -0.75387D-01 0.29749D-01 0.14852D-01
0.36108D+02 0.19329D-01 0.31422D+00 -0.16324D+00 -0.83805D-01
0.17384D+02 -0.18743D-02 0.50000D+00 -0.38257D+00 -0.20556D+00
0.84334D+01 0.68740D-03 0.17888D+00 -0.83256D-01 -0.50230D-01
0.37904D+01 -0.28228D-03 0.54547D-02 0.50000D+00 0.37858D+00
0.16991D+01 0.12122D-03 0.37009D-03 0.42336D+00 0.50000D+00
1 0 0 1 1
0.58236D+00 1.0000000
1 0 0 1 1
0.28424D+00 1.0000000
1 0 0 1 1
0.11374D+00 1.0000000
1 1 1 13 3
0.23660D+05 0.93854D-04 -0.27888D-04 -0.21006D-04
0.55992D+04 0.83450D-03 -0.24843D-03 -0.18689D-03
0.18162D+04 0.48033D-02 -0.14350D-02 -0.10815D-02
0.69251D+03 0.20965D-01 -0.63236D-02 -0.47645D-02
0.29534D+03 0.71115D-01 -0.21854D-01 -0.16525D-01
0.13449D+03 0.19301D+00 -0.61524D-01 -0.46656D-01
0.64336D+02 0.38320D+00 -0.12955D+00 -0.99101D-01
0.31941D+02 0.50000D+00 -0.17590D+00 -0.13512D+00
0.16126D+02 0.35399D+00 -0.79676D-01 -0.56051D-01
0.81097D+01 0.93103D-01 0.24969D+00 0.23532D+00
0.39104D+01 0.29434D-02 0.50000D+00 0.50000D+00
0.18470D+01 0.40621D-03 0.36326D+00 0.36384D+00
0.81737D+00 -0.22436D-03 0.74397D-01 -0.37730D+00
1 1 1 1 1
0.37000D+00 1.0000000
1 1 1 1 1
0.15277D+00 1.0000000
1 1 1 1 1
0.58996D-01 1.0000000
1 2 2 8 1
0.74511D+03 0.50094D-03
0.22627D+03 0.45486D-02
0.88192D+02 0.24374D-01
0.38249D+02 0.92564D-01
0.17596D+02 0.23484D+00
0.85125D+01 0.41168D+00
0.41102D+01 0.50000D+00
0.19548D+01 0.42224D+00
1 2 2 1 1
0.89611D+00 1.0000000
1 2 2 1 1
0.37932D+00 1.0000000
1 2 2 1 1
0.15200D+00 1.0000000
1 3 3 1 1
1.550000D+00 1.0000000
1 3 3 1 1
0.390000D+00 1.0000000
1 4 4 1 1
0.580000D+00 1.0000000
# BROMINE
Br pc-3
15
1 0 0 17 4
0.10707D+08 0.89026D-05 -0.15548D-05 0.55247D-06 0.25994D-06
0.16020D+07 0.69287D-04 -0.12093D-04 0.42911D-05 0.20196D-05
0.36452D+06 0.36432D-03 -0.63670D-04 0.22639D-04 0.10651D-04
0.10325D+06 0.15377D-02 -0.26862D-03 0.95275D-04 0.44847D-04
0.33687D+05 0.55794D-02 -0.97912D-03 0.34854D-03 0.16396D-03
0.12161D+05 0.18015D-01 -0.31777D-02 0.11277D-02 0.53101D-03
0.47418D+04 0.52218D-01 -0.94023D-02 0.33607D-02 0.15814D-02
0.19656D+04 0.13421D+00 -0.25085D-01 0.89597D-02 0.42244D-02
0.85664D+03 0.29097D+00 -0.59732D-01 0.21744D-01 0.10254D-01
0.39000D+03 0.48147D+00 -0.11682D+00 0.43106D-01 0.20439D-01
0.18371D+03 0.50000D+00 -0.17012D+00 0.66937D-01 0.31863D-01
0.88786D+02 0.23127D+00 -0.82344D-01 0.33187D-01 0.16180D-01
0.39182D+02 0.21773D-01 0.30102D+00 -0.15833D+00 -0.79531D-01
0.18952D+02 -0.23185D-02 0.50000D+00 -0.38589D+00 -0.20291D+00
0.92567D+01 0.89252D-03 0.18933D+00 -0.10130D+00 -0.60127D-01
0.41452D+01 -0.37530D-03 0.72305D-02 0.50000D+00 0.37582D+00
0.18755D+01 0.16629D-03 0.89733D-04 0.43477D+00 0.50000D+00
1 0 0 1 1
0.65038D+00 1.0000000
1 0 0 1 1
0.32073D+00 1.0000000
1 0 0 1 1
0.13005D+00 1.0000000
1 1 1 13 3
0.25337D+05 0.92564D-04 -0.27515D-04 -0.20311D-04
0.60012D+04 0.82209D-03 -0.24492D-03 -0.18066D-03
0.19476D+04 0.47303D-02 -0.14138D-02 -0.10443D-02
0.74295D+03 0.20661D-01 -0.62370D-02 -0.46082D-02
0.31679D+03 0.70328D-01 -0.21622D-01 -0.16026D-01
0.14424D+03 0.19149D+00 -0.61104D-01 -0.45458D-01
0.69004D+02 0.38191D+00 -0.12921D+00 -0.96940D-01
0.34271D+02 0.50000D+00 -0.17635D+00 -0.13309D+00
0.17322D+02 0.35510D+00 -0.80112D-01 -0.54787D-01
0.87272D+01 0.93923D-01 0.24803D+00 0.23139D+00
0.42222D+01 0.30254D-02 0.50000D+00 0.50000D+00
0.20030D+01 0.40529D-03 0.35622D+00 0.34178D+00
0.87968D+00 -0.22787D-03 0.68037D-01 -0.44475D+00
1 1 1 1 1
0.40713D+00 1.0000000
1 1 1 1 1
0.17139D+00 1.0000000
1 1 1 1 1
0.67851D-01 1.0000000
1 2 2 8 1
0.80710D+03 0.49253D-03
0.24520D+03 0.44893D-02
0.95574D+02 0.24177D-01
0.41515D+02 0.92054D-01
0.19147D+02 0.23453D+00
0.92814D+01 0.41231D+00
0.44951D+01 0.50000D+00
0.21495D+01 0.40986D+00
1 2 2 1 1
0.99179D+00 1.0000000
1 2 2 1 1
0.41734D+00 1.0000000
1 2 2 1 1
0.16700D+00 1.0000000
1 3 3 1 1
1.700000D+00 1.0000000
1 3 3 1 1
0.430000D+00 1.0000000
1 4 4 1 1
0.640000D+00 1.0000000
# KRYPTON
Kr pc-3
15
1 0 0 17 4
0.11581D+08 0.85888D-05 -0.15126D-05 0.54637D-06 0.25063D-06
0.17342D+07 0.66791D-04 -0.11755D-04 0.42403D-05 0.19455D-05
0.39466D+06 0.35120D-03 -0.61894D-04 0.22371D-04 0.10261D-04
0.11179D+06 0.14824D-02 -0.26113D-03 0.94151D-04 0.43204D-04
0.36470D+05 0.53806D-02 -0.95213D-03 0.34454D-03 0.15802D-03
0.13166D+05 0.17373D-01 -0.30895D-02 0.11145D-02 0.51159D-03
0.51355D+04 0.50373D-01 -0.91412D-02 0.33212D-02 0.15237D-02
0.21298D+04 0.12970D+00 -0.24408D-01 0.88610D-02 0.40727D-02
0.92866D+03 0.28240D+00 -0.58266D-01 0.21555D-01 0.99113D-02
0.42301D+03 0.47197D+00 -0.11469D+00 0.42996D-01 0.19874D-01
0.19935D+03 0.50000D+00 -0.16945D+00 0.67669D-01 0.31422D-01
0.96325D+02 0.24026D+00 -0.89186D-01 0.36680D-01 0.17409D-01
0.42451D+02 0.24296D-01 0.28769D+00 -0.15319D+00 -0.75092D-01
0.20626D+02 -0.27356D-02 0.50000D+00 -0.38895D+00 -0.19989D+00
0.10130D+02 0.10813D-02 0.20022D+00 -0.12002D+00 -0.69511D-01
0.45234D+01 -0.45973D-03 0.90589D-02 0.50000D+00 0.37128D+00
0.20635D+01 0.20827D-03 -0.18586D-03 0.44661D+00 0.50000D+00
1 0 0 1 1
0.72508D+00 1.0000000
1 0 0 1 1
0.35825D+00 1.0000000
1 0 0 1 1
0.14646D+00 1.0000000
1 1 1 13 3
0.27327D+05 0.90094D-04 -0.26865D-04 -0.19559D-04
0.64694D+04 0.80081D-03 -0.23934D-03 -0.17412D-03
0.20991D+04 0.46134D-02 -0.13831D-02 -0.10076D-02
0.80082D+03 0.20172D-01 -0.61083D-02 -0.44512D-02
0.34153D+03 0.68894D-01 -0.21244D-01 -0.15533D-01
0.15555D+03 0.18836D+00 -0.60285D-01 -0.44246D-01
0.74469D+02 0.37826D+00 -0.12835D+00 -0.95044D-01
0.37022D+02 0.50000D+00 -0.17719D+00 -0.13204D+00
0.18741D+02 0.36013D+00 -0.84021D-01 -0.57015D-01
0.94685D+01 0.97661D-01 0.24184D+00 0.22516D+00
0.46022D+01 0.34200D-02 0.50000D+00 0.50000D+00
0.21964D+01 0.40170D-03 0.35521D+00 0.33291D+00
0.96661D+00 -0.23063D-03 0.66063D-01 -0.47942D+00
1 1 1 1 1
0.45189D+00 1.0000000
1 1 1 1 1
0.19315D+00 1.0000000
1 1 1 1 1
0.77913D-01 1.0000000
1 2 2 8 1
0.10220D+04 0.36153D-03
0.31079D+03 0.33764D-02
0.12034D+03 0.19214D-01
0.52104D+02 0.76214D-01
0.24487D+02 0.19895D+00
0.12115D+02 0.37981D+00
0.60408D+01 0.50000D+00
0.29982D+01 0.46194D+00
1 2 2 1 1
0.14391D+01 1.0000000
1 2 2 1 1
0.64266D+00 1.0000000
1 2 2 1 1
0.25700D+00 1.0000000
1 3 3 1 1
1.870000D+00 1.0000000
1 3 3 1 1
0.470000D+00 1.0000000
1 4 4 1 1
0.700000D+00 1.0000000
# SCANDIUM (20s,14p,10d,3f,2g,1h) -> [7s,5p,4d,3f,2g,1h]
Sc pc-3
18
1 0 0 17 4
0.27455D+07 0.12517D-04 -0.25347D-05 0.69133D-06 0.41859D-06
0.41107D+06 0.97346D-04 -0.19733D-04 0.53706D-05 0.32525D-05
0.93538D+05 0.51188D-03 -0.10366D-03 0.28302D-04 0.17135D-04
0.26494D+05 0.21582D-02 -0.43842D-03 0.11922D-03 0.72212D-04
0.86429D+04 0.78166D-02 -0.15901D-02 0.43484D-03 0.26325D-03
0.31200D+04 0.25050D-01 -0.51606D-02 0.14037D-02 0.85046D-03
0.12168D+04 0.71345D-01 -0.14997D-01 0.41216D-02 0.24959D-02
0.50424D+03 0.17623D+00 -0.39269D-01 0.10751D-01 0.65217D-02
0.21888D+03 0.35485D+00 -0.88405D-01 0.24818D-01 0.15058D-01
0.98769D+02 0.50000D+00 -0.15718D+00 0.44523D-01 0.27150D-01
0.45696D+02 0.38368D+00 -0.17507D+00 0.54093D-01 0.33096D-01
0.20814D+02 0.91196D-01 0.41221D-01 -0.16904D-01 -0.10298D-01
0.96374D+01 -0.25067D-02 0.49010D+00 -0.20400D+00 -0.13093D+00
0.44339D+01 0.20047D-02 0.50000D+00 -0.32403D+00 -0.21961D+00
0.18914D+01 -0.11623D-02 0.98542D-01 0.61096D-01 0.47213D-01
0.94923D+00 0.69730D-03 -0.96862D-02 0.50000D+00 0.47489D+00
0.41858D+00 -0.26904D-03 0.28597D-02 0.32822D+00 0.50000D+00
1 0 0 1 1
0.12270D+00 1.0000000
1 0 0 1 1
0.60831D-01 1.0000000
1 0 0 1 1
0.25511D-01 1.0000000
1 1 1 11 2
0.71514D+04 0.12540D-03 -0.34151D-04
0.16940D+04 0.11101D-02 -0.29847D-03
0.54947D+03 0.63048D-02 -0.17255D-02
0.20820D+03 0.27255D-01 -0.74164D-02
0.88510D+02 0.86873D-01 -0.24437D-01
0.40306D+02 0.22017D+00 -0.62746D-01
0.19265D+02 0.39850D+00 -0.12286D+00
0.94952D+01 0.50000D+00 -0.15229D+00
0.46718D+01 0.34663D+00 -0.78897D-01
0.22688D+01 0.87853D-01 0.24027D+00
0.10802D+01 0.13537D-02 0.50000D+00
1 1 1 1 1
0.49637D+00 1.0000000
1 1 1 1 1
0.21481D+00 1.0000000
1 1 1 1 1
0.61000D-01 1.0000000
1 2 2 7 1
0.11697D+03 0.14588D-02
0.34321D+02 0.12168D-01
0.12620D+02 0.55012D-01
0.54037D+01 0.14240D+00
0.24641D+01 0.30775D+00
0.11323D+01 0.44818D+00
0.51425D+00 0.50000D+00
1 2 2 1 1
0.22852D+00 1.0000000
1 2 2 1 1
0.98744D-01 1.0000000
1 2 2 1 1
0.39444D-01 1.0000000
1 3 3 1 1
3.971000D+00 1.0000000
1 3 3 1 1
1.103000D+00 1.0000000
1 3 3 1 1
0.306000D+00 1.0000000
1 4 4 1 1
2.647000D+00 1.0000000
1 4 4 1 1
0.588000D+00 1.0000000
1 5 5 1 1
1.341000D+00 1.0000000
# TITANIUM (20s,14p,10d,3f,2g,1h) -> [7s,5p,4d,3f,2g,1h]
Ti pc-3
18
1 0 0 17 4
0.30885D+07 0.12198D-04 -0.24381D-05 0.67821D-06 0.41319D-06
0.46252D+06 0.94842D-04 -0.18973D-04 0.52671D-05 0.32097D-05
0.10525D+06 0.49876D-03 -0.99701D-04 0.27761D-04 0.16911D-04
0.29809D+05 0.21032D-02 -0.42159D-03 0.11695D-03 0.71277D-04
0.97243D+04 0.76188D-02 -0.15299D-02 0.42664D-03 0.25987D-03
0.35104D+04 0.24430D-01 -0.49643D-02 0.13776D-02 0.83985D-03
0.13691D+04 0.69687D-01 -0.14453D-01 0.40502D-02 0.24677D-02
0.56735D+03 0.17276D+00 -0.37910D-01 0.10591D-01 0.64647D-02
0.24634D+03 0.35012D+00 -0.85823D-01 0.24565D-01 0.14996D-01
0.11124D+03 0.50000D+00 -0.15382D+00 0.44482D-01 0.27300D-01
0.51549D+02 0.39298D+00 -0.17566D+00 0.55281D-01 0.34032D-01
0.23687D+02 0.98671D-01 0.29341D-01 -0.12967D-01 -0.78831D-02
0.10950D+02 -0.16629D-02 0.47570D+00 -0.20224D+00 -0.13077D+00
0.50563D+01 0.18672D-02 0.50000D+00 -0.32940D+00 -0.22462D+00
0.21869D+01 -0.10767D-02 0.10196D+00 0.57702D-01 0.44961D-01
0.10828D+01 0.63064D-03 -0.86467D-02 0.50000D+00 0.47848D+00
0.47707D+00 -0.24586D-03 0.26746D-02 0.32435D+00 0.50000D+00
1 0 0 1 1
0.14167D+00 1.0000000
1 0 0 1 1
0.68055D-01 1.0000000
1 0 0 1 1
0.28083D-01 1.0000000
1 1 1 11 2
0.81077D+04 0.12019D-03 -0.33306D-04
0.19205D+04 0.10648D-02 -0.29174D-03
0.62280D+03 0.60625D-02 -0.16884D-02
0.23617D+03 0.26238D-01 -0.72769D-02
0.10049D+03 0.84330D-01 -0.24140D-01
0.45753D+02 0.21593D+00 -0.62796D-01
0.21873D+02 0.39570D+00 -0.12422D+00
0.10798D+02 0.50000D+00 -0.15605D+00
0.53329D+01 0.34885D+00 -0.80562D-01
0.26045D+01 0.89267D-01 0.24257D+00
0.12430D+01 0.16655D-02 0.50000D+00
1 1 1 1 1
0.57357D+00 1.0000000
1 1 1 1 1
0.24913D+00 1.0000000
1 1 1 1 1
0.71000D-01 1.0000000
1 2 2 7 1
0.17542D+03 0.86142D-03
0.52202D+02 0.73079D-02
0.20282D+02 0.32009D-01
0.89689D+01 0.10046D+00
0.39602D+01 0.24980D+00
0.18269D+01 0.41424D+00
0.83414D+00 0.50000D+00
1 2 2 1 1
0.36979D+00 1.0000000
1 2 2 1 1
0.15730D+00 1.0000000
1 2 2 1 1
0.61494D-01 1.0000000
1 3 3 1 1
4.368000D+00 1.0000000
1 3 3 1 1
1.213000D+00 1.0000000
1 3 3 1 1
0.337000D+00 1.0000000
1 4 4 1 1
2.912000D+00 1.0000000
1 4 4 1 1
0.647000D+00 1.0000000
1 5 5 1 1
1.475000D+00 1.0000000
# VANADIUM (20s,14p,10d,3f,2g,1h) -> [7s,5p,4d,3f,2g,1h]
V pc-3
18
1 0 0 17 4
0.34546D+07 0.11916D-04 -0.23533D-05 0.66812D-06 0.40372D-06
0.51731D+06 0.92650D-04 -0.18311D-04 0.51890D-05 0.31363D-05
0.11772D+06 0.48717D-03 -0.96232D-04 0.27346D-04 0.16522D-04
0.33343D+05 0.20546D-02 -0.40683D-03 0.11521D-03 0.69643D-04
0.10877D+05 0.74441D-02 -0.14771D-02 0.42036D-03 0.25397D-03
0.39264D+04 0.23884D-01 -0.47928D-02 0.13578D-02 0.82105D-03
0.15313D+04 0.68233D-01 -0.13977D-01 0.39968D-02 0.24154D-02
0.63452D+03 0.16972D+00 -0.36721D-01 0.10475D-01 0.63420D-02
0.27557D+03 0.34594D+00 -0.83546D-01 0.24397D-01 0.14773D-01
0.12452D+03 0.50000D+00 -0.15080D+00 0.44555D-01 0.27120D-01
0.57800D+02 0.40164D+00 -0.17608D+00 0.56465D-01 0.34484D-01
0.26765D+02 0.10604D+00 0.18961D-01 -0.93784D-02 -0.56098D-02
0.12352D+02 -0.76284D-03 0.46230D+00 -0.20086D+00 -0.12878D+00
0.57251D+01 0.17201D-02 0.50000D+00 -0.33468D+00 -0.22615D+00
0.25089D+01 -0.99147D-03 0.10567D+00 0.52380D-01 0.40738D-01
0.12273D+01 0.56803D-03 -0.75960D-02 0.50000D+00 0.47053D+00
0.53925D+00 -0.22430D-03 0.24862D-02 0.32603D+00 0.50000D+00
1 0 0 1 1
0.16398D+00 1.0000000
1 0 0 1 1
0.75963D-01 1.0000000
1 0 0 1 1
0.30570D-01 1.0000000
1 1 1 11 2
0.91030D+04 0.11621D-03 -0.32597D-04
0.21558D+04 0.10302D-02 -0.28618D-03
0.69916D+03 0.58744D-02 -0.16560D-02
0.26537D+03 0.25441D-01 -0.71543D-02
0.11299D+03 0.82348D-01 -0.23862D-01
0.51446D+02 0.21262D+00 -0.62766D-01
0.24598D+02 0.39384D+00 -0.12520D+00
0.12157D+02 0.50000D+00 -0.15901D+00
0.60245D+01 0.35011D+00 -0.81156D-01
0.29557D+01 0.90081D-01 0.24438D+00
0.14111D+01 0.19197D-02 0.50000D+00
1 1 1 1 1
0.65058D+00 1.0000000
1 1 1 1 1
0.28219D+00 1.0000000
1 1 1 1 1
0.81000D-01 1.0000000
1 2 2 7 1
0.20661D+03 0.81491D-03
0.61670D+02 0.69690D-02
0.24028D+02 0.31300D-01
0.10576D+02 0.10153D+00
0.46823D+01 0.25206D+00
0.21713D+01 0.41796D+00
0.99731D+00 0.50000D+00
1 2 2 1 1
0.44516D+00 1.0000000
1 2 2 1 1
0.18977D+00 1.0000000
1 2 2 1 1
0.73987D-01 1.0000000
1 3 3 1 1
4.804000D+00 1.0000000
1 3 3 1 1
1.335000D+00 1.0000000
1 3 3 1 1
0.371000D+00 1.0000000
1 4 4 1 1
3.203000D+00 1.0000000
1 4 4 1 1
0.712000D+00 1.0000000
1 5 5 1 1
1.623000D+00 1.0000000
# CHROMIUM (20s,14p,10d,3f,2g,1h) -> [7s,5p,4d,3f,2g,1h]
Cr pc-3
18
1 0 0 17 4
0.38062D+07 0.11791D-04 -0.23175D-05 0.66614D-06 0.40252D-06
0.56978D+06 0.91708D-04 -0.18035D-04 0.51754D-05 0.31281D-05
0.12968D+06 0.48204D-03 -0.94764D-04 0.27261D-04 0.16471D-04
0.36746D+05 0.20312D-02 -0.40019D-03 0.11477D-03 0.69378D-04
0.11992D+05 0.73583D-02 -0.14532D-02 0.41861D-03 0.25291D-03
0.43299D+04 0.23607D-01 -0.47129D-02 0.13523D-02 0.81774D-03
0.16892D+04 0.67459D-01 -0.13751D-01 0.39799D-02 0.24051D-02
0.70025D+03 0.16804D+00 -0.36146D-01 0.10446D-01 0.63243D-02
0.30430D+03 0.34353D+00 -0.82451D-01 0.24369D-01 0.14756D-01
0.13763D+03 0.50000D+00 -0.14947D+00 0.44774D-01 0.27255D-01
0.63984D+02 0.40692D+00 -0.17674D+00 0.57326D-01 0.35010D-01
0.29776D+02 0.11078D+00 0.13033D-01 -0.72192D-02 -0.42702D-02
0.13758D+02 -0.17026D-03 0.45486D+00 -0.20080D+00 -0.12875D+00
0.64010D+01 0.16314D-02 0.50000D+00 -0.33833D+00 -0.22836D+00
0.28345D+01 -0.93404D-03 0.10774D+00 0.52206D-01 0.40720D-01
0.13701D+01 0.52354D-03 -0.66659D-02 0.50000D+00 0.46750D+00
0.60066D+00 -0.20853D-03 0.22903D-02 0.32477D+00 0.50000D+00
1 0 0 1 1
0.18525D+00 1.0000000
1 0 0 1 1
0.83011D-01 1.0000000
1 0 0 1 1
0.32758D-01 1.0000000
1 1 1 11 2
0.10099D+05 0.11389D-03 -0.32241D-04
0.23923D+04 0.10092D-02 -0.28341D-03
0.77610D+03 0.57593D-02 -0.16387D-02
0.29478D+03 0.24959D-01 -0.70972D-02
0.12558D+03 0.81220D-01 -0.23759D-01
0.57192D+02 0.21083D+00 -0.63007D-01
0.27355D+02 0.39351D+00 -0.12634D+00
0.13536D+02 0.50000D+00 -0.16146D+00
0.67298D+01 0.34965D+00 -0.80464D-01
0.33168D+01 0.89890D-01 0.24715D+00
0.15834D+01 0.21226D-02 0.50000D+00
1 1 1 1 1
0.72906D+00 1.0000000
1 1 1 1 1
0.31575D+00 1.0000000
1 1 1 1 1
0.90000D-01 1.0000000
1 2 2 7 1
0.22930D+03 0.85079D-03
0.68440D+02 0.73318D-02
0.26605D+02 0.33370D-01
0.11737D+02 0.10680D+00
0.52469D+01 0.26150D+00
0.24447D+01 0.42569D+00
0.11263D+01 0.50000D+00
1 2 2 1 1
0.50320D+00 1.0000000
1 2 2 1 1
0.21363D+00 1.0000000
1 2 2 1 1
0.82645D-01 1.0000000
1 3 3 1 1
5.285000D+00 1.0000000
1 3 3 1 1
1.468000D+00 1.0000000
1 3 3 1 1
0.408000D+00 1.0000000
1 4 4 1 1
3.523000D+00 1.0000000
1 4 4 1 1
0.783000D+00 1.0000000
1 5 5 1 1
1.785000D+00 1.0000000
# MANGANESE (20s,14p,10d,3f,2g,1h) -> [7s,5p,4d,3f,2g,1h]
Mn pc-3
18
1 0 0 17 4
0.42472D+07 0.11432D-04 -0.22316D-05 0.64960D-06 0.39174D-06
0.63549D+06 0.89014D-04 -0.17384D-04 0.50527D-05 0.30479D-05
0.14446D+06 0.46879D-03 -0.91539D-04 0.26666D-04 0.16078D-04
0.40876D+05 0.19792D-02 -0.38721D-03 0.11249D-03 0.67863D-04
0.13327D+05 0.71761D-02 -0.14076D-02 0.41057D-03 0.24754D-03
0.48077D+04 0.23079D-01 -0.45736D-02 0.13295D-02 0.80234D-03
0.18728D+04 0.66162D-01 -0.13390D-01 0.39235D-02 0.23662D-02
0.77555D+03 0.16537D+00 -0.35266D-01 0.10326D-01 0.62396D-02
0.33684D+03 0.33998D+00 -0.80846D-01 0.24187D-01 0.14615D-01
0.15231D+03 0.50000D+00 -0.14754D+00 0.44800D-01 0.27219D-01
0.70843D+02 0.41386D+00 -0.17745D+00 0.58192D-01 0.35458D-01
0.33105D+02 0.11674D+00 0.61164D-02 -0.46186D-02 -0.26360D-02
0.15273D+02 0.56331D-03 0.44641D+00 -0.20008D+00 -0.12803D+00
0.71247D+01 0.15186D-02 0.50000D+00 -0.34153D+00 -0.22966D+00
0.31782D+01 -0.86991D-03 0.10989D+00 0.50744D-01 0.39216D-01
0.15202D+01 0.47875D-03 -0.59685D-02 0.50000D+00 0.46437D+00
0.66397D+00 -0.19132D-03 0.21431D-02 0.32445D+00 0.50000D+00
1 0 0 1 1
0.20535D+00 1.0000000
1 0 0 1 1
0.89815D-01 1.0000000
1 0 0 1 1
0.34836D-01 1.0000000
1 1 1 11 2
0.11175D+05 0.11115D-03 -0.31753D-04
0.26488D+04 0.98407D-03 -0.27932D-03
0.85951D+03 0.56239D-02 -0.16149D-02
0.32660D+03 0.24402D-01 -0.70140D-02
0.13915D+03 0.79878D-01 -0.23583D-01
0.63355D+02 0.20872D+00 -0.63114D-01
0.30289D+02 0.39299D+00 -0.12737D+00
0.14988D+02 0.50000D+00 -0.16388D+00
0.74675D+01 0.34902D+00 -0.79445D-01
0.36886D+01 0.89348D-01 0.25039D+00
0.17603D+01 0.21584D-02 0.50000D+00
1 1 1 1 1
0.80955D+00 1.0000000
1 1 1 1 1
0.34987D+00 1.0000000
1 1 1 1 1
0.10000D+00 1.0000000
1 2 2 7 1
0.26065D+03 0.83078D-03
0.78074D+02 0.71829D-02
0.30399D+02 0.33234D-01
0.13402D+02 0.10779D+00
0.60196D+01 0.26354D+00
0.28178D+01 0.42856D+00
0.13050D+01 0.50000D+00
1 2 2 1 1
0.58711D+00 1.0000000
1 2 2 1 1
0.25066D+00 1.0000000
1 2 2 1 1
0.97262D-01 1.0000000
1 3 3 1 1
5.813000D+00 1.0000000
1 3 3 1 1
1.615000D+00 1.0000000
1 3 3 1 1
0.449000D+00 1.0000000
1 4 4 1 1
3.876000D+00 1.0000000
1 4 4 1 1
0.861000D+00 1.0000000
1 5 5 1 1
1.964000D+00 1.0000000
# IRON (20s,14p,10d,3f,2g,1h) -> [7s,5p,4d,3f,2g,1h]
Fe pc-3
18
1 0 0 17 4
0.46579D+07 0.11285D-04 -0.21892D-05 0.63973D-06 0.39301D-06
0.69747D+06 0.87756D-04 -0.17030D-04 0.49697D-05 0.30538D-05
0.15869D+06 0.46164D-03 -0.89589D-04 0.26197D-04 0.16092D-04
0.44914D+05 0.19505D-02 -0.37915D-03 0.11059D-03 0.67965D-04
0.14630D+05 0.70858D-02 -0.13814D-02 0.40443D-03 0.24841D-03
0.52730D+04 0.22806D-01 -0.44898D-02 0.13105D-02 0.80565D-03
0.20540D+04 0.65386D-01 -0.13148D-01 0.38670D-02 0.23759D-02
0.85096D+03 0.16361D+00 -0.34635D-01 0.10184D-01 0.62686D-02
0.36988D+03 0.33736D+00 -0.79592D-01 0.23898D-01 0.14713D-01
0.16739D+03 0.50000D+00 -0.14594D+00 0.44519D-01 0.27551D-01
0.77952D+02 0.41976D+00 -0.17795D+00 0.58528D-01 0.36343D-01
0.36582D+02 0.12211D+00 0.33253D-03 -0.24304D-02 -0.13318D-02
0.16851D+02 0.13315D-02 0.43968D+00 -0.19822D+00 -0.12921D+00
0.78782D+01 0.13711D-02 0.50000D+00 -0.34242D+00 -0.23442D+00
0.35376D+01 -0.78210D-03 0.11152D+00 0.50585D-01 0.39639D-01
0.16708D+01 0.41797D-03 -0.52378D-02 0.50000D+00 0.47386D+00
0.72574D+00 -0.16356D-03 0.19290D-02 0.31887D+00 0.50000D+00
1 0 0 1 1
0.21232D+00 1.0000000
1 0 0 1 1
0.94208D-01 1.0000000
1 0 0 1 1
0.36855D-01 1.0000000
1 1 1 11 2
0.12322D+05 0.10869D-03 -0.31235D-04
0.29157D+04 0.96565D-03 -0.27612D-03
0.94518D+03 0.55296D-02 -0.15974D-02
0.35928D+03 0.24005D-01 -0.69520D-02
0.15310D+03 0.78959D-01 -0.23455D-01
0.69704D+02 0.20734D+00 -0.63225D-01
0.33329D+02 0.39266D+00 -0.12812D+00
0.16509D+02 0.50000D+00 -0.16561D+00
0.82446D+01 0.34861D+00 -0.78752D-01
0.40855D+01 0.89090D-01 0.25262D+00
0.19480D+01 0.22845D-02 0.50000D+00
1 1 1 1 1
0.89703D+00 1.0000000
1 1 1 1 1
0.38847D+00 1.0000000
1 1 1 1 1
0.11100D+00 1.0000000
1 2 2 7 1
0.27056D+03 0.96255D-03
0.80792D+02 0.83663D-02
0.31257D+02 0.38793D-01
0.13809D+02 0.12076D+00
0.62555D+01 0.28593D+00
0.29228D+01 0.44482D+00
0.13442D+01 0.50000D+00
1 2 2 1 1
0.59678D+00 1.0000000
1 2 2 1 1
0.25050D+00 1.0000000
1 2 2 1 1
0.95029D-01 1.0000000
1 3 3 1 1
6.395000D+00 1.0000000
1 3 3 1 1
1.776000D+00 1.0000000
1 3 3 1 1
0.493000D+00 1.0000000
1 4 4 1 1
4.263000D+00 1.0000000
1 4 4 1 1
0.947000D+00 1.0000000
1 5 5 1 1
2.160000D+00 1.0000000
# COBALT (20s,14p,10d,3f,2g,1h) -> [7s,5p,4d,3f,2g,1h]
Co pc-3
18
1 0 0 17 4
0.50257D+07 0.11288D-04 -0.21986D-05 0.64103D-06 0.40268D-06
0.75244D+06 0.87824D-04 -0.17111D-04 0.49828D-05 0.31311D-05
0.17115D+06 0.46203D-03 -0.90019D-04 0.26263D-04 0.16495D-04
0.48472D+05 0.19486D-02 -0.38028D-03 0.11070D-03 0.69574D-04
0.15808D+05 0.70687D-02 -0.13835D-02 0.40410D-03 0.25379D-03
0.57020D+04 0.22739D-01 -0.44942D-02 0.13093D-02 0.82320D-03
0.22224D+04 0.65166D-01 -0.13157D-01 0.38601D-02 0.24248D-02
0.92103D+03 0.16318D+00 -0.34679D-01 0.10181D-01 0.64090D-02
0.40035D+03 0.33689D+00 -0.79803D-01 0.23905D-01 0.15046D-01
0.18121D+03 0.50000D+00 -0.14657D+00 0.44677D-01 0.28284D-01
0.84447D+02 0.42056D+00 -0.17893D+00 0.58724D-01 0.37266D-01
0.39693D+02 0.12293D+00 -0.41628D-03 -0.20729D-02 -0.10728D-02
0.18365D+02 0.14643D-02 0.43926D+00 -0.19859D+00 -0.13256D+00
0.86147D+01 0.13530D-02 0.50000D+00 -0.34227D+00 -0.23913D+00
0.38904D+01 -0.75360D-03 0.11158D+00 0.55104D-01 0.43273D-01
0.18174D+01 0.38959D-03 -0.46480D-02 0.50000D+00 0.48612D+00
0.78574D+00 -0.14867D-03 0.17325D-02 0.31219D+00 0.50000D+00
1 0 0 1 1
0.21739D+00 1.0000000
1 0 0 1 1
0.96783D-01 1.0000000
1 0 0 1 1
0.38260D-01 1.0000000
1 1 1 11 2
0.13773D+05 0.10266D-03 -0.29771D-04
0.32630D+04 0.91058D-03 -0.26289D-03
0.10584D+04 0.52222D-02 -0.15222D-02
0.40245D+03 0.22737D-01 -0.66473D-02
0.17143D+03 0.75574D-01 -0.22641D-01
0.77938D+02 0.20085D+00 -0.61822D-01
0.37233D+02 0.38631D+00 -0.12704D+00
0.18424D+02 0.50000D+00 -0.16786D+00
0.91941D+01 0.35456D+00 -0.82539D-01
0.45487D+01 0.92170D-01 0.24923D+00
0.21658D+01 0.24176D-02 0.50000D+00
1 1 1 1 1
0.99561D+00 1.0000000
1 1 1 1 1
0.43036D+00 1.0000000
1 1 1 1 1
0.12300D+00 1.0000000
1 2 2 7 1
0.30844D+03 0.90560D-03
0.92330D+02 0.78994D-02
0.35867D+02 0.37096D-01
0.15802D+02 0.11928D+00
0.71451D+01 0.28397D+00
0.33436D+01 0.44411D+00
0.15405D+01 0.50000D+00
1 2 2 1 1
0.68406D+00 1.0000000
1 2 2 1 1
0.28699D+00 1.0000000
1 2 2 1 1
0.10879D+00 1.0000000
1 3 3 1 1
7.034000D+00 1.0000000
1 3 3 1 1
1.954000D+00 1.0000000
1 3 3 1 1
0.543000D+00 1.0000000
1 4 4 1 1
4.689000D+00 1.0000000
1 4 4 1 1
1.042000D+00 1.0000000
1 5 5 1 1
2.376000D+00 1.0000000
# NICKEL (20s,14p,10d,3f,2g,1h) -> [7s,5p,4d,3f,2g,1h]
Ni pc-3
18
1 0 0 17 4
0.54837D+07 0.11138D-04 -0.21545D-05 0.63274D-06 0.40011D-06
0.82061D+06 0.86698D-04 -0.16773D-04 0.49205D-05 0.31127D-05
0.18663D+06 0.45620D-03 -0.88276D-04 0.25940D-04 0.16401D-04
0.52841D+05 0.19249D-02 -0.37300D-03 0.10939D-03 0.69211D-04
0.17236D+05 0.69769D-02 -0.13562D-02 0.39897D-03 0.25222D-03
0.62223D+04 0.22417D-01 -0.43984D-02 0.12910D-02 0.81715D-03
0.24271D+04 0.64264D-01 -0.12882D-01 0.38065D-02 0.24068D-02
0.10062D+04 0.16123D+00 -0.33984D-01 0.10052D-01 0.63711D-02
0.43752D+03 0.33416D+00 -0.78459D-01 0.23666D-01 0.14992D-01
0.19811D+03 0.50000D+00 -0.14482D+00 0.44488D-01 0.28359D-01
0.92400D+02 0.42653D+00 -0.17923D+00 0.59182D-01 0.37787D-01
0.43592D+02 0.12860D+00 -0.61765D-02 0.13098D-03 0.39147D-03
0.20119D+02 0.22775D-02 0.43230D+00 -0.19707D+00 -0.13251D+00
0.94519D+01 0.12120D-02 0.50000D+00 -0.34396D+00 -0.24135D+00
0.42943D+01 -0.68143D-03 0.11345D+00 0.52925D-01 0.41150D-01
0.19867D+01 0.34463D-03 -0.39613D-02 0.50000D+00 0.48854D+00
0.85448D+00 -0.12928D-03 0.15409D-02 0.31147D+00 0.50000D+00
1 0 0 1 1
0.22643D+00 1.0000000
1 0 0 1 1
0.10034D+00 1.0000000
1 0 0 1 1
0.39770D-01 1.0000000
1 1 1 11 2
0.14973D+05 0.10171D-03 -0.29667D-04
0.35432D+04 0.90424D-03 -0.26292D-03
0.11486D+04 0.51910D-02 -0.15219D-02
0.43698D+03 0.22592D-01 -0.66533D-02
0.18620D+03 0.75298D-01 -0.22695D-01
0.84675D+02 0.20070D+00 -0.62283D-01
0.40451D+02 0.38744D+00 -0.12825D+00
0.20029D+02 0.50000D+00 -0.16948D+00
0.10019D+02 0.35233D+00 -0.80828D-01
0.49756D+01 0.91021D-01 0.25208D+00
0.23694D+01 0.25445D-02 0.50000D+00
1 1 1 1 1
0.10895D+01 1.0000000
1 1 1 1 1
0.47095D+00 1.0000000
1 1 1 1 1
0.13500D+00 1.0000000
1 2 2 7 1
0.34056D+03 0.90048D-03
0.10206D+03 0.78887D-02
0.39662D+02 0.37411D-01
0.17467D+02 0.12114D+00
0.79180D+01 0.28708D+00
0.37118D+01 0.44666D+00
0.17119D+01 0.50000D+00
1 2 2 1 1
0.75974D+00 1.0000000
1 2 2 1 1
0.31789D+00 1.0000000
1 2 2 1 1
0.11987D+00 1.0000000
1 3 3 1 1
7.738000D+00 1.0000000
1 3 3 1 1
2.149000D+00 1.0000000
1 3 3 1 1
0.597000D+00 1.0000000
1 4 4 1 1
5.158000D+00 1.0000000
1 4 4 1 1
1.146000D+00 1.0000000
1 5 5 1 1
2.614000D+00 1.0000000
# COPPER (20s,14p,10d,3f,2g,1h) -> [7s,5p,4d,3f,2g,1h]
Cu pc-3
18
1 0 0 17 4
0.58784D+07 0.11146D-04 -0.21680D-05 0.63645D-06 0.40655D-06
0.88071D+06 0.86602D-04 -0.16848D-04 0.49413D-05 0.31578D-05
0.20047D+06 0.45538D-03 -0.88613D-04 0.26026D-04 0.16622D-04
0.56771D+05 0.19216D-02 -0.37444D-03 0.10979D-03 0.70178D-04
0.18518D+05 0.69654D-02 -0.13616D-02 0.40033D-03 0.25563D-03
0.66846D+04 0.22384D-01 -0.44165D-02 0.12962D-02 0.82892D-03
0.26074D+04 0.64169D-01 -0.12937D-01 0.38201D-02 0.24398D-02
0.10810D+04 0.16104D+00 -0.34137D-01 0.10099D-01 0.64672D-02
0.47008D+03 0.33397D+00 -0.78885D-01 0.23780D-01 0.15215D-01
0.21286D+03 0.50000D+00 -0.14577D+00 0.44827D-01 0.28875D-01
0.99317D+02 0.42661D+00 -0.18040D+00 0.59534D-01 0.38383D-01
0.46874D+02 0.12852D+00 -0.57804D-02 0.10531D-03 0.42566D-03
0.21733D+02 0.22131D-02 0.43344D+00 -0.19861D+00 -0.13506D+00
0.10242D+02 0.12512D-02 0.50000D+00 -0.34425D+00 -0.24362D+00
0.46733D+01 -0.68953D-03 0.11327D+00 0.56962D-01 0.44146D-01
0.21484D+01 0.34159D-03 -0.36218D-02 0.50000D+00 0.49397D+00
0.92213D+00 -0.12681D-03 0.14386D-02 0.30806D+00 0.50000D+00
1 0 0 1 1
0.23922D+00 1.0000000
1 0 0 1 1
0.10521D+00 1.0000000
1 0 0 1 1
0.41629D-01 1.0000000
1 1 1 11 2
0.16206D+05 0.10083D-03 -0.29573D-04
0.38372D+04 0.89557D-03 -0.26221D-03
0.12444D+04 0.51418D-02 -0.15159D-02
0.47362D+03 0.22394D-01 -0.66413D-02
0.20177D+03 0.74927D-01 -0.22713D-01
0.91728D+02 0.20038D+00 -0.62675D-01
0.43801D+02 0.38842D+00 -0.12938D+00
0.21685D+02 0.50000D+00 -0.17111D+00
0.10862D+02 0.34988D+00 -0.78568D-01
0.54039D+01 0.89383D-01 0.25603D+00
0.25731D+01 0.24993D-02 0.50000D+00
1 1 1 1 1
0.11834D+01 1.0000000
1 1 1 1 1
0.51174D+00 1.0000000
1 1 1 1 1
0.14600D+00 1.0000000
1 2 2 7 1
0.36574D+03 0.94145D-03
0.10961D+03 0.82721D-02
0.42546D+02 0.39423D-01
0.18750D+02 0.12652D+00
0.85333D+01 0.29601D+00
0.40034D+01 0.45311D+00
0.18461D+01 0.50000D+00
1 2 2 1 1
0.81860D+00 1.0000000
1 2 2 1 1
0.34174D+00 1.0000000
1 2 2 1 1
0.12829D+00 1.0000000
1 3 3 1 1
8.511000D+00 1.0000000
1 3 3 1 1
2.364000D+00 1.0000000
1 3 3 1 1
0.657000D+00 1.0000000
1 4 4 1 1
5.674000D+00 1.0000000
1 4 4 1 1
1.261000D+00 1.0000000
1 5 5 1 1
2.875000D+00 1.0000000
# ZINC (20s,14p,10d,3f,2g,1h) -> [7s,5p,4d,3f,2g,1h]
Zn pc-3
18
1 0 0 17 4
0.63422D+07 0.11057D-04 -0.21491D-05 0.63296D-06 0.40685D-06
0.94980D+06 0.85961D-04 -0.16711D-04 0.49177D-05 0.31625D-05
0.21616D+06 0.45195D-03 -0.87888D-04 0.25895D-04 0.16641D-04
0.61229D+05 0.19063D-02 -0.37118D-03 0.10921D-03 0.70249D-04
0.19976D+05 0.69098D-02 -0.13499D-02 0.39811D-03 0.25580D-03
0.72114D+04 0.22210D-01 -0.43784D-02 0.12896D-02 0.82990D-03
0.28124D+04 0.63732D-01 -0.12839D-01 0.38028D-02 0.24437D-02
0.11657D+04 0.16017D+00 -0.33913D-01 0.10070D-01 0.64896D-02
0.50683D+03 0.33275D+00 -0.78495D-01 0.23733D-01 0.15278D-01
0.22954D+03 0.50000D+00 -0.14543D+00 0.44913D-01 0.29118D-01
0.10714D+03 0.42915D+00 -0.18100D+00 0.59886D-01 0.38838D-01
0.50645D+02 0.13080D+00 -0.78541D-02 0.99808D-03 0.10486D-02
0.23510D+02 0.25331D-02 0.43098D+00 -0.19883D+00 -0.13611D+00
0.11100D+02 0.12033D-02 0.50000D+00 -0.34496D+00 -0.24525D+00
0.50763D+01 -0.66020D-03 0.11366D+00 0.58414D-01 0.45191D-01
0.23203D+01 0.32250D-03 -0.33948D-02 0.50000D+00 0.49606D+00
0.99255D+00 -0.11872D-03 0.13733D-02 0.30600D+00 0.50000D+00
1 0 0 1 1
0.25270D+00 1.0000000
1 0 0 1 1
0.11023D+00 1.0000000
1 0 0 1 1
0.43366D-01 1.0000000
1 1 1 11 2
0.17442D+05 0.10062D-03 -0.29647D-04
0.41297D+04 0.89346D-03 -0.26313D-03
0.13396D+04 0.51302D-02 -0.15197D-02
0.51006D+03 0.22345D-01 -0.66666D-02
0.21736D+03 0.74874D-01 -0.22810D-01
0.98880D+02 0.20045D+00 -0.63124D-01
0.47240D+02 0.38948D+00 -0.13042D+00
0.23402D+02 0.50000D+00 -0.17253D+00
0.11743D+02 0.34787D+00 -0.76472D-01
0.58521D+01 0.88115D-01 0.25914D+00
0.27873D+01 0.24669D-02 0.50000D+00
1 1 1 1 1
0.12815D+01 1.0000000
1 1 1 1 1
0.55370D+00 1.0000000
1 1 1 1 1
0.15800D+00 1.0000000
1 2 2 7 1
0.40137D+03 0.92840D-03
0.12043D+03 0.81836D-02
0.46778D+02 0.39332D-01
0.20613D+02 0.12707D+00
0.94033D+01 0.29681D+00
0.44190D+01 0.45394D+00
0.20392D+01 0.50000D+00
1 2 2 1 1
0.90400D+00 1.0000000
1 2 2 1 1
0.37687D+00 1.0000000
1 2 2 1 1
0.14113D+00 1.0000000
1 3 3 1 1
9.363000D+00 1.0000000
1 3 3 1 1
2.601000D+00 1.0000000
1 3 3 1 1
0.722000D+00 1.0000000
1 4 4 1 1
6.242000D+00 1.0000000
1 4 4 1 1
1.387000D+00 1.0000000
1 5 5 1 1
3.162000D+00 1.0000000
#
# pc-4 EMSL Basis Set Exchange Library 1/23/17 10:15 AM
# Elements References
# -------- ----------
# H C N O F: Frank Jensen, Polarization consistent basis sets: Principles, J. Chem. Phys. 115, 9113 (2001).
# H C N O F: Frank Jensen, Polarization consistent basis sets. II. Estimating the Kohn-Sham basis set limit, J. Chem. Phys. 116, 7372 (2002).
# Si P S Cl: Frank Jensen, Trygve Helgaker, Polarization consistent basis sets. V. The elements Si-Cl, J. Chem. Phys. 121, 3463 (2004).
# He Li Be B Ne Na Mg Al Ar: Frank Jensen, Polarization consistent basis sets. VI. The elements He, Li, Be, B, Ne, Na, Mg, Al, Ar, J. Phys. Chem. A 111 (44), 11198 -11204, 2007
# K Ca Ga Ge As Se Br Kr: Frank Jensen, Polarization Consistent Basis Sets. VII. The Elements K, Ca, Ga, Ge, As, Se, Br and Kr, J. Chem. Phys. 136, 094110 (2012).
# Sc Ti V Cr Mn Fe Co Ni Cu Zn: Frank Jensen, Polarization Consistent Basis Sets. VIII. The Transition Metals Sc-Zn, J. Chem. Phys. 138, 014107 (2013).
#
# HYDROGEN
H pc-4
19
1 0 0 5 1
3079.70000000 0.00023473
461.52000000 0.00182450
105.06000000 0.00959330
29.76400000 0.04046100
9.71830000 0.14607000
1 0 0 1 1
3.51790000 1.00000000
1 0 0 1 1
1.37700000 1.00000000
1 0 0 1 1
0.56831000 1.00000000
1 0 0 1 1
0.24341000 1.00000000
1 0 0 1 1
0.10505000 1.00000000
1 0 0 1 1
0.04419800 1.00000000
1 1 1 1 1
30.00000000 1.00000000
1 1 1 1 1
6.60000000 1.00000000
1 1 1 1 1
2.10000000 1.00000000
1 1 1 1 1
0.95000000 1.00000000
1 1 1 1 1
0.45000000 1.00000000
1 1 1 1 1
0.15000000 1.00000000
1 2 2 1 1
2.10000000 1.00000000
1 2 2 1 1
0.70000000 1.00000000
1 2 2 1 1
0.30000000 1.00000000
1 3 3 1 1
2.50000000 1.00000000
1 3 3 1 1
0.90000000 1.00000000
1 4 4 1 1
3.20000000 1.00000000
# HELIUM
He pc-4
19
1 0 0 5 1
8780.20000000 0.00146640
1315.60000000 0.01139500
299.46000000 0.05981900
84.83300000 0.25089000
27.69100000 0.89135000
1 0 0 1 1
10.00800000 1.00000000
1 0 0 1 1
3.89240000 1.00000000
1 0 0 1 1
1.58190000 1.00000000
1 0 0 1 1
0.65698000 1.00000000
1 0 0 1 1
0.26459000 1.00000000
1 0 0 1 1
0.10585000 1.00000000
1 1 1 1 1
40.50000000 1.00000000
1 1 1 1 1
8.90000000 1.00000000
1 1 1 1 1
2.85000000 1.00000000
1 1 1 1 1
1.30000000 1.00000000
1 1 1 1 1
0.60000000 1.00000000
1 1 1 1 1
0.20000000 1.00000000
1 2 2 1 1
3.70000000 1.00000000
1 2 2 1 1
1.20000000 1.00000000
1 2 2 1 1
0.50000000 1.00000000
1 3 3 1 1
4.10000000 1.00000000
1 3 3 1 1
1.50000000 1.00000000
1 4 4 1 1
4.65000000 1.00000000
# LITHIUM
Li pc-4
17
1 0 0 13 2
70681.00000000 0.00000544 0.00000000
13594.00000000 0.00003328 -0.00000011
3100.40000000 0.00019175 0.00000017
826.46000000 0.00089686 -0.00000357
253.76000000 0.00344770 0.00000859
88.45100000 0.01143500 -0.00005557
34.49300000 0.03095700 0.00028213
14.83100000 0.07323700 -0.00045594
6.92990000 0.12668000 0.00524910
3.46780000 0.21423000 -0.00487050
1.83160000 0.17857000 0.04683100
1.00630000 0.28492000 -0.03228200
0.56678000 0.00000000 0.10296000
1 0 0 1 1
0.32254000 1.00000000
1 0 0 1 1
0.18277000 1.00000000
1 0 0 1 1
0.10164000 1.00000000
1 0 0 1 1
0.05466600 1.00000000
1 0 0 1 1
0.02802500 1.00000000
1 0 0 1 1
0.01349700 1.00000000
1 1 1 5 1
28.50000000 0.00036754
6.64000000 0.00322359
1.92000000 0.01432120
0.77000000 0.03648140
0.32000000 0.07577460
1 1 1 1 1
0.15000000 1.00000000
1 1 1 1 1
0.06600000 1.00000000
1 1 1 1 1
0.02500000 1.00000000
1 2 2 1 1
1.75000000 1.00000000
1 2 2 1 1
0.30000000 1.00000000
1 2 2 1 1
0.11000000 1.00000000
1 3 3 1 1
0.50000000 1.00000000
1 3 3 1 1
0.20000000 1.00000000
1 4 4 1 1
0.55000000 1.00000000
# BERYLLIUM
Be pc-4
17
1 0 0 13 2
139330.00000000 0.00000244 0.00000000
26774.00000000 0.00001494 -0.00000040
6112.00000000 0.00008580 0.00000060
1632.90000000 0.00040022 -0.00001224
503.03000000 0.00152890 0.00003235
176.03000000 0.00505860 -0.00017006
68.93900000 0.01364400 0.00113620
29.76800000 0.03273000 -0.00064192
13.96300000 0.05754600 0.02159000
7.00900000 0.10067000 0.00042561
3.70940000 0.08634800 0.18149000
2.03920000 0.12653000 0.01235200
1.14720000 0.00000000 0.38475000
1 0 0 1 1
0.65070000 1.00000000
1 0 0 1 1
0.36659000 1.00000000
1 0 0 1 1
0.20211000 1.00000000
1 0 0 1 1
0.10742000 1.00000000
1 0 0 1 1
0.05423100 1.00000000
1 0 0 1 1
0.02561900 1.00000000
1 1 1 5 1
45.70000000 0.00065877
10.60000000 0.00573382
3.08000000 0.02784590
1.23000000 0.05643490
0.51000000 0.17616700
1 1 1 1 1
0.23000000 1.00000000
1 1 1 1 1
0.10600000 1.00000000
1 1 1 1 1
0.04000000 1.00000000
1 2 2 1 1
3.35000000 1.00000000
1 2 2 1 1
0.57000000 1.00000000
1 2 2 1 1
0.21000000 1.00000000
1 3 3 1 1
0.75000000 1.00000000
1 3 3 1 1
0.30000000 1.00000000
1 4 4 1 1
0.80000000 1.00000000
# BORON
B pc-4
26
1 0 0 12 2
742500.00000000 0.00000122 0.00000000
110930.00000000 0.00000944 0.00000000
25203.00000000 0.00005028 0.00000000
7129.30000000 0.00020962 0.00000231
2324.70000000 0.00077739 -0.00000366
839.05000000 0.00247190 0.00004948
327.79000000 0.00746650 0.00001943
136.72000000 0.01909500 0.00110270
60.29400000 0.04670600 0.00268300
27.73100000 0.08501500 0.02218600
12.99200000 0.14297000 0.06084500
6.25510000 0.00000000 0.28114000
1 0 0 1 1
3.14720000 1.00000000
1 0 0 1 1
1.56270000 1.00000000
1 0 0 1 1
0.74066000 1.00000000
1 0 0 1 1
0.31290000 1.00000000
1 0 0 1 1
0.13142000 1.00000000
1 0 0 1 1
0.05470700 1.00000000
1 1 1 5 1
227.84000000 0.00112430
53.92200000 0.00973930
17.04800000 0.05453600
6.00200000 0.23171000
2.60660000 0.49931000
1 1 1 1 1
1.19620000 1.00000000
1 1 1 1 1
0.56967000 1.00000000
1 1 1 1 1
0.27377000 1.00000000
1 1 1 1 1
0.12880000 1.00000000
1 1 1 1 1
0.05965300 1.00000000
1 1 1 1 1
0.02619000 1.00000000
1 2 2 1 1
5.30000000 1.00000000
1 2 2 1 1
1.90000000 1.00000000
1 2 2 1 1
0.75000000 1.00000000
1 2 2 1 1
0.35000000 1.00000000
1 2 2 1 1
0.16000000 1.00000000
1 2 2 1 1
0.06000000 1.00000000
1 3 3 1 1
1.90000000 1.00000000
1 3 3 1 1
0.80000000 1.00000000
1 3 3 1 1
0.35000000 1.00000000
1 4 4 1 1
1.65000000 1.00000000
1 4 4 1 1
0.70000000 1.00000000
1 5 5 1 1
1.75000000 1.00000000
# CARBON
C pc-4
26
1 0 0 12 2
527780.00000000 0.00000297 0.00000000
79105.00000000 0.00002316 0.00000000
18006.00000000 0.00012089 0.00000036
5100.80000000 0.00051490 -0.00000359
1664.70000000 0.00184580 0.00001809
601.66000000 0.00602860 0.00000125
235.40000000 0.01702300 0.00071075
98.26300000 0.04407700 0.00253460
43.26900000 0.08906100 0.01993400
19.85800000 0.14817000 0.06504700
9.56920000 0.06143600 0.27000000
4.93730000 0.00000000 0.32854000
1 0 0 1 1
2.66870000 1.00000000
1 0 0 1 1
1.46740000 1.00000000
1 0 0 1 1
0.63863000 1.00000000
1 0 0 1 1
0.30240000 1.00000000
1 0 0 1 1
0.14116000 1.00000000
1 0 0 1 1
0.06374900 1.00000000
1 1 1 5 1
382.21000000 0.00098484
90.48900000 0.00858470
28.87100000 0.04827200
10.38500000 0.20454000
4.49720000 0.49867000
1 1 1 1 1
2.02740000 1.00000000
1 1 1 1 1
0.95154000 1.00000000
1 1 1 1 1
0.44815000 1.00000000
1 1 1 1 1
0.20721000 1.00000000
1 1 1 1 1
0.09487000 1.00000000
1 1 1 1 1
0.04084300 1.00000000
1 2 2 1 1
8.40000000 1.00000000
1 2 2 1 1
3.00000000 1.00000000
1 2 2 1 1
1.20000000 1.00000000
1 2 2 1 1
0.55000000 1.00000000
1 2 2 1 1
0.25000000 1.00000000
1 2 2 1 1
0.10000000 1.00000000
1 3 3 1 1
2.10000000 1.00000000
1 3 3 1 1
0.90000000 1.00000000
1 3 3 1 1
0.40000000 1.00000000
1 4 4 1 1
2.10000000 1.00000000
1 4 4 1 1
0.90000000 1.00000000
1 5 5 1 1
1.85000000 1.00000000
# NITROGEN
N pc-4
26
1 0 0 12 2
894760.00000000 0.00000226 0.00000000
134830.00000000 0.00001754 0.00000000
30808.00000000 0.00009117 0.00000000
8751.50000000 0.00038740 -0.00000321
2862.00000000 0.00138700 0.00001370
1035.30000000 0.00455030 -0.00001486
404.73000000 0.01300900 0.00048102
168.33000000 0.03469600 0.00153840
73.69500000 0.07480400 0.01355500
33.75300000 0.13457000 0.04731100
16.15700000 0.11672000 0.20160000
7.96880000 0.00000000 0.40713000
1 0 0 1 1
3.95210000 1.00000000
1 0 0 1 1
1.94540000 1.00000000
1 0 0 1 1
0.92929000 1.00000000
1 0 0 1 1
0.44085000 1.00000000
1 0 0 1 1
0.20340000 1.00000000
1 0 0 1 1
0.09122600 1.00000000
1 1 1 5 1
566.23000000 0.00092433
134.10000000 0.00808980
43.01300000 0.04546300
15.61200000 0.19622000
6.64270000 0.51754000
1 1 1 1 1
2.97480000 1.00000000
1 1 1 1 1
1.38850000 1.00000000
1 1 1 1 1
0.65012000 1.00000000
1 1 1 1 1
0.30028000 1.00000000
1 1 1 1 1
0.13620000 1.00000000
1 1 1 1 1
0.05784500 1.00000000
1 2 2 1 1
12.80000000 1.00000000
1 2 2 1 1
4.40000000 1.00000000
1 2 2 1 1
1.75000000 1.00000000
1 2 2 1 1
0.80000000 1.00000000
1 2 2 1 1
0.37000000 1.00000000
1 2 2 1 1
0.15000000 1.00000000
1 3 3 1 1
2.30000000 1.00000000
1 3 3 1 1
1.00000000 1.00000000
1 3 3 1 1
0.45000000 1.00000000
1 4 4 1 1
2.55000000 1.00000000
1 4 4 1 1
1.10000000 1.00000000
1 5 5 1 1
1.95000000 1.00000000
# OXYGEN
O pc-4
26
1 0 0 12 2
1259700.00000000 0.00000207 0.00000000
190110.00000000 0.00001596 0.00000000
43449.00000000 0.00008333 0.00000000
12342.00000000 0.00035212 -0.00000088
4035.00000000 0.00127090 0.00000749
1459.70000000 0.00413240 0.00001892
570.66000000 0.01197000 0.00035166
237.50000000 0.03156100 0.00170470
104.11000000 0.06996000 0.01141200
47.58100000 0.12702000 0.04602500
22.54600000 0.11899000 0.19140000
11.09300000 0.00000000 0.40260000
1 0 0 1 1
5.54090000 1.00000000
1 0 0 1 1
2.77940000 1.00000000
1 0 0 1 1
1.28370000 1.00000000
1 0 0 1 1
0.59649000 1.00000000
1 0 0 1 1
0.27057000 1.00000000
1 0 0 1 1
0.12028000 1.00000000
1 1 1 5 1
708.61000000 0.00104560
167.86000000 0.00912920
53.96700000 0.05097700
19.80700000 0.21599000
8.38320000 0.58777000
1 1 1 1 1
3.74470000 1.00000000
1 1 1 1 1
1.73220000 1.00000000
1 1 1 1 1
0.79977000 1.00000000
1 1 1 1 1
0.36323000 1.00000000
1 1 1 1 1
0.15963000 1.00000000
1 1 1 1 1
0.06566400 1.00000000
1 2 2 1 1
18.20000000 1.00000000
1 2 2 1 1
6.00000000 1.00000000
1 2 2 1 1
2.40000000 1.00000000
1 2 2 1 1
1.10000000 1.00000000
1 2 2 1 1
0.50000000 1.00000000
1 2 2 1 1
0.20000000 1.00000000
1 3 3 1 1
2.60000000 1.00000000
1 3 3 1 1
1.15000000 1.00000000
1 3 3 1 1
0.50000000 1.00000000
1 4 4 1 1
3.05000000 1.00000000
1 4 4 1 1
1.30000000 1.00000000
1 5 5 1 1
2.05000000 1.00000000
# FLUORINE
F pc-4
26
1 0 0 12 2
1856000.00000000 0.00000172 0.00000000
280070.00000000 0.00001324 0.00000000
64078.00000000 0.00006902 0.00000000
18216.00000000 0.00029162 -0.00000081
5957.80000000 0.00105220 0.00000585
2155.00000000 0.00343010 0.00001118
841.96000000 0.00997250 0.00026452
349.82000000 0.02662500 0.00124470
152.79000000 0.06039700 0.00880460
69.36700000 0.11468000 0.03666600
32.57400000 0.11487000 0.16212000
15.88900000 0.00000000 0.37403000
1 0 0 1 1
7.86510000 1.00000000
1 0 0 1 1
3.91990000 1.00000000
1 0 0 1 1
1.78610000 1.00000000
1 0 0 1 1
0.82065000 1.00000000
1 0 0 1 1
0.36937000 1.00000000
1 0 0 1 1
0.16198000 1.00000000
1 1 1 5 1
917.89000000 0.00104500
217.41000000 0.00914290
69.93900000 0.05122700
25.83100000 0.21558000
10.96900000 0.59660000
1 1 1 1 1
4.92150000 1.00000000
1 1 1 1 1
2.28390000 1.00000000
1 1 1 1 1
1.05790000 1.00000000
1 1 1 1 1
0.48135000 1.00000000
1 1 1 1 1
0.20902000 1.00000000
1 1 1 1 1
0.08555600 1.00000000
1 2 2 1 1
25.50000000 1.00000000
1 2 2 1 1
8.00000000 1.00000000
1 2 2 1 1
3.20000000 1.00000000
1 2 2 1 1
1.45000000 1.00000000
1 2 2 1 1
0.65000000 1.00000000
1 2 2 1 1
0.25000000 1.00000000
1 3 3 1 1
3.10000000 1.00000000
1 3 3 1 1
1.35000000 1.00000000
1 3 3 1 1
0.60000000 1.00000000
1 4 4 1 1
3.60000000 1.00000000
1 4 4 1 1
1.55000000 1.00000000
1 5 5 1 1
2.15000000 1.00000000
# NEON
Ne pc-4
26
1 0 0 12 2
2522600.00000000 0.00000767 0.00000000
377060.00000000 0.00005983 0.00000000
85713.00000000 0.00031441 0.00000000
24261.00000000 0.00133260 -0.00000020
7911.70000000 0.00483320 0.00000212
2855.50000000 0.01576300 0.00000758
1113.60000000 0.04612300 0.00011055
461.89000000 0.12339000 0.00058283
201.35000000 0.28428000 0.00387530
91.19800000 0.54569000 0.01708600
42.68000000 0.58141000 0.07497800
20.74200000 0.00000000 0.18391000
1 0 0 1 1
10.24900000 1.00000000
1 0 0 1 1
5.10130000 1.00000000
1 0 0 1 1
2.30310000 1.00000000
1 0 0 1 1
1.05310000 1.00000000
1 0 0 1 1
0.47222000 1.00000000
1 0 0 1 1
0.20466000 1.00000000
1 1 1 5 1
1169.90000000 0.00051064
277.11000000 0.00447380
89.26400000 0.02511000
33.10000000 0.10593000
14.03100000 0.29958000
1 1 1 1 1
6.29850000 1.00000000
1 1 1 1 1
2.92340000 1.00000000
1 1 1 1 1
1.35370000 1.00000000
1 1 1 1 1
0.61362000 1.00000000
1 1 1 1 1
0.26362000 1.00000000
1 1 1 1 1
0.10755000 1.00000000
1 2 2 1 1
32.00000000 1.00000000
1 2 2 1 1
10.10000000 1.00000000
1 2 2 1 1
4.00000000 1.00000000
1 2 2 1 1
1.85000000 1.00000000
1 2 2 1 1
0.80000000 1.00000000
1 2 2 1 1
0.30000000 1.00000000
1 3 3 1 1
3.60000000 1.00000000
1 3 3 1 1
1.55000000 1.00000000
1 3 3 1 1
0.70000000 1.00000000
1 4 4 1 1
4.20000000 1.00000000
1 4 4 1 1
1.80000000 1.00000000
1 5 5 1 1
2.25000000 1.00000000
# SODIUM
Na pc-4
16
1 0 0 17 3
1918700.00000000 0.00000274 0.00000000 0.00000000
287270.00000000 0.00002133 0.00000000 0.00000000
65382.00000000 0.00011221 0.00000000 0.00000000
18523.00000000 0.00047369 0.00000000 0.00000000
6045.40000000 0.00172350 0.00000000 -0.00000144
2184.20000000 0.00559140 -0.00001790 -0.00001306
853.11000000 0.01646100 -0.00006498 -0.00009742
354.69000000 0.04377600 -0.00060909 -0.00063787
155.33000000 0.10266000 -0.00260940 -0.00333940
71.23400000 0.20074000 -0.01329500 -0.01514500
33.83500000 0.30952000 -0.03986700 -0.04907900
16.34900000 0.30826000 -0.09610800 -0.10865000
8.00820000 0.14855000 -0.07047900 -0.08852700
3.67130000 0.01711300 0.24565000 0.29366000
1.71180000 -0.00155410 0.55362000 0.47915000
0.79147000 0.00000000 0.45869000 0.15680000
0.35479000 0.00000000 0.00000000 -0.57853000
1 0 0 1 1
0.09066400 1.00000000
1 0 0 1 1
0.04431300 1.00000000
1 0 0 1 1
0.02194800 1.00000000
1 0 0 1 1
0.01082100 1.00000000
1 1 1 11 1
3044.20000000 0.00002935
720.02000000 0.00026100
234.42000000 0.00148190
89.66600000 0.00648150
36.69500000 0.02480300
16.25600000 0.06595400
7.65930000 0.14794000
3.71250000 0.24400000
1.79920000 0.30244000
0.86288000 0.27557000
0.40104000 0.16219000
1 1 1 1 1
0.17759000 1.00000000
1 1 1 1 1
0.08070000 1.00000000
1 1 1 1 1
0.03670000 1.00000000
1 1 1 1 1
0.01670000 1.00000000
1 2 2 1 1
2.35000000 1.00000000
1 2 2 1 1
0.56000000 1.00000000
1 2 2 1 1
0.14000000 1.00000000
1 3 3 1 1
1.08000000 1.00000000
1 3 3 1 1
0.24000000 1.00000000
1 4 4 1 1
0.30000000 1.00000000
# MAGNESIUM
Mg pc-4
16
1 0 0 17 3
3199100.00000000 0.00000090 0.00000000 0.00000000
479000.00000000 0.00000701 0.00000000 0.00000000
109010.00000000 0.00003689 0.00000000 0.00000000
30878.00000000 0.00015584 0.00000000 0.00000000
10075.00000000 0.00056784 0.00000000 0.00000000
3637.90000000 0.00184930 -0.00000336 0.00000000
1419.50000000 0.00548860 -0.00001119 0.00000139
589.35000000 0.01487100 -0.00011126 0.00001097
257.53000000 0.03631500 -0.00050000 0.00005638
117.17000000 0.07751300 -0.00266410 0.00026010
54.76200000 0.13593000 -0.00983480 0.00092696
26.28800000 0.16490000 -0.02596400 0.00140020
12.86000000 0.11240000 -0.03988900 0.00021032
6.26040000 0.02650100 0.02928600 -0.00139360
2.85140000 0.00006822 0.16700000 0.06338500
1.30580000 0.00000000 0.15689000 0.35178000
0.58331000 0.00000000 0.00000000 0.45980000
1 0 0 1 1
0.16849000 1.00000000
1 0 0 1 1
0.08564600 1.00000000
1 0 0 1 1
0.04507700 1.00000000
1 0 0 1 1
0.02193400 1.00000000
1 1 1 11 1
4157.80000000 0.00001234
984.53000000 0.00010978
320.09000000 0.00063086
121.73000000 0.00283310
49.89200000 0.01077300
22.54200000 0.02877200
10.74900000 0.06653700
5.28990000 0.11557000
2.59960000 0.15417000
1.25180000 0.14665000
0.59246000 0.08190400
1 1 1 1 1
0.26941000 1.00000000
1 1 1 1 1
0.12250000 1.00000000
1 1 1 1 1
0.05570000 1.00000000
1 1 1 1 1
0.02530000 1.00000000
1 2 2 1 1
3.36000000 1.00000000
1 2 2 1 1
0.80000000 1.00000000
1 2 2 1 1
0.20000000 1.00000000
1 3 3 1 1
1.35000000 1.00000000
1 3 3 1 1
0.30000000 1.00000000
1 4 4 1 1
0.35000000 1.00000000
# ALUMINUM
Al pc-4
22
1 0 0 17 3
3845200.00000000 0.00000175 0.00000000 0.00000000
575260.00000000 0.00001365 0.00000000 0.00000000
130860.00000000 0.00007187 0.00000000 0.00000000
37063.00000000 0.00030355 0.00000000 0.00000000
12094.00000000 0.00110600 0.00000000 -0.00000109
4366.80000000 0.00360350 -0.00001133 -0.00001050
1703.60000000 0.01070200 -0.00006005 -0.00007868
707.13000000 0.02903600 -0.00046344 -0.00052023
308.97000000 0.07104500 -0.00237800 -0.00291520
140.71000000 0.15195000 -0.01184200 -0.01384800
65.91700000 0.26792000 -0.04567500 -0.05496800
31.73000000 0.32914000 -0.11864000 -0.13850000
15.58700000 0.22998000 -0.19088000 -0.22663000
7.63820000 0.05743300 0.12421000 0.15454000
3.54540000 0.00040260 0.72353000 0.75844000
1.66790000 0.00000000 0.75665000 0.53134000
0.76939000 0.00000000 0.00000000 -0.50362000
1 0 0 1 1
0.27917000 1.00000000
1 0 0 1 1
0.14016000 1.00000000
1 0 0 1 1
0.07033600 1.00000000
1 0 0 1 1
0.03366000 1.00000000
1 1 1 12 2
5687.30000000 0.00001998 0.00000000
1345.20000000 0.00017728 0.00001010
436.38000000 0.00103710 0.00000000
165.45000000 0.00470060 0.00022858
68.61900000 0.01742700 -0.00026528
31.87500000 0.04664300 0.00155100
15.43200000 0.11224000 -0.00904470
7.75700000 0.20457000 -0.00361670
3.92560000 0.29828000 -0.07048600
1.97640000 0.30142000 -0.01171600
0.99918000 0.18905000 0.04407300
0.50630000 0.00000000 0.55310000
1 1 1 1 1
0.25847000 1.00000000
1 1 1 1 1
0.11566000 1.00000000
1 1 1 1 1
0.05104800 1.00000000
1 1 1 1 1
0.02120000 1.00000000
1 2 2 1 1
17.81000000 1.00000000
1 2 2 1 1
5.09000000 1.00000000
1 2 2 1 1
1.75000000 1.00000000
1 2 2 1 1
0.63000000 1.00000000
1 2 2 1 1
0.27000000 1.00000000
1 2 2 1 1
0.11000000 1.00000000
1 3 3 1 1
2.17000000 1.00000000
1 3 3 1 1
0.51000000 1.00000000
1 3 3 1 1
0.21000000 1.00000000
1 4 4 1 1
1.14000000 1.00000000
1 4 4 1 1
0.38000000 1.00000000
1 5 5 1 1
0.69000000 1.00000000
# SILICON
Si pc-4
22
1 0 0 17 3
4615800.00000000 0.00000166 0.00000000 0.00000000
719010.00000000 0.00001213 0.00000000 0.00000000
169990.00000000 0.00006097 0.00000000 0.00000000
49400.00000000 0.00025124 0.00000000 0.00000000
16385.00000000 0.00090088 -0.00000095 0.00000000
5985.40000000 0.00290390 -0.00000194 -0.00000381
2354.10000000 0.00858520 -0.00004218 -0.00002900
981.40000000 0.02342100 -0.00020469 -0.00018868
428.90000000 0.05842200 -0.00142610 -0.00109670
194.54000000 0.12977000 -0.00637950 -0.00533750
90.77700000 0.24037000 -0.02866400 -0.02274900
43.71500000 0.32480000 -0.07569500 -0.06293600
21.49100000 0.26684000 -0.15473000 -0.12525000
10.66900000 0.09132400 0.01591300 0.00521670
4.88820000 0.00534240 0.46344000 0.43080000
2.33610000 0.00000000 0.60218000 0.71833000
1.09670000 0.00000000 0.00000000 0.38360000
1 0 0 1 1
0.42312000 1.00000000
1 0 0 1 1
0.24276000 1.00000000
1 0 0 1 1
0.11703000 1.00000000
1 0 0 1 1
0.05286100 1.00000000
1 1 1 12 2
6453.30000000 0.00002165 0.00000000
1533.90000000 0.00019162 0.00000096
498.38000000 0.00111430 -0.00000017
188.98000000 0.00508300 0.00001992
77.88700000 0.01926900 -0.00003897
35.51400000 0.05309100 0.00006333
17.01600000 0.12639000 -0.00140570
8.49770000 0.22312000 -0.00120800
4.35440000 0.29854000 -0.01139000
2.25750000 0.28651000 0.00460790
1.15970000 0.17168000 -0.00057688
0.59343000 0.00000000 0.13174000
1 1 1 1 1
0.29012000 1.00000000
1 1 1 1 1
0.13825000 1.00000000
1 1 1 1 1
0.06459400 1.00000000
1 1 1 1 1
0.02835400 1.00000000
1 2 2 1 1
19.52000000 1.00000000
1 2 2 1 1
5.58000000 1.00000000
1 2 2 1 1
1.92000000 1.00000000
1 2 2 1 1
0.69000000 1.00000000
1 2 2 1 1
0.29900000 1.00000000
1 2 2 1 1
0.12500000 1.00000000
1 3 3 1 1
2.64000000 1.00000000
1 3 3 1 1
0.62000000 1.00000000
1 3 3 1 1
0.26000000 1.00000000
1 4 4 1 1
1.35000000 1.00000000
1 4 4 1 1
0.45000000 1.00000000
1 5 5 1 1
0.78000000 1.00000000
# PHOSPHOROUS
P pc-4
22
1 0 0 17 3
5262500.00000000 0.00000167 0.00000000 0.00000000
822130.00000000 0.00001221 0.00000000 0.00000000
194250.00000000 0.00006144 0.00000000 0.00000000
56424.00000000 0.00025322 0.00000000 0.00000000
18716.00000000 0.00090752 -0.00000088 0.00000000
6839.30000000 0.00292300 -0.00000120 -0.00000486
2693.10000000 0.00861380 -0.00003678 -0.00003786
1126.50000000 0.02332900 -0.00016467 -0.00024017
495.21000000 0.05764100 -0.00118610 -0.00138650
226.38000000 0.12694000 -0.00509360 -0.00661190
106.62000000 0.23408000 -0.02293900 -0.02784700
51.90500000 0.31805000 -0.05950300 -0.07656600
25.85100000 0.27002000 -0.12532000 -0.15527000
13.02200000 0.10197000 -0.00340880 -0.01712400
6.05680000 0.00808990 0.33461000 0.48842000
2.95740000 0.00000000 0.50380000 0.90895000
1.40780000 0.00000000 0.00000000 0.53649000
1 0 0 1 1
0.57187000 1.00000000
1 0 0 1 1
0.31078000 1.00000000
1 0 0 1 1
0.14947000 1.00000000
1 0 0 1 1
0.06831300 1.00000000
1 1 1 12 2
7748.60000000 0.00002087 0.00000000
1833.60000000 0.00018596 0.00000082
595.55000000 0.00107990 -0.00000028
226.61000000 0.00489460 0.00001597
94.19100000 0.01832000 -0.00004740
43.33200000 0.05066900 0.00000117
20.90700000 0.12156000 -0.00158320
10.50200000 0.21931000 -0.00181170
5.42550000 0.29640000 -0.01346500
2.88180000 0.28179000 0.00615030
1.52840000 0.17853000 -0.00714440
0.81081000 0.00000000 0.14315000
1 1 1 1 1
0.39028000 1.00000000
1 1 1 1 1
0.18645000 1.00000000
1 1 1 1 1
0.08756700 1.00000000
1 1 1 1 1
0.03867300 1.00000000
1 2 2 1 1
21.23000000 1.00000000
1 2 2 1 1
6.07000000 1.00000000
1 2 2 1 1
2.09000000 1.00000000
1 2 2 1 1
0.75000000 1.00000000
1 2 2 1 1
0.32500000 1.00000000
1 2 2 1 1
0.13500000 1.00000000
1 3 3 1 1
3.12000000 1.00000000
1 3 3 1 1
0.73000000 1.00000000
1 3 3 1 1
0.30000000 1.00000000
1 4 4 1 1
1.55000000 1.00000000
1 4 4 1 1
0.52000000 1.00000000
1 5 5 1 1
0.87000000 1.00000000
# SULFUR
S pc-4
22
1 0 0 17 3
6359200.00000000 0.00000156 0.00000000 0.00000000
983890.00000000 0.00001156 0.00000000 0.00000000
229770.00000000 0.00005902 0.00000000 0.00000000
66276.00000000 0.00024474 0.00000000 0.00000000
21884.00000000 0.00088159 -0.00000082 0.00000000
7969.60000000 0.00284940 -0.00000103 -0.00000282
3129.90000000 0.00842730 -0.00003412 -0.00002108
1305.20000000 0.02295100 -0.00015187 -0.00013709
571.70000000 0.05703800 -0.00110930 -0.00078935
260.58000000 0.12616000 -0.00479670 -0.00382300
122.48000000 0.23373000 -0.02168200 -0.01607200
59.51800000 0.31883000 -0.05690800 -0.04492200
29.62700000 0.27098000 -0.11915000 -0.09013700
14.94300000 0.10217000 -0.00271680 -0.01063100
7.04790000 0.00813260 0.30365000 0.27687000
3.50400000 0.00000000 0.47588000 0.51960000
1.69970000 0.00000000 0.00000000 0.30991000
1 0 0 1 1
0.73101000 1.00000000
1 0 0 1 1
0.37948000 1.00000000
1 0 0 1 1
0.18185000 1.00000000
1 0 0 1 1
0.08396100 1.00000000
1 1 1 12 2
9341.40000000 0.00001949 0.00000000
2208.60000000 0.00017432 0.00000061
716.27000000 0.00101610 -0.00000034
272.51000000 0.00461720 0.00001063
113.77000000 0.01716300 -0.00005018
52.57100000 0.04813200 -0.00007805
25.39700000 0.11704000 -0.00161880
12.77000000 0.21602000 -0.00265510
6.62240000 0.29528000 -0.01377700
3.53880000 0.28825000 0.00242460
1.87560000 0.17982000 0.00058572
0.99018000 0.00000000 0.16518000
1 1 1 1 1
0.47723000 1.00000000
1 1 1 1 1
0.22692000 1.00000000
1 1 1 1 1
0.10473000 1.00000000
1 1 1 1 1
0.04530300 1.00000000
1 2 2 1 1
22.93000000 1.00000000
1 2 2 1 1
6.55000000 1.00000000
1 2 2 1 1
2.26000000 1.00000000
1 2 2 1 1
0.81000000 1.00000000
1 2 2 1 1
0.35100000 1.00000000
1 2 2 1 1
0.14600000 1.00000000
1 3 3 1 1
3.59000000 1.00000000
1 3 3 1 1
0.84000000 1.00000000
1 3 3 1 1
0.35000000 1.00000000
1 4 4 1 1
1.76000000 1.00000000
1 4 4 1 1
0.59000000 1.00000000
1 5 5 1 1
0.95000000 1.00000000
# CHLORINE
Cl pc-4
22
1 0 0 17 3
7421200.00000000 0.00000150 0.00000000 0.00000000
1141100.00000000 0.00001124 0.00000000 0.00000000
264430.00000000 0.00005800 0.00000000 0.00000000
75791.00000000 0.00024215 0.00000000 0.00000000
24925.00000000 0.00087550 -0.00000134 0.00000000
9052.60000000 0.00283760 -0.00000184 -0.00000371
3548.10000000 0.00840860 -0.00005817 -0.00002924
1478.00000000 0.02290600 -0.00026634 -0.00018902
647.35000000 0.05689500 -0.00191720 -0.00109400
295.33000000 0.12569000 -0.00835970 -0.00529080
138.98000000 0.23327000 -0.03750200 -0.02220500
67.54900000 0.31894000 -0.09949500 -0.06245500
33.66100000 0.27117000 -0.20640000 -0.12439000
17.02700000 0.10247000 -0.00520630 -0.01497300
8.15040000 0.00830670 0.50048000 0.36440000
4.13190000 0.00000000 0.83332000 0.68717000
2.04570000 0.00000000 0.00000000 0.39343000
1 0 0 1 1
0.94029000 1.00000000
1 0 0 1 1
0.46901000 1.00000000
1 0 0 1 1
0.22219000 1.00000000
1 0 0 1 1
0.10220000 1.00000000
1 1 1 12 2
11035.00000000 0.00001851 0.00000000
2611.50000000 0.00016527 0.00000056
848.02000000 0.00096233 -0.00000035
323.00000000 0.00437770 0.00000920
135.33000000 0.01621800 -0.00005112
62.68400000 0.04610400 -0.00010597
30.29800000 0.11348000 -0.00166890
15.24000000 0.21353000 -0.00309980
7.92590000 0.29438000 -0.01462800
4.28530000 0.28778000 0.00123450
2.30430000 0.18269000 0.00153150
1.23570000 0.00000000 0.16993000
1 1 1 1 1
0.60021000 1.00000000
1 1 1 1 1
0.28739000 1.00000000
1 1 1 1 1
0.13185000 1.00000000
1 1 1 1 1
0.05697000 1.00000000
1 2 2 1 1
24.63000000 1.00000000
1 2 2 1 1
7.04000000 1.00000000
1 2 2 1 1
2.43000000 1.00000000
1 2 2 1 1
0.87000000 1.00000000
1 2 2 1 1
0.37700000 1.00000000
1 2 2 1 1
0.15700000 1.00000000
1 3 3 1 1
4.06000000 1.00000000
1 3 3 1 1
0.95000000 1.00000000
1 3 3 1 1
0.39000000 1.00000000
1 4 4 1 1
1.97000000 1.00000000
1 4 4 1 1
0.66000000 1.00000000
1 5 5 1 1
1.04000000 1.00000000
# ARGON
Ar pc-4
22
1 0 0 17 3
9445100.00000000 0.00000065 0.00000000 0.00000000
1414100.00000000 0.00000503 0.00000000 0.00000000
321810.00000000 0.00002648 0.00000000 0.00000000
91158.00000000 0.00011190 0.00000000 0.00000000
29743.00000000 0.00040791 -0.00000056 0.00000000
10740.00000000 0.00133090 -0.00000040 -0.00000430
4190.00000000 0.00396580 -0.00002366 -0.00003226
1738.90000000 0.01086300 -0.00010267 -0.00021559
759.29000000 0.02715900 -0.00077891 -0.00124380
345.50000000 0.06051400 -0.00337400 -0.00612440
162.36000000 0.11351000 -0.01548200 -0.02587800
78.88800000 0.15827000 -0.04168700 -0.07483000
39.32100000 0.13900000 -0.08942400 -0.15278000
19.91800000 0.05564500 -0.01062200 -0.03707900
9.57640000 0.00513770 0.20099000 0.43524000
4.91610000 0.00000000 0.36722000 0.88582000
2.46480000 0.00000000 0.00000000 0.60951000
1 0 0 1 1
1.18300000 1.00000000
1 0 0 1 1
0.57521000 1.00000000
1 0 0 1 1
0.27041000 1.00000000
1 0 0 1 1
0.12312000 1.00000000
1 1 1 12 2
13006.00000000 0.00000869 0.00000000
3078.10000000 0.00007761 0.00000276
999.56000000 0.00045249 -0.00000183
380.97000000 0.00205950 0.00004540
160.28000000 0.00758720 -0.00025551
74.49400000 0.02182200 -0.00054968
36.06500000 0.05433200 -0.00835420
18.16400000 0.10442000 -0.01650400
9.46650000 0.14645000 -0.07654200
5.16300000 0.14426000 0.00166060
2.80850000 0.09437900 0.00120150
1.52350000 0.00000000 0.85169000
1 1 1 1 1
0.74379000 1.00000000
1 1 1 1 1
0.35680000 1.00000000
1 1 1 1 1
0.16221000 1.00000000
1 1 1 1 1
0.06995600 1.00000000
1 2 2 1 1
26.33000000 1.00000000
1 2 2 1 1
7.53000000 1.00000000
1 2 2 1 1
2.60000000 1.00000000
1 2 2 1 1
0.93000000 1.00000000
1 2 2 1 1
0.41000000 1.00000000
1 2 2 1 1
0.17000000 1.00000000
1 3 3 1 1
4.53000000 1.00000000
1 3 3 1 1
1.06000000 1.00000000
1 3 3 1 1
0.44000000 1.00000000
1 4 4 1 1
2.18000000 1.00000000
1 4 4 1 1
0.73000000 1.00000000
1 5 5 1 1
1.12000000 1.00000000
# POTASSIUM
K pc-4
18
1 0 0 20 4
0.19074D+08 0.98509D-06 -0.17483D-06 0.45340D-07 0.29661D-07
0.28592D+07 0.76453D-05 -0.13561D-05 0.35127D-06 0.22972D-06
0.65144D+06 0.40176D-04 -0.71327D-05 0.18507D-05 0.12109D-05
0.18463D+06 0.16975D-03 -0.30109D-04 0.77947D-05 0.50966D-05
0.60279D+05 0.61851D-03 -0.10990D-03 0.28535D-04 0.18673D-04
0.21782D+05 0.20209D-02 -0.35891D-03 0.92871D-04 0.60715D-04
0.85039D+04 0.60481D-02 -0.10792D-02 0.28051D-03 0.18361D-03
0.35312D+04 0.16779D-01 -0.30061D-02 0.77798D-03 0.50854D-03
0.15429D+04 0.43124D-01 -0.78571D-02 0.20482D-02 0.13413D-02
0.70408D+03 0.10143D+00 -0.18966D-01 0.49242D-02 0.32193D-02
0.33332D+03 0.21244D+00 -0.42294D-01 0.11141D-01 0.73052D-02
0.16200D+03 0.37863D+00 -0.84307D-01 0.22230D-01 0.14552D-01
0.80669D+02 0.50000D+00 -0.13611D+00 0.37297D-01 0.24566D-01
0.41053D+02 0.41355D+00 -0.15999D+00 0.44330D-01 0.29140D-01
0.21137D+02 0.15430D+00 -0.34998D-01 0.13125D-01 0.89825D-02
0.10291D+02 0.12462D-01 0.27121D+00 -0.10437D+00 -0.71018D-01
0.53605D+01 -0.48712D-03 0.50000D+00 -0.21509D+00 -0.14913D+00
0.27301D+01 0.94640D-04 0.32912D+00 -0.25360D+00 -0.18881D+00
0.13321D+01 -0.15743D-04 0.51469D-01 0.17593D+00 0.14768D+00
0.60211D+00 0.16819D-05 -0.14446D-02 0.50000D+00 0.50000D+00
1 0 0 1 1
0.26387D+00 1.0000000
1 0 0 1 1
0.83481D-01 1.0000000
1 0 0 1 1
0.44619D-01 1.0000000
1 0 0 1 1
0.17288D-01 1.0000000
1 1 1 13 2
0.15262D+05 0.28267D-04 -0.72248D-05
0.36131D+04 0.25262D-03 -0.63770D-04
0.11739D+04 0.14707D-02 -0.37642D-03
0.44794D+03 0.66975D-02 -0.16985D-02
0.18932D+03 0.24455D-01 -0.63233D-02
0.88336D+02 0.71130D-01 -0.18328D-01
0.42883D+02 0.17772D+00 -0.47815D-01
0.21680D+02 0.34796D+00 -0.93750D-01
0.11361D+02 0.48974D+00 -0.14804D+00
0.62759D+01 0.50000D+00 -0.12851D+00
0.34782D+01 0.34469D+00 -0.95205D-01
0.19213D+01 0.12496D+00 0.19721D+00
0.95271D+00 0.12448D-01 0.50000D+00
1 1 1 1 1
0.47126D+00 1.0000000
1 1 1 1 1
0.22594D+00 1.0000000
1 1 1 1 1
0.10385D+00 1.0000000
1 1 1 1 1
0.32500D-01 1.0000000
1 2 2 4 1
0.19140D+02 0.23270D-01
0.55500D+01 0.10266D+00
0.21400D+01 0.25901D+00
0.84000D+00 0.50000D+00
1 2 2 1 1
0.30400D+00 1.0000000
1 2 2 1 1
0.10200D+00 1.0000000
1 2 2 1 1
0.33300D-01 1.0000000
1 2 2 1 1
0.10700D-01 1.0000000
1 3 3 1 1
1.280000D+00 1.0000000
1 3 3 1 1
0.320000D+00 1.0000000
1 4 4 1 1
0.480000D+00 1.0000000
# CALCIUM
Ca pc-4
18
1 0 0 20 4
0.20167D+08 0.10539D-05 -0.18843D-06 0.48751D-07 0.29111D-07
0.30351D+07 0.81309D-05 -0.14530D-05 0.37564D-06 0.22444D-06
0.69461D+06 0.42434D-04 -0.75892D-05 0.19642D-05 0.11726D-05
0.19793D+06 0.17792D-03 -0.31793D-04 0.82165D-05 0.49108D-05
0.64976D+05 0.64350D-03 -0.11519D-03 0.29827D-04 0.17800D-04
0.23610D+05 0.20865D-02 -0.37334D-03 0.96459D-04 0.57671D-04
0.92711D+04 0.61954D-02 -0.11138D-02 0.28865D-03 0.17221D-03
0.38726D+04 0.17050D-01 -0.30780D-02 0.79559D-03 0.47592D-03
0.17022D+04 0.43487D-01 -0.79838D-02 0.20749D-02 0.12376D-02
0.78120D+03 0.10161D+00 -0.19147D-01 0.49674D-02 0.29748D-02
0.37192D+03 0.21172D+00 -0.42461D-01 0.11150D-01 0.66526D-02
0.18179D+03 0.37661D+00 -0.84372D-01 0.22253D-01 0.13369D-01
0.91023D+02 0.50000D+00 -0.13658D+00 0.37286D-01 0.22295D-01
0.46566D+02 0.42108D+00 -0.16259D+00 0.45250D-01 0.27534D-01
0.24086D+02 0.16393D+00 -0.42469D-01 0.15007D-01 0.87171D-02
0.11716D+02 0.14536D-01 0.26751D+00 -0.10316D+00 -0.63007D-01
0.61570D+01 -0.78634D-03 0.50000D+00 -0.21540D+00 -0.14079D+00
0.31786D+01 0.22541D-03 0.33678D+00 -0.26203D+00 -0.17550D+00
0.16046D+01 -0.70401D-04 0.57966D-01 0.16486D+00 0.12099D+00
0.73095D+00 0.22792D-04 -0.57441D-03 0.50000D+00 0.50000D+00
1 0 0 1 1
0.32737D+00 1.0000000
1 0 0 1 1
0.92397D-01 1.0000000
1 0 0 1 1
0.45765D-01 1.0000000
1 0 0 1 1
0.20442D-01 1.0000000
1 1 1 13 2
0.18335D+05 0.25662D-04 -0.67558D-05
0.43181D+04 0.23192D-03 -0.60214D-04
0.13961D+04 0.13635D-02 -0.35939D-03
0.53100D+03 0.62536D-02 -0.16311D-02
0.22462D+03 0.22845D-01 -0.60831D-02
0.10466D+03 0.67958D-01 -0.18009D-01
0.50670D+02 0.17221D+00 -0.47713D-01
0.25608D+02 0.34377D+00 -0.95323D-01
0.13475D+02 0.48796D+00 -0.15240D+00
0.75708D+01 0.50000D+00 -0.13284D+00
0.43043D+01 0.36748D+00 -0.11224D+00
0.24186D+01 0.15514D+00 0.16643D+00
0.12173D+01 0.18936D-01 0.50000D+00
1 1 1 1 1
0.60912D+00 1.0000000
1 1 1 1 1
0.30038D+00 1.0000000
1 1 1 1 1
0.14290D+00 1.0000000
1 1 1 1 1
0.44700D-01 1.0000000
1 2 2 4 1
0.39610D+02 0.11158D-01
0.11610D+02 0.66221D-01
0.43600D+01 0.20829D+00
0.17040D+01 0.50000D+00
1 2 2 1 1
0.66300D+00 1.0000000
1 2 2 1 1
0.24600D+00 1.0000000
1 2 2 1 1
0.88200D-01 1.0000000
1 2 2 1 1
0.30000D-01 1.0000000
1 3 3 1 1
1.600000D+00 1.0000000
1 3 3 1 1
0.400000D+00 1.0000000
1 4 4 1 1
0.600000D+00 1.0000000
# GALLIUM
Ga pc-4
22
1 0 0 20 4
0.41052D+08 0.12789D-05 -0.25092D-06 0.82591D-07 0.41333D-07
0.61403D+07 0.99638D-05 -0.19539D-05 0.64362D-06 0.32218D-06
0.13964D+07 0.52406D-04 -0.10285D-04 0.33843D-05 0.16935D-05
0.39579D+06 0.22132D-03 -0.43403D-04 0.14302D-04 0.71602D-05
0.12921D+06 0.80614D-03 -0.15837D-03 0.52099D-04 0.26067D-04
0.46729D+05 0.26264D-02 -0.51596D-03 0.17013D-03 0.85187D-04
0.18274D+05 0.78262D-02 -0.15459D-02 0.50863D-03 0.25447D-03
0.76058D+04 0.21551D-01 -0.42829D-02 0.14150D-02 0.70876D-03
0.33317D+04 0.54831D-01 -0.11127D-01 0.36710D-02 0.18370D-02
0.15221D+04 0.12712D+00 -0.26695D-01 0.88872D-02 0.44564D-02
0.72134D+03 0.25684D+00 -0.58541D-01 0.19571D-01 0.98074D-02
0.35358D+03 0.42389D+00 -0.11051D+00 0.37907D-01 0.19084D-01
0.17755D+03 0.50000D+00 -0.17006D+00 0.59732D-01 0.30102D-01
0.90908D+02 0.33564D+00 -0.15455D+00 0.59425D-01 0.30400D-01
0.46302D+02 0.82327D-01 0.52055D-01 -0.26544D-01 -0.14075D-01
0.24806D+02 0.28899D-03 0.41885D+00 -0.21393D+00 -0.11294D+00
0.13027D+02 0.13991D-02 0.50000D+00 -0.37973D+00 -0.21307D+00
0.68781D+01 -0.70462D-03 0.19020D+00 -0.85929D-01 -0.46002D-01
0.34124D+01 0.35198D-03 0.12721D-01 0.41323D+00 0.28022D+00
0.17089D+01 -0.17935D-03 -0.24078D-03 0.50000D+00 0.50000D+00
1 0 0 1 1
0.83675D+00 1.0000000
1 0 0 1 1
0.29269D+00 1.0000000
1 0 0 1 1
0.12679D+00 1.0000000
1 0 0 1 1
0.52992D-01 1.0000000
1 1 1 15 3
0.64182D+05 0.12936D-04 -0.40048D-05 -0.30415D-05
0.15174D+05 0.11611D-03 -0.35927D-04 -0.27342D-04
0.49238D+04 0.68209D-03 -0.21151D-03 -0.16067D-03
0.18881D+04 0.31032D-02 -0.96388D-03 -0.73376D-03
0.81004D+03 0.11536D-01 -0.36091D-02 -0.27440D-02
0.37346D+03 0.37901D-01 -0.11971D-01 -0.91275D-02
0.18044D+03 0.10304D+00 -0.33353D-01 -0.25439D-01
0.90936D+02 0.23501D+00 -0.78574D-01 -0.60267D-01
0.47034D+02 0.41066D+00 -0.14628D+00 -0.11254D+00
0.25005D+02 0.50000D+00 -0.17988D+00 -0.13953D+00
0.13436D+02 0.36845D+00 -0.10215D+00 -0.74649D-01
0.72385D+01 0.12495D+00 0.20844D+00 0.19039D+00
0.36789D+01 0.11097D-01 0.50000D+00 0.46959D+00
0.18324D+01 -0.35076D-03 0.48939D+00 0.50000D+00
0.88073D+00 0.11114D-03 0.21770D+00 0.98784D-01
1 1 1 1 1
0.36271D+00 1.0000000
1 1 1 1 1
0.15439D+00 1.0000000
1 1 1 1 1
0.64041D-01 1.0000000
1 1 1 1 1
0.24806D-01 1.0000000
1 2 2 9 1
0.89567D+03 0.21721D-03
0.27204D+03 0.20735D-02
0.10500D+03 0.11981D-01
0.46740D+02 0.44524D-01
0.23006D+02 0.12305D+00
0.11442D+02 0.27383D+00
0.58338D+01 0.42844D+00
0.29520D+01 0.50000D+00
0.14631D+01 0.46128D+00
1 2 2 1 1
0.70135D+00 1.0000000
1 2 2 1 1
0.32126D+00 1.0000000
1 2 2 1 1
0.13549D+00 1.0000000
1 2 2 1 1
0.56000D-01 1.0000000
1 3 3 1 1
5.250000D+00 1.0000000
1 3 3 1 1
1.550000D+00 1.0000000
1 3 3 1 1
0.450000D+00 1.0000000
1 3 3 1 1
0.182000D+00 1.0000000
1 4 4 1 1
1.400000D+00 1.0000000
1 4 4 1 1
0.350000D+00 1.0000000
1 5 5 1 1
0.520000D+00 1.0000000
# GERMANIUM
Ge pc-4
22
1 0 0 20 4
0.42730D+08 0.13192D-05 -0.26266D-06 0.86852D-07 0.41807D-07
0.64047D+07 0.10243D-04 -0.20386D-05 0.67445D-06 0.32466D-06
0.14580D+07 0.53906D-04 -0.10736D-04 0.35491D-05 0.17084D-05
0.41296D+06 0.22779D-03 -0.45337D-04 0.15004D-04 0.72223D-05
0.13481D+06 0.82997D-03 -0.16546D-03 0.54691D-04 0.26326D-04
0.48692D+05 0.27121D-02 -0.54078D-03 0.17906D-03 0.86198D-04
0.19011D+05 0.80913D-02 -0.16220D-02 0.53630D-03 0.25818D-03
0.79071D+04 0.22267D-01 -0.44930D-02 0.14905D-02 0.71766D-03
0.34657D+04 0.56426D-01 -0.11629D-01 0.38564D-02 0.18573D-02
0.15877D+04 0.12978D+00 -0.27707D-01 0.92630D-02 0.44641D-02
0.75562D+03 0.25998D+00 -0.60301D-01 0.20276D-01 0.97836D-02
0.37194D+03 0.42594D+00 -0.11318D+00 0.38995D-01 0.18863D-01
0.18725D+03 0.50000D+00 -0.17376D+00 0.61506D-01 0.29889D-01
0.95823D+02 0.33294D+00 -0.15575D+00 0.60114D-01 0.29475D-01
0.48343D+02 0.78996D-01 0.63096D-01 -0.31478D-01 -0.15720D-01
0.26115D+02 -0.99862D-03 0.43043D+00 -0.22373D+00 -0.11479D+00
0.13799D+02 0.18047D-02 0.50000D+00 -0.38588D+00 -0.20818D+00
0.73169D+01 -0.90316D-03 0.18644D+00 -0.73241D-01 -0.39828D-01
0.35980D+01 0.45772D-03 0.12060D-01 0.43428D+00 0.29513D+00
0.18137D+01 -0.24900D-03 -0.38400D-03 0.50000D+00 0.50000D+00
1 0 0 1 1
0.90014D+00 1.0000000
1 0 0 1 1
0.35149D+00 1.0000000
1 0 0 1 1
0.15603D+00 1.0000000
1 0 0 1 1
0.66450D-01 1.0000000
1 1 1 15 3
0.71870D+05 0.11953D-04 -0.37552D-05 -0.27688D-05
0.17045D+05 0.10693D-03 -0.33553D-04 -0.24825D-04
0.55290D+04 0.63016D-03 -0.19828D-03 -0.14624D-03
0.21159D+04 0.28864D-02 -0.90910D-03 -0.67277D-03
0.90429D+03 0.10872D-01 -0.34505D-02 -0.25474D-02
0.41410D+03 0.36342D-01 -0.11637D-01 -0.86256D-02
0.19900D+03 0.10016D+00 -0.32871D-01 -0.24349D-01
0.99853D+02 0.23110D+00 -0.78322D-01 -0.58430D-01
0.51586D+02 0.40685D+00 -0.14690D+00 -0.10979D+00
0.27480D+02 0.50000D+00 -0.18293D+00 -0.13827D+00
0.14832D+02 0.37621D+00 -0.10963D+00 -0.77805D-01
0.80320D+01 0.13360D+00 0.19620D+00 0.17579D+00
0.41132D+01 0.13022D-01 0.49604D+00 0.46104D+00
0.20730D+01 -0.41009D-03 0.50000D+00 0.50000D+00
0.10113D+01 0.14321D-03 0.22692D+00 0.10547D+00
1 1 1 1 1
0.42781D+00 1.0000000
1 1 1 1 1
0.19145D+00 1.0000000
1 1 1 1 1
0.83340D-01 1.0000000
1 1 1 1 1
0.33751D-01 1.0000000
1 2 2 9 1
0.11432D+04 0.15283D-03
0.34598D+03 0.15006D-02
0.13423D+03 0.86580D-02
0.60572D+02 0.33246D-01
0.29285D+02 0.10472D+00
0.14341D+02 0.24378D+00
0.73033D+01 0.40818D+00
0.37113D+01 0.50000D+00
0.18551D+01 0.47406D+00
1 2 2 1 1
0.89798D+00 1.0000000
1 2 2 1 1
0.41538D+00 1.0000000
1 2 2 1 1
0.17385D+00 1.0000000
1 2 2 1 1
0.73000D-01 1.0000000
1 3 3 1 1
5.780000D+00 1.0000000
1 3 3 1 1
1.700000D+00 1.0000000
1 3 3 1 1
0.500000D+00 1.0000000
1 3 3 1 1
0.200000D+00 1.0000000
1 4 4 1 1
1.540000D+00 1.0000000
1 4 4 1 1
0.380000D+00 1.0000000
1 5 5 1 1
0.520000D+00 1.0000000
# ARSENIC
As pc-4
22
1 0 0 20 4
0.50062D+08 0.11835D-05 -0.22108D-06 0.72474D-07 0.36411D-07
0.74942D+07 0.92058D-05 -0.17189D-05 0.56394D-06 0.28335D-06
0.17055D+07 0.48416D-04 -0.90469D-05 0.29647D-05 0.14894D-05
0.48330D+06 0.20457D-03 -0.38197D-04 0.12537D-04 0.62993D-05
0.15754D+06 0.74865D-03 -0.14002D-03 0.45872D-04 0.23045D-04
0.56716D+05 0.24597D-02 -0.46005D-03 0.15109D-03 0.75925D-04
0.22052D+05 0.73946D-02 -0.13901D-02 0.45547D-03 0.22882D-03
0.91239D+04 0.20530D-01 -0.38823D-02 0.12775D-02 0.64212D-03
0.39792D+04 0.52479D-01 -0.10124D-01 0.33254D-02 0.16713D-02
0.18171D+04 0.12151D+00 -0.24222D-01 0.80317D-02 0.40409D-02
0.86548D+03 0.24496D+00 -0.52760D-01 0.17549D-01 0.88350D-02
0.42775D+03 0.40872D+00 -0.99960D-01 0.34122D-01 0.17233D-01
0.21694D+03 0.50000D+00 -0.15648D+00 0.54511D-01 0.27622D-01
0.11241D+03 0.36553D+00 -0.15694D+00 0.59619D-01 0.30530D-01
0.58715D+02 0.10946D+00 0.80392D-02 -0.69735D-02 -0.37334D-02
0.30989D+02 0.49541D-02 0.36498D+00 -0.18128D+00 -0.96584D-01
0.16233D+02 0.83481D-03 0.50000D+00 -0.36136D+00 -0.20311D+00
0.85915D+01 -0.47685D-03 0.22060D+00 -0.13948D+00 -0.81337D-01
0.43244D+01 0.26080D-03 0.19687D-01 0.34302D+00 0.23792D+00
0.22033D+01 -0.14033D-03 -0.53398D-03 0.50000D+00 0.50000D+00
1 0 0 1 1
0.10957D+01 1.0000000
1 0 0 1 1
0.41542D+00 1.0000000
1 0 0 1 1
0.18822D+00 1.0000000
1 0 0 1 1
0.80706D-01 1.0000000
1 1 1 15 3
0.70183D+05 0.14221D-04 -0.44834D-05 -0.33091D-05
0.16594D+05 0.12773D-03 -0.40369D-04 -0.29916D-04
0.53804D+04 0.75122D-03 -0.23727D-03 -0.17518D-03
0.20626D+04 0.34156D-02 -0.10838D-02 -0.80346D-03
0.88531D+03 0.12634D-01 -0.40284D-02 -0.29774D-02
0.41043D+03 0.40755D-01 -0.13165D-01 -0.97785D-02
0.19962D+03 0.10938D+00 -0.36144D-01 -0.26812D-01
0.10144D+03 0.24458D+00 -0.83855D-01 -0.62744D-01
0.52948D+02 0.42083D+00 -0.15324D+00 -0.11475D+00
0.28463D+02 0.50000D+00 -0.18422D+00 -0.13988D+00
0.15568D+02 0.36423D+00 -0.10194D+00 -0.70870D-01
0.85785D+01 0.12917D+00 0.20347D+00 0.18316D+00
0.44369D+01 0.13502D-01 0.50000D+00 0.47637D+00
0.22722D+01 -0.63560D-03 0.49933D+00 0.50000D+00
0.11326D+01 0.25160D-03 0.22450D+00 0.10734D+00
1 1 1 1 1
0.50258D+00 1.0000000
1 1 1 1 1
0.23025D+00 1.0000000
1 1 1 1 1
0.10119D+00 1.0000000
1 1 1 1 1
0.41818D-01 1.0000000
1 2 2 9 1
0.13163D+04 0.13294D-03
0.39765D+03 0.13226D-02
0.15442D+03 0.76777D-02
0.69551D+02 0.30494D-01
0.33306D+02 0.99649D-01
0.16283D+02 0.23492D+00
0.83003D+01 0.40194D+00
0.42279D+01 0.50000D+00
0.21236D+01 0.47162D+00
1 2 2 1 1
0.10337D+01 1.0000000
1 2 2 1 1
0.47975D+00 1.0000000
1 2 2 1 1
0.19243D+00 1.0000000
1 2 2 1 1
0.80000D-01 1.0000000
1 3 3 1 1
6.360000D+00 1.0000000
1 3 3 1 1
1.870000D+00 1.0000000
1 3 3 1 1
0.550000D+00 1.0000000
1 3 3 1 1
0.220000D+00 1.0000000
1 4 4 1 1
1.690000D+00 1.0000000
1 4 4 1 1
0.420000D+00 1.0000000
1 5 5 1 1
0.630000D+00 1.0000000
# SELENIUM
Se pc-4
22
1 0 0 20 4
0.58887D+08 0.10370D-05 -0.18991D-06 0.63053D-07 0.31788D-07
0.88051D+07 0.80629D-05 -0.14758D-05 0.49048D-06 0.24724D-06
0.20052D+07 0.42424D-04 -0.77715D-05 0.25792D-05 0.13004D-05
0.56763D+06 0.17941D-03 -0.32840D-04 0.10919D-04 0.55038D-05
0.18530D+06 0.65367D-03 -0.11985D-03 0.39761D-04 0.20048D-04
0.66916D+05 0.21390D-02 -0.39209D-03 0.13046D-03 0.65759D-04
0.26093D+05 0.64111D-02 -0.11809D-02 0.39179D-03 0.19757D-03
0.10833D+05 0.17734D-01 -0.32827D-02 0.10943D-02 0.55166D-03
0.47426D+04 0.45351D-01 -0.85489D-02 0.28421D-02 0.14339D-02
0.21698D+04 0.10617D+00 -0.20599D-01 0.69153D-02 0.34886D-02
0.10313D+04 0.22004D+00 -0.45767D-01 0.15387D-01 0.77777D-02
0.50584D+03 0.38468D+00 -0.89990D-01 0.31021D-01 0.15700D-01
0.25421D+03 0.50000D+00 -0.14671D+00 0.51486D-01 0.26207D-01
0.13070D+03 0.39871D+00 -0.16232D+00 0.61739D-01 0.31607D-01
0.68108D+02 0.13789D+00 -0.22081D-01 0.61387D-02 0.32812D-02
0.34853D+02 0.94111D-02 0.33454D+00 -0.16623D+00 -0.89250D-01
0.18069D+02 0.31410D-03 0.50000D+00 -0.35715D+00 -0.20072D+00
0.94975D+01 -0.26619D-03 0.23288D+00 -0.16252D+00 -0.97867D-01
0.47991D+01 0.17134D-03 0.22253D-01 0.32084D+00 0.22819D+00
0.24539D+01 -0.99504D-04 -0.45566D-03 0.50000D+00 0.50000D+00
1 0 0 1 1
0.12283D+01 1.0000000
1 0 0 1 1
0.48979D+00 1.0000000
1 0 0 1 1
0.22350D+00 1.0000000
1 0 0 1 1
0.96000D-01 1.0000000
1 1 1 15 3
0.79850D+05 0.12529D-04 -0.40052D-05 -0.28959D-05
0.18951D+05 0.11171D-03 -0.35742D-04 -0.25928D-04
0.61646D+04 0.65414D-03 -0.20946D-03 -0.15149D-03
0.23668D+04 0.29789D-02 -0.95676D-03 -0.69430D-03
0.10143D+04 0.11167D-01 -0.36078D-02 -0.26122D-02
0.46654D+03 0.36948D-01 -0.12071D-01 -0.87763D-02
0.22535D+03 0.10122D+00 -0.33843D-01 -0.24598D-01
0.11369D+03 0.23214D+00 -0.80388D-01 -0.58884D-01
0.59015D+02 0.40877D+00 -0.15047D+00 -0.11049D+00
0.31585D+02 0.50000D+00 -0.18727D+00 -0.13926D+00
0.17190D+02 0.37545D+00 -0.11112D+00 -0.76747D-01
0.94217D+01 0.13665D+00 0.19262D+00 0.17293D+00
0.48821D+01 0.14629D-01 0.49566D+00 0.46856D+00
0.25189D+01 -0.59757D-03 0.50000D+00 0.50000D+00
0.12699D+01 0.24417D-03 0.22378D+00 0.90020D-01
1 1 1 1 1
0.58164D+00 1.0000000
1 1 1 1 1
0.26697D+00 1.0000000
1 1 1 1 1
0.11671D+00 1.0000000
1 1 1 1 1
0.48274D-01 1.0000000
1 2 2 9 1
0.14786D+04 0.12463D-03
0.44692D+03 0.12421D-02
0.17415D+03 0.72116D-02
0.78511D+02 0.29167D-01
0.37520D+02 0.97039D-01
0.18450D+02 0.22907D+00
0.94967D+01 0.39708D+00
0.49116D+01 0.50000D+00
0.25199D+01 0.47765D+00
1 2 2 1 1
0.12559D+01 1.0000000
1 2 2 1 1
0.59978D+00 1.0000000
1 2 2 1 1
0.25295D+00 1.0000000
1 2 2 1 1
0.10500D+00 1.0000000
1 3 3 1 1
6.990000D+00 1.0000000
1 3 3 1 1
2.060000D+00 1.0000000
1 3 3 1 1
0.610000D+00 1.0000000
1 3 3 1 1
0.242000D+00 1.0000000
1 4 4 1 1
1.860000D+00 1.0000000
1 4 4 1 1
0.460000D+00 1.0000000
1 5 5 1 1
0.700000D+00 1.0000000
# BROMINE
Br pc-4
22
1 0 0 20 4
0.67476D+08 0.95481D-06 -0.17088D-06 0.54932D-07 0.28664D-07
0.10151D+08 0.73702D-05 -0.13184D-05 0.42427D-06 0.22136D-06
0.23220D+07 0.38502D-04 -0.68925D-05 0.22147D-05 0.11557D-05
0.66095D+06 0.16176D-03 -0.28937D-04 0.93163D-05 0.48604D-05
0.21660D+06 0.58674D-03 -0.10512D-03 0.33763D-04 0.17620D-04
0.78562D+05 0.19072D-02 -0.34162D-03 0.11007D-03 0.57421D-04
0.30791D+05 0.56820D-02 -0.10223D-02 0.32830D-03 0.17135D-03
0.12834D+05 0.15705D-01 -0.28378D-02 0.91599D-03 0.47790D-03
0.56261D+04 0.40356D-01 -0.74117D-02 0.23847D-02 0.12452D-02
0.25729D+04 0.95470D-01 -0.17998D-01 0.58465D-02 0.30524D-02
0.12205D+04 0.20208D+00 -0.40534D-01 0.13174D-01 0.68915D-02
0.59637D+03 0.36522D+00 -0.81683D-01 0.27184D-01 0.14236D-01
0.29911D+03 0.50000D+00 -0.13724D+00 0.46397D-01 0.24432D-01
0.15373D+03 0.43751D+00 -0.16606D+00 0.60396D-01 0.31978D-01
0.80216D+02 0.18015D+00 -0.55948D-01 0.19760D-01 0.10701D-01
0.40066D+02 0.17849D-01 0.28847D+00 -0.13604D+00 -0.75484D-01
0.20827D+02 -0.72489D-03 0.50000D+00 -0.33015D+00 -0.19149D+00
0.11009D+02 0.23991D-03 0.27081D+00 -0.20723D+00 -0.12916D+00
0.56925D+01 -0.83796D-04 0.34489D-01 0.24618D+00 0.17861D+00
0.29069D+01 0.32601D-04 -0.38920D-03 0.50000D+00 0.50000D+00
1 0 0 1 1
0.14466D+01 1.0000000
1 0 0 1 1
0.56731D+00 1.0000000
1 0 0 1 1
0.26161D+00 1.0000000
1 0 0 1 1
0.11239D+00 1.0000000
1 1 1 15 3
0.94089D+05 0.10486D-04 -0.33151D-05 -0.23699D-05
0.22223D+05 0.94337D-04 -0.29758D-04 -0.21354D-04
0.72027D+04 0.55675D-03 -0.17625D-03 -0.12604D-03
0.27524D+04 0.25680D-02 -0.81302D-03 -0.58357D-03
0.11720D+04 0.98167D-02 -0.31334D-02 -0.22433D-02
0.53438D+03 0.33166D-01 -0.10672D-01 -0.76750D-02
0.25710D+03 0.92180D-01 -0.30394D-01 -0.21845D-01
0.12926D+03 0.21638D+00 -0.73625D-01 -0.53344D-01
0.67012D+02 0.39088D+00 -0.14158D+00 -0.10283D+00
0.35844D+02 0.50000D+00 -0.18521D+00 -0.13638D+00
0.19440D+02 0.39868D+00 -0.12544D+00 -0.87241D-01
0.10591D+02 0.15526D+00 0.16365D+00 0.14807D+00
0.55071D+01 0.18006D-01 0.47374D+00 0.44760D+00
0.28621D+01 -0.52009D-03 0.50000D+00 0.50000D+00
0.14568D+01 0.23157D-03 0.23222D+00 0.10625D+00
1 1 1 1 1
0.68481D+00 1.0000000
1 1 1 1 1
0.31755D+00 1.0000000
1 1 1 1 1
0.13895D+00 1.0000000
1 1 1 1 1
0.57962D-01 1.0000000
1 2 2 9 1
0.15631D+04 0.12889D-03
0.47356D+03 0.12795D-02
0.18488D+03 0.74049D-02
0.83567D+02 0.29762D-01
0.40149D+02 0.98082D-01
0.19822D+02 0.23174D+00
0.10224D+02 0.40004D+00
0.53037D+01 0.50000D+00
0.27422D+01 0.46537D+00
1 2 2 1 1
0.13803D+01 1.0000000
1 2 2 1 1
0.66453D+00 1.0000000
1 2 2 1 1
0.27338D+00 1.0000000
1 2 2 1 1
0.11400D+00 1.0000000
1 3 3 1 1
7.690000D+00 1.0000000
1 3 3 1 1
2.260000D+00 1.0000000
1 3 3 1 1
0.670000D+00 1.0000000
1 3 3 1 1
0.266000D+00 1.0000000
1 4 4 1 1
2.040000D+00 1.0000000
1 4 4 1 1
0.510000D+00 1.0000000
1 5 5 1 1
0.770000D+00 1.0000000
# KRYPTON
Kr pc-4
22
1 0 0 20 4
0.81180D+08 0.83286D-06 -0.14711D-06 0.45988D-07 0.24559D-07
0.12174D+08 0.64608D-05 -0.11408D-05 0.35698D-06 0.19061D-06
0.27750D+07 0.33921D-04 -0.59927D-05 0.18726D-05 0.10001D-05
0.78719D+06 0.14313D-03 -0.25273D-04 0.79124D-05 0.42244D-05
0.25719D+06 0.52131D-03 -0.92161D-04 0.28786D-04 0.15376D-04
0.92980D+05 0.17029D-02 -0.30106D-03 0.94320D-04 0.50353D-04
0.36316D+05 0.50998D-02 -0.90494D-03 0.28262D-03 0.15099D-03
0.15086D+05 0.14176D-01 -0.25264D-02 0.79282D-03 0.42327D-03
0.65926D+04 0.36671D-01 -0.66291D-02 0.20738D-02 0.11084D-02
0.30072D+04 0.87545D-01 -0.16218D-01 0.51193D-02 0.27347D-02
0.14229D+04 0.18835D+00 -0.36886D-01 0.11647D-01 0.62360D-02
0.69338D+03 0.34917D+00 -0.75730D-01 0.24443D-01 0.13094D-01
0.34715D+03 0.50000D+00 -0.13072D+00 0.42823D-01 0.23076D-01
0.17790D+03 0.47325D+00 -0.16969D+00 0.59390D-01 0.32146D-01
0.92353D+02 0.22200D+00 -0.82174D-01 0.29311D-01 0.16219D-01
0.45341D+02 0.27298D-01 0.25094D+00 -0.11350D+00 -0.64491D-01
0.23694D+02 -0.18715D-02 0.50000D+00 -0.30906D+00 -0.18282D+00
0.12583D+02 0.85263D-03 0.30737D+00 -0.23963D+00 -0.15312D+00
0.66050D+01 -0.39627D-03 0.48594D-01 0.19059D+00 0.14123D+00
0.33541D+01 0.18344D-03 -0.32884D-04 0.50000D+00 0.50000D+00
1 0 0 1 1
0.16622D+01 1.0000000
1 0 0 1 1
0.65406D+00 1.0000000
1 0 0 1 1
0.30317D+00 1.0000000
1 0 0 1 1
0.12970D+00 1.0000000
1 1 1 15 3
0.97285D+05 0.10975D-04 -0.35054D-05 -0.24940D-05
0.23066D+05 0.97926D-04 -0.31233D-04 -0.22303D-04
0.75083D+04 0.57287D-03 -0.18325D-03 -0.13042D-03
0.28842D+04 0.26135D-02 -0.83663D-03 -0.59763D-03
0.12350D+04 0.98929D-02 -0.31912D-02 -0.22739D-02
0.56595D+03 0.33181D-01 -0.10798D-01 -0.77286D-02
0.27329D+03 0.91962D-01 -0.30650D-01 -0.21929D-01
0.13778D+03 0.21555D+00 -0.74198D-01 -0.53526D-01
0.71579D+02 0.39031D+00 -0.14293D+00 -0.10341D+00
0.38347D+02 0.50000D+00 -0.18757D+00 -0.13764D+00
0.20853D+02 0.39972D+00 -0.12747D+00 -0.88167D-01
0.11399D+02 0.15743D+00 0.16250D+00 0.14787D+00
0.59444D+01 0.18709D-01 0.47704D+00 0.45575D+00
0.31150D+01 -0.57875D-03 0.50000D+00 0.50000D+00
0.16060D+01 0.26790D-03 0.22892D+00 0.10108D+00
1 1 1 1 1
0.78222D+00 1.0000000
1 1 1 1 1
0.36532D+00 1.0000000
1 1 1 1 1
0.16062D+00 1.0000000
1 1 1 1 1
0.67693D-01 1.0000000
1 2 2 9 1
0.22197D+04 0.70314D-04
0.67013D+03 0.71349D-03
0.26309D+03 0.42479D-02
0.11669D+03 0.19439D-01
0.54856D+02 0.68495D-01
0.27847D+02 0.16348D+00
0.14745D+02 0.31872D+00
0.78827D+01 0.45606D+00
0.41703D+01 0.50000D+00
1 2 2 1 1
0.21682D+01 1.0000000
1 2 2 1 1
0.11032D+01 1.0000000
1 2 2 1 1
0.52379D+00 1.0000000
1 2 2 1 1
0.21800D+00 1.0000000
1 3 3 1 1
8.460000D+00 1.0000000
1 3 3 1 1
2.490000D+00 1.0000000
1 3 3 1 1
0.730000D+00 1.0000000
1 3 3 1 1
0.293000D+00 1.0000000
1 4 4 1 1
2.250000D+00 1.0000000
1 4 4 1 1
0.560000D+00 1.0000000
1 5 5 1 1
0.840000D+00 1.0000000
# SCANDIUM (24s,17p,12d,5f,3g,2h,1i) -> [8s,6p,5d,5f,3g,2h,1i]
Sc pc-4
26
1 0 0 20 4
0.25769D+08 0.88517D-06 -0.15726D-06 0.41645D-07 0.25079D-07
0.38566D+07 0.68863D-05 -0.12231D-05 0.32366D-06 0.19502D-06
0.87755D+06 0.36234D-04 -0.64386D-05 0.17056D-05 0.10269D-05
0.24856D+06 0.15317D-03 -0.27205D-04 0.71970D-05 0.43378D-05
0.81115D+05 0.55854D-03 -0.99318D-04 0.26320D-04 0.15842D-04
0.29298D+05 0.18263D-02 -0.32479D-03 0.85903D-04 0.51792D-04
0.11434D+05 0.54718D-02 -0.97663D-03 0.25902D-03 0.15586D-03
0.47461D+04 0.15210D-01 -0.27273D-02 0.72165D-03 0.43529D-03
0.20725D+04 0.39272D-01 -0.71440D-02 0.18995D-02 0.11428D-02
0.94468D+03 0.93226D-01 -0.17395D-01 0.46196D-02 0.27893D-02
0.44638D+03 0.19865D+00 -0.39210D-01 0.10527D-01 0.63362D-02
0.21660D+03 0.36246D+00 -0.79642D-01 0.21496D-01 0.13018D-01
0.10791D+03 0.50000D+00 -0.13219D+00 0.36831D-01 0.22222D-01
0.54929D+02 0.44617D+00 -0.16583D+00 0.47283D-01 0.28967D-01
0.28274D+02 0.18983D+00 -0.60619D-01 0.20542D-01 0.12259D-01
0.13616D+02 0.19545D-01 0.24676D+00 -0.96589D-01 -0.59607D-01
0.71461D+01 -0.13863D-02 0.50000D+00 -0.22171D+00 -0.14570D+00
0.36831D+01 0.49449D-03 0.34951D+00 -0.27020D+00 -0.18327D+00
0.18568D+01 -0.18800D-03 0.62067D-01 0.15932D+00 0.11927D+00
0.85209D+00 0.71141D-04 -0.57556D-03 0.50000D+00 0.50000D+00
1 0 0 1 1
0.38325D+00 1.0000000
1 0 0 1 1
0.11311D+00 1.0000000
1 0 0 1 1
0.54150D-01 1.0000000
1 0 0 1 1
0.23402D-01 1.0000000
1 1 1 13 2
0.20634D+05 0.24733D-04 -0.66763D-05
0.48812D+04 0.22149D-03 -0.59040D-04
0.15853D+04 0.12924D-02 -0.34935D-03
0.60557D+03 0.58877D-02 -0.15766D-02
0.25759D+03 0.21363D-01 -0.58344D-02
0.12043D+03 0.63902D-01 -0.17390D-01
0.58501D+02 0.16252D+00 -0.46174D-01
0.29668D+02 0.32850D+00 -0.93714D-01
0.15644D+02 0.47662D+00 -0.15217D+00
0.87674D+01 0.50000D+00 -0.13924D+00
0.49651D+01 0.37009D+00 -0.11332D+00
0.27853D+01 0.15420D+00 0.17037D+00
0.14061D+01 0.18727D-01 0.50000D+00
1 1 1 1 1
0.70874D+00 1.0000000
1 1 1 1 1
0.35232D+00 1.0000000
1 1 1 1 1
0.16789D+00 1.0000000
1 1 1 1 1
0.52000D-01 1.0000000
1 2 2 8 1
0.25868D+03 0.31493D-03
0.78394D+02 0.27790D-02
0.29814D+02 0.15446D-01
0.12518D+02 0.55923D-01
0.62270D+01 0.11318D+00
0.32114D+01 0.24500D+00
0.16553D+01 0.39001D+00
0.83417D+00 0.50000D+00
1 2 2 1 1
0.40352D+00 1.0000000
1 2 2 1 1
0.19013D+00 1.0000000
1 2 2 1 1
0.85367D-01 1.0000000
1 2 2 1 1
0.35225D-01 1.0000000
1 3 3 1 1
10.891000D+00 1.0000000
1 3 3 1 1
3.403000D+00 1.0000000
1 3 3 1 1
1.261000D+00 1.0000000
1 3 3 1 1
0.525000D+00 1.0000000
1 3 3 1 1
0.219000D+00 1.0000000
1 4 4 1 1
5.882000D+00 1.0000000
1 4 4 1 1
1.471000D+00 1.0000000
1 4 4 1 1
0.368000D+00 1.0000000
1 5 5 1 1
3.177000D+00 1.0000000
1 5 5 1 1
0.706000D+00 1.0000000
1 6 6 1 1
1.609000D+00 1.0000000
# TITANIUM (24s,17p,12d,5f,3g,2h,1i) -> [8s,6p,5d,5f,3g,2h,1i]
Ti pc-4
26
1 0 0 20 4
0.27799D+08 0.90528D-06 -0.16174D-06 0.43321D-07 0.25847D-07
0.41574D+07 0.70498D-05 -0.12590D-05 0.33722D-06 0.20130D-06
0.94567D+06 0.37098D-04 -0.66297D-05 0.17757D-05 0.10592D-05
0.26788D+06 0.15678D-03 -0.27999D-04 0.74996D-05 0.44779D-05
0.87437D+05 0.57145D-03 -0.10220D-03 0.27375D-04 0.16325D-04
0.31589D+05 0.18681D-02 -0.33404D-03 0.89487D-04 0.53447D-04
0.12326D+05 0.56009D-02 -0.10056D-02 0.26946D-03 0.16066D-03
0.51134D+04 0.15581D-01 -0.28096D-02 0.75338D-03 0.45015D-03
0.22316D+04 0.40221D-01 -0.73642D-02 0.19775D-02 0.11789D-02
0.10172D+04 0.95267D-01 -0.17891D-01 0.48186D-02 0.28820D-02
0.48126D+03 0.20184D+00 -0.40186D-01 0.10893D-01 0.64973D-02
0.23415D+03 0.36556D+00 -0.81046D-01 0.22227D-01 0.13335D-01
0.11698D+03 0.50000D+00 -0.13406D+00 0.37679D-01 0.22538D-01
0.59729D+02 0.44158D+00 -0.16612D+00 0.48486D-01 0.29429D-01
0.30816D+02 0.18517D+00 -0.57468D-01 0.19073D-01 0.11286D-01
0.14818D+02 0.18455D-01 0.26234D+00 -0.10333D+00 -0.63419D-01
0.77800D+01 -0.13732D-02 0.50000D+00 -0.23171D+00 -0.15144D+00
0.40558D+01 0.49582D-03 0.33378D+00 -0.26349D+00 -0.17749D+00
0.20870D+01 -0.18695D-03 0.58525D-01 0.17416D+00 0.13003D+00
0.95542D+00 0.67650D-04 -0.97517D-04 0.50000D+00 0.50000D+00
1 0 0 1 1
0.43154D+00 1.0000000
1 0 0 1 1
0.13157D+00 1.0000000
1 0 0 1 1
0.61279D-01 1.0000000
1 0 0 1 1
0.25948D-01 1.0000000
1 1 1 13 2
0.24009D+05 0.22187D-04 -0.62776D-05
0.56843D+04 0.19857D-03 -0.55488D-04
0.18458D+04 0.11608D-02 -0.32888D-03
0.70526D+03 0.52924D-02 -0.14855D-02
0.30077D+03 0.19192D-01 -0.54926D-02
0.14044D+03 0.58517D-01 -0.16693D-01
0.68110D+02 0.15055D+00 -0.44775D-01
0.34527D+02 0.31012D+00 -0.92880D-01
0.18190D+02 0.46258D+00 -0.15393D+00
0.10133D+02 0.50000D+00 -0.14944D+00
0.57021D+01 0.37276D+00 -0.11628D+00
0.31919D+01 0.15383D+00 0.16989D+00
0.16292D+01 0.18995D-01 0.50000D+00
1 1 1 1 1
0.82504D+00 1.0000000
1 1 1 1 1
0.41016D+00 1.0000000
1 1 1 1 1
0.19527D+00 1.0000000
1 1 1 1 1
0.61000D-01 1.0000000
1 2 2 8 1
0.30048D+03 0.31253D-03
0.91092D+02 0.27915D-02
0.34673D+02 0.15674D-01
0.14554D+02 0.58776D-01
0.70481D+01 0.12875D+00
0.35655D+01 0.27443D+00
0.18133D+01 0.42101D+00
0.91299D+00 0.50000D+00
1 2 2 1 1
0.45282D+00 1.0000000
1 2 2 1 1
0.21972D+00 1.0000000
1 2 2 1 1
0.10222D+00 1.0000000
1 2 2 1 1
0.44281D-01 1.0000000
1 3 3 1 1
11.980000D+00 1.0000000
1 3 3 1 1
3.744000D+00 1.0000000
1 3 3 1 1
1.387000D+00 1.0000000
1 3 3 1 1
0.578000D+00 1.0000000
1 3 3 1 1
0.241000D+00 1.0000000
1 4 4 1 1
6.471000D+00 1.0000000
1 4 4 1 1
1.618000D+00 1.0000000
1 4 4 1 1
0.404000D+00 1.0000000
1 5 5 1 1
3.494000D+00 1.0000000
1 5 5 1 1
0.776000D+00 1.0000000
1 6 6 1 1
1.770000D+00 1.0000000
# VANADIUM (24s,17p,12d,5f,3g,2h,1i) -> [8s,6p,5d,5f,3g,2h,1i]
V pc-4
26
1 0 0 20 4
0.19190D+08 0.16101D-05 -0.30993D-06 0.99100D-07 0.48903D-07
0.28722D+07 0.12528D-04 -0.24102D-05 0.77198D-06 0.38085D-06
0.65338D+06 0.65942D-04 -0.12698D-04 0.40571D-05 0.20023D-05
0.18504D+06 0.27874D-03 -0.53626D-04 0.17190D-04 0.84797D-05
0.60380D+05 0.10158D-02 -0.19583D-03 0.62525D-04 0.30862D-04
0.21810D+05 0.33162D-02 -0.63929D-03 0.20517D-03 0.10120D-03
0.85119D+04 0.98992D-02 -0.19203D-02 0.61289D-03 0.30258D-03
0.35336D+04 0.27271D-01 -0.53274D-02 0.17142D-02 0.84553D-03
0.15433D+04 0.69065D-01 -0.13821D-01 0.44206D-02 0.21838D-02
0.70282D+03 0.15788D+00 -0.32860D-01 0.10668D-01 0.52656D-02
0.33167D+03 0.30922D+00 -0.70818D-01 0.22934D-01 0.11354D-01
0.16211D+03 0.47659D+00 -0.12677D+00 0.42578D-01 0.21078D-01
0.81150D+02 0.50000D+00 -0.18114D+00 0.61384D-01 0.30638D-01
0.41285D+02 0.27442D+00 -0.12159D+00 0.47527D-01 0.23725D-01
0.20165D+02 0.45422D-01 0.14737D+00 -0.70517D-01 -0.35652D-01
0.10721D+02 -0.26762D-02 0.50000D+00 -0.25024D+00 -0.13230D+00
0.55372D+01 0.14416D-02 0.46502D+00 -0.37823D+00 -0.20944D+00
0.28480D+01 -0.74508D-03 0.12797D+00 0.13724D-01 0.10124D-01
0.14375D+01 0.40418D-03 0.24358D-02 0.50000D+00 0.35830D+00
0.71877D+00 -0.21310D-03 0.97961D-03 0.48003D+00 0.50000D+00
1 0 0 1 1
0.35237D+00 1.0000000
1 0 0 1 1
0.13819D+00 1.0000000
1 0 0 1 1
0.60931D-01 1.0000000
1 0 0 1 1
0.25841D-01 1.0000000
1 1 1 13 2
0.27054D+05 0.21098D-04 -0.60788D-05
0.64077D+04 0.18861D-03 -0.53763D-04
0.20827D+04 0.11008D-02 -0.31762D-03
0.79706D+03 0.50070D-02 -0.14335D-02
0.34070D+03 0.18155D-01 -0.52912D-02
0.15906D+03 0.55850D-01 -0.16256D-01
0.77173D+02 0.14443D+00 -0.43727D-01
0.39161D+02 0.30059D+00 -0.92025D-01
0.20626D+02 0.45684D+00 -0.15431D+00
0.11448D+02 0.50000D+00 -0.15471D+00
0.64292D+01 0.37249D+00 -0.11562D+00
0.35982D+01 0.15212D+00 0.17292D+00
0.18417D+01 0.18688D-01 0.50000D+00
1 1 1 1 1
0.93346D+00 1.0000000
1 1 1 1 1
0.46450D+00 1.0000000
1 1 1 1 1
0.22078D+00 1.0000000
1 1 1 1 1
0.69000D-01 1.0000000
1 2 2 8 1
0.34822D+03 0.30548D-03
0.10567D+03 0.27541D-02
0.40282D+02 0.15594D-01
0.17052D+02 0.58320D-01
0.83005D+01 0.13125D+00
0.41973D+01 0.27981D+00
0.21442D+01 0.42596D+00
0.10879D+01 0.50000D+00
1 2 2 1 1
0.54367D+00 1.0000000
1 2 2 1 1
0.26419D+00 1.0000000
1 2 2 1 1
0.12289D+00 1.0000000
1 2 2 1 1
0.53242D-01 1.0000000
1 3 3 1 1
13.178000D+00 1.0000000
1 3 3 1 1
4.118000D+00 1.0000000
1 3 3 1 1
1.525000D+00 1.0000000
1 3 3 1 1
0.636000D+00 1.0000000
1 3 3 1 1
0.265000D+00 1.0000000
1 4 4 1 1
7.118000D+00 1.0000000
1 4 4 1 1
1.779000D+00 1.0000000
1 4 4 1 1
0.445000D+00 1.0000000
1 5 5 1 1
3.844000D+00 1.0000000
1 5 5 1 1
0.854000D+00 1.0000000
1 6 6 1 1
1.947000D+00 1.0000000
# CHROMIUM (24s,17p,12d,5f,3g,2h,1i) -> [8s,6p,5d,5f,3g,2h,1i]
Cr pc-4
26
1 0 0 20 4
0.21431D+08 0.15439D-05 -0.29715D-06 0.90261D-07 0.47633D-07
0.32086D+07 0.12017D-04 -0.23115D-05 0.70304D-06 0.37089D-06
0.72981D+06 0.63207D-04 -0.12169D-04 0.36944D-05 0.19499D-05
0.20699D+06 0.26644D-03 -0.51252D-04 0.15598D-04 0.82279D-05
0.67612D+05 0.97125D-03 -0.18720D-03 0.56802D-04 0.29985D-04
0.24395D+05 0.31818D-02 -0.61329D-03 0.18682D-03 0.98533D-04
0.94966D+04 0.95418D-02 -0.18503D-02 0.56140D-03 0.29643D-03
0.39314D+04 0.26379D-01 -0.51514D-02 0.15729D-02 0.82958D-03
0.17140D+04 0.66931D-01 -0.13384D-01 0.40706D-02 0.21507D-02
0.77995D+03 0.15338D+00 -0.31889D-01 0.98208D-02 0.51826D-02
0.36780D+03 0.30215D+00 -0.69022D-01 0.21271D-01 0.11264D-01
0.17940D+03 0.47073D+00 -0.12486D+00 0.39741D-01 0.21032D-01
0.89477D+02 0.50000D+00 -0.18027D+00 0.58338D-01 0.31154D-01
0.45280D+02 0.27614D+00 -0.12263D+00 0.45016D-01 0.24003D-01
0.21907D+02 0.44871D-01 0.15393D+00 -0.69080D-01 -0.37312D-01
0.11619D+02 -0.29007D-02 0.50000D+00 -0.24277D+00 -0.13767D+00
0.60078D+01 0.14818D-02 0.45020D+00 -0.35326D+00 -0.20919D+00
0.30893D+01 -0.72471D-03 0.11664D+00 0.46845D-01 0.32002D-01
0.15110D+01 0.37012D-03 0.19035D-02 0.50000D+00 0.39029D+00
0.73717D+00 -0.19690D-03 0.70721D-03 0.42409D+00 0.50000D+00
1 0 0 1 1
0.34938D+00 1.0000000
1 0 0 1 1
0.14711D+00 1.0000000
1 0 0 1 1
0.63934D-01 1.0000000
1 0 0 1 1
0.26992D-01 1.0000000
1 1 1 13 2
0.30054D+05 0.20347D-04 -0.59753D-05
0.71283D+04 0.18114D-03 -0.52708D-04
0.23224D+04 0.10533D-02 -0.30980D-03
0.89041D+03 0.47813D-02 -0.13974D-02
0.38149D+03 0.17305D-01 -0.51410D-02
0.17836D+03 0.53378D-01 -0.15863D-01
0.86775D+02 0.13820D+00 -0.42635D-01
0.44157D+02 0.28989D+00 -0.90737D-01
0.23271D+02 0.44939D+00 -0.15421D+00
0.12855D+02 0.50000D+00 -0.16013D+00
0.71889D+01 0.37159D+00 -0.11459D+00
0.40172D+01 0.14925D+00 0.17630D+00
0.20613D+01 0.18128D-01 0.50000D+00
1 1 1 1 1
0.10448D+01 1.0000000
1 1 1 1 1
0.51973D+00 1.0000000
1 1 1 1 1
0.24624D+00 1.0000000
1 1 1 1 1
0.77000D-01 1.0000000
1 2 2 8 1
0.38858D+03 0.31049D-03
0.11805D+03 0.28043D-02
0.45132D+02 0.15882D-01
0.19138D+02 0.60297D-01
0.92190D+01 0.13997D+00
0.46370D+01 0.29342D+00
0.23584D+01 0.43679D+00
0.11907D+01 0.50000D+00
1 2 2 1 1
0.59180D+00 1.0000000
1 2 2 1 1
0.28576D+00 1.0000000
1 2 2 1 1
0.13223D+00 1.0000000
1 2 2 1 1
0.57108D-01 1.0000000
1 3 3 1 1
14.496000D+00 1.0000000
1 3 3 1 1
4.530000D+00 1.0000000
1 3 3 1 1
1.678000D+00 1.0000000
1 3 3 1 1
0.699000D+00 1.0000000
1 3 3 1 1
0.291000D+00 1.0000000
1 4 4 1 1
7.829000D+00 1.0000000
1 4 4 1 1
1.957000D+00 1.0000000
1 4 4 1 1
0.489000D+00 1.0000000
1 5 5 1 1
4.228000D+00 1.0000000
1 5 5 1 1
0.940000D+00 1.0000000
1 6 6 1 1
2.142000D+00 1.0000000
# MANGANESE (24s,17p,12d,5f,3g,2h,1i) -> [8s,6p,5d,5f,3g,2h,1i]
Mn pc-4
26
1 0 0 20 4
0.29296D+08 0.11201D-05 -0.22673D-06 0.74304D-07 0.35358D-07
0.43247D+07 0.88841D-05 -0.17967D-05 0.58977D-06 0.28059D-06
0.97294D+06 0.47418D-04 -0.96028D-05 0.31449D-05 0.14966D-05
0.27290D+06 0.20292D-03 -0.41030D-04 0.13478D-04 0.64123D-05
0.88258D+05 0.74844D-03 -0.15174D-03 0.49661D-04 0.23635D-04
0.31616D+05 0.24693D-02 -0.50002D-03 0.16443D-03 0.78221D-04
0.12251D+05 0.74511D-02 -0.15188D-02 0.49691D-03 0.23653D-03
0.50466D+04 0.20842D-01 -0.42666D-02 0.14062D-02 0.66902D-03
0.21863D+04 0.53782D-01 -0.11259D-01 0.36904D-02 0.17574D-02
0.98801D+03 0.12627D+00 -0.27281D-01 0.90617D-02 0.43138D-02
0.46298D+03 0.25767D+00 -0.60596D-01 0.20090D-01 0.95842D-02
0.22402D+03 0.42834D+00 -0.11501D+00 0.39353D-01 0.18788D-01
0.11064D+03 0.50000D+00 -0.17746D+00 0.61514D-01 0.29546D-01
0.55489D+02 0.31916D+00 -0.15167D+00 0.58677D-01 0.28306D-01
0.27067D+02 0.66363D-01 0.90609D-01 -0.44386D-01 -0.21645D-01
0.14090D+02 -0.25298D-02 0.48397D+00 -0.24723D+00 -0.12510D+00
0.71596D+01 0.18845D-02 0.50000D+00 -0.39537D+00 -0.21072D+00
0.36218D+01 -0.10368D-02 0.14570D+00 -0.19953D-01 -0.79082D-02
0.18406D+01 0.57910D-03 0.25295D-02 0.49515D+00 0.33178D+00
0.90358D+00 -0.29484D-03 0.13469D-02 0.50000D+00 0.50000D+00
1 0 0 1 1
0.43307D+00 1.0000000
1 0 0 1 1
0.16427D+00 1.0000000
1 0 0 1 1
0.70191D-01 1.0000000
1 0 0 1 1
0.29014D-01 1.0000000
1 1 1 13 2
0.34193D+05 0.18795D-04 -0.56084D-05
0.80795D+04 0.16880D-03 -0.50000D-04
0.26206D+04 0.98996D-03 -0.29586D-03
0.10019D+04 0.45145D-02 -0.13430D-02
0.42862D+03 0.16448D-01 -0.49644D-02
0.19960D+03 0.51432D-01 -0.15563D-01
0.96840D+02 0.13421D+00 -0.42051D-01
0.49215D+02 0.28383D+00 -0.90618D-01
0.25897D+02 0.44632D+00 -0.15523D+00
0.14246D+02 0.50000D+00 -0.16483D+00
0.79461D+01 0.36920D+00 -0.11227D+00
0.44368D+01 0.14522D+00 0.18178D+00
0.22847D+01 0.17353D-01 0.50000D+00
1 1 1 1 1
0.11607D+01 1.0000000
1 1 1 1 1
0.57849D+00 1.0000000
1 1 1 1 1
0.27393D+00 1.0000000
1 1 1 1 1
0.86000D-01 1.0000000
1 2 2 8 1
0.54286D+03 0.19068D-03
0.16513D+03 0.17865D-02
0.63671D+02 0.10080D-01
0.28769D+02 0.34532D-01
0.14285D+02 0.99468D-01
0.69273D+01 0.23425D+00
0.34889D+01 0.39700D+00
0.17486D+01 0.50000D+00
1 2 2 1 1
0.85650D+00 1.0000000
1 2 2 1 1
0.40581D+00 1.0000000
1 2 2 1 1
0.18415D+00 1.0000000
1 2 2 1 1
0.77156D-01 1.0000000
1 3 3 1 1
15.945000D+00 1.0000000
1 3 3 1 1
4.983000D+00 1.0000000
1 3 3 1 1
1.846000D+00 1.0000000
1 3 3 1 1
0.769000D+00 1.0000000
1 3 3 1 1
0.320000D+00 1.0000000
1 4 4 1 1
8.612000D+00 1.0000000
1 4 4 1 1
2.153000D+00 1.0000000
1 4 4 1 1
0.538000D+00 1.0000000
1 5 5 1 1
4.651000D+00 1.0000000
1 5 5 1 1
1.033000D+00 1.0000000
1 6 6 1 1
2.356000D+00 1.0000000
# IRON (24s,17p,12d,5f,3g,2h,1i) -> [8s,6p,5d,5f,3g,2h,1i]
Fe pc-4
26
1 0 0 20 4
0.27834D+08 0.13471D-05 -0.27451D-06 0.88454D-07 0.42628D-07
0.41489D+07 0.10547D-04 -0.21479D-05 0.69298D-06 0.33395D-06
0.93949D+06 0.55893D-04 -0.11394D-04 0.36695D-05 0.17684D-05
0.26465D+06 0.23809D-03 -0.48489D-04 0.15653D-04 0.75434D-05
0.85889D+05 0.87400D-03 -0.17836D-03 0.57413D-04 0.27669D-04
0.30867D+05 0.28722D-02 -0.58601D-03 0.18934D-03 0.91250D-04
0.11995D+05 0.86213D-02 -0.17695D-02 0.56956D-03 0.27450D-03
0.49623D+04 0.23894D-01 -0.49350D-02 0.15981D-02 0.77033D-03
0.21612D+04 0.60948D-01 -0.12877D-01 0.41545D-02 0.20031D-02
0.98243D+03 0.14086D+00 -0.30859D-01 0.10076D-01 0.48610D-02
0.46332D+03 0.28094D+00 -0.67284D-01 0.21989D-01 0.10620D-01
0.22626D+03 0.44915D+00 -0.12395D+00 0.41781D-01 0.20226D-01
0.11312D+03 0.50000D+00 -0.18428D+00 0.63181D-01 0.30720D-01
0.57515D+02 0.30205D+00 -0.14470D+00 0.55552D-01 0.27242D-01
0.28425D+02 0.59430D-01 0.11028D+00 -0.53085D-01 -0.26467D-01
0.15154D+02 -0.24416D-02 0.49026D+00 -0.24782D+00 -0.12691D+00
0.78706D+01 0.16986D-02 0.50000D+00 -0.39371D+00 -0.21298D+00
0.40942D+01 -0.86941D-03 0.15462D+00 -0.20673D-01 -0.78147D-02
0.20404D+01 0.44907D-03 0.58516D-02 0.49063D+00 0.33159D+00
0.10117D+01 -0.22995D-03 0.48679D-03 0.50000D+00 0.50000D+00
1 0 0 1 1
0.49177D+00 1.0000000
1 0 0 1 1
0.17927D+00 1.0000000
1 0 0 1 1
0.76051D-01 1.0000000
1 0 0 1 1
0.31366D-01 1.0000000
1 1 1 13 2
0.39749D+05 0.16351D-04 -0.50656D-05
0.94039D+04 0.14672D-03 -0.45069D-04
0.30505D+04 0.86127D-03 -0.26720D-03
0.11669D+04 0.39303D-02 -0.12123D-02
0.49990D+03 0.14383D-01 -0.45038D-02
0.23187D+03 0.45992D-01 -0.14423D-01
0.11215D+03 0.12188D+00 -0.39552D-01
0.56768D+02 0.26497D+00 -0.87653D-01
0.29733D+02 0.42968D+00 -0.15426D+00
0.16221D+02 0.50000D+00 -0.17339D+00
0.89390D+01 0.37727D+00 -0.11793D+00
0.49333D+01 0.14582D+00 0.18110D+00
0.25496D+01 0.16974D-01 0.50000D+00
1 1 1 1 1
0.12989D+01 1.0000000
1 1 1 1 1
0.64650D+00 1.0000000
1 1 1 1 1
0.30581D+00 1.0000000
1 1 1 1 1
0.96000D-01 1.0000000
1 2 2 8 1
0.48336D+03 0.30921D-03
0.14704D+03 0.28232D-02
0.56377D+02 0.16050D-01
0.24153D+02 0.60879D-01
0.11660D+02 0.14600D+00
0.58563D+01 0.30331D+00
0.29760D+01 0.44472D+00
0.14967D+01 0.50000D+00
1 2 2 1 1
0.73705D+00 1.0000000
1 2 2 1 1
0.35034D+00 1.0000000
1 2 2 1 1
0.15832D+00 1.0000000
1 2 2 1 1
0.65876D-01 1.0000000
1 3 3 1 1
17.540000D+00 1.0000000
1 3 3 1 1
5.481000D+00 1.0000000
1 3 3 1 1
2.030000D+00 1.0000000
1 3 3 1 1
0.846000D+00 1.0000000
1 3 3 1 1
0.352000D+00 1.0000000
1 4 4 1 1
9.474000D+00 1.0000000
1 4 4 1 1
2.368000D+00 1.0000000
1 4 4 1 1
0.592000D+00 1.0000000
1 5 5 1 1
5.116000D+00 1.0000000
1 5 5 1 1
1.137000D+00 1.0000000
1 6 6 1 1
2.592000D+00 1.0000000
# COBALT (24s,17p,12d,5f,3g,2h,1i) -> [8s,6p,5d,5f,3g,2h,1i]
Co pc-4
26
1 0 0 20 4
0.28347D+08 0.14461D-05 -0.29222D-06 0.94601D-07 0.46271D-07
0.42598D+07 0.11173D-04 -0.22567D-05 0.73134D-06 0.35776D-06
0.97279D+06 0.58604D-04 -0.11847D-04 0.38334D-05 0.18749D-05
0.27629D+06 0.24644D-03 -0.49774D-04 0.16139D-04 0.78956D-05
0.90472D+05 0.89542D-03 -0.18120D-03 0.58610D-04 0.28664D-04
0.32746D+05 0.29147D-02 -0.58980D-03 0.19140D-03 0.93646D-04
0.12822D+05 0.86658D-02 -0.17639D-02 0.57053D-03 0.27902D-03
0.53364D+04 0.23880D-01 -0.48919D-02 0.15910D-02 0.77862D-03
0.23340D+04 0.60721D-01 -0.12721D-01 0.41253D-02 0.20182D-02
0.10639D+04 0.14011D+00 -0.30444D-01 0.99825D-02 0.48902D-02
0.50280D+03 0.27937D+00 -0.66312D-01 0.21790D-01 0.10677D-01
0.24597D+03 0.44731D+00 -0.12234D+00 0.41405D-01 0.20360D-01
0.12324D+03 0.50000D+00 -0.18209D+00 0.62843D-01 0.30981D-01
0.62860D+02 0.30558D+00 -0.14545D+00 0.55910D-01 0.27903D-01
0.31330D+02 0.62203D-01 0.10082D+00 -0.48811D-01 -0.24878D-01
0.16780D+02 -0.20089D-02 0.47665D+00 -0.24202D+00 -0.12537D+00
0.87527D+01 0.16003D-02 0.50000D+00 -0.39146D+00 -0.21508D+00
0.45746D+01 -0.80588D-03 0.16125D+00 -0.32728D-01 -0.14080D-01
0.22765D+01 0.40787D-03 0.70845D-02 0.47585D+00 0.32220D+00
0.11308D+01 -0.20591D-03 0.33222D-03 0.50000D+00 0.50000D+00
1 0 0 1 1
0.55017D+00 1.0000000
1 0 0 1 1
0.19325D+00 1.0000000
1 0 0 1 1
0.81240D-01 1.0000000
1 0 0 1 1
0.33338D-01 1.0000000
1 1 1 13 2
0.44520D+05 0.15245D-04 -0.48232D-05
0.10535D+05 0.13646D-03 -0.42824D-04
0.34301D+04 0.79370D-03 -0.25147D-03
0.13190D+04 0.35928D-02 -0.11321D-02
0.56707D+03 0.13173D-01 -0.42113D-02
0.26247D+03 0.42755D-01 -0.13695D-01
0.12667D+03 0.11462D+00 -0.37937D-01
0.63960D+02 0.25334D+00 -0.85625D-01
0.33414D+02 0.41967D+00 -0.15332D+00
0.18126D+02 0.50000D+00 -0.17880D+00
0.99170D+01 0.38142D+00 -0.12055D+00
0.54335D+01 0.14552D+00 0.18232D+00
0.28116D+01 0.16428D-01 0.50000D+00
1 1 1 1 1
0.14337D+01 1.0000000
1 1 1 1 1
0.71280D+00 1.0000000
1 1 1 1 1
0.33660D+00 1.0000000
1 1 1 1 1
0.10500D+00 1.0000000
1 2 2 8 1
0.54863D+03 0.29407D-03
0.16662D+03 0.27106D-02
0.63969D+02 0.15474D-01
0.27673D+02 0.57845D-01
0.13523D+02 0.14071D+00
0.68056D+01 0.29672D+00
0.34715D+01 0.44056D+00
0.17526D+01 0.50000D+00
1 2 2 1 1
0.86504D+00 1.0000000
1 2 2 1 1
0.41198D+00 1.0000000
1 2 2 1 1
0.18676D+00 1.0000000
1 2 2 1 1
0.78207D-01 1.0000000
1 3 3 1 1
19.294000D+00 1.0000000
1 3 3 1 1
6.029000D+00 1.0000000
1 3 3 1 1
2.233000D+00 1.0000000
1 3 3 1 1
0.930000D+00 1.0000000
1 3 3 1 1
0.388000D+00 1.0000000
1 4 4 1 1
10.421000D+00 1.0000000
1 4 4 1 1
2.605000D+00 1.0000000
1 4 4 1 1
0.651000D+00 1.0000000
1 5 5 1 1
5.627000D+00 1.0000000
1 5 5 1 1
1.251000D+00 1.0000000
1 6 6 1 1
2.851000D+00 1.0000000
# NICKEL (24s,17p,12d,5f,3g,2h,1i) -> [8s,6p,5d,5f,3g,2h,1i]
Ni pc-4
26
1 0 0 20 4
0.34553D+08 0.12221D-05 -0.23917D-06 0.78357D-07 0.39839D-07
0.51695D+07 0.95153D-05 -0.18609D-05 0.61040D-06 0.31043D-06
0.11755D+07 0.50119D-04 -0.98119D-05 0.32129D-05 0.16333D-05
0.33242D+06 0.21259D-03 -0.41575D-04 0.13644D-04 0.69402D-05
0.10820D+06 0.77744D-03 -0.15236D-03 0.49868D-04 0.25348D-04
0.39016D+05 0.25435D-02 -0.49822D-03 0.16365D-03 0.83254D-04
0.15203D+05 0.76254D-02 -0.15025D-02 0.49171D-03 0.24992D-03
0.62961D+04 0.21178D-01 -0.41951D-02 0.13809D-02 0.70274D-03
0.27417D+04 0.54309D-01 -0.10990D-01 0.36050D-02 0.18326D-02
0.12459D+04 0.12657D+00 -0.26473D-01 0.87820D-02 0.44739D-02
0.58794D+03 0.25648D+00 -0.58265D-01 0.19347D-01 0.98475D-02
0.28703D+03 0.42447D+00 -0.11011D+00 0.37634D-01 0.19246D-01
0.14344D+03 0.50000D+00 -0.16965D+00 0.59001D-01 0.30186D-01
0.73026D+02 0.33252D+00 -0.15271D+00 0.58706D-01 0.30493D-01
0.36841D+02 0.78979D-01 0.57890D-01 -0.29415D-01 -0.15789D-01
0.19411D+02 -0.28848D-03 0.43562D+00 -0.22016D+00 -0.11780D+00
0.10033D+02 0.14433D-02 0.50000D+00 -0.38141D+00 -0.21733D+00
0.52208D+01 -0.76733D-03 0.17531D+00 -0.72314D-01 -0.37809D-01
0.26330D+01 0.39882D-03 0.92885D-02 0.42755D+00 0.29282D+00
0.13083D+01 -0.19520D-03 0.38137D-03 0.50000D+00 0.50000D+00
1 0 0 1 1
0.63314D+00 1.0000000
1 0 0 1 1
0.20854D+00 1.0000000
1 0 0 1 1
0.87199D-01 1.0000000
1 0 0 1 1
0.35563D-01 1.0000000
1 1 1 13 2
0.50205D+05 0.13977D-04 -0.44897D-05
0.11910D+05 0.12456D-03 -0.39717D-04
0.38814D+04 0.72487D-03 -0.23317D-03
0.14924D+04 0.32887D-02 -0.10528D-02
0.64042D+03 0.12197D-01 -0.39577D-02
0.29478D+03 0.40185D-01 -0.13076D-01
0.14187D+03 0.10882D+00 -0.36527D-01
0.71408D+02 0.24452D+00 -0.83983D-01
0.37156D+02 0.41326D+00 -0.15287D+00
0.20039D+02 0.50000D+00 -0.18293D+00
0.10909D+02 0.38290D+00 -0.12184D+00
0.59548D+01 0.14474D+00 0.18366D+00
0.30813D+01 0.16082D-01 0.50000D+00
1 1 1 1 1
0.15713D+01 1.0000000
1 1 1 1 1
0.78141D+00 1.0000000
1 1 1 1 1
0.36927D+00 1.0000000
1 1 1 1 1
0.11500D+00 1.0000000
1 2 2 8 1
0.60824D+03 0.28728D-03
0.18494D+03 0.26651D-02
0.71025D+02 0.15269D-01
0.30843D+02 0.57191D-01
0.15068D+02 0.14173D+00
0.75680D+01 0.29888D+00
0.38562D+01 0.44256D+00
0.19435D+01 0.50000D+00
1 2 2 1 1
0.95672D+00 1.0000000
1 2 2 1 1
0.45483D+00 1.0000000
1 2 2 1 1
0.20623D+00 1.0000000
1 2 2 1 1
0.86270D-01 1.0000000
1 3 3 1 1
21.223000D+00 1.0000000
1 3 3 1 1
6.632000D+00 1.0000000
1 3 3 1 1
2.456000D+00 1.0000000
1 3 3 1 1
1.023000D+00 1.0000000
1 3 3 1 1
0.426000D+00 1.0000000
1 4 4 1 1
11.463000D+00 1.0000000
1 4 4 1 1
2.866000D+00 1.0000000
1 4 4 1 1
0.716000D+00 1.0000000
1 5 5 1 1
6.190000D+00 1.0000000
1 5 5 1 1
1.376000D+00 1.0000000
1 6 6 1 1
3.136000D+00 1.0000000
# COPPER (24s,17p,12d,5f,3g,2h,1i) -> [8s,6p,5d,5f,3g,2h,1i]
Cu pc-4
26
1 0 0 20 4
0.38689D+08 0.11555D-05 -0.22311D-06 0.73527D-07 0.37957D-07
0.57781D+07 0.90164D-05 -0.17398D-05 0.57402D-06 0.29644D-06
0.13122D+07 0.47570D-04 -0.91889D-05 0.30267D-05 0.15622D-05
0.37108D+06 0.20137D-03 -0.38854D-04 0.12826D-04 0.66250D-05
0.12096D+06 0.73540D-03 -0.14220D-03 0.46819D-04 0.24160D-04
0.43601D+05 0.24124D-02 -0.46620D-03 0.15402D-03 0.79574D-04
0.16968D+05 0.72439D-02 -0.14080D-02 0.46355D-03 0.23917D-03
0.70254D+04 0.20108D-01 -0.39279D-02 0.13004D-02 0.67211D-03
0.30620D+04 0.51552D-01 -0.10282D-01 0.33925D-02 0.17505D-02
0.13932D+04 0.12041D+00 -0.24785D-01 0.82671D-02 0.42779D-02
0.65815D+03 0.24574D+00 -0.54775D-01 0.18290D-01 0.94479D-02
0.32125D+03 0.41348D+00 -0.10481D+00 0.35984D-01 0.18694D-01
0.16039D+03 0.50000D+00 -0.16427D+00 0.57411D-01 0.29791D-01
0.81622D+02 0.34668D+00 -0.15590D+00 0.59889D-01 0.31622D-01
0.41410D+02 0.88998D-01 0.38967D-01 -0.20835D-01 -0.11569D-01
0.21686D+02 0.90175D-03 0.41423D+00 -0.20927D+00 -0.11325D+00
0.11194D+02 0.13414D-02 0.50000D+00 -0.37684D+00 -0.21784D+00
0.58276D+01 -0.72778D-03 0.18452D+00 -0.90454D-01 -0.48691D-01
0.29408D+01 0.37819D-03 0.11076D-01 0.40657D+00 0.27826D+00
0.14577D+01 -0.18233D-03 0.27125D-03 0.50000D+00 0.50000D+00
1 0 0 1 1
0.70128D+00 1.0000000
1 0 0 1 1
0.22228D+00 1.0000000
1 0 0 1 1
0.92219D-01 1.0000000
1 0 0 1 1
0.37389D-01 1.0000000
1 1 1 13 2
0.55020D+05 0.13553D-04 -0.44242D-05
0.13075D+05 0.12033D-03 -0.39004D-04
0.42697D+04 0.69782D-03 -0.22811D-03
0.16451D+04 0.31558D-02 -0.10269D-02
0.70737D+03 0.11699D-01 -0.38573D-02
0.32573D+03 0.38680D-01 -0.12793D-01
0.15700D+03 0.10503D+00 -0.35804D-01
0.79152D+02 0.23747D+00 -0.82897D-01
0.41275D+02 0.40585D+00 -0.15224D+00
0.22281D+02 0.50000D+00 -0.18693D+00
0.12123D+02 0.39163D+00 -0.12817D+00
0.66010D+01 0.15104D+00 0.17711D+00
0.34222D+01 0.17163D-01 0.50000D+00
1 1 1 1 1
0.17444D+01 1.0000000
1 1 1 1 1
0.86536D+00 1.0000000
1 1 1 1 1
0.40726D+00 1.0000000
1 1 1 1 1
0.12700D+00 1.0000000
1 2 2 8 1
0.67617D+03 0.27654D-03
0.20559D+03 0.25770D-02
0.79069D+02 0.14812D-01
0.34502D+02 0.55414D-01
0.16896D+02 0.13985D+00
0.84740D+01 0.29690D+00
0.43134D+01 0.44194D+00
0.21694D+01 0.50000D+00
1 2 2 1 1
0.10641D+01 1.0000000
1 2 2 1 1
0.50322D+00 1.0000000
1 2 2 1 1
0.22658D+00 1.0000000
1 2 2 1 1
0.93766D-01 1.0000000
1 3 3 1 1
23.346000D+00 1.0000000
1 3 3 1 1
7.295000D+00 1.0000000
1 3 3 1 1
2.702000D+00 1.0000000
1 3 3 1 1
1.126000D+00 1.0000000
1 3 3 1 1
0.469000D+00 1.0000000
1 4 4 1 1
12.609000D+00 1.0000000
1 4 4 1 1
3.152000D+00 1.0000000
1 4 4 1 1
0.788000D+00 1.0000000
1 5 5 1 1
6.809000D+00 1.0000000
1 5 5 1 1
1.513000D+00 1.0000000
1 6 6 1 1
3.450000D+00 1.0000000
# ZINC (24s,17p,12d,5f,3g,2h,1i) -> [8s,6p,5d,5f,3g,2h,1i]
Zn pc-4
26
1 0 0 20 4
0.42044D+08 0.11331D-05 -0.21652D-06 0.72023D-07 0.37421D-07
0.62918D+07 0.88177D-05 -0.16839D-05 0.56073D-06 0.29147D-06
0.14313D+07 0.46412D-04 -0.88722D-05 0.29499D-05 0.15324D-05
0.40529D+06 0.19628D-03 -0.37481D-04 0.12487D-04 0.64923D-05
0.13220D+06 0.71607D-03 -0.13702D-03 0.45539D-04 0.23651D-04
0.47723D+05 0.23418D-02 -0.44788D-03 0.14933D-03 0.77661D-04
0.18614D+05 0.70106D-02 -0.13483D-02 0.44809D-03 0.23267D-03
0.77227D+04 0.19431D-01 -0.37555D-02 0.12547D-02 0.65281D-03
0.33705D+04 0.49825D-01 -0.98262D-02 0.32728D-02 0.16995D-02
0.15350D+04 0.11658D+00 -0.23712D-01 0.79802D-02 0.41569D-02
0.72564D+03 0.23911D+00 -0.52542D-01 0.17709D-01 0.92046D-02
0.35424D+03 0.40640D+00 -0.10132D+00 0.35076D-01 0.18343D-01
0.17693D+03 0.50000D+00 -0.16041D+00 0.56569D-01 0.29529D-01
0.90102D+02 0.35750D+00 -0.15806D+00 0.60993D-01 0.32419D-01
0.45913D+02 0.97276D-01 0.26387D-01 -0.15179D-01 -0.86485D-02
0.23891D+02 0.20133D-02 0.40060D+00 -0.20375D+00 -0.11075D+00
0.12314D+02 0.12153D-02 0.50000D+00 -0.37647D+00 -0.21875D+00
0.64077D+01 -0.66950D-03 0.18991D+00 -0.99104D-01 -0.53916D-01
0.32156D+01 0.34712D-03 0.12079D-01 0.40035D+00 0.27361D+00
0.15869D+01 -0.16719D-03 0.14819D-03 0.50000D+00 0.50000D+00
1 0 0 1 1
0.75979D+00 1.0000000
1 0 0 1 1
0.23625D+00 1.0000000
1 0 0 1 1
0.97241D-01 1.0000000
1 0 0 1 1
0.39151D-01 1.0000000
1 1 1 13 2
0.61415D+05 0.12641D-04 -0.41784D-05
0.14549D+05 0.11303D-03 -0.37133D-04
0.47319D+04 0.66103D-03 -0.21879D-03
0.18169D+04 0.30080D-02 -0.99202D-03
0.77921D+03 0.11225D-01 -0.37469D-02
0.35804D+03 0.37277D-01 -0.12494D-01
0.17261D+03 0.10159D+00 -0.35048D-01
0.87009D+02 0.23175D+00 -0.82003D-01
0.45312D+02 0.40162D+00 -0.15230D+00
0.24393D+02 0.50000D+00 -0.19028D+00
0.13250D+02 0.39362D+00 -0.13022D+00
0.72083D+01 0.15214D+00 0.17604D+00
0.37407D+01 0.17417D-01 0.50000D+00
1 1 1 1 1
0.19064D+01 1.0000000
1 1 1 1 1
0.94447D+00 1.0000000
1 1 1 1 1
0.44333D+00 1.0000000
1 1 1 1 1
0.13900D+00 1.0000000
1 2 2 8 1
0.75456D+03 0.26232D-03
0.22928D+03 0.24682D-02
0.88193D+02 0.14243D-01
0.38661D+02 0.53362D-01
0.18949D+02 0.13761D+00
0.94920D+01 0.29412D+00
0.48340D+01 0.44071D+00
0.24331D+01 0.50000D+00
1 2 2 1 1
0.11942D+01 1.0000000
1 2 2 1 1
0.56476D+00 1.0000000
1 2 2 1 1
0.25398D+00 1.0000000
1 2 2 1 1
0.10470D+00 1.0000000
1 3 3 1 1
25.680000D+00 1.0000000
1 3 3 1 1
8.025000D+00 1.0000000
1 3 3 1 1
2.972000D+00 1.0000000
1 3 3 1 1
1.238000D+00 1.0000000
1 3 3 1 1
0.516000D+00 1.0000000
1 4 4 1 1
13.870000D+00 1.0000000
1 4 4 1 1
3.468000D+00 1.0000000
1 4 4 1 1
0.867000D+00 1.0000000
1 5 5 1 1
7.490000D+00 1.0000000
1 5 5 1 1
1.664000D+00 1.0000000
1 6 6 1 1
3.795000D+00 1.0000000
#
# aug-pc-0 EMSL Basis Set Exchange Library 6/6/08 12:16 AM
# Elements References
# -------- ----------
# H C N O F: Frank Jensen, Polarization consistent basis sets: Principles, J. Chem. Phys. 115, 9113 (2001).
# H C N O F: Frank Jensen, Polarization consistent basis sets. II. Estimating the Kohn-Sham basis set limit, J. Chem. Phys. 116, 7372 (2002).
# Si P S Cl: Frank Jensen, Trygve Helgaker, Polarization consistent basis sets. V. The elements Si-Cl, J. Chem. Phys. 121, 3463 (2004).
# He Li Be B Ne Na Mg Al Ar: Frank Jensen, Polarization consistent basis sets. VI. The elements He, Li, Be, B, Ne, Na, Mg, Al, Ar, J. Phys. Chem. A 000, 000 (2007).
# H C N O F: Frank Jensen, Polarization consistent basis sets. III. The importance of diffuse functions, J. Chem. Phys. 117, 9234 (2002).
#
# HYDROGEN
H aug-pc-0
3
1 0 0 2 1
4.34480000 0.07929900
0.66049000 0.42422000
1 0 0 1 1
0.13669000 1.00000000
1 0 0 1 1
0.02717400 1.00000000
# HELIUM
He aug-pc-0
3
1 0 0 2 1
13.21000000 0.04350600
1.94340000 0.21166000
1 0 0 1 1
0.35443000 1.00000000
1 0 0 1 1
0.06237000 1.00000000
# LITHIUM
Li aug-pc-0
5
1 0 0 4 2
97.58500000 0.02235800 0.00000000
14.75500000 0.14499000 0.00518750
3.22330000 0.34594000 0.16698000
0.78789000 0.00000000 0.72566000
1 0 0 1 1
0.05100900 1.00000000
1 0 0 1 1
0.01229000 1.00000000
1 1 1 1 1
0.33000000 1.00000000
1 1 1 1 1
0.03687000 1.00000000
# BERYLLIUM
Be aug-pc-0
5
1 0 0 4 2
187.54000000 0.01037300 0.00000000
28.34500000 0.07200700 -0.00205070
6.26140000 0.13085000 0.11312000
1.58370000 0.00000000 0.30800000
1 0 0 1 1
0.10858000 1.00000000
1 0 0 1 1
0.02585000 1.00000000
1 1 1 1 1
0.43000000 1.00000000
1 1 1 1 1
0.07755000 1.00000000
# BORON
B aug-pc-0
6
1 0 0 4 2
303.73000000 0.02012100 0.00000000
45.89400000 0.14410000 -0.00738180
10.20500000 0.21961000 0.26153000
2.63480000 0.00000000 0.59363000
1 0 0 1 1
0.19380000 1.00000000
1 0 0 1 1
0.04560000 1.00000000
1 1 1 2 1
2.79040000 0.10986000
0.54195000 0.46846000
1 1 1 1 1
0.11876000 1.00000000
1 1 1 1 1
0.02494000 1.00000000
# CARBON
C aug-pc-0
6
1 0 0 4 2
446.51000000 0.01978800 0.00000000
67.46200000 0.14534000 -0.00999100
15.06700000 0.18529000 0.28519000
3.93880000 0.00000000 0.56687000
1 0 0 1 1
0.29991000 1.00000000
1 0 0 1 1
0.06974800 1.00000000
1 1 1 2 1
4.36770000 0.11671000
0.86982000 0.47558000
1 1 1 1 1
0.18893000 1.00000000
1 1 1 1 1
0.03936100 1.00000000
# NITROGEN
N aug-pc-0
6
1 0 0 4 2
615.85000000 0.01958800 0.00000000
93.04400000 0.14695000 -0.01205900
20.84800000 0.15560000 0.30199000
5.49590000 0.00000000 0.54090000
1 0 0 1 1
0.42624000 1.00000000
1 0 0 1 1
0.09798600 1.00000000
1 1 1 2 1
6.26800000 0.12134000
1.26900000 0.48013000
1 1 1 1 1
0.27390000 1.00000000
1 1 1 1 1
0.05670900 1.00000000
# OXYGEN
O aug-pc-0
6
1 0 0 4 2
812.12000000 0.01945000 0.00000000
122.69000000 0.14774000 -0.01318900
27.56100000 0.13593000 0.31510000
7.31730000 0.00000000 0.52964000
1 0 0 1 1
0.57924000 1.00000000
1 0 0 1 1
0.13165000 1.00000000
1 1 1 2 1
8.21780000 0.12902000
1.67540000 0.48706000
1 1 1 1 1
0.35067000 1.00000000
1 1 1 1 1
0.07041600 1.00000000
# FLUORINE
F aug-pc-0
6
1 0 0 4 2
1035.10000000 0.01935100 0.00000000
156.38000000 0.14884000 -0.01433700
35.19600000 0.11735000 0.32551000
9.39210000 0.00000000 0.51681000
1 0 0 1 1
0.75342000 1.00000000
1 0 0 1 1
0.16931000 1.00000000
1 1 1 2 1
10.59900000 0.13273000
2.17330000 0.48938000
1 1 1 1 1
0.44871000 1.00000000
1 1 1 1 1
0.08902900 1.00000000
# NEON
Ne aug-pc-0
6
1 0 0 4 2
1284.50000000 0.09641900 0.00000000
194.05000000 0.75019000 -0.00767080
43.74600000 0.49765000 0.16693000
11.72000000 0.00000000 0.25151000
1 0 0 1 1
0.94746000 1.00000000
1 0 0 1 1
0.21050000 1.00000000
1 1 1 2 1
13.34800000 0.06746700
2.75090000 0.24531000
1 1 1 1 1
0.56434000 1.00000000
1 1 1 1 1
0.11120000 1.00000000
# SODIUM
Na aug-pc-0
6
1 0 0 7 3
4553.50000000 0.00515830 0.00000000 0.00000000
685.09000000 0.03860000 -0.00031854 0.00000000
155.73000000 0.17385000 -0.00226480 -0.00007913
43.37100000 0.45646000 -0.03392300 -0.00069906
13.33900000 0.46291000 -0.07630900 -0.00320830
2.31060000 0.00000000 0.33727000 0.03005600
0.70669000 0.00000000 0.00000000 0.11224000
1 0 0 1 1
0.04594200 1.00000000
1 0 0 1 1
0.01141000 1.00000000
1 1 1 4 1
37.79300000 0.04649500
8.41340000 0.24311000
2.32100000 0.51738000
0.60658000 0.42598000
1 1 1 1 1
0.09500000 1.00000000
1 1 1 1 1
0.03167000 1.00000000
# MAGNESIUM
Mg aug-pc-0
6
1 0 0 7 3
5520.80000000 0.00252540 0.00000000 0.00000000
830.56000000 0.01893200 -0.00015190 0.00000000
188.81000000 0.08556500 -0.00087484 -0.00116040
52.63800000 0.22776000 -0.01460700 -0.00988450
16.23300000 0.23565000 -0.03034900 -0.04341600
2.92750000 0.00000000 0.10360000 0.31196000
0.94786000 0.00000000 0.00000000 0.72645000
1 0 0 1 1
0.07636100 1.00000000
1 0 0 1 1
0.01989000 1.00000000
1 1 1 4 1
49.45300000 0.02173900
11.11600000 0.11690000
3.12730000 0.25993000
0.85940000 0.21108000
1 1 1 1 1
0.16000000 1.00000000
1 1 1 1 1
0.05333000 1.00000000
# ALUMINUM
Al aug-pc-0
6
1 0 0 7 3
6587.10000000 0.00495700 0.00000000 0.00000000
990.92000000 0.03722300 -0.00029525 0.00000000
225.29000000 0.16875000 -0.00156740 -0.00034383
62.86600000 0.45505000 -0.02743400 -0.00293810
19.43200000 0.48010000 -0.05560000 -0.01304700
3.62070000 0.00000000 0.15188000 0.08567900
1.22880000 0.00000000 0.00000000 0.18025000
1 0 0 1 1
0.12068000 1.00000000
1 0 0 1 1
0.02898000 1.00000000
1 1 1 5 2
72.36500000 0.03295300 0.00000000
16.54300000 0.18989000 -0.00030607
4.82390000 0.47489000 -0.00812540
1.43360000 0.48033000 0.00582160
0.27689000 0.00000000 0.37831000
1 1 1 1 1
0.06985600 1.00000000
1 1 1 1 1
0.01678000 1.00000000
# SILICON
Si aug-pc-0
6
1 0 0 7 3
7743.00000000 0.00488250 0.00000000 0.00000000
1164.70000000 0.03674100 -0.00029111 0.00000000
264.82000000 0.16695000 -0.00141220 -0.00044437
73.96800000 0.45657000 -0.02604600 -0.00380670
22.91200000 0.49043000 -0.05093300 -0.01707800
4.37410000 0.00000000 0.10810000 0.10569000
1.53910000 0.00000000 0.00000000 0.20429000
1 0 0 1 1
0.16775000 1.00000000
1 0 0 1 1
0.04273000 1.00000000
1 1 1 5 2
96.08000000 0.02803500 0.00000000
22.15000000 0.16819000 -0.00072797
6.56300000 0.45197000 -0.00866440
2.02500000 0.50132000 -0.00353440
0.47780000 0.00000000 0.31085000
1 1 1 1 1
0.12824000 1.00000000
1 1 1 1 1
0.03266600 1.00000000
# PHOSPHOROUS
P aug-pc-0
6
1 0 0 7 3
8990.80000000 0.00482060 0.00000000 0.00000000
1352.40000000 0.03639200 0.00289000 0.00000000
307.50000000 0.16563000 0.01263800 -0.00054512
85.94100000 0.46217000 0.24790000 -0.00468380
26.67100000 0.50582000 0.46165000 -0.02116000
5.18810000 0.00000000 -0.70180000 0.12534000
1.87780000 0.00000000 0.00000000 0.22427000
1 0 0 1 1
0.22010000 1.00000000
1 0 0 1 1
0.05606900 1.00000000
1 1 1 5 2
111.64000000 0.02866300 0.00000000
25.78400000 0.17265000 -0.00068545
7.67250000 0.46181000 -0.01129600
2.39960000 0.49174000 0.00329620
0.54943000 0.00000000 0.41613000
1 1 1 1 1
0.14748000 1.00000000
1 1 1 1 1
0.03756900 1.00000000
# SULFUR
S aug-pc-0
6
1 0 0 7 3
10330.00000000 0.00476850 0.00000000 0.00000000
1553.70000000 0.03620900 0.00289030 0.00000000
353.30000000 0.16491000 0.01157500 -0.00062501
98.80500000 0.47548000 0.23993000 -0.00538810
30.71600000 0.53319000 0.42830000 -0.02452100
6.06330000 0.00000000 -0.42063000 0.14132000
2.24750000 0.00000000 0.00000000 0.23948000
1 0 0 1 1
0.27853000 1.00000000
1 0 0 1 1
0.07074900 1.00000000
1 1 1 5 2
129.76000000 0.02870600 0.00000000
30.02500000 0.17420000 -0.00011785
8.97330000 0.46709000 -0.01448300
2.84400000 0.48571000 0.01593900
0.63361000 0.00000000 0.48257000
1 1 1 1 1
0.16955000 1.00000000
1 1 1 1 1
0.04306700 1.00000000
# CHLORINE
Cl aug-pc-0
6
1 0 0 7 3
11759.00000000 0.00472480 0.00000000 0.00000000
1768.60000000 0.03654600 0.00290530 0.00000000
402.19000000 0.16597000 0.01066400 -0.00069197
112.54000000 0.52530000 0.23406000 -0.00597600
35.03900000 0.61955000 0.39915000 -0.02739400
6.99560000 0.00000000 -0.17937000 0.15516000
2.64550000 0.00000000 0.00000000 0.25028000
1 0 0 1 1
0.34157000 1.00000000
1 0 0 1 1
0.08657700 1.00000000
1 1 1 5 2
150.66000000 0.02829900 0.00000000
34.93300000 0.17336000 0.00013598
10.49200000 0.46812000 -0.01661100
3.37260000 0.48321000 0.02235100
0.75989000 0.00000000 0.51192000
1 1 1 1 1
0.20289000 1.00000000
1 1 1 1 1
0.05142700 1.00000000
# ARGON
Ar aug-pc-0
6
1 0 0 7 3
13277.00000000 0.02344000 0.00000000 0.00000000
1996.90000000 0.15225000 0.00146890 0.00000000
454.12000000 0.72536000 0.00492820 -0.00037469
127.14000000 0.33180000 0.11458000 -0.00324620
39.63700000 -0.63751000 0.18548000 -0.01496800
7.98170000 0.00000000 0.02189400 0.08393600
3.07060000 0.00000000 0.00000000 0.12891000
1 0 0 1 1
0.40908000 1.00000000
1 0 0 1 1
0.10390000 1.00000000
1 1 1 5 2
173.23000000 0.01395500 0.00000000
40.23900000 0.08622600 0.00013131
12.13900000 0.23423000 -0.00914820
3.95270000 0.24062000 0.01328000
0.90626000 0.00000000 0.26503000
1 1 1 1 1
0.24252000 1.00000000
1 1 1 1 1
0.06160000 1.00000000
# aug-pc-1 EMSL Basis Set Exchange Library 6/6/08 12:17 AM
# Elements References
# -------- ----------
# H C N O F: Frank Jensen, Polarization consistent basis sets: Principles, J. Chem. Phys. 115, 9113 (2001).
# H C N O F: Frank Jensen, Polarization consistent basis sets. II. Estimating the Kohn-Sham basis set limit, J. Chem. Phys. 116, 7372 (2002).
# Si P S Cl: Frank Jensen, Trygve Helgaker, Polarization consistent basis sets. V. The elements Si-Cl, J. Chem. Phys. 121, 3463 (2004).
# He Li Be B Ne Na Mg Al Ar: Frank Jensen, Polarization consistent basis sets. VI. The elements He, Li, Be, B, Ne, Na, Mg, Al, Ar, J. Phys. Chem. A 000, 000 (2007).
# H C N O F: Frank Jensen, Polarization consistent basis sets. III. The importance of diffuse functions, J. Chem. Phys. 117, 9234 (2002).
#
# HYDROGEN
H aug-pc-1
5
1 0 0 3 1
12.25200000 0.02282200
1.86870000 0.15564000
0.41821000 0.48898000
1 0 0 1 1
0.10610000 1.00000000
1 0 0 1 1
0.02562800 1.00000000
1 1 1 1 1
1.00000000 1.00000000
1 1 1 1 1
0.07688400 1.00000000
# HELIUM
He aug-pc-1
5
1 0 0 3 1
36.86500000 0.01306200
5.58020000 0.08349100
1.19170000 0.23874000
1 0 0 1 1
0.26892000 1.00000000
1 0 0 1 1
0.05807000 1.00000000
1 1 1 1 1
1.45000000 1.00000000
1 1 1 1 1
0.17420000 1.00000000
# LITHIUM
Li aug-pc-1
6
1 0 0 6 2
266.43000000 0.00652680 0.00000000
40.16000000 0.04806500 0.00001102
9.10820000 0.20095000 -0.00268490
2.45430000 0.47007000 -0.01871100
0.69626000 0.43130000 -0.08894800
0.08372600 0.00000000 0.51836000
1 0 0 1 1
0.03082700 1.00000000
1 0 0 1 1
0.01057000 1.00000000
1 1 1 2 1
1.62000000 0.04165510
0.32000000 0.11044500
1 1 1 1 1
0.09000000 1.00000000
1 1 1 1 1
0.03171000 1.00000000
# BERYLLIUM
Be aug-pc-1
6
1 0 0 6 2
514.90000000 0.00300310 0.00000000
77.55800000 0.02224300 -0.00009600
17.60900000 0.09543400 -0.00121790
4.80800000 0.23228000 -0.01369900
1.40850000 0.22104000 -0.04215900
0.19069000 0.00000000 0.26185000
1 0 0 1 1
0.06112500 1.00000000
1 0 0 1 1
0.01841000 1.00000000
1 1 1 2 1
3.42000000 0.04935190
0.68000000 0.18982100
1 1 1 1 1
0.19000000 1.00000000
1 1 1 1 1
0.05523000 1.00000000
# BORON
B aug-pc-1
8
1 0 0 6 2
843.98000000 0.00573610 0.00000000
127.08000000 0.04262500 -0.00023303
28.86200000 0.18576000 -0.00254790
7.92970000 0.46258000 -0.03092800
2.36370000 0.44646000 -0.08695600
0.34670000 0.00000000 0.53062000
1 0 0 1 1
0.10595000 1.00000000
1 0 0 1 1
0.03052000 1.00000000
1 1 1 3 1
5.81280000 0.04308400
1.20020000 0.22295000
0.32686000 0.50977000
1 1 1 1 1
0.08626400 1.00000000
1 1 1 1 1
0.02163000 1.00000000
1 2 2 1 1
0.70000000 1.00000000
1 2 2 1 1
0.06488000 1.00000000
# CARBON
C aug-pc-1
8
1 0 0 6 2
1252.60000000 0.00557360 0.00000000
188.57000000 0.04149600 -0.00027440
42.83900000 0.18263000 -0.00255830
11.81800000 0.46129000 -0.03337500
3.55670000 0.44931000 -0.08730500
0.54258000 0.00000000 0.53415000
1 0 0 1 1
0.16058000 1.00000000
1 0 0 1 1
0.04485600 1.00000000
1 1 1 3 1
9.14260000 0.04449900
1.92980000 0.23108000
0.52522000 0.51227000
1 1 1 1 1
0.13608000 1.00000000
1 1 1 1 1
0.03351800 1.00000000
1 2 2 1 1
0.80000000 1.00000000
1 2 2 1 1
0.10055000 1.00000000
# NITROGEN
N aug-pc-1
8
1 0 0 6 2
1742.20000000 0.00546030 0.00000000
262.21000000 0.04070600 -0.00030104
59.58500000 0.18038000 -0.00255110
16.48900000 0.46009000 -0.03490000
4.99450000 0.45173000 -0.08742900
0.78673000 0.00000000 0.52660000
1 0 0 1 1
0.22837000 1.00000000
1 0 0 1 1
0.06273900 1.00000000
1 1 1 3 1
13.13200000 0.04551500
2.81080000 0.23740000
0.76351000 0.51392000
1 1 1 1 1
0.19560000 1.00000000
1 1 1 1 1
0.04770700 1.00000000
1 2 2 1 1
0.90000000 1.00000000
1 2 2 1 1
0.14312000 1.00000000
# OXYGEN
O aug-pc-1
8
1 0 0 6 2
2306.70000000 0.00539400 0.00000000
347.15000000 0.04024800 -0.00031692
78.89000000 0.17921000 -0.00259440
21.87600000 0.45978000 -0.03624100
6.66460000 0.45234000 -0.08779000
1.06690000 0.00000000 0.53320000
1 0 0 1 1
0.30700000 1.00000000
1 0 0 1 1
0.08342500 1.00000000
1 1 1 3 1
17.02200000 0.04891900
3.68380000 0.24962000
0.99234000 0.51347000
1 1 1 1 1
0.24487000 1.00000000
1 1 1 1 1
0.05761600 1.00000000
1 2 2 1 1
1.00000000 1.00000000
1 2 2 1 1
0.17285000 1.00000000
# FLUORINE
F aug-pc-1
8
1 0 0 6 2
2954.60000000 0.00533370 0.00000000
444.62000000 0.03982700 -0.00032962
101.05000000 0.17802000 -0.00260830
28.06800000 0.45917000 -0.03715000
8.58370000 0.45352000 -0.08817800
1.39860000 0.00000000 0.53135000
1 0 0 1 1
0.39969000 1.00000000
1 0 0 1 1
0.10802000 1.00000000
1 1 1 3 1
21.88300000 0.05024400
4.77690000 0.25424000
1.28230000 0.51220000
1 1 1 1 1
0.31127000 1.00000000
1 1 1 1 1
0.07205400 1.00000000
1 2 2 1 1
1.10000000 1.00000000
1 2 2 1 1
0.21616000 1.00000000
# NEON
Ne aug-pc-1
8
1 0 0 6 2
3680.10000000 0.00264540 0.00000000
553.75000000 0.01976300 -0.00017209
125.87000000 0.08859000 -0.00130160
35.01300000 0.22936000 -0.01898000
10.73900000 0.22717000 -0.04400800
1.76930000 0.00000000 0.26525000
1 0 0 1 1
0.50149000 1.00000000
1 0 0 1 1
0.13450000 1.00000000
1 1 1 3 1
27.50200000 0.02547700
6.03970000 0.12855000
1.61900000 0.25586000
1 1 1 1 1
0.38970000 1.00000000
1 1 1 1 1
0.08950000 1.00000000
1 2 2 1 1
1.20000000 1.00000000
1 2 2 1 1
0.26850000 1.00000000
# SODIUM
Na aug-pc-1
6
1 0 0 10 3
23207.00000000 0.00068100 0.00000000 0.00000000
3481.60000000 0.00525120 -0.00002932 0.00000000
792.72000000 0.02684500 -0.00003220 -0.00000132
224.59000000 0.10188000 -0.00214850 -0.00001438
73.08800000 0.27784000 -0.00931570 -0.00013687
26.19000000 0.44489000 -0.06707100 -0.00048799
9.86610000 0.28206000 -0.05678900 -0.00028773
2.21550000 0.02068500 0.53608000 -0.01017800
0.68590000 0.00000000 0.59788000 -0.11118000
0.07033700 0.00000000 0.00000000 0.59314000
1 0 0 1 1
0.02607500 1.00000000
1 0 0 1 1
0.00900100 1.00000000
1 1 1 6 1
135.55000000 0.00617590
31.56200000 0.04531500
9.67740000 0.17332000
3.36910000 0.36867000
1.17030000 0.43998000
0.37651000 0.22613000
1 1 1 1 1
0.07500000 1.00000000
1 1 1 1 1
0.02500000 1.00000000
# MAGNESIUM
Mg aug-pc-1
6
1 0 0 10 3
28706.00000000 0.00032513 0.00000000 0.00000000
4306.60000000 0.00250760 -0.00001306 0.00000000
980.54000000 0.01283700 -0.00001798 0.00000116
277.76000000 0.04896400 -0.00100360 0.00001351
90.38600000 0.13517000 -0.00468190 0.00013542
32.37400000 0.22193000 -0.03305100 0.00075360
12.17700000 0.14657000 -0.03271800 0.00150980
2.81660000 0.01198000 0.26039000 -0.01906800
0.92173000 0.00000000 0.30808000 -0.07524100
0.12709000 0.00000000 0.00000000 0.27161000
1 0 0 1 1
0.04608000 1.00000000
1 0 0 1 1
0.01558000 1.00000000
1 1 1 6 1
177.60000000 0.00282590
41.44200000 0.02110300
12.81800000 0.08266600
4.51740000 0.18285000
1.61280000 0.22357000
0.54531000 0.10869000
1 1 1 1 1
0.13500000 1.00000000
1 1 1 1 1
0.04500000 1.00000000
# ALUMINUM
Al aug-pc-1
8
1 0 0 10 3
34702.00000000 0.00062778 0.00000000 0.00000000
5205.90000000 0.00484320 -0.00002388 0.00000000
1185.20000000 0.02481700 -0.00003937 0.00000451
335.70000000 0.09502800 -0.00191680 0.00005323
109.23000000 0.26474000 -0.00943620 0.00053333
39.12000000 0.44274000 -0.06573900 0.00287540
14.70900000 0.30134000 -0.07223200 0.00567340
3.48960000 0.02681700 0.50924000 -0.05813300
1.19360000 0.00000000 0.62972000 -0.18753000
0.19585000 0.00000000 0.00000000 0.58570000
1 0 0 1 1
0.07143900 1.00000000
1 0 0 1 1
0.02429000 1.00000000
1 1 1 7 2
254.36000000 0.00429030 0.00000000
59.51400000 0.03305500 0.00010756
18.70800000 0.13486000 -0.00081981
6.73620000 0.32836000 -0.00142160
2.50450000 0.44798000 -0.01493000
0.90820000 0.27040000 0.04377900
0.20909000 0.00000000 0.49039000
1 1 1 1 1
0.05699000 1.00000000
1 1 1 1 1
0.01473000 1.00000000
1 2 2 1 1
0.40000000 1.00000000
1 2 2 1 1
0.04419000 1.00000000
# SILICON
Si aug-pc-1
8
1 0 0 10 3
41263.00000000 0.00060948 0.00000000 0.00000000
6189.60000000 0.00470400 -0.00002246 0.00000000
1408.70000000 0.02413600 -0.00004176 0.00000603
398.77000000 0.09276200 -0.00185700 0.00007428
129.69000000 0.26047000 -0.00951130 0.00074023
46.42500000 0.44181000 -0.06580000 0.00401070
17.45500000 0.30755000 -0.07754600 0.00801370
4.22220000 0.02919700 0.50303000 -0.07409100
1.49330000 0.00000000 0.63824000 -0.21382000
0.27174000 0.00000000 0.00000000 0.61263000
1 0 0 1 1
0.09850200 1.00000000
1 0 0 1 1
0.03329300 1.00000000
1 1 1 7 2
310.73000000 0.00411980 0.00000000
72.82300000 0.03198100 0.00012637
22.98500000 0.13224000 -0.00102520
8.32130000 0.32779000 -0.00213370
3.13530000 0.45107000 -0.01877400
1.16930000 0.26345000 0.05752800
0.29281000 0.00000000 0.53571000
1 1 1 1 1
0.08270400 1.00000000
1 1 1 1 1
0.02211100 1.00000000
1 2 2 1 1
0.45000000 1.00000000
1 2 2 1 1
0.06633200 1.00000000
# PHOSPHOROUS
P aug-pc-1
8
1 0 0 10 3
48073.00000000 0.00059919 0.00000000 0.00000000
7211.40000000 0.00462410 -0.00002131 0.00000000
1641.70000000 0.02372400 -0.00004422 0.00000713
464.92000000 0.09130300 -0.00182210 0.00008450
151.28000000 0.25750000 -0.00963660 0.00085919
54.18900000 0.44080000 -0.06607200 0.00464780
20.39700000 0.31175000 -0.08182400 0.00958110
5.02410000 0.03111800 0.49850000 -0.08406600
1.82460000 0.00000000 0.64492000 -0.23124000
0.35871000 0.00000000 0.00000000 0.62350000
1 0 0 1 1
0.12887000 1.00000000
1 0 0 1 1
0.04319400 1.00000000
1 1 1 7 2
366.24000000 0.00409770 0.00000000
85.93100000 0.03195600 0.00012506
27.17200000 0.13326000 -0.00121660
9.86850000 0.33228000 -0.00318130
3.75330000 0.45335000 -0.02147500
1.43020000 0.25058000 0.06999100
0.38653000 0.00000000 0.56081000
1 1 1 1 1
0.11146000 1.00000000
1 1 1 1 1
0.03038600 1.00000000
1 2 2 1 1
0.50000000 1.00000000
1 2 2 1 1
0.09115700 1.00000000
# SULFUR
S aug-pc-1
8
1 0 0 10 3
55510.00000000 0.00058899 0.00000000 0.00000000
8326.70000000 0.00454600 -0.00002048 0.00000000
1895.60000000 0.02333500 -0.00004543 0.00000835
536.77000000 0.08996500 -0.00179370 0.00009831
174.67000000 0.25486000 -0.00972520 0.00100400
62.57800000 0.43998000 -0.06639900 0.00544090
23.57300000 0.31549000 -0.08550200 0.01140000
5.89080000 0.03282600 0.49588000 -0.09513400
2.18520000 0.00000000 0.64988000 -0.24735000
0.45282000 0.00000000 0.00000000 0.63973000
1 0 0 1 1
0.16202000 1.00000000
1 0 0 1 1
0.05410000 1.00000000
1 1 1 7 2
395.45000000 0.00462660 0.00000000
92.83400000 0.03589800 0.00010934
29.26600000 0.14854000 -0.00163580
10.59500000 0.35878000 -0.00506320
4.02720000 0.45417000 -0.02396000
1.54840000 0.20545000 0.10388000
0.46134000 0.00000000 0.58063000
1 1 1 1 1
0.13131000 1.00000000
1 1 1 1 1
0.03536400 1.00000000
1 2 2 1 1
0.55000000 1.00000000
1 2 2 1 1
0.10609000 1.00000000
# CHLORINE
Cl aug-pc-1
8
1 0 0 10 3
63474.00000000 0.00058028 0.00000000 0.00000000
9521.30000000 0.00447920 -0.00001982 0.00000000
2167.40000000 0.02300000 -0.00004720 0.00000906
613.74000000 0.08881500 -0.00177130 0.00010695
199.72000000 0.25258000 -0.00980680 0.00109810
71.56400000 0.43921000 -0.06671900 0.00598980
26.97900000 0.31868000 -0.08871100 0.01276200
6.82600000 0.03434800 0.49396000 -0.10307000
2.57670000 0.00000000 0.65392000 -0.25941000
0.55752000 0.00000000 0.00000000 0.64899000
1 0 0 1 1
0.19825000 1.00000000
1 0 0 1 1
0.06581600 1.00000000
1 1 1 7 2
413.12000000 0.00542510 0.00000000
97.05400000 0.04164400 -0.00000174
30.48200000 0.16990000 -0.00214410
10.96200000 0.39275000 -0.00912980
4.12760000 0.45045000 -0.01990600
1.53380000 0.15308000 0.15582000
0.51439000 0.00000000 0.58772000
1 1 1 1 1
0.15026000 1.00000000
1 1 1 1 1
0.04146700 1.00000000
1 2 2 1 1
0.60000000 1.00000000
1 2 2 1 1
0.12440000 1.00000000
# ARGON
Ar aug-pc-1
8
1 0 0 10 3
71956.00000000 0.00028643 0.00000000 0.00000000
10793.00000000 0.00221120 -0.00000961 0.00000000
2457.00000000 0.01135800 -0.00002414 0.00000479
695.72000000 0.04391600 -0.00087570 0.00005758
226.40000000 0.12531000 -0.00493760 0.00058972
81.13800000 0.21927000 -0.03351200 0.00323990
30.61200000 0.16071000 -0.04576400 0.00698140
7.82910000 0.01784900 0.24633000 -0.05491800
2.99870000 0.00000000 0.32863000 -0.13472000
0.67242000 0.00000000 0.00000000 0.32734000
1 0 0 1 1
0.23719000 1.00000000
1 0 0 1 1
0.07815000 1.00000000
1 1 1 7 2
446.27000000 0.00296130 0.00000000
104.94000000 0.02259100 -0.00006082
32.93100000 0.09152400 -0.00126610
11.80900000 0.20642000 -0.00645890
4.43040000 0.22195000 -0.00651050
1.57510000 0.06276500 0.10436000
0.56412000 0.00000000 0.29184000
1 1 1 1 1
0.17015000 1.00000000
1 1 1 1 1
0.04839000 1.00000000
1 2 2 1 1
0.65000000 1.00000000
1 2 2 1 1
0.14520000 1.00000000
# aug-pc-2 EMSL Basis Set Exchange Library 6/6/08 12:17 AM
# Elements References
# -------- ----------
# H C N O F: Frank Jensen, Polarization consistent basis sets: Principles, J. Chem. Phys. 115, 9113 (2001).
# H C N O F: Frank Jensen, Polarization consistent basis sets. II. Estimating the Kohn-Sham basis set limit, J. Chem. Phys. 116, 7372 (2002).
# Si P S Cl: Frank Jensen, Trygve Helgaker, Polarization consistent basis sets. V. The elements Si-Cl, J. Chem. Phys. 121, 3463 (2004).
# He Li Be B Ne Na Mg Al Ar: Frank Jensen, Polarization consistent basis sets. VI. The elements He, Li, Be, B, Ne, Na, Mg, Al, Ar, J. Phys. Chem. A 000, 000 (2007).
# H C N O F: Frank Jensen, Polarization consistent basis sets. III. The importance of diffuse functions, J. Chem. Phys. 117, 9234 (2002).
#
# HYDROGEN
H aug-pc-2
9
1 0 0 4 1
75.42300000 0.00240650
11.35000000 0.01848700
2.59930000 0.08974200
0.73513000 0.28111000
1 0 0 1 1
0.23167000 1.00000000
1 0 0 1 1
0.07414700 1.00000000
1 0 0 1 1
0.02233400 1.00000000
1 1 1 1 1
1.60000000 1.00000000
1 1 1 1 1
0.45000000 1.00000000
1 1 1 1 1
0.06700100 1.00000000
1 2 2 1 1
1.25000000 1.00000000
1 2 2 1 1
0.08933400 1.00000000
# HELIUM
He aug-pc-2
9
1 0 0 4 1
221.77000000 0.00144090
33.37500000 0.01089400
7.61140000 0.05018900
2.10890000 0.14290000
1 0 0 1 1
0.62878000 1.00000000
1 0 0 1 1
0.18469000 1.00000000
1 0 0 1 1
0.05123000 1.00000000
1 1 1 1 1
2.40000000 1.00000000
1 1 1 1 1
0.68000000 1.00000000
1 1 1 1 1
0.15370000 1.00000000
1 2 2 1 1
1.80000000 1.00000000
1 2 2 1 1
0.20490000 1.00000000
# LITHIUM
Li aug-pc-2
9
1 0 0 8 2
1502.50000000 0.00076137 0.00000000
225.51000000 0.00587120 0.00002104
51.37500000 0.02974300 -0.00012177
14.54700000 0.10959000 -0.00010088
4.66450000 0.28000000 -0.00844260
1.60080000 0.44163000 -0.02439400
0.55262000 0.29922000 -0.09071800
0.10366000 0.00000000 0.30659000
1 0 0 1 1
0.04744200 1.00000000
1 0 0 1 1
0.01979000 1.00000000
1 0 0 1 1
0.00762000 1.00000000
1 1 1 3 1
5.30000000 0.00554503
1.15000000 0.05509120
0.29000000 0.08756150
1 1 1 1 1
0.09000000 1.00000000
1 1 1 1 1
0.02286000 1.00000000
1 2 2 1 1
0.26000000 1.00000000
1 2 2 1 1
0.03048000 1.00000000
# BERYLLIUM
Be aug-pc-2
9
1 0 0 8 2
3067.30000000 0.00032683 0.00000000
460.24000000 0.00252340 0.00000139
104.80000000 0.01286700 -0.00003643
29.65700000 0.04860700 -0.00033196
9.53650000 0.13111000 -0.00366180
3.31060000 0.22124000 -0.01754000
1.18040000 0.16345000 -0.04090500
0.26871000 0.00000000 0.11357000
1 0 0 1 1
0.11774000 1.00000000
1 0 0 1 1
0.04468500 1.00000000
1 0 0 1 1
0.01576000 1.00000000
1 1 1 3 1
8.24000000 0.01114710
1.79000000 0.08054940
0.45000000 0.25574400
1 1 1 1 1
0.14000000 1.00000000
1 1 1 1 1
0.04728000 1.00000000
1 2 2 1 1
0.39000000 1.00000000
1 2 2 1 1
0.06304000 1.00000000
# BORON
B aug-pc-2
13
1 0 0 8 2
5220.40000000 0.00059530 0.00000000
783.19000000 0.00459910 0.00000166
178.31000000 0.02353000 -0.00006852
50.46900000 0.09001500 -0.00068751
16.28500000 0.24988000 -0.00736900
5.68850000 0.44237000 -0.03709800
2.04950000 0.34536000 -0.08698600
0.51473000 0.00000000 0.21361000
1 0 0 1 1
0.21556000 1.00000000
1 0 0 1 1
0.07745700 1.00000000
1 0 0 1 1
0.02597000 1.00000000
1 1 1 4 1
21.81000000 0.00588410
4.89300000 0.04179800
1.39760000 0.15567000
0.47747000 0.35997000
1 1 1 1 1
0.16419000 1.00000000
1 1 1 1 1
0.05400400 1.00000000
1 1 1 1 1
0.01667000 1.00000000
1 2 2 1 1
1.05000000 1.00000000
1 2 2 1 1
0.35000000 1.00000000
1 2 2 1 1
0.05001000 1.00000000
1 3 3 1 1
0.87000000 1.00000000
1 3 3 1 1
0.06668000 1.00000000
# CARBON
C aug-pc-2
13
1 0 0 8 2
7857.10000000 0.00056825 0.00000000
1178.70000000 0.00439150 -0.00000059
268.32000000 0.02250400 -0.00006275
75.94800000 0.08665300 -0.00075773
24.55900000 0.24405000 -0.00733080
8.62120000 0.44148000 -0.03893200
3.12780000 0.35332000 -0.08890800
0.82202000 0.00000000 0.21689000
1 0 0 1 1
0.33017000 1.00000000
1 0 0 1 1
0.11463000 1.00000000
1 0 0 1 1
0.03721700 1.00000000
1 1 1 4 1
33.77500000 0.00602940
7.67660000 0.04322800
2.23570000 0.16301000
0.76447000 0.36504000
1 1 1 1 1
0.26232000 1.00000000
1 1 1 1 1
0.08463800 1.00000000
1 1 1 1 1
0.02644900 1.00000000
1 2 2 1 1
1.40000000 1.00000000
1 2 2 1 1
0.45000000 1.00000000
1 2 2 1 1
0.07934800 1.00000000
1 3 3 1 1
0.95000000 1.00000000
1 3 3 1 1
0.10580000 1.00000000
# NITROGEN
N aug-pc-2
13
1 0 0 8 2
11101.00000000 0.00054570 0.00000000
1665.30000000 0.00421810 -0.00000150
379.08000000 0.02164500 -0.00005875
107.30000000 0.08377600 -0.00077453
34.74700000 0.23881000 -0.00721610
12.24900000 0.43994000 -0.03933800
4.47430000 0.36364000 -0.09061100
1.24040000 0.00000000 0.19882000
1 0 0 1 1
0.48743000 1.00000000
1 0 0 1 1
0.16484000 1.00000000
1 0 0 1 1
0.05216500 1.00000000
1 1 1 4 1
47.93400000 0.00617060
10.99900000 0.04426000
3.24720000 0.16825000
1.11140000 0.36848000
1 1 1 1 1
0.37988000 1.00000000
1 1 1 1 1
0.12068000 1.00000000
1 1 1 1 1
0.03602300 1.00000000
1 2 2 1 1
1.80000000 1.00000000
1 2 2 1 1
0.55000000 1.00000000
1 2 2 1 1
0.10807000 1.00000000
1 3 3 1 1
1.02000000 1.00000000
1 3 3 1 1
0.14409000 1.00000000
# OXYGEN
O aug-pc-2
13
1 0 0 8 2
14782.00000000 0.00053519 0.00000000
2217.30000000 0.00413750 -0.00000193
504.74000000 0.02124500 -0.00005796
142.87000000 0.08245300 -0.00079494
46.30000000 0.23671000 -0.00731250
16.33700000 0.44039000 -0.04057400
5.98280000 0.36465000 -0.09159400
1.67180000 0.00000000 0.20940000
1 0 0 1 1
0.64662000 1.00000000
1 0 0 1 1
0.21669000 1.00000000
1 0 0 1 1
0.06814100 1.00000000
1 1 1 4 1
60.42400000 0.00689490
13.93500000 0.04900500
4.15310000 0.18255000
1.41580000 0.37633000
1 1 1 1 1
0.47549000 1.00000000
1 1 1 1 1
0.14529000 1.00000000
1 1 1 1 1
0.04187100 1.00000000
1 2 2 1 1
2.20000000 1.00000000
1 2 2 1 1
0.65000000 1.00000000
1 2 2 1 1
0.12561000 1.00000000
1 3 3 1 1
1.10000000 1.00000000
1 3 3 1 1
0.16748000 1.00000000
# FLUORINE
F aug-pc-2
13
1 0 0 8 2
19127.00000000 0.00052250 0.00000000
2868.90000000 0.00404000 -0.00000226
653.04000000 0.02075900 -0.00005664
184.85000000 0.08080000 -0.00079782
59.94900000 0.23362000 -0.00727130
21.19000000 0.43965000 -0.04083100
7.78460000 0.37041000 -0.09293100
2.23050000 0.00000000 0.20228000
1 0 0 1 1
0.85409000 1.00000000
1 0 0 1 1
0.28336000 1.00000000
1 0 0 1 1
0.08827600 1.00000000
1 1 1 4 1
77.63900000 0.00703130
17.96500000 0.05013700
5.40050000 0.18553000
1.84230000 0.37546000
1 1 1 1 1
0.61532000 1.00000000
1 1 1 1 1
0.18489000 1.00000000
1 1 1 1 1
0.05237600 1.00000000
1 2 2 1 1
2.80000000 1.00000000
1 2 2 1 1
0.80000000 1.00000000
1 2 2 1 1
0.15713000 1.00000000
1 3 3 1 1
1.20000000 1.00000000
1 3 3 1 1
0.20951000 1.00000000
# NEON
Ne aug-pc-2
13
1 0 0 8 2
23880.00000000 0.00025835 0.00000000
3581.70000000 0.00199770 -0.00000765
815.27000000 0.01026900 -0.00013638
230.77000000 0.04003600 -0.00206690
74.88400000 0.11619000 -0.01814000
26.51800000 0.21959000 -0.10379000
9.76920000 0.18608000 -0.23283000
2.83050000 0.00000000 0.50798000
1 0 0 1 1
1.07400000 1.00000000
1 0 0 1 1
0.35400000 1.00000000
1 0 0 1 1
0.10950000 1.00000000
1 1 1 4 1
97.10600000 0.00356680
22.54300000 0.02546700
6.81730000 0.09401600
2.32630000 0.18796000
1 1 1 1 1
0.77425000 1.00000000
1 1 1 1 1
0.23026000 1.00000000
1 1 1 1 1
0.06462000 1.00000000
1 2 2 1 1
3.00000000 1.00000000
1 2 2 1 1
0.85000000 1.00000000
1 2 2 1 1
0.19390000 1.00000000
1 3 3 1 1
1.30000000 1.00000000
1 3 3 1 1
0.25850000 1.00000000
# SODIUM
Na aug-pc-2
10
1 0 0 11 3
64474.00000000 0.00019020 0.00000000 0.00000000
9667.50000000 0.00147490 0.00000000 0.00000000
2200.80000000 0.00767780 -0.00001388 0.00000450
623.26000000 0.03133300 -0.00014242 0.00005447
203.12000000 0.10269000 -0.00181590 0.00061058
72.94400000 0.25598000 -0.01209300 0.00417240
28.02600000 0.41517000 -0.05682300 0.01823100
11.05500000 0.30473000 -0.10110000 0.02901700
3.54900000 0.04114600 0.22498000 -0.05293200
1.40820000 0.00000000 0.51711000 0.16965000
0.51148000 0.00000000 0.00000000 0.88478000
1 0 0 1 1
0.06953400 1.00000000
1 0 0 1 1
0.02512000 1.00000000
1 0 0 1 1
0.00846300 1.00000000
1 1 1 7 1
230.53000000 0.00254200
54.20100000 0.01976800
17.40200000 0.08348000
6.31520000 0.23282000
2.40840000 0.38216000
0.90249000 0.37985000
0.31450000 0.16287000
1 1 1 1 1
0.12100000 1.00000000
1 1 1 1 1
0.03900000 1.00000000
1 1 1 1 1
0.01300000 1.00000000
1 2 2 1 1
0.24000000 1.00000000
1 2 2 1 1
0.03385000 1.00000000
# MAGNESIUM
Mg aug-pc-2
10
1 0 0 11 3
81017.00000000 0.00008905 0.00000000 0.00000000
12143.00000000 0.00069088 -0.00000052 0.00000000
2763.80000000 0.00359990 -0.00000408 -0.00001191
782.58000000 0.01472100 -0.00008248 -0.00014781
255.03000000 0.04857200 -0.00070727 -0.00168720
91.62300000 0.12279000 -0.00549130 -0.01186400
35.24500000 0.20506000 -0.02385900 -0.05598300
13.96000000 0.15913000 -0.04982700 -0.11311000
4.74220000 0.02509900 0.08349700 0.18789000
1.92840000 0.00000000 0.19563000 0.71752000
0.72424000 0.00000000 0.00000000 0.53956000
1 0 0 1 1
0.12353000 1.00000000
1 0 0 1 1
0.04303200 1.00000000
1 0 0 1 1
0.01401000 1.00000000
1 1 1 7 1
309.05000000 0.00111300
72.89400000 0.00875690
23.49400000 0.03825400
8.56190000 0.11095000
3.30680000 0.19174000
1.26940000 0.19457000
0.46106000 0.07820400
1 1 1 1 1
0.17700000 1.00000000
1 1 1 1 1
0.05700000 1.00000000
1 1 1 1 1
0.01900000 1.00000000
1 2 2 1 1
0.30000000 1.00000000
1 2 2 1 1
0.05605000 1.00000000
# ALUMINUM
Al aug-pc-2
13
1 0 0 11 3
99741.00000000 0.00016809 0.00000000 0.00000000
14949.00000000 0.00130410 -0.00000048 0.00000000
3402.50000000 0.00679790 -0.00000205 -0.00000556
963.53000000 0.02784000 -0.00005573 -0.00006905
314.05000000 0.09235800 -0.00041853 -0.00079085
112.88000000 0.23633000 -0.00348130 -0.00564140
43.47400000 0.40484000 -0.01486400 -0.02728800
17.29200000 0.32992000 -0.03401200 -0.05953800
6.16220000 0.05852100 0.04389600 0.07239300
2.52260000 0.00000000 0.11958000 0.41226000
0.96874000 0.00000000 0.00000000 0.39165000
1 0 0 1 1
0.19251000 1.00000000
1 0 0 1 1
0.06781300 1.00000000
1 0 0 1 1
0.02231000 1.00000000
1 1 1 8 2
579.71000000 0.00105610 0.00000000
137.54000000 0.00863350 0.00002967
44.06700000 0.04322700 -0.00010593
16.14800000 0.14168000 -0.00017370
6.48880000 0.30352000 -0.00443150
2.66320000 0.40389000 -0.00441340
1.07920000 0.28642000 -0.00107230
0.39771000 0.00000000 0.17650000
1 1 1 1 1
0.13475000 1.00000000
1 1 1 1 1
0.04218500 1.00000000
1 1 1 1 1
0.01243000 1.00000000
1 2 2 1 1
1.47000000 1.00000000
1 2 2 1 1
0.33000000 1.00000000
1 2 2 1 1
0.03729000 1.00000000
1 3 3 1 1
0.48000000 1.00000000
1 3 3 1 1
0.04972000 1.00000000
# SILICON
Si aug-pc-2
13
1 0 0 11 3
120040.00000000 0.00016075 0.00000000 0.00000000
17991.00000000 0.00124720 -0.00000068 0.00000000
4094.80000000 0.00650400 -0.00000211 -0.00000399
1159.60000000 0.02666500 -0.00006916 -0.00005020
378.00000000 0.08881600 -0.00048080 -0.00057553
135.93000000 0.22932000 -0.00416940 -0.00415240
52.41100000 0.40025000 -0.01767400 -0.02043700
20.92700000 0.33828000 -0.04289100 -0.04699800
7.71300000 0.06551200 0.04536800 0.04398600
3.16040000 0.00000000 0.13904000 0.33957000
1.23480000 0.00000000 0.00000000 0.35038000
1 0 0 1 1
0.26775000 1.00000000
1 0 0 1 1
0.09406700 1.00000000
1 0 0 1 1
0.03087800 1.00000000
1 1 1 8 2
677.13000000 0.00109250 0.00000000
160.67000000 0.00896010 0.00000790
51.58500000 0.04474400 -0.00013613
18.94800000 0.14748000 -0.00090378
7.61630000 0.31480000 -0.00558630
3.13170000 0.41339000 -0.01014100
1.27030000 0.26440000 0.01866100
0.43332000 0.00000000 0.28890000
1 1 1 1 1
0.16088000 1.00000000
1 1 1 1 1
0.05488300 1.00000000
1 1 1 1 1
0.01752700 1.00000000
1 2 2 1 1
1.68000000 1.00000000
1 2 2 1 1
0.38000000 1.00000000
1 2 2 1 1
0.05258000 1.00000000
1 3 3 1 1
0.54000000 1.00000000
1 3 3 1 1
0.07010700 1.00000000
# PHOSPHOROUS
P aug-pc-2
13
1 0 0 11 3
145680.00000000 0.00015016 0.00000000 0.00000000
21836.00000000 0.00116500 -0.00000105 0.00000000
4969.90000000 0.00607980 -0.00000168 -0.00000249
1407.30000000 0.02496800 -0.00008760 -0.00003095
458.78000000 0.08363700 -0.00052745 -0.00035776
165.08000000 0.21863000 -0.00495750 -0.00261230
63.74400000 0.39234000 -0.02053500 -0.01320400
25.59800000 0.35038000 -0.05503000 -0.03284800
9.93070000 0.07728700 0.04158300 0.01818200
3.96860000 0.00000000 0.17029000 0.25722000
1.55650000 0.00000000 0.00000000 0.30682000
1 0 0 1 1
0.35404000 1.00000000
1 0 0 1 1
0.12394000 1.00000000
1 0 0 1 1
0.04054800 1.00000000
1 1 1 8 2
826.23000000 0.00102250 0.00000000
196.02000000 0.00844720 0.00000411
62.95100000 0.04266400 -0.00015057
23.22200000 0.14239000 -0.00111410
9.38850000 0.31059000 -0.00649420
3.89970000 0.41672000 -0.01246900
1.60480000 0.26618000 0.02345800
0.56053000 0.00000000 0.32270000
1 1 1 1 1
0.21175000 1.00000000
1 1 1 1 1
0.07348600 1.00000000
1 1 1 1 1
0.02384800 1.00000000
1 2 2 1 1
1.89000000 1.00000000
1 2 2 1 1
0.43000000 1.00000000
1 2 2 1 1
0.07154300 1.00000000
1 3 3 1 1
0.60000000 1.00000000
1 3 3 1 1
0.09539000 1.00000000
# SULFUR
S aug-pc-2
13
1 0 0 11 3
172030.00000000 0.00014353 0.00000000 0.00000000
25783.00000000 0.00111370 -0.00000119 0.00000000
5868.20000000 0.00581430 -0.00000123 -0.00000220
1661.70000000 0.02390300 -0.00009048 -0.00002837
541.75000000 0.08035400 -0.00050105 -0.00032591
195.01000000 0.21175000 -0.00495100 -0.00241310
75.39600000 0.38664000 -0.02025200 -0.01235200
30.40700000 0.35747000 -0.05738800 -0.03211900
12.12100000 0.08613100 0.03484700 0.01161100
4.77770000 0.00000000 0.16833000 0.25542000
1.89060000 0.00000000 0.00000000 0.31384000
1 0 0 1 1
0.44686000 1.00000000
1 0 0 1 1
0.15621000 1.00000000
1 0 0 1 1
0.05103700 1.00000000
1 1 1 8 2
968.12000000 0.00100480 0.00000000
229.70000000 0.00833130 -0.00000807
73.83300000 0.04226000 -0.00016943
27.31200000 0.14206000 -0.00152430
11.07400000 0.31256000 -0.00719930
4.63070000 0.41933000 -0.01611300
1.92990000 0.25924000 0.03423400
0.68783000 0.00000000 0.35518000
1 1 1 1 1
0.25663000 1.00000000
1 1 1 1 1
0.08725100 1.00000000
1 1 1 1 1
0.02777600 1.00000000
1 2 2 1 1
2.10000000 1.00000000
1 2 2 1 1
0.48000000 1.00000000
1 2 2 1 1
0.08332700 1.00000000
1 3 3 1 1
0.66000000 1.00000000
1 3 3 1 1
0.11110000 1.00000000
# CHLORINE
Cl aug-pc-2
13
1 0 0 11 3
201150.00000000 0.00013753 0.00000000 0.00000000
30146.00000000 0.00106710 -0.00000134 0.00000000
6861.00000000 0.00557370 -0.00000095 -0.00000197
1942.80000000 0.02293500 -0.00009465 -0.00002487
633.42000000 0.07735400 -0.00048337 -0.00028967
228.10000000 0.20534000 -0.00500090 -0.00215130
88.28800000 0.38093000 -0.02023000 -0.01119500
35.75000000 0.36361000 -0.06020900 -0.03018000
14.57100000 0.09518200 0.02919500 0.00594560
5.65800000 0.00000000 0.16993000 0.24702000
2.25540000 0.00000000 0.00000000 0.31412000
1 0 0 1 1
0.54947000 1.00000000
1 0 0 1 1
0.19126000 1.00000000
1 0 0 1 1
0.06224100 1.00000000
1 1 1 8 2
1129.90000000 0.00097621 0.00000000
268.06000000 0.00812600 -0.00001160
86.22200000 0.04143300 -0.00018289
31.97900000 0.14035000 -0.00171700
13.00800000 0.31207000 -0.00789740
5.47660000 0.42099000 -0.01823700
2.30900000 0.25664000 0.04003500
0.84601000 0.00000000 0.36717000
1 1 1 1 1
0.31659000 1.00000000
1 1 1 1 1
0.10716000 1.00000000
1 1 1 1 1
0.03397000 1.00000000
1 2 2 1 1
2.31000000 1.00000000
1 2 2 1 1
0.52000000 1.00000000
1 2 2 1 1
0.10191000 1.00000000
1 3 3 1 1
0.72000000 1.00000000
1 3 3 1 1
0.13588000 1.00000000
# ARGON
Ar aug-pc-2
13
1 0 0 11 3
232510.00000000 0.00006626 0.00000000 0.00000000
34844.00000000 0.00051412 -0.00000706 0.00000000
7930.30000000 0.00268610 -0.00000242 -0.00000094
2245.70000000 0.01106200 -0.00047564 -0.00001183
732.22000000 0.03740800 -0.00227710 -0.00013817
263.77000000 0.09992800 -0.02452700 -0.00103240
102.19000000 0.18788000 -0.09819400 -0.00543290
41.52500000 0.18427000 -0.30459000 -0.01508500
17.20200000 0.05178200 0.11940000 0.00111200
6.59670000 0.00000000 0.83173000 0.12461000
2.64770000 0.00000000 0.00000000 0.16083000
1 0 0 1 1
0.66193000 1.00000000
1 0 0 1 1
0.22901000 1.00000000
1 0 0 1 1
0.07411000 1.00000000
1 1 1 8 2
1297.70000000 0.00047997 0.00000000
307.86000000 0.00400670 -0.00000664
99.09600000 0.02049700 -0.00009881
36.83700000 0.06981900 -0.00093571
15.02700000 0.15625000 -0.00431330
6.36620000 0.21099000 -0.00986480
2.71100000 0.12665000 0.02233400
1.01820000 0.00000000 0.18833000
1 1 1 1 1
0.38274000 1.00000000
1 1 1 1 1
0.12946000 1.00000000
1 1 1 1 1
0.04101000 1.00000000
1 2 2 1 1
2.52000000 1.00000000
1 2 2 1 1
0.57000000 1.00000000
1 2 2 1 1
0.12300000 1.00000000
1 3 3 1 1
0.78000000 1.00000000
1 3 3 1 1
0.16400000 1.00000000
# aug-pc-3 EMSL Basis Set Exchange Library 6/6/08 12:18 AM
# Elements References
# -------- ----------
# : .
#
# HYDROGEN
H aug-pc-3
16
1 0 0 5 1
774.69000000 0.00131630
116.16000000 0.01022600
26.44900000 0.05362900
7.50150000 0.22285000
2.45680000 0.75374000
1 0 0 1 1
0.88774000 1.00000000
1 0 0 1 1
0.34085000 1.00000000
1 0 0 1 1
0.13477000 1.00000000
1 0 0 1 1
0.05226300 1.00000000
1 0 0 1 1
0.01880000 1.00000000
1 1 1 1 1
6.50000000 1.00000000
1 1 1 1 1
1.55000000 1.00000000
1 1 1 1 1
0.55000000 1.00000000
1 1 1 1 1
0.20000000 1.00000000
1 1 1 1 1
0.05639900 1.00000000
1 2 2 1 1
1.95000000 1.00000000
1 2 2 1 1
0.65000000 1.00000000
1 2 2 1 1
0.07519900 1.00000000
1 3 3 1 1
2.20000000 1.00000000
1 3 3 1 1
0.09399900 1.00000000
# HELIUM
He aug-pc-3
16
1 0 0 5 1
2167.40000000 0.00084153
324.99000000 0.00652740
73.99400000 0.03399500
20.97500000 0.13811000
6.84520000 0.44195000
1 0 0 1 1
2.43940000 1.00000000
1 0 0 1 1
0.90251000 1.00000000
1 0 0 1 1
0.33313000 1.00000000
1 0 0 1 1
0.12413000 1.00000000
1 0 0 1 1
0.04304000 1.00000000
1 1 1 1 1
10.70000000 1.00000000
1 1 1 1 1
2.55000000 1.00000000
1 1 1 1 1
0.90000000 1.00000000
1 1 1 1 1
0.33000000 1.00000000
1 1 1 1 1
0.12910000 1.00000000
1 2 2 1 1
3.20000000 1.00000000
1 2 2 1 1
1.07000000 1.00000000
1 2 2 1 1
0.17220000 1.00000000
1 3 3 1 1
3.20000000 1.00000000
1 3 3 1 1
0.21520000 1.00000000
# LITHIUM
Li aug-pc-3
15
1 0 0 10 2
13018.00000000 0.00005145 0.00000000
1950.10000000 0.00039716 0.00000153
443.84000000 0.00210140 -0.00000310
125.76000000 0.00864300 0.00005703
41.09400000 0.03057700 -0.00003847
14.88200000 0.08539700 0.00143160
5.80750000 0.19415000 0.00164970
2.38910000 0.28592000 0.02368500
1.01840000 0.30530000 0.02024700
0.44404000 0.00000000 0.10064000
1 0 0 1 1
0.19405000 1.00000000
1 0 0 1 1
0.08403900 1.00000000
1 0 0 1 1
0.03792100 1.00000000
1 0 0 1 1
0.01664000 1.00000000
1 0 0 1 1
0.00671300 1.00000000
1 1 1 4 1
15.40000000 0.00102953
3.59000000 0.00833218
1.09000000 0.02929890
0.35000000 0.11954800
1 1 1 1 1
0.13000000 1.00000000
1 1 1 1 1
0.05000000 1.00000000
1 1 1 1 1
0.02014000 1.00000000
1 2 2 1 1
0.48000000 1.00000000
1 2 2 1 1
0.15000000 1.00000000
1 2 2 1 1
0.02685000 1.00000000
1 3 3 1 1
0.35000000 1.00000000
1 3 3 1 1
0.03357000 1.00000000
# BERYLLIUM
Be aug-pc-3
15
1 0 0 10 2
26673.00000000 0.00002197 0.00000000
3996.30000000 0.00016954 0.00000493
909.67000000 0.00089757 -0.00000913
257.77000000 0.00369380 0.00019440
84.23400000 0.01314100 0.00000956
30.54500000 0.03717900 0.00570280
12.02000000 0.08599900 0.01234400
5.04950000 0.13048000 0.10403000
2.17190000 0.13871000 0.18882000
0.93410000 0.00000000 0.42111000
1 0 0 1 1
0.38918000 1.00000000
1 0 0 1 1
0.17402000 1.00000000
1 0 0 1 1
0.07602800 1.00000000
1 0 0 1 1
0.03226500 1.00000000
1 0 0 1 1
0.01262000 1.00000000
1 1 1 4 1
27.80000000 0.00146992
6.46000000 0.01290300
1.96000000 0.04633670
0.63000000 0.18363000
1 1 1 1 1
0.24000000 1.00000000
1 1 1 1 1
0.09000000 1.00000000
1 1 1 1 1
0.03780000 1.00000000
1 2 2 1 1
0.80000000 1.00000000
1 2 2 1 1
0.25000000 1.00000000
1 2 2 1 1
0.05040000 1.00000000
1 3 3 1 1
0.55000000 1.00000000
1 3 3 1 1
0.06300000 1.00000000
# BORON
B aug-pc-3
22
1 0 0 10 2
57415.00000000 0.00002984 0.00000000
8601.50000000 0.00023044 0.00000428
1957.80000000 0.00121950 -0.00000707
554.61000000 0.00504630 0.00017669
181.05000000 0.01812300 0.00013538
65.49100000 0.05331800 0.00601230
25.59900000 0.13277000 0.01984700
10.53200000 0.23069000 0.14467000
4.44650000 0.25545000 0.39360000
1.88320000 0.00000000 0.80698000
1 0 0 1 1
0.69831000 1.00000000
1 0 0 1 1
0.34310000 1.00000000
1 0 0 1 1
0.14276000 1.00000000
1 0 0 1 1
0.05815700 1.00000000
1 0 0 1 1
0.02191000 1.00000000
1 1 1 5 1
90.11100000 0.00055817
21.16500000 0.00455240
6.56180000 0.02231300
2.56460000 0.05947100
1.05100000 0.16256000
1 1 1 1 1
0.45193000 1.00000000
1 1 1 1 1
0.19468000 1.00000000
1 1 1 1 1
0.08321200 1.00000000
1 1 1 1 1
0.03329700 1.00000000
1 1 1 1 1
0.01234000 1.00000000
1 2 2 1 1
4.00000000 1.00000000
1 2 2 1 1
1.05000000 1.00000000
1 2 2 1 1
0.40000000 1.00000000
1 2 2 1 1
0.15000000 1.00000000
1 2 2 1 1
0.03701000 1.00000000
1 3 3 1 1
1.20000000 1.00000000
1 3 3 1 1
0.52000000 1.00000000
1 3 3 1 1
0.04935000 1.00000000
1 4 4 1 1
1.30000000 1.00000000
1 4 4 1 1
0.06168000 1.00000000
# CARBON
C aug-pc-3
22
1 0 0 10 2
87141.00000000 0.00002818 0.00000000
13052.00000000 0.00021819 0.00000259
2970.60000000 0.00115110 -0.00000309
841.46000000 0.00478590 0.00012247
274.59000000 0.01713400 0.00025494
99.21500000 0.05112000 0.00512540
38.69400000 0.12805000 0.02195500
15.91100000 0.22773000 0.14112000
6.76680000 0.24758000 0.41303000
2.89840000 0.00000000 0.82714000
1 0 0 1 1
1.12460000 1.00000000
1 0 0 1 1
0.51446000 1.00000000
1 0 0 1 1
0.21176000 1.00000000
1 0 0 1 1
0.08501700 1.00000000
1 0 0 1 1
0.03160500 1.00000000
1 1 1 5 1
148.24000000 0.00050756
34.91200000 0.00421260
10.89400000 0.02133500
4.19340000 0.06232900
1.71340000 0.16642000
1 1 1 1 1
0.73566000 1.00000000
1 1 1 1 1
0.31637000 1.00000000
1 1 1 1 1
0.13242000 1.00000000
1 1 1 1 1
0.05190100 1.00000000
1 1 1 1 1
0.01887300 1.00000000
1 2 2 1 1
5.20000000 1.00000000
1 2 2 1 1
1.35000000 1.00000000
1 2 2 1 1
0.52000000 1.00000000
1 2 2 1 1
0.20000000 1.00000000
1 2 2 1 1
0.05661900 1.00000000
1 3 3 1 1
1.50000000 1.00000000
1 3 3 1 1
0.65000000 1.00000000
1 3 3 1 1
0.07549200 1.00000000
1 4 4 1 1
1.40000000 1.00000000
1 4 4 1 1
0.09436500 1.00000000
# NITROGEN
N aug-pc-3
22
1 0 0 10 2
124550.00000000 0.00002667 0.00000000
18656.00000000 0.00020684 0.00000141
4245.10000000 0.00108930 0.00000000
1202.10000000 0.00454630 0.00008144
392.14000000 0.01623700 0.00032439
141.58000000 0.04895700 0.00436210
55.13600000 0.12317000 0.02283800
22.64300000 0.22425000 0.13462000
9.65660000 0.23876000 0.42501000
4.16850000 0.00000000 0.82517000
1 0 0 1 1
1.66780000 1.00000000
1 0 0 1 1
0.74574000 1.00000000
1 0 0 1 1
0.30516000 1.00000000
1 0 0 1 1
0.12089000 1.00000000
1 0 0 1 1
0.04444400 1.00000000
1 1 1 5 1
218.29000000 0.00048281
51.48800000 0.00404200
16.13000000 0.02094600
6.13070000 0.06475700
2.50520000 0.17042000
1 1 1 1 1
1.07300000 1.00000000
1 1 1 1 1
0.45838000 1.00000000
1 1 1 1 1
0.18948000 1.00000000
1 1 1 1 1
0.07335900 1.00000000
1 1 1 1 1
0.02638800 1.00000000
1 2 2 1 1
6.00000000 1.00000000
1 2 2 1 1
1.65000000 1.00000000
1 2 2 1 1
0.65000000 1.00000000
1 2 2 1 1
0.25000000 1.00000000
1 2 2 1 1
0.07916400 1.00000000
1 3 3 1 1
1.80000000 1.00000000
1 3 3 1 1
0.77000000 1.00000000
1 3 3 1 1
0.10555000 1.00000000
1 4 4 1 1
1.50000000 1.00000000
1 4 4 1 1
0.13194000 1.00000000
# OXYGEN
O aug-pc-3
22
1 0 0 10 2
164030.00000000 0.00002652 0.00000000
24567.00000000 0.00020571 0.00000133
5591.00000000 0.00108270 0.00000000
1583.60000000 0.00451900 0.00008025
516.67000000 0.01613500 0.00034512
186.56000000 0.04871600 0.00444840
72.69600000 0.12268000 0.02360100
29.99200000 0.22189000 0.13861000
12.89900000 0.23904000 0.42872000
5.61350000 0.00000000 0.84873000
1 0 0 1 1
2.29860000 1.00000000
1 0 0 1 1
0.99980000 1.00000000
1 0 0 1 1
0.40746000 1.00000000
1 0 0 1 1
0.15922000 1.00000000
1 0 0 1 1
0.05769000 1.00000000
1 1 1 5 1
272.02000000 0.00054941
64.24300000 0.00458340
20.24900000 0.02357300
7.64380000 0.07433800
3.12320000 0.18755000
1 1 1 1 1
1.32510000 1.00000000
1 1 1 1 1
0.55551000 1.00000000
1 1 1 1 1
0.22229000 1.00000000
1 1 1 1 1
0.08401000 1.00000000
1 1 1 1 1
0.02947700 1.00000000
1 2 2 1 1
7.00000000 1.00000000
1 2 2 1 1
2.00000000 1.00000000
1 2 2 1 1
0.80000000 1.00000000
1 2 2 1 1
0.30000000 1.00000000
1 2 2 1 1
0.08843100 1.00000000
1 3 3 1 1
2.10000000 1.00000000
1 3 3 1 1
0.90000000 1.00000000
1 3 3 1 1
0.11791000 1.00000000
1 4 4 1 1
1.60000000 1.00000000
1 4 4 1 1
0.14739000 1.00000000
# FLUORINE
F aug-pc-3
22
1 0 0 10 2
215660.00000000 0.00002538 0.00000000
32299.00000000 0.00019693 0.00000102
7350.40000000 0.00103600 0.00000000
2081.80000000 0.00432940 0.00006810
679.09000000 0.01546200 0.00034620
245.10000000 0.04690300 0.00413970
95.46200000 0.11881000 0.02307300
39.42200000 0.21711000 0.13395000
17.01800000 0.23699000 0.42246000
7.45250000 0.00000000 0.85999000
1 0 0 1 1
3.13290000 1.00000000
1 0 0 1 1
1.33950000 1.00000000
1 0 0 1 1
0.54218000 1.00000000
1 0 0 1 1
0.20904000 1.00000000
1 0 0 1 1
0.07492400 1.00000000
1 1 1 5 1
351.22000000 0.00055263
82.97800000 0.00462850
26.26700000 0.02380200
9.93070000 0.07626200
4.06700000 0.18964000
1 1 1 1 1
1.72460000 1.00000000
1 1 1 1 1
0.71976000 1.00000000
1 1 1 1 1
0.28624000 1.00000000
1 1 1 1 1
0.10789000 1.00000000
1 1 1 1 1
0.03785600 1.00000000
1 2 2 1 1
8.40000000 1.00000000
1 2 2 1 1
2.60000000 1.00000000
1 2 2 1 1
1.00000000 1.00000000
1 2 2 1 1
0.35000000 1.00000000
1 2 2 1 1
0.11357000 1.00000000
1 3 3 1 1
2.60000000 1.00000000
1 3 3 1 1
1.05000000 1.00000000
1 3 3 1 1
0.15142000 1.00000000
1 4 4 1 1
1.70000000 1.00000000
1 4 4 1 1
0.18928000 1.00000000
# NEON
Ne aug-pc-3
22
1 0 0 10 2
270660.00000000 0.00001247 0.00000000
40541.00000000 0.00009678 0.00000000
9226.50000000 0.00050863 0.00000065
2613.20000000 0.00212860 0.00002741
852.39000000 0.00759220 0.00018661
307.61000000 0.02311600 0.00194920
119.76000000 0.05861400 0.01177300
49.43700000 0.10807000 0.06614600
21.36900000 0.11660000 0.21457000
9.39210000 0.00000000 0.42987000
1 0 0 1 1
3.98320000 1.00000000
1 0 0 1 1
1.68870000 1.00000000
1 0 0 1 1
0.68030000 1.00000000
1 0 0 1 1
0.26024000 1.00000000
1 0 0 1 1
0.09248000 1.00000000
1 1 1 5 1
443.45000000 0.00274680
104.82000000 0.02308100
33.25500000 0.11930000
12.54800000 0.38863000
5.14210000 0.95790000
1 1 1 1 1
2.17830000 1.00000000
1 1 1 1 1
0.90645000 1.00000000
1 1 1 1 1
0.35994000 1.00000000
1 1 1 1 1
0.13515000 1.00000000
1 1 1 1 1
0.04721000 1.00000000
1 2 2 1 1
10.00000000 1.00000000
1 2 2 1 1
3.00000000 1.00000000
1 2 2 1 1
1.15000000 1.00000000
1 2 2 1 1
0.40000000 1.00000000
1 2 2 1 1
0.14160000 1.00000000
1 3 3 1 1
2.80000000 1.00000000
1 3 3 1 1
1.15000000 1.00000000
1 3 3 1 1
0.18880000 1.00000000
1 4 4 1 1
1.80000000 1.00000000
1 4 4 1 1
0.23600000 1.00000000
# SODIUM
Na aug-pc-3
15
1 0 0 14 3
421840.00000000 0.00001821 0.00000000 0.00000000
63188.00000000 0.00014153 0.00000000 0.00000000
14381.00000000 0.00074380 0.00000000 0.00000000
4073.70000000 0.00312730 -0.00000659 0.00000000
1329.10000000 0.01124900 -0.00001064 -0.00000126
479.99000000 0.03529200 -0.00026565 -0.00001103
187.36000000 0.09539000 -0.00112860 -0.00007692
77.77000000 0.21001000 -0.00804960 -0.00043274
33.79900000 0.34417000 -0.02603700 -0.00169970
15.12700000 0.32701000 -0.07062200 -0.00435420
6.93200000 0.12122000 -0.01221700 -0.00178400
2.76510000 0.00644090 0.26047000 0.02523700
1.13970000 0.00000000 0.35925000 0.07668600
0.45213000 0.00000000 0.00000000 0.11132000
1 0 0 1 1
0.08260300 1.00000000
1 0 0 1 1
0.04151000 1.00000000
1 0 0 1 1
0.01861800 1.00000000
1 0 0 1 1
0.00765800 1.00000000
1 1 1 9 1
1156.80000000 0.00015835
274.42000000 0.00137160
89.13900000 0.00740860
33.25900000 0.03121400
13.55700000 0.09092000
5.96240000 0.20137000
2.68240000 0.30732000
1.19710000 0.33347000
0.51789000 0.22947000
1 1 1 1 1
0.21331000 1.00000000
1 1 1 1 1
0.10000000 1.00000000
1 1 1 1 1
0.03700000 1.00000000
1 1 1 1 1
0.01233000 1.00000000
1 2 2 1 1
0.91000000 1.00000000
1 2 2 1 1
0.19000000 1.00000000
1 2 2 1 1
0.03063000 1.00000000
1 3 3 1 1
0.27000000 1.00000000
1 3 3 1 1
0.03829000 1.00000000
# MAGNESIUM
Mg aug-pc-3
15
1 0 0 14 3
564790.00000000 0.00000788 0.00000000 0.00000000
84589.00000000 0.00006122 0.00000000 0.00000000
19251.00000000 0.00032179 0.00000000 0.00000000
5452.80000000 0.00135380 -0.00000299 0.00000000
1779.10000000 0.00487800 -0.00000639 0.00000380
642.58000000 0.01537600 -0.00013096 0.00003105
250.92000000 0.04208100 -0.00060781 0.00022284
104.19000000 0.09518700 -0.00421360 0.00120920
45.27500000 0.16414000 -0.01490900 0.00476660
20.31800000 0.17119000 -0.04186800 0.01026900
9.33190000 0.07662600 -0.02166700 0.00471000
3.69780000 0.00637870 0.14599000 -0.01339800
1.57250000 0.00000000 0.20166000 0.23482000
0.64949000 0.00000000 0.00000000 0.48791000
1 0 0 1 1
0.15901000 1.00000000
1 0 0 1 1
0.07166500 1.00000000
1 0 0 1 1
0.02994200 1.00000000
1 0 0 1 1
0.01155000 1.00000000
1 1 1 9 1
1516.90000000 0.00007161
359.79000000 0.00062314
116.76000000 0.00341360
43.58000000 0.01453100
17.92600000 0.04287000
7.93560000 0.09778900
3.60380000 0.15457000
1.64410000 0.16828000
0.74112000 0.11333000
1 1 1 1 1
0.31666000 1.00000000
1 1 1 1 1
0.14900000 1.00000000
1 1 1 1 1
0.05500000 1.00000000
1 1 1 1 1
0.01833000 1.00000000
1 2 2 1 1
1.20000000 1.00000000
1 2 2 1 1
0.25000000 1.00000000
1 2 2 1 1
0.04619000 1.00000000
1 3 3 1 1
0.33000000 1.00000000
1 3 3 1 1
0.05774500 1.00000000
# ALUMINUM
Al aug-pc-3
20
1 0 0 14 3
721490.00000000 0.00001419 0.00000000 0.00000000
108090.00000000 0.00011026 0.00000000 0.00000000
24605.00000000 0.00057946 0.00000000 0.00000000
6971.40000000 0.00243790 -0.00000493 0.00000000
2274.90000000 0.00879450 -0.00000863 -0.00000016
821.60000000 0.02782100 -0.00020373 -0.00000132
320.78000000 0.07681600 -0.00091455 -0.00000982
133.15000000 0.17710000 -0.00657840 -0.00006244
57.81700000 0.31603000 -0.02395500 -0.00030825
25.95400000 0.35108000 -0.07103100 -0.00125880
11.89900000 0.17619000 -0.05045400 -0.00186120
4.74990000 0.01826800 0.22311000 0.01120900
2.06880000 0.00000000 0.34708000 0.08354100
0.87779000 0.00000000 0.00000000 0.13466000
1 0 0 1 1
0.24951000 1.00000000
1 0 0 1 1
0.11462000 1.00000000
1 0 0 1 1
0.04819300 1.00000000
1 0 0 1 1
0.01869000 1.00000000
1 1 1 10 2
2019.70000000 0.00012156 0.00000000
478.63000000 0.00106070 0.00005424
155.02000000 0.00593650 -0.00003765
57.90400000 0.02538200 0.00089364
24.14000000 0.07618800 -0.00359030
10.78900000 0.17997000 -0.00368970
4.97300000 0.30275000 -0.05406900
2.31610000 0.34478000 -0.03337300
1.07910000 0.23763000 0.00454730
0.49159000 0.00000000 0.87054000
1 1 1 1 1
0.20482000 1.00000000
1 1 1 1 1
0.07925600 1.00000000
1 1 1 1 1
0.02892800 1.00000000
1 1 1 1 1
0.00983900 1.00000000
1 2 2 1 1
5.60000000 1.00000000
1 2 2 1 1
1.47000000 1.00000000
1 2 2 1 1
0.44000000 1.00000000
1 2 2 1 1
0.16000000 1.00000000
1 2 2 1 1
0.02952000 1.00000000
1 3 3 1 1
0.96000000 1.00000000
1 3 3 1 1
0.32000000 1.00000000
1 3 3 1 1
0.03936000 1.00000000
1 4 4 1 1
0.58000000 1.00000000
1 4 4 1 1
0.04920000 1.00000000
# SILICON
Si aug-pc-3
20
1 0 0 14 3
877450.00000000 0.00001340 0.00000000 0.00000000
131450.00000000 0.00010407 0.00000000 0.00000000
29929.00000000 0.00054678 0.00000000 0.00000000
8480.20000000 0.00230100 -0.00000422 0.00000000
2767.20000000 0.00830540 -0.00000634 -0.00000118
999.40000000 0.02632200 -0.00016910 -0.00001035
390.14000000 0.07303300 -0.00073715 -0.00007432
161.91000000 0.17010000 -0.00544610 -0.00043713
70.30400000 0.30891000 -0.02001000 -0.00193740
31.57900000 0.35473000 -0.06137300 -0.00585630
14.48000000 0.18872000 -0.04900200 -0.00683610
5.83830000 0.02195300 0.17627000 0.02787000
2.59460000 0.00000000 0.30080000 0.12767000
1.12500000 0.00000000 0.00000000 0.17422000
1 0 0 1 1
0.35356000 1.00000000
1 0 0 1 1
0.16160000 1.00000000
1 0 0 1 1
0.06726100 1.00000000
1 0 0 1 1
0.02610500 1.00000000
1 1 1 10 2
2303.10000000 0.00013105 0.00000000
545.84000000 0.00114650 0.00000612
177.05000000 0.00636520 -0.00000590
66.37700000 0.02719700 0.00008645
27.60100000 0.08192500 -0.00053049
12.34300000 0.19147000 -0.00089038
5.68940000 0.31583000 -0.00798250
2.64060000 0.35183000 -0.00376310
1.20940000 0.21292000 0.01078700
0.52013000 0.00000000 0.18186000
1 1 1 1 1
0.23256000 1.00000000
1 1 1 1 1
0.09814100 1.00000000
1 1 1 1 1
0.03836000 1.00000000
1 1 1 1 1
0.01456000 1.00000000
1 2 2 1 1
6.66000000 1.00000000
1 2 2 1 1
1.75000000 1.00000000
1 2 2 1 1
0.52000000 1.00000000
1 2 2 1 1
0.19000000 1.00000000
1 2 2 1 1
0.04368000 1.00000000
1 3 3 1 1
1.15000000 1.00000000
1 3 3 1 1
0.38000000 1.00000000
1 3 3 1 1
0.05824000 1.00000000
1 4 4 1 1
0.65000000 1.00000000
1 4 4 1 1
0.07280000 1.00000000
# PHOSPHOROUS
P aug-pc-3
20
1 0 0 14 3
1063700.00000000 0.00001251 0.00000000 0.00000000
160000.00000000 0.00009667 0.00000000 0.00000000
36513.00000000 0.00050682 0.00000000 0.00000000
10359.00000000 0.00213100 -0.00000345 0.00000000
3382.80000000 0.00769250 -0.00000534 -0.00000176
1222.30000000 0.02442100 -0.00013814 -0.00001580
477.30000000 0.06812200 -0.00060882 -0.00011353
198.09000000 0.16069000 -0.00450640 -0.00067329
85.99400000 0.29867000 -0.01707100 -0.00303140
38.62700000 0.35878000 -0.05395400 -0.00922920
17.68800000 0.20616000 -0.05149400 -0.01193600
7.25510000 0.02738600 0.13758000 0.03572500
3.26990000 0.00000000 0.27525000 0.15875000
1.43130000 0.00000000 0.00000000 0.21236000
1 0 0 1 1
0.47047000 1.00000000
1 0 0 1 1
0.21289000 1.00000000
1 0 0 1 1
0.08774200 1.00000000
1 0 0 1 1
0.03340800 1.00000000
1 1 1 10 2
2762.20000000 0.00012618 0.00000000
654.78000000 0.00110480 0.00000596
212.58000000 0.00614830 -0.00000681
79.89500000 0.02630700 0.00007451
33.36600000 0.07986600 -0.00060664
14.98600000 0.18840000 -0.00126040
6.96800000 0.31362000 -0.00947190
3.28180000 0.35326000 -0.00440140
1.52470000 0.21366000 0.01246600
0.66924000 0.00000000 0.21343000
1 1 1 1 1
0.29929000 1.00000000
1 1 1 1 1
0.12811000 1.00000000
1 1 1 1 1
0.05099200 1.00000000
1 1 1 1 1
0.01880000 1.00000000
1 2 2 1 1
7.71000000 1.00000000
1 2 2 1 1
2.03000000 1.00000000
1 2 2 1 1
0.60000000 1.00000000
1 2 2 1 1
0.22000000 1.00000000
1 2 2 1 1
0.05639900 1.00000000
1 3 3 1 1
1.34000000 1.00000000
1 3 3 1 1
0.45000000 1.00000000
1 3 3 1 1
0.07519900 1.00000000
1 4 4 1 1
0.72000000 1.00000000
1 4 4 1 1
0.09399900 1.00000000
# SULFUR
S aug-pc-3
20
1 0 0 14 3
1250400.00000000 0.00001202 0.00000000 0.00000000
188080.00000000 0.00009294 0.00000000 0.00000000
42918.00000000 0.00048720 0.00000000 0.00000000
12179.00000000 0.00204790 -0.00000304 0.00000000
3978.70000000 0.00738970 -0.00000465 -0.00000231
1438.10000000 0.02348100 -0.00012316 -0.00001956
561.67000000 0.06568500 -0.00054723 -0.00014386
233.11000000 0.15597000 -0.00407020 -0.00084419
101.22000000 0.29322000 -0.01565200 -0.00386210
45.49300000 0.36011000 -0.05030900 -0.01181300
20.84700000 0.21506000 -0.05151700 -0.01611400
8.64920000 0.03078200 0.11823000 0.04149200
3.94560000 0.00000000 0.25628000 0.18517000
1.74720000 0.00000000 0.00000000 0.23963000
1 0 0 1 1
0.59953000 1.00000000
1 0 0 1 1
0.27127000 1.00000000
1 0 0 1 1
0.11080000 1.00000000
1 0 0 1 1
0.04183700 1.00000000
1 1 1 10 2
3285.80000000 0.00012062 0.00000000
778.93000000 0.00105870 0.00000424
252.76000000 0.00591910 -0.00000743
95.10000000 0.02540500 0.00002773
39.82000000 0.07785900 -0.00065028
17.92500000 0.18578000 -0.00189330
8.36990000 0.31347000 -0.01019100
3.96550000 0.35718000 -0.00762910
1.85400000 0.21179000 0.02103200
0.81971000 0.00000000 0.24347000
1 1 1 1 1
0.36117000 1.00000000
1 1 1 1 1
0.15097000 1.00000000
1 1 1 1 1
0.05962000 1.00000000
1 1 1 1 1
0.02182000 1.00000000
1 2 2 1 1
8.76000000 1.00000000
1 2 2 1 1
2.30000000 1.00000000
1 2 2 1 1
0.68000000 1.00000000
1 2 2 1 1
0.25000000 1.00000000
1 2 2 1 1
0.06546100 1.00000000
1 3 3 1 1
1.53000000 1.00000000
1 3 3 1 1
0.51000000 1.00000000
1 3 3 1 1
0.08728200 1.00000000
1 4 4 1 1
0.79000000 1.00000000
1 4 4 1 1
0.10910000 1.00000000
# CHLORINE
Cl aug-pc-3
20
1 0 0 14 3
1461100.00000000 0.00001153 0.00000000 0.00000000
219590.00000000 0.00008923 0.00000000 0.00000000
50085.00000000 0.00046811 0.00000000 0.00000000
14206.00000000 0.00196920 -0.00000271 0.00000000
4638.90000000 0.00711120 -0.00000432 -0.00000287
1676.30000000 0.02262500 -0.00010907 -0.00002495
654.51000000 0.06348800 -0.00048853 -0.00018272
271.53000000 0.15173000 -0.00363270 -0.00108210
117.87000000 0.28826000 -0.01414200 -0.00498460
52.98400000 0.36113000 -0.04616700 -0.01541400
24.29200000 0.22303000 -0.05010700 -0.02177400
10.18400000 0.03403100 0.09999900 0.04888100
4.69280000 0.00000000 0.23750000 0.21808000
2.09740000 0.00000000 0.00000000 0.27412000
1 0 0 1 1
0.74867000 1.00000000
1 0 0 1 1
0.33613000 1.00000000
1 0 0 1 1
0.13573000 1.00000000
1 0 0 1 1
0.05071100 1.00000000
1 1 1 10 2
3845.70000000 0.00011653 0.00000000
911.23000000 0.00102500 0.00000358
295.64000000 0.00574810 -0.00000778
111.40000000 0.02470000 0.00000677
46.76700000 0.07626300 -0.00069394
21.10600000 0.18343000 -0.00225630
9.90580000 0.31219000 -0.01101800
4.73470000 0.35836000 -0.00936630
2.23640000 0.21176000 0.02517100
1.00710000 0.00000000 0.25574000
1 1 1 1 1
0.44369000 1.00000000
1 1 1 1 1
0.18488000 1.00000000
1 1 1 1 1
0.07326800 1.00000000
1 1 1 1 1
0.02690400 1.00000000
1 2 2 1 1
9.81000000 1.00000000
1 2 2 1 1
2.58000000 1.00000000
1 2 2 1 1
0.76000000 1.00000000
1 2 2 1 1
0.28000000 1.00000000
1 2 2 1 1
0.08071100 1.00000000
1 3 3 1 1
1.72000000 1.00000000
1 3 3 1 1
0.57000000 1.00000000
1 3 3 1 1
0.10761000 1.00000000
1 4 4 1 1
0.86000000 1.00000000
1 4 4 1 1
0.13452000 1.00000000
# ARGON
Ar aug-pc-3
20
1 0 0 14 3
1702200.00000000 0.00000551 0.00000000 0.00000000
254910.00000000 0.00004283 0.00000000 0.00000000
58011.00000000 0.00022523 0.00000000 0.00000000
16431.00000000 0.00094887 -0.00000120 0.00000000
5360.50000000 0.00343160 -0.00000200 -0.00000162
1935.40000000 0.01093900 -0.00004943 -0.00001423
755.09000000 0.03079100 -0.00022448 -0.00010427
313.08000000 0.07398700 -0.00166520 -0.00062078
135.88000000 0.14187000 -0.00657890 -0.00288130
61.09200000 0.18089000 -0.02173400 -0.00902010
28.02400000 0.11508000 -0.02485100 -0.01322600
11.86000000 0.01857900 0.04358600 0.02632900
5.51170000 0.00000000 0.11336000 0.12105000
2.48220000 0.00000000 0.00000000 0.15170000
1 0 0 1 1
0.91761000 1.00000000
1 0 0 1 1
0.40703000 1.00000000
1 0 0 1 1
0.16238000 1.00000000
1 0 0 1 1
0.05999000 1.00000000
1 1 1 10 2
4415.50000000 0.00005728 0.00000000
1046.30000000 0.00050427 0.00000148
339.54000000 0.00283210 -0.00000423
128.10000000 0.01218600 -0.00000694
53.82300000 0.03792400 -0.00037331
24.30700000 0.09176200 -0.00132140
11.44000000 0.15656000 -0.00599320
5.51320000 0.17875000 -0.00517140
2.63310000 0.10447000 0.01411000
1.21090000 0.00000000 0.13276000
1 1 1 1 1
0.53411000 1.00000000
1 1 1 1 1
0.22314000 1.00000000
1 1 1 1 1
0.08879200 1.00000000
1 1 1 1 1
0.03273000 1.00000000
1 2 2 1 1
10.86000000 1.00000000
1 2 2 1 1
2.86000000 1.00000000
1 2 2 1 1
0.84000000 1.00000000
1 2 2 1 1
0.31000000 1.00000000
1 2 2 1 1
0.09819000 1.00000000
1 3 3 1 1
1.91000000 1.00000000
1 3 3 1 1
0.63000000 1.00000000
1 3 3 1 1
0.13090000 1.00000000
1 4 4 1 1
0.93000000 1.00000000
1 4 4 1 1
0.16360000 1.00000000
# aug-pc-4 EMSL Basis Set Exchange Library 6/6/08 12:18 AM
# Elements References
# -------- ----------
# H C N O F: Frank Jensen, Polarization consistent basis sets: Principles, J. Chem. Phys. 115, 9113 (2001).
# H C N O F: Frank Jensen, Polarization consistent basis sets. II. Estimating the Kohn-Sham basis set limit, J. Chem. Phys. 116, 7372 (2002).
# Si P S Cl: Frank Jensen, Trygve Helgaker, Polarization consistent basis sets. V. The elements Si-Cl, J. Chem. Phys. 121, 3463 (2004).
# He Li Be B Ne Na Mg Al Ar: Frank Jensen, Polarization consistent basis sets. VI. The elements He, Li, Be, B, Ne, Na, Mg, Al, Ar, J. Phys. Chem. A 000, 000 (2007).
# H C N O F: Frank Jensen, Polarization consistent basis sets. III. The importance of diffuse functions, J. Chem. Phys. 117, 9234 (2002).
#
# HYDROGEN
H aug-pc-4
24
1 0 0 5 1
3079.70000000 0.00023473
461.52000000 0.00182450
105.06000000 0.00959330
29.76400000 0.04046100
9.71830000 0.14607000
1 0 0 1 1
3.51790000 1.00000000
1 0 0 1 1
1.37700000 1.00000000
1 0 0 1 1
0.56831000 1.00000000
1 0 0 1 1
0.24341000 1.00000000
1 0 0 1 1
0.10505000 1.00000000
1 0 0 1 1
0.04419800 1.00000000
1 0 0 1 1
0.01713100 1.00000000
1 1 1 1 1
30.00000000 1.00000000
1 1 1 1 1
6.60000000 1.00000000
1 1 1 1 1
2.10000000 1.00000000
1 1 1 1 1
0.95000000 1.00000000
1 1 1 1 1
0.45000000 1.00000000
1 1 1 1 1
0.15000000 1.00000000
1 1 1 1 1
0.05139300 1.00000000
1 2 2 1 1
2.10000000 1.00000000
1 2 2 1 1
0.70000000 1.00000000
1 2 2 1 1
0.30000000 1.00000000
1 2 2 1 1
0.06852400 1.00000000
1 3 3 1 1
2.50000000 1.00000000
1 3 3 1 1
0.90000000 1.00000000
1 3 3 1 1
0.08565600 1.00000000
1 4 4 1 1
3.20000000 1.00000000
1 4 4 1 1
0.10279000 1.00000000
# HELIUM
He aug-pc-4
24
1 0 0 5 1
8780.20000000 0.00146640
1315.60000000 0.01139500
299.46000000 0.05981900
84.83300000 0.25089000
27.69100000 0.89135000
1 0 0 1 1
10.00800000 1.00000000
1 0 0 1 1
3.89240000 1.00000000
1 0 0 1 1
1.58190000 1.00000000
1 0 0 1 1
0.65698000 1.00000000
1 0 0 1 1
0.26459000 1.00000000
1 0 0 1 1
0.10585000 1.00000000
1 0 0 1 1
0.03920000 1.00000000
1 1 1 1 1
40.50000000 1.00000000
1 1 1 1 1
8.90000000 1.00000000
1 1 1 1 1
2.85000000 1.00000000
1 1 1 1 1
1.30000000 1.00000000
1 1 1 1 1
0.60000000 1.00000000
1 1 1 1 1
0.20000000 1.00000000
1 1 1 1 1
0.11760000 1.00000000
1 2 2 1 1
3.70000000 1.00000000
1 2 2 1 1
1.20000000 1.00000000
1 2 2 1 1
0.50000000 1.00000000
1 2 2 1 1
0.15680000 1.00000000
1 3 3 1 1
4.10000000 1.00000000
1 3 3 1 1
1.50000000 1.00000000
1 3 3 1 1
0.19600000 1.00000000
1 4 4 1 1
4.65000000 1.00000000
1 4 4 1 1
0.23520000 1.00000000
# LITHIUM
Li aug-pc-4
22
1 0 0 13 2
70681.00000000 0.00000544 0.00000000
13594.00000000 0.00003328 -0.00000011
3100.40000000 0.00019175 0.00000017
826.46000000 0.00089686 -0.00000357
253.76000000 0.00344770 0.00000859
88.45100000 0.01143500 -0.00005557
34.49300000 0.03095700 0.00028213
14.83100000 0.07323700 -0.00045594
6.92990000 0.12668000 0.00524910
3.46780000 0.21423000 -0.00487050
1.83160000 0.17857000 0.04683100
1.00630000 0.28492000 -0.03228200
0.56678000 0.00000000 0.10296000
1 0 0 1 1
0.32254000 1.00000000
1 0 0 1 1
0.18277000 1.00000000
1 0 0 1 1
0.10164000 1.00000000
1 0 0 1 1
0.05466600 1.00000000
1 0 0 1 1
0.02802500 1.00000000
1 0 0 1 1
0.01349700 1.00000000
1 0 0 1 1
0.00593000 1.00000000
1 1 1 5 1
28.50000000 0.00036754
6.64000000 0.00322359
1.92000000 0.01432120
0.77000000 0.03648140
0.32000000 0.07577460
1 1 1 1 1
0.15000000 1.00000000
1 1 1 1 1
0.06600000 1.00000000
1 1 1 1 1
0.02500000 1.00000000
1 1 1 1 1
0.00830000 1.00000000
1 2 2 1 1
1.75000000 1.00000000
1 2 2 1 1
0.30000000 1.00000000
1 2 2 1 1
0.11000000 1.00000000
1 2 2 1 1
0.02372000 1.00000000
1 3 3 1 1
0.50000000 1.00000000
1 3 3 1 1
0.20000000 1.00000000
1 3 3 1 1
0.02965000 1.00000000
1 4 4 1 1
0.55000000 1.00000000
1 4 4 1 1
0.03558000 1.00000000
# BERYLLIUM
Be aug-pc-4
22
1 0 0 13 2
139330.00000000 0.00000244 0.00000000
26774.00000000 0.00001494 -0.00000040
6112.00000000 0.00008580 0.00000060
1632.90000000 0.00040022 -0.00001224
503.03000000 0.00152890 0.00003235
176.03000000 0.00505860 -0.00017006
68.93900000 0.01364400 0.00113620
29.76800000 0.03273000 -0.00064192
13.96300000 0.05754600 0.02159000
7.00900000 0.10067000 0.00042561
3.70940000 0.08634800 0.18149000
2.03920000 0.12653000 0.01235200
1.14720000 0.00000000 0.38475000
1 0 0 1 1
0.65070000 1.00000000
1 0 0 1 1
0.36659000 1.00000000
1 0 0 1 1
0.20211000 1.00000000
1 0 0 1 1
0.10742000 1.00000000
1 0 0 1 1
0.05423100 1.00000000
1 0 0 1 1
0.02561900 1.00000000
1 0 0 1 1
0.01106000 1.00000000
1 1 1 5 1
45.70000000 0.00065877
10.60000000 0.00573382
3.08000000 0.02784590
1.23000000 0.05643490
0.51000000 0.17616700
1 1 1 1 1
0.23000000 1.00000000
1 1 1 1 1
0.10600000 1.00000000
1 1 1 1 1
0.04000000 1.00000000
1 1 1 1 1
0.01333000 1.00000000
1 2 2 1 1
3.35000000 1.00000000
1 2 2 1 1
0.57000000 1.00000000
1 2 2 1 1
0.21000000 1.00000000
1 2 2 1 1
0.04424000 1.00000000
1 3 3 1 1
0.75000000 1.00000000
1 3 3 1 1
0.30000000 1.00000000
1 3 3 1 1
0.05530000 1.00000000
1 4 4 1 1
0.80000000 1.00000000
1 4 4 1 1
0.06636000 1.00000000
# BORON
B aug-pc-4
32
1 0 0 12 2
742500.00000000 0.00000122 0.00000000
110930.00000000 0.00000944 0.00000000
25203.00000000 0.00005028 0.00000000
7129.30000000 0.00020962 0.00000231
2324.70000000 0.00077739 -0.00000366
839.05000000 0.00247190 0.00004948
327.79000000 0.00746650 0.00001943
136.72000000 0.01909500 0.00110270
60.29400000 0.04670600 0.00268300
27.73100000 0.08501500 0.02218600
12.99200000 0.14297000 0.06084500
6.25510000 0.00000000 0.28114000
1 0 0 1 1
3.14720000 1.00000000
1 0 0 1 1
1.56270000 1.00000000
1 0 0 1 1
0.74066000 1.00000000
1 0 0 1 1
0.31290000 1.00000000
1 0 0 1 1
0.13142000 1.00000000
1 0 0 1 1
0.05470700 1.00000000
1 0 0 1 1
0.02103000 1.00000000
1 1 1 5 1
227.84000000 0.00112430
53.92200000 0.00973930
17.04800000 0.05453600
6.00200000 0.23171000
2.60660000 0.49931000
1 1 1 1 1
1.19620000 1.00000000
1 1 1 1 1
0.56967000 1.00000000
1 1 1 1 1
0.27377000 1.00000000
1 1 1 1 1
0.12880000 1.00000000
1 1 1 1 1
0.05965300 1.00000000
1 1 1 1 1
0.02619000 1.00000000
1 1 1 1 1
0.01057000 1.00000000
1 2 2 1 1
5.30000000 1.00000000
1 2 2 1 1
1.90000000 1.00000000
1 2 2 1 1
0.75000000 1.00000000
1 2 2 1 1
0.35000000 1.00000000
1 2 2 1 1
0.16000000 1.00000000
1 2 2 1 1
0.06000000 1.00000000
1 2 2 1 1
0.03000000 1.00000000
1 3 3 1 1
1.90000000 1.00000000
1 3 3 1 1
0.80000000 1.00000000
1 3 3 1 1
0.35000000 1.00000000
1 3 3 1 1
0.04228000 1.00000000
1 4 4 1 1
1.65000000 1.00000000
1 4 4 1 1
0.70000000 1.00000000
1 4 4 1 1
0.05285000 1.00000000
1 5 5 1 1
1.75000000 1.00000000
1 5 5 1 1
0.06341000 1.00000000
# CARBON
C aug-pc-4
32
1 0 0 12 2
527780.00000000 0.00000297 0.00000000
79105.00000000 0.00002316 0.00000000
18006.00000000 0.00012089 0.00000036
5100.80000000 0.00051490 -0.00000359
1664.70000000 0.00184580 0.00001809
601.66000000 0.00602860 0.00000125
235.40000000 0.01702300 0.00071075
98.26300000 0.04407700 0.00253460
43.26900000 0.08906100 0.01993400
19.85800000 0.14817000 0.06504700
9.56920000 0.06143600 0.27000000
4.93730000 0.00000000 0.32854000
1 0 0 1 1
2.66870000 1.00000000
1 0 0 1 1
1.46740000 1.00000000
1 0 0 1 1
0.63863000 1.00000000
1 0 0 1 1
0.30240000 1.00000000
1 0 0 1 1
0.14116000 1.00000000
1 0 0 1 1
0.06374900 1.00000000
1 0 0 1 1
0.02645200 1.00000000
1 1 1 5 1
382.21000000 0.00098484
90.48900000 0.00858470
28.87100000 0.04827200
10.38500000 0.20454000
4.49720000 0.49867000
1 1 1 1 1
2.02740000 1.00000000
1 1 1 1 1
0.95154000 1.00000000
1 1 1 1 1
0.44815000 1.00000000
1 1 1 1 1
0.20721000 1.00000000
1 1 1 1 1
0.09487000 1.00000000
1 1 1 1 1
0.04084300 1.00000000
1 1 1 1 1
0.01620700 1.00000000
1 2 2 1 1
8.40000000 1.00000000
1 2 2 1 1
3.00000000 1.00000000
1 2 2 1 1
1.20000000 1.00000000
1 2 2 1 1
0.55000000 1.00000000
1 2 2 1 1
0.25000000 1.00000000
1 2 2 1 1
0.10000000 1.00000000
1 2 2 1 1
0.04862200 1.00000000
1 3 3 1 1
2.10000000 1.00000000
1 3 3 1 1
0.90000000 1.00000000
1 3 3 1 1
0.40000000 1.00000000
1 3 3 1 1
0.06483000 1.00000000
1 4 4 1 1
2.10000000 1.00000000
1 4 4 1 1
0.90000000 1.00000000
1 4 4 1 1
0.08103700 1.00000000
1 5 5 1 1
1.85000000 1.00000000
1 5 5 1 1
0.09724400 1.00000000
# NITROGEN
N aug-pc-4
32
1 0 0 12 2
894760.00000000 0.00000226 0.00000000
134830.00000000 0.00001754 0.00000000
30808.00000000 0.00009117 0.00000000
8751.50000000 0.00038740 -0.00000321
2862.00000000 0.00138700 0.00001370
1035.30000000 0.00455030 -0.00001486
404.73000000 0.01300900 0.00048102
168.33000000 0.03469600 0.00153840
73.69500000 0.07480400 0.01355500
33.75300000 0.13457000 0.04731100
16.15700000 0.11672000 0.20160000
7.96880000 0.00000000 0.40713000
1 0 0 1 1
3.95210000 1.00000000
1 0 0 1 1
1.94540000 1.00000000
1 0 0 1 1
0.92929000 1.00000000
1 0 0 1 1
0.44085000 1.00000000
1 0 0 1 1
0.20340000 1.00000000
1 0 0 1 1
0.09122600 1.00000000
1 0 0 1 1
0.03754200 1.00000000
1 1 1 5 1
566.23000000 0.00092433
134.10000000 0.00808980
43.01300000 0.04546300
15.61200000 0.19622000
6.64270000 0.51754000
1 1 1 1 1
2.97480000 1.00000000
1 1 1 1 1
1.38850000 1.00000000
1 1 1 1 1
0.65012000 1.00000000
1 1 1 1 1
0.30028000 1.00000000
1 1 1 1 1
0.13620000 1.00000000
1 1 1 1 1
0.05784500 1.00000000
1 1 1 1 1
0.02268400 1.00000000
1 2 2 1 1
12.80000000 1.00000000
1 2 2 1 1
4.40000000 1.00000000
1 2 2 1 1
1.75000000 1.00000000
1 2 2 1 1
0.80000000 1.00000000
1 2 2 1 1
0.37000000 1.00000000
1 2 2 1 1
0.15000000 1.00000000
1 2 2 1 1
0.06805300 1.00000000
1 3 3 1 1
2.30000000 1.00000000
1 3 3 1 1
1.00000000 1.00000000
1 3 3 1 1
0.45000000 1.00000000
1 3 3 1 1
0.09073700 1.00000000
1 4 4 1 1
2.55000000 1.00000000
1 4 4 1 1
1.10000000 1.00000000
1 4 4 1 1
0.11342000 1.00000000
1 5 5 1 1
1.95000000 1.00000000
1 5 5 1 1
0.13611000 1.00000000
# OXYGEN
O aug-pc-4
32
1 0 0 12 2
1259700.00000000 0.00000207 0.00000000
190110.00000000 0.00001596 0.00000000
43449.00000000 0.00008333 0.00000000
12342.00000000 0.00035212 -0.00000088
4035.00000000 0.00127090 0.00000749
1459.70000000 0.00413240 0.00001892
570.66000000 0.01197000 0.00035166
237.50000000 0.03156100 0.00170470
104.11000000 0.06996000 0.01141200
47.58100000 0.12702000 0.04602500
22.54600000 0.11899000 0.19140000
11.09300000 0.00000000 0.40260000
1 0 0 1 1
5.54090000 1.00000000
1 0 0 1 1
2.77940000 1.00000000
1 0 0 1 1
1.28370000 1.00000000
1 0 0 1 1
0.59649000 1.00000000
1 0 0 1 1
0.27057000 1.00000000
1 0 0 1 1
0.12028000 1.00000000
1 0 0 1 1
0.04909400 1.00000000
1 1 1 5 1
708.61000000 0.00104560
167.86000000 0.00912920
53.96700000 0.05097700
19.80700000 0.21599000
8.38320000 0.58777000
1 1 1 1 1
3.74470000 1.00000000
1 1 1 1 1
1.73220000 1.00000000
1 1 1 1 1
0.79977000 1.00000000
1 1 1 1 1
0.36323000 1.00000000
1 1 1 1 1
0.15963000 1.00000000
1 1 1 1 1
0.06566400 1.00000000
1 1 1 1 1
0.02496700 1.00000000
1 2 2 1 1
18.20000000 1.00000000
1 2 2 1 1
6.00000000 1.00000000
1 2 2 1 1
2.40000000 1.00000000
1 2 2 1 1
1.10000000 1.00000000
1 2 2 1 1
0.50000000 1.00000000
1 2 2 1 1
0.20000000 1.00000000
1 2 2 1 1
0.07490200 1.00000000
1 3 3 1 1
2.60000000 1.00000000
1 3 3 1 1
1.15000000 1.00000000
1 3 3 1 1
0.50000000 1.00000000
1 3 3 1 1
0.09987000 1.00000000
1 4 4 1 1
3.05000000 1.00000000
1 4 4 1 1
1.30000000 1.00000000
1 4 4 1 1
0.12484000 1.00000000
1 5 5 1 1
2.05000000 1.00000000
1 5 5 1 1
0.14980000 1.00000000
# FLUORINE
F aug-pc-4
32
1 0 0 12 2
1856000.00000000 0.00000172 0.00000000
280070.00000000 0.00001324 0.00000000
64078.00000000 0.00006902 0.00000000
18216.00000000 0.00029162 -0.00000081
5957.80000000 0.00105220 0.00000585
2155.00000000 0.00343010 0.00001118
841.96000000 0.00997250 0.00026452
349.82000000 0.02662500 0.00124470
152.79000000 0.06039700 0.00880460
69.36700000 0.11468000 0.03666600
32.57400000 0.11487000 0.16212000
15.88900000 0.00000000 0.37403000
1 0 0 1 1
7.86510000 1.00000000
1 0 0 1 1
3.91990000 1.00000000
1 0 0 1 1
1.78610000 1.00000000
1 0 0 1 1
0.82065000 1.00000000
1 0 0 1 1
0.36937000 1.00000000
1 0 0 1 1
0.16198000 1.00000000
1 0 0 1 1
0.06531300 1.00000000
1 1 1 5 1
917.89000000 0.00104500
217.41000000 0.00914290
69.93900000 0.05122700
25.83100000 0.21558000
10.96900000 0.59660000
1 1 1 1 1
4.92150000 1.00000000
1 1 1 1 1
2.28390000 1.00000000
1 1 1 1 1
1.05790000 1.00000000
1 1 1 1 1
0.48135000 1.00000000
1 1 1 1 1
0.20902000 1.00000000
1 1 1 1 1
0.08555600 1.00000000
1 1 1 1 1
0.03240800 1.00000000
1 2 2 1 1
25.50000000 1.00000000
1 2 2 1 1
8.00000000 1.00000000
1 2 2 1 1
3.20000000 1.00000000
1 2 2 1 1
1.45000000 1.00000000
1 2 2 1 1
0.65000000 1.00000000
1 2 2 1 1
0.25000000 1.00000000
1 2 2 1 1
0.09722300 1.00000000
1 3 3 1 1
3.10000000 1.00000000
1 3 3 1 1
1.35000000 1.00000000
1 3 3 1 1
0.60000000 1.00000000
1 3 3 1 1
0.12963000 1.00000000
1 4 4 1 1
3.60000000 1.00000000
1 4 4 1 1
1.55000000 1.00000000
1 4 4 1 1
0.16204000 1.00000000
1 5 5 1 1
2.15000000 1.00000000
1 5 5 1 1
0.19445000 1.00000000
# NEON
Ne aug-pc-4
32
1 0 0 12 2
2522600.00000000 0.00000767 0.00000000
377060.00000000 0.00005983 0.00000000
85713.00000000 0.00031441 0.00000000
24261.00000000 0.00133260 -0.00000020
7911.70000000 0.00483320 0.00000212
2855.50000000 0.01576300 0.00000758
1113.60000000 0.04612300 0.00011055
461.89000000 0.12339000 0.00058283
201.35000000 0.28428000 0.00387530
91.19800000 0.54569000 0.01708600
42.68000000 0.58141000 0.07497800
20.74200000 0.00000000 0.18391000
1 0 0 1 1
10.24900000 1.00000000
1 0 0 1 1
5.10130000 1.00000000
1 0 0 1 1
2.30310000 1.00000000
1 0 0 1 1
1.05310000 1.00000000
1 0 0 1 1
0.47222000 1.00000000
1 0 0 1 1
0.20466000 1.00000000
1 0 0 1 1
0.08164000 1.00000000
1 1 1 5 1
1169.90000000 0.00051064
277.11000000 0.00447380
89.26400000 0.02511000
33.10000000 0.10593000
14.03100000 0.29958000
1 1 1 1 1
6.29850000 1.00000000
1 1 1 1 1
2.92340000 1.00000000
1 1 1 1 1
1.35370000 1.00000000
1 1 1 1 1
0.61362000 1.00000000
1 1 1 1 1
0.26362000 1.00000000
1 1 1 1 1
0.10755000 1.00000000
1 1 1 1 1
0.04057000 1.00000000
1 2 2 1 1
32.00000000 1.00000000
1 2 2 1 1
10.10000000 1.00000000
1 2 2 1 1
4.00000000 1.00000000
1 2 2 1 1
1.85000000 1.00000000
1 2 2 1 1
0.80000000 1.00000000
1 2 2 1 1
0.30000000 1.00000000
1 2 2 1 1
0.12710000 1.00000000
1 3 3 1 1
3.60000000 1.00000000
1 3 3 1 1
1.55000000 1.00000000
1 3 3 1 1
0.70000000 1.00000000
1 3 3 1 1
0.16230000 1.00000000
1 4 4 1 1
4.20000000 1.00000000
1 4 4 1 1
1.80000000 1.00000000
1 4 4 1 1
0.20280000 1.00000000
1 5 5 1 1
2.25000000 1.00000000
1 5 5 1 1
0.24340000 1.00000000
# SODIUM
Na aug-pc-4
21
1 0 0 17 3
1918700.00000000 0.00000274 0.00000000 0.00000000
287270.00000000 0.00002133 0.00000000 0.00000000
65382.00000000 0.00011221 0.00000000 0.00000000
18523.00000000 0.00047369 0.00000000 0.00000000
6045.40000000 0.00172350 0.00000000 -0.00000144
2184.20000000 0.00559140 -0.00001790 -0.00001306
853.11000000 0.01646100 -0.00006498 -0.00009742
354.69000000 0.04377600 -0.00060909 -0.00063787
155.33000000 0.10266000 -0.00260940 -0.00333940
71.23400000 0.20074000 -0.01329500 -0.01514500
33.83500000 0.30952000 -0.03986700 -0.04907900
16.34900000 0.30826000 -0.09610800 -0.10865000
8.00820000 0.14855000 -0.07047900 -0.08852700
3.67130000 0.01711300 0.24565000 0.29366000
1.71180000 -0.00155410 0.55362000 0.47915000
0.79147000 0.00000000 0.45869000 0.15680000
0.35479000 0.00000000 0.00000000 -0.57853000
1 0 0 1 1
0.09066400 1.00000000
1 0 0 1 1
0.04431300 1.00000000
1 0 0 1 1
0.02194800 1.00000000
1 0 0 1 1
0.01082100 1.00000000
1 0 0 1 1
0.00485700 1.00000000
1 1 1 11 1
3044.20000000 0.00002935
720.02000000 0.00026100
234.42000000 0.00148190
89.66600000 0.00648150
36.69500000 0.02480300
16.25600000 0.06595400
7.65930000 0.14794000
3.71250000 0.24400000
1.79920000 0.30244000
0.86288000 0.27557000
0.40104000 0.16219000
1 1 1 1 1
0.17759000 1.00000000
1 1 1 1 1
0.08070000 1.00000000
1 1 1 1 1
0.03670000 1.00000000
1 1 1 1 1
0.01670000 1.00000000
1 1 1 1 1
0.00697000 1.00000000
1 2 2 1 1
2.35000000 1.00000000
1 2 2 1 1
0.56000000 1.00000000
1 2 2 1 1
0.14000000 1.00000000
1 2 2 1 1
0.01943000 1.00000000
1 3 3 1 1
1.08000000 1.00000000
1 3 3 1 1
0.24000000 1.00000000
1 3 3 1 1
0.02428000 1.00000000
1 4 4 1 1
0.30000000 1.00000000
1 4 4 1 1
0.02914000 1.00000000
# MAGNESIUM
Mg aug-pc-4
21
1 0 0 17 3
3199100.00000000 0.00000090 0.00000000 0.00000000
479000.00000000 0.00000701 0.00000000 0.00000000
109010.00000000 0.00003689 0.00000000 0.00000000
30878.00000000 0.00015584 0.00000000 0.00000000
10075.00000000 0.00056784 0.00000000 0.00000000
3637.90000000 0.00184930 -0.00000336 0.00000000
1419.50000000 0.00548860 -0.00001119 0.00000139
589.35000000 0.01487100 -0.00011126 0.00001097
257.53000000 0.03631500 -0.00050000 0.00005638
117.17000000 0.07751300 -0.00266410 0.00026010
54.76200000 0.13593000 -0.00983480 0.00092696
26.28800000 0.16490000 -0.02596400 0.00140020
12.86000000 0.11240000 -0.03988900 0.00021032
6.26040000 0.02650100 0.02928600 -0.00139360
2.85140000 0.00006822 0.16700000 0.06338500
1.30580000 0.00000000 0.15689000 0.35178000
0.58331000 0.00000000 0.00000000 0.45980000
1 0 0 1 1
0.16849000 1.00000000
1 0 0 1 1
0.08564600 1.00000000
1 0 0 1 1
0.04507700 1.00000000
1 0 0 1 1
0.02193400 1.00000000
1 0 0 1 1
0.00972700 1.00000000
1 1 1 11 1
4157.80000000 0.00001234
984.53000000 0.00010978
320.09000000 0.00063086
121.73000000 0.00283310
49.89200000 0.01077300
22.54200000 0.02877200
10.74900000 0.06653700
5.28990000 0.11557000
2.59960000 0.15417000
1.25180000 0.14665000
0.59246000 0.08190400
1 1 1 1 1
0.26941000 1.00000000
1 1 1 1 1
0.12250000 1.00000000
1 1 1 1 1
0.05570000 1.00000000
1 1 1 1 1
0.02530000 1.00000000
1 1 1 1 1
0.01054000 1.00000000
1 2 2 1 1
3.36000000 1.00000000
1 2 2 1 1
0.80000000 1.00000000
1 2 2 1 1
0.20000000 1.00000000
1 2 2 1 1
0.03891000 1.00000000
1 3 3 1 1
1.35000000 1.00000000
1 3 3 1 1
0.30000000 1.00000000
1 3 3 1 1
0.04864000 1.00000000
1 4 4 1 1
0.35000000 1.00000000
1 4 4 1 1
0.05836000 1.00000000
# ALUMINUM
Al aug-pc-4
28
1 0 0 17 3
3845200.00000000 0.00000175 0.00000000 0.00000000
575260.00000000 0.00001365 0.00000000 0.00000000
130860.00000000 0.00007187 0.00000000 0.00000000
37063.00000000 0.00030355 0.00000000 0.00000000
12094.00000000 0.00110600 0.00000000 -0.00000109
4366.80000000 0.00360350 -0.00001133 -0.00001050
1703.60000000 0.01070200 -0.00006005 -0.00007868
707.13000000 0.02903600 -0.00046344 -0.00052023
308.97000000 0.07104500 -0.00237800 -0.00291520
140.71000000 0.15195000 -0.01184200 -0.01384800
65.91700000 0.26792000 -0.04567500 -0.05496800
31.73000000 0.32914000 -0.11864000 -0.13850000
15.58700000 0.22998000 -0.19088000 -0.22663000
7.63820000 0.05743300 0.12421000 0.15454000
3.54540000 0.00040260 0.72353000 0.75844000
1.66790000 0.00000000 0.75665000 0.53134000
0.76939000 0.00000000 0.00000000 -0.50362000
1 0 0 1 1
0.27917000 1.00000000
1 0 0 1 1
0.14016000 1.00000000
1 0 0 1 1
0.07033600 1.00000000
1 0 0 1 1
0.03366000 1.00000000
1 0 0 1 1
0.01470000 1.00000000
1 1 1 12 2
5687.30000000 0.00001998 0.00000000
1345.20000000 0.00017728 0.00001010
436.38000000 0.00103710 0.00000000
165.45000000 0.00470060 0.00022858
68.61900000 0.01742700 -0.00026528
31.87500000 0.04664300 0.00155100
15.43200000 0.11224000 -0.00904470
7.75700000 0.20457000 -0.00361670
3.92560000 0.29828000 -0.07048600
1.97640000 0.30142000 -0.01171600
0.99918000 0.18905000 0.04407300
0.50630000 0.00000000 0.55310000
1 1 1 1 1
0.25847000 1.00000000
1 1 1 1 1
0.11566000 1.00000000
1 1 1 1 1
0.05104800 1.00000000
1 1 1 1 1
0.02120000 1.00000000
1 1 1 1 1
0.00812900 1.00000000
1 2 2 1 1
17.81000000 1.00000000
1 2 2 1 1
5.09000000 1.00000000
1 2 2 1 1
1.75000000 1.00000000
1 2 2 1 1
0.63000000 1.00000000
1 2 2 1 1
0.27000000 1.00000000
1 2 2 1 1
0.11000000 1.00000000
1 2 2 1 1
0.02439000 1.00000000
1 3 3 1 1
2.17000000 1.00000000
1 3 3 1 1
0.51000000 1.00000000
1 3 3 1 1
0.21000000 1.00000000
1 3 3 1 1
0.03252000 1.00000000
1 4 4 1 1
1.14000000 1.00000000
1 4 4 1 1
0.38000000 1.00000000
1 4 4 1 1
0.04064000 1.00000000
1 5 5 1 1
0.69000000 1.00000000
1 5 5 1 1
0.04877000 1.00000000
# SILICON
Si aug-pc-4
28
1 0 0 17 3
4615800.00000000 0.00000166 0.00000000 0.00000000
719010.00000000 0.00001213 0.00000000 0.00000000
169990.00000000 0.00006097 0.00000000 0.00000000
49400.00000000 0.00025124 0.00000000 0.00000000
16385.00000000 0.00090088 -0.00000095 0.00000000
5985.40000000 0.00290390 -0.00000194 -0.00000381
2354.10000000 0.00858520 -0.00004218 -0.00002900
981.40000000 0.02342100 -0.00020469 -0.00018868
428.90000000 0.05842200 -0.00142610 -0.00109670
194.54000000 0.12977000 -0.00637950 -0.00533750
90.77700000 0.24037000 -0.02866400 -0.02274900
43.71500000 0.32480000 -0.07569500 -0.06293600
21.49100000 0.26684000 -0.15473000 -0.12525000
10.66900000 0.09132400 0.01591300 0.00521670
4.88820000 0.00534240 0.46344000 0.43080000
2.33610000 0.00000000 0.60218000 0.71833000
1.09670000 0.00000000 0.00000000 0.38360000
1 0 0 1 1
0.42312000 1.00000000
1 0 0 1 1
0.24276000 1.00000000
1 0 0 1 1
0.11703000 1.00000000
1 0 0 1 1
0.05286100 1.00000000
1 0 0 1 1
0.02189700 1.00000000
1 1 1 12 2
6453.30000000 0.00002165 0.00000000
1533.90000000 0.00019162 0.00000096
498.38000000 0.00111430 -0.00000017
188.98000000 0.00508300 0.00001992
77.88700000 0.01926900 -0.00003897
35.51400000 0.05309100 0.00006333
17.01600000 0.12639000 -0.00140570
8.49770000 0.22312000 -0.00120800
4.35440000 0.29854000 -0.01139000
2.25750000 0.28651000 0.00460790
1.15970000 0.17168000 -0.00057688
0.59343000 0.00000000 0.13174000
1 1 1 1 1
0.29012000 1.00000000
1 1 1 1 1
0.13825000 1.00000000
1 1 1 1 1
0.06459400 1.00000000
1 1 1 1 1
0.02835400 1.00000000
1 1 1 1 1
0.01144200 1.00000000
1 2 2 1 1
19.52000000 1.00000000
1 2 2 1 1
5.58000000 1.00000000
1 2 2 1 1
1.92000000 1.00000000
1 2 2 1 1
0.69000000 1.00000000
1 2 2 1 1
0.29900000 1.00000000
1 2 2 1 1
0.12500000 1.00000000
1 2 2 1 1
0.03432600 1.00000000
1 3 3 1 1
2.64000000 1.00000000
1 3 3 1 1
0.62000000 1.00000000
1 3 3 1 1
0.26000000 1.00000000
1 3 3 1 1
0.04576800 1.00000000
1 4 4 1 1
1.35000000 1.00000000
1 4 4 1 1
0.45000000 1.00000000
1 4 4 1 1
0.05721100 1.00000000
1 5 5 1 1
0.78000000 1.00000000
1 5 5 1 1
0.06865300 1.00000000
# PHOSPHOROUS
P aug-pc-4
28
1 0 0 17 3
5262500.00000000 0.00000167 0.00000000 0.00000000
822130.00000000 0.00001221 0.00000000 0.00000000
194250.00000000 0.00006144 0.00000000 0.00000000
56424.00000000 0.00025322 0.00000000 0.00000000
18716.00000000 0.00090752 -0.00000088 0.00000000
6839.30000000 0.00292300 -0.00000120 -0.00000486
2693.10000000 0.00861380 -0.00003678 -0.00003786
1126.50000000 0.02332900 -0.00016467 -0.00024017
495.21000000 0.05764100 -0.00118610 -0.00138650
226.38000000 0.12694000 -0.00509360 -0.00661190
106.62000000 0.23408000 -0.02293900 -0.02784700
51.90500000 0.31805000 -0.05950300 -0.07656600
25.85100000 0.27002000 -0.12532000 -0.15527000
13.02200000 0.10197000 -0.00340880 -0.01712400
6.05680000 0.00808990 0.33461000 0.48842000
2.95740000 0.00000000 0.50380000 0.90895000
1.40780000 0.00000000 0.00000000 0.53649000
1 0 0 1 1
0.57187000 1.00000000
1 0 0 1 1
0.31078000 1.00000000
1 0 0 1 1
0.14947000 1.00000000
1 0 0 1 1
0.06831300 1.00000000
1 0 0 1 1
0.02860700 1.00000000
1 1 1 12 2
7748.60000000 0.00002087 0.00000000
1833.60000000 0.00018596 0.00000082
595.55000000 0.00107990 -0.00000028
226.61000000 0.00489460 0.00001597
94.19100000 0.01832000 -0.00004740
43.33200000 0.05066900 0.00000117
20.90700000 0.12156000 -0.00158320
10.50200000 0.21931000 -0.00181170
5.42550000 0.29640000 -0.01346500
2.88180000 0.28179000 0.00615030
1.52840000 0.17853000 -0.00714440
0.81081000 0.00000000 0.14315000
1 1 1 1 1
0.39028000 1.00000000
1 1 1 1 1
0.18645000 1.00000000
1 1 1 1 1
0.08756700 1.00000000
1 1 1 1 1
0.03867300 1.00000000
1 1 1 1 1
0.01569300 1.00000000
1 2 2 1 1
21.23000000 1.00000000
1 2 2 1 1
6.07000000 1.00000000
1 2 2 1 1
2.09000000 1.00000000
1 2 2 1 1
0.75000000 1.00000000
1 2 2 1 1
0.32500000 1.00000000
1 2 2 1 1
0.13500000 1.00000000
1 2 2 1 1
0.04708000 1.00000000
1 3 3 1 1
3.12000000 1.00000000
1 3 3 1 1
0.73000000 1.00000000
1 3 3 1 1
0.30000000 1.00000000
1 3 3 1 1
0.06277400 1.00000000
1 4 4 1 1
1.55000000 1.00000000
1 4 4 1 1
0.52000000 1.00000000
1 4 4 1 1
0.07846700 1.00000000
1 5 5 1 1
0.87000000 1.00000000
1 5 5 1 1
0.09416100 1.00000000
# SULFUR
S aug-pc-4
28
1 0 0 17 3
6359200.00000000 0.00000156 0.00000000 0.00000000
983890.00000000 0.00001156 0.00000000 0.00000000
229770.00000000 0.00005902 0.00000000 0.00000000
66276.00000000 0.00024474 0.00000000 0.00000000
21884.00000000 0.00088159 -0.00000082 0.00000000
7969.60000000 0.00284940 -0.00000103 -0.00000282
3129.90000000 0.00842730 -0.00003412 -0.00002108
1305.20000000 0.02295100 -0.00015187 -0.00013709
571.70000000 0.05703800 -0.00110930 -0.00078935
260.58000000 0.12616000 -0.00479670 -0.00382300
122.48000000 0.23373000 -0.02168200 -0.01607200
59.51800000 0.31883000 -0.05690800 -0.04492200
29.62700000 0.27098000 -0.11915000 -0.09013700
14.94300000 0.10217000 -0.00271680 -0.01063100
7.04790000 0.00813260 0.30365000 0.27687000
3.50400000 0.00000000 0.47588000 0.51960000
1.69970000 0.00000000 0.00000000 0.30991000
1 0 0 1 1
0.73101000 1.00000000
1 0 0 1 1
0.37948000 1.00000000
1 0 0 1 1
0.18185000 1.00000000
1 0 0 1 1
0.08396100 1.00000000
1 0 0 1 1
0.03548700 1.00000000
1 1 1 12 2
9341.40000000 0.00001949 0.00000000
2208.60000000 0.00017432 0.00000061
716.27000000 0.00101610 -0.00000034
272.51000000 0.00461720 0.00001063
113.77000000 0.01716300 -0.00005018
52.57100000 0.04813200 -0.00007805
25.39700000 0.11704000 -0.00161880
12.77000000 0.21602000 -0.00265510
6.62240000 0.29528000 -0.01377700
3.53880000 0.28825000 0.00242460
1.87560000 0.17982000 0.00058572
0.99018000 0.00000000 0.16518000
1 1 1 1 1
0.47723000 1.00000000
1 1 1 1 1
0.22692000 1.00000000
1 1 1 1 1
0.10473000 1.00000000
1 1 1 1 1
0.04530300 1.00000000
1 1 1 1 1
0.01803600 1.00000000
1 2 2 1 1
22.93000000 1.00000000
1 2 2 1 1
6.55000000 1.00000000
1 2 2 1 1
2.26000000 1.00000000
1 2 2 1 1
0.81000000 1.00000000
1 2 2 1 1
0.35100000 1.00000000
1 2 2 1 1
0.14600000 1.00000000
1 2 2 1 1
0.05410700 1.00000000
1 3 3 1 1
3.59000000 1.00000000
1 3 3 1 1
0.84000000 1.00000000
1 3 3 1 1
0.35000000 1.00000000
1 3 3 1 1
0.07214200 1.00000000
1 4 4 1 1
1.76000000 1.00000000
1 4 4 1 1
0.59000000 1.00000000
1 4 4 1 1
0.09017800 1.00000000
1 5 5 1 1
0.95000000 1.00000000
1 5 5 1 1
0.10821000 1.00000000
# CHLORINE
Cl aug-pc-4
28
1 0 0 17 3
7421200.00000000 0.00000150 0.00000000 0.00000000
1141100.00000000 0.00001124 0.00000000 0.00000000
264430.00000000 0.00005800 0.00000000 0.00000000
75791.00000000 0.00024215 0.00000000 0.00000000
24925.00000000 0.00087550 -0.00000134 0.00000000
9052.60000000 0.00283760 -0.00000184 -0.00000371
3548.10000000 0.00840860 -0.00005817 -0.00002924
1478.00000000 0.02290600 -0.00026634 -0.00018902
647.35000000 0.05689500 -0.00191720 -0.00109400
295.33000000 0.12569000 -0.00835970 -0.00529080
138.98000000 0.23327000 -0.03750200 -0.02220500
67.54900000 0.31894000 -0.09949500 -0.06245500
33.66100000 0.27117000 -0.20640000 -0.12439000
17.02700000 0.10247000 -0.00520630 -0.01497300
8.15040000 0.00830670 0.50048000 0.36440000
4.13190000 0.00000000 0.83332000 0.68717000
2.04570000 0.00000000 0.00000000 0.39343000
1 0 0 1 1
0.94029000 1.00000000
1 0 0 1 1
0.46901000 1.00000000
1 0 0 1 1
0.22219000 1.00000000
1 0 0 1 1
0.10220000 1.00000000
1 0 0 1 1
0.04304600 1.00000000
1 1 1 12 2
11035.00000000 0.00001851 0.00000000
2611.50000000 0.00016527 0.00000056
848.02000000 0.00096233 -0.00000035
323.00000000 0.00437770 0.00000920
135.33000000 0.01621800 -0.00005112
62.68400000 0.04610400 -0.00010597
30.29800000 0.11348000 -0.00166890
15.24000000 0.21353000 -0.00309980
7.92590000 0.29438000 -0.01462800
4.28530000 0.28778000 0.00123450
2.30430000 0.18269000 0.00153150
1.23570000 0.00000000 0.16993000
1 1 1 1 1
0.60021000 1.00000000
1 1 1 1 1
0.28739000 1.00000000
1 1 1 1 1
0.13185000 1.00000000
1 1 1 1 1
0.05697000 1.00000000
1 1 1 1 1
0.02265700 1.00000000
1 2 2 1 1
24.63000000 1.00000000
1 2 2 1 1
7.04000000 1.00000000
1 2 2 1 1
2.43000000 1.00000000
1 2 2 1 1
0.87000000 1.00000000
1 2 2 1 1
0.37700000 1.00000000
1 2 2 1 1
0.15700000 1.00000000
1 2 2 1 1
0.06797200 1.00000000
1 3 3 1 1
4.06000000 1.00000000
1 3 3 1 1
0.95000000 1.00000000
1 3 3 1 1
0.39000000 1.00000000
1 3 3 1 1
0.09062900 1.00000000
1 4 4 1 1
1.97000000 1.00000000
1 4 4 1 1
0.66000000 1.00000000
1 4 4 1 1
0.11329000 1.00000000
1 5 5 1 1
1.04000000 1.00000000
1 5 5 1 1
0.13594000 1.00000000
# ARGON
Ar aug-pc-4
28
1 0 0 17 3
9445100.00000000 0.00000065 0.00000000 0.00000000
1414100.00000000 0.00000503 0.00000000 0.00000000
321810.00000000 0.00002648 0.00000000 0.00000000
91158.00000000 0.00011190 0.00000000 0.00000000
29743.00000000 0.00040791 -0.00000056 0.00000000
10740.00000000 0.00133090 -0.00000040 -0.00000430
4190.00000000 0.00396580 -0.00002366 -0.00003226
1738.90000000 0.01086300 -0.00010267 -0.00021559
759.29000000 0.02715900 -0.00077891 -0.00124380
345.50000000 0.06051400 -0.00337400 -0.00612440
162.36000000 0.11351000 -0.01548200 -0.02587800
78.88800000 0.15827000 -0.04168700 -0.07483000
39.32100000 0.13900000 -0.08942400 -0.15278000
19.91800000 0.05564500 -0.01062200 -0.03707900
9.57640000 0.00513770 0.20099000 0.43524000
4.91610000 0.00000000 0.36722000 0.88582000
2.46480000 0.00000000 0.00000000 0.60951000
1 0 0 1 1
1.18300000 1.00000000
1 0 0 1 1
0.57521000 1.00000000
1 0 0 1 1
0.27041000 1.00000000
1 0 0 1 1
0.12312000 1.00000000
1 0 0 1 1
0.05138000 1.00000000
1 1 1 12 2
13006.00000000 0.00000869 0.00000000
3078.10000000 0.00007761 0.00000276
999.56000000 0.00045249 -0.00000183
380.97000000 0.00205950 0.00004540
160.28000000 0.00758720 -0.00025551
74.49400000 0.02182200 -0.00054968
36.06500000 0.05433200 -0.00835420
18.16400000 0.10442000 -0.01650400
9.46650000 0.14645000 -0.07654200
5.16300000 0.14426000 0.00166060
2.80850000 0.09437900 0.00120150
1.52350000 0.00000000 0.85169000
1 1 1 1 1
0.74379000 1.00000000
1 1 1 1 1
0.35680000 1.00000000
1 1 1 1 1
0.16221000 1.00000000
1 1 1 1 1
0.06995600 1.00000000
1 1 1 1 1
0.02777000 1.00000000
1 2 2 1 1
26.33000000 1.00000000
1 2 2 1 1
7.53000000 1.00000000
1 2 2 1 1
2.60000000 1.00000000
1 2 2 1 1
0.93000000 1.00000000
1 2 2 1 1
0.41000000 1.00000000
1 2 2 1 1
0.17000000 1.00000000
1 2 2 1 1
0.08331000 1.00000000
1 3 3 1 1
4.53000000 1.00000000
1 3 3 1 1
1.06000000 1.00000000
1 3 3 1 1
0.44000000 1.00000000
1 3 3 1 1
0.11110000 1.00000000
1 4 4 1 1
2.18000000 1.00000000
1 4 4 1 1
0.73000000 1.00000000
1 4 4 1 1
0.13890000 1.00000000
1 5 5 1 1
1.12000000 1.00000000
1 5 5 1 1
0.16660000 1.00000000
# BASIS="Ahlrichs VDZ"
#Elements References
#-------- ----------
#H - Kr: A. Schafer, H. Horn and R. Ahlrichs, J. Chem. Phys. 97, 2571 (1992).
#
# HYDROGEN (4s) -> [2s]
H Ahlrichs-VDZ
2
1 0 0 3 1
13.01070100 0.01968216
1.96225720 0.13796524
0.44453796 0.47831935
1 0 0 1 1
0.12194962 1.00000000
# HELIUM (4s) -> [2s]
HE Ahlrichs-VDZ
2
1 0 0 3 1
38.35493674 0.02381429
5.76890815 0.15490907
1.23994070 0.46998097
1 0 0 1 1
0.29757816 1.00000000
# LITHIUM (7s) -> [3s]
LI Ahlrichs-VDZ
3
1 0 0 5 1
266.27785516 0.00649202
40.06978345 0.04774786
9.05599444 0.20268796
2.45030091 0.48606575
0.72209572 0.43626978
1 0 0 1 1
0.05281088 1.00000000
1 0 0 1 1
0.02096095 1.00000000
# BERYLLIUM (7s) -> [3s]
BE Ahlrichs-VDZ
3
1 0 0 5 1
515.18616125 0.00556153
77.51103760 0.04119007
17.55248169 0.17913378
4.80289406 0.44736716
1.45162143 0.42009582
1 0 0 1 1
0.13281634 1.00000000
1 0 0 1 1
0.04583737 1.00000000
# BORON (7s,4p) -> [3s,2p]
B Ahlrichs-VDZ
5
1 0 0 5 1
839.31830086 -0.00559292
126.26464843 -0.04156552
28.62060076 -0.18299817
7.87937227 -0.46540392
2.40888572 -0.44173885
1 0 0 1 1
0.25105109 1.00000000
1 0 0 1 1
0.08364887 1.00000000
1 1 1 3 1
6.03322236 -0.03560367
1.24991579 -0.19895776
0.33871676 -0.50850203
1 1 1 1 1
0.09641563 1.00000000
# CARBON (7s,4p) -> [3s,2p]
C Ahlrichs-VDZ
5
1 0 0 5 1
1238.40169380 0.00545688
186.29004992 0.04063841
42.25117635 0.18025594
11.67655793 0.46315122
3.59305065 0.44087173
1 0 0 1 1
0.40245147 1.00000000
1 0 0 1 1
0.13090183 1.00000000
1 1 1 3 1
9.46809706 0.03838787
2.01035451 0.21117025
0.54771005 0.51328172
1 1 1 1 1
0.15268614 1.00000000
# NITROGEN (7s,4p) -> [3s,2p]
N Ahlrichs-VDZ
5
1 0 0 5 1
1712.84158530 -0.00539341
257.64812677 -0.04022158
58.45824585 -0.17931145
16.19836791 -0.46376318
5.00526008 -0.44171423
1 0 0 1 1
0.58731857 1.00000000
1 0 0 1 1
0.18764592 1.00000000
1 1 1 3 1
13.57147023 -0.04007240
2.92573729 -0.21807045
0.79927751 -0.51294466
1 1 1 1 1
0.21954348 1.00000000
# OXYGEN (7s,4p) -> [3s,2p]
O Ahlrichs-VDZ
5
1 0 0 5 1
2266.17677850 -0.00534318
340.87010191 -0.03989004
77.36313517 -0.17853912
21.47964494 -0.46427685
6.65894331 -0.44309745
1 0 0 1 1
0.80975976 1.00000000
1 0 0 1 1
0.25530772 1.00000000
1 1 1 3 1
17.72150432 0.04339457
3.86355054 0.23094121
1.04809209 0.51375311
1 1 1 1 1
0.27641544 1.00000000
# FLUORINE (7s,4p) -> [3s,2p]
F Ahlrichs-VDZ
5
1 0 0 5 1
2894.83259900 -0.00534083
435.41939120 -0.03990426
98.84332887 -0.17912768
27.48519800 -0.46758091
8.54054982 -0.44653131
1 0 0 1 1
1.06545780 1.00000000
1 0 0 1 1
0.33247347 1.00000000
1 1 1 3 1
22.69663392 -0.04521287
4.98723393 -0.23754317
1.34916140 -0.51287354
1 1 1 1 1
0.34829882 1.00000000
# NEON (7s,4p) -> [3s,2p]
NE Ahlrichs-VDZ
5
1 0 0 5 1
3598.97366250 -0.00532593
541.32073112 -0.03981742
122.90450062 -0.17914358
34.21661702 -0.46893583
10.65058412 -0.44782538
1 0 0 1 1
1.35459540 1.00000000
1 0 0 1 1
0.41919363 1.00000000
1 1 1 3 1
28.42405379 -0.04603194
6.28225110 -0.23993183
1.69787151 -0.50871725
1 1 1 1 1
0.43300700 1.00000000
# SODIUM (10s,5p) -> [4s,1p]
NA Ahlrichs-VDZ
5
1 0 0 5 1
4098.20039080 -0.00585359
616.49374031 -0.04364716
139.96644001 -0.19431466
39.07344105 -0.48685066
11.92984721 -0.41881705
1 0 0 3 1
20.65996603 0.08594969
1.98388610 -0.56359144
0.64836324 -0.51954009
1 0 0 1 1
0.05244397 1.00000000
1 0 0 1 1
0.02804816 1.00000000
1 1 1 5 1
75.40186202 0.01543536
17.27481898 0.09973829
5.18423474 0.31209594
1.66012120 0.49295675
0.51232529 0.32420398
# MAGNESIUM (10s,5p) -> [4s,1p]
MG Ahlrichs-VDZ
5
1 0 0 5 1
4953.83391960 -0.00577790
745.18044154 -0.04312476
169.21604972 -0.19268217
47.30067202 -0.48641439
14.46133697 -0.42550894
1 0 0 3 1
24.76817479 0.08795697
2.49409453 -0.55165058
0.87807585 -0.53443295
1 0 0 1 1
0.08721278 1.00000000
1 0 0 1 1
0.03359929 1.00000000
1 1 1 5 1
98.05301049 -0.01448056
22.58693228 -0.09549575
6.83915098 -0.30787673
2.23328438 -0.49936293
0.71606599 -0.31503476
# ALUMINUM (10s,7p) -> [4s,3p]
AL Ahlrichs-VDZ
7
1 0 0 5 1
5887.57270300 0.00134833
885.61225996 0.01007158
201.13604899 0.04513245
56.28497467 0.11461268
17.22955124 0.10159609
1 0 0 3 1
29.34024992 0.06934745
3.04396304 -0.42528118
1.12855395 -0.41449832
1 0 0 1 1
0.14234175 1.00000000
1 0 0 1 1
0.05440019 1.00000000
1 1 1 5 1
145.11918809 0.00639634
33.71789483 0.04418936
10.36986308 0.15581576
3.51356160 0.28635287
1.19800503 0.22921423
1 1 1 1 1
0.26583006 1.00000000
1 1 1 1 1
0.07100336 1.00000000
# SILICON (10s,7p) -> [4s,3p]
SI Ahlrichs-VDZ
7
1 0 0 5 1
6903.71186860 0.00133740
1038.43464190 0.00999665
235.87581480 0.04491017
66.06938517 0.11463639
20.24794576 0.10280064
1 0 0 3 1
34.35348173 0.07083729
3.63707882 -0.43028836
1.40020486 -0.41382775
1 0 0 1 1
0.20484415 1.00000000
1 0 0 1 1
0.07799410 1.00000000
1 1 1 5 1
179.83907373 0.00619167
41.90725885 0.04339943
12.95529437 0.15632019
4.43832674 0.29419997
1.54622479 0.23536824
1 1 1 1 1
0.35607612 1.00000000
1 1 1 1 1
0.10008514 1.00000000
# PHOSPHORUS (10s,7p) -> [4s,3p]
P Ahlrichs-VDZ
7
1 0 0 5 1
8002.47951060 0.00575035
1203.68135900 0.04300763
273.44227031 0.19363986
76.65554152 0.49651693
23.51692744 0.44983262
1 0 0 3 1
39.79168344 0.09518813
4.27703433 -0.57649840
1.69402569 -0.54239584
1 0 0 1 1
0.27567675 1.00000000
1 0 0 1 1
0.10495590 1.00000000
1 1 1 5 1
219.50755823 0.00921006
51.27415503 0.06540977
15.92159589 0.24033730
5.50699135 0.46318322
1.95377194 0.37392563
1 1 1 1 1
0.47803398 1.00000000
1 1 1 1 1
0.13657953 1.00000000
# SULFUR (10s,7p) -> [4s,3p]
S Ahlrichs-VDZ
7
1 0 0 5 1
9184.93030100 -0.00222944
1381.51055030 -0.01668303
313.87147580 -0.07526244
88.05387062 -0.19376827
27.03991491 -0.17718021
1 0 0 3 1
45.64873130 -0.10736063
4.96645223 0.65066293
2.01162420 0.59712155
1 0 0 1 1
0.35661077 1.00000000
1 0 0 1 1
0.13507221 1.00000000
1 1 1 5 1
261.98233439 -0.00927299
61.30689474 -0.06654767
19.10372989 -0.24828596
6.65677204 -0.48703847
2.39596352 -0.39337850
1 1 1 1 1
0.61776162 1.00000000
1 1 1 1 1
0.16993377 1.00000000
# CHLORINE (10s,7p) -> [4s,3p]
CL Ahlrichs-VDZ
7
1 0 0 5 1
10449.82756600 0.00197084
1571.73652210 0.01475473
357.12065523 0.06667911
100.25185935 0.17228924
30.81272755 0.15883786
1 0 0 3 1
51.92378943 -0.10009299
5.70457610 0.60841753
2.35083768 0.54352153
1 0 0 1 1
0.44605125 1.00000000
1 0 0 1 1
0.16848856 1.00000000
1 1 1 5 1
307.66790569 -0.00878015
72.10201551 -0.06356336
22.53268026 -0.24016428
7.89917654 -0.47798867
2.87672683 -0.38515850
1 1 1 1 1
0.77459364 1.00000000
1 1 1 1 1
0.21037700 1.00000000
# ARGON (10s,7p) -> [4s,3p]
AR Ahlrichs-VDZ
7
1 0 0 5 1
11797.11976500 0.00202145
1774.35227530 0.01513985
403.18875733 0.06852540
113.24933999 0.17762929
34.83529819 0.16496495
1 0 0 3 1
58.61477504 -0.10343394
6.49220451 0.63133366
2.71170144 0.54887572
1 0 0 1 1
0.54412975 1.00000000
1 0 0 1 1
0.20517411 1.00000000
1 1 1 5 1
356.28707256 -0.00873218
83.59313287 -0.06368032
26.18670403 -0.24311907
9.22572759 -0.48956070
3.39227550 -0.39229190
1 1 1 1 1
0.94740534 1.00000000
1 1 1 1 1
0.25659135 1.00000000
# POTASSIUM (14s,8p) -> [5s,2p]
K Ahlrichs-VDZ
7
1 0 0 6 1
31478.74676400 0.00398387
4726.88760660 0.03050176
1075.43453530 0.15073753
303.39811023 0.51912940
98.32711283 1.03669570
33.63622218 0.76398963
1 0 0 3 1
65.63920996 -0.28242617
7.31625922 1.69149359
2.89025801 1.29653320
1 0 0 3 1
4.54597490 -0.00763436
0.70404124 0.02563572
0.28266889 0.01660686
1 0 0 1 1
0.02905816 1.00000000
1 0 0 1 1
0.01211164 1.00000000
1 1 1 5 1
361.22492154 0.02090648
84.67022217 0.15043642
26.46908824 0.55440061
9.26580776 1.04090100
3.34233883 0.67825341
1 1 1 3 1
1.51008761 0.75248191
0.56568375 1.37085850
0.20817008 0.66047633
# CALCIUM (14s,8p) -> [5s,2p]
CA Ahlrichs-VDZ
7
1 0 0 6 1
35138.71392900 0.00394825
5276.41113480 0.03023424
1200.46925890 0.14952020
338.71810542 0.51597346
109.85385922 1.03395103
37.60888030 0.76937934
1 0 0 3 1
73.10797755 -0.28268525
8.24077057 1.67960921
3.29598130 1.28037660
1 0 0 3 1
5.23418009 -0.00768686
0.84187221 0.02538238
0.36510294 0.01651217
1 0 0 1 1
0.05122240 1.00000000
1 0 0 1 1
0.01982511 1.00000000
1 1 1 5 1
413.11313893 0.02032714
96.93578622 0.14730276
30.37215466 0.54887167
10.68477683 1.04406598
3.88212583 0.68653491
1 1 1 3 1
1.79930163 0.75410247
0.69189057 1.34092966
0.26364024 0.56391989
# SCANDIUM (14s,8p,5d) -> [5s,2p,2d]
SC Ahlrichs-VDZ
9
1 0 0 6 1
38956.08180400 0.00392932
5849.57336370 0.03009322
1330.88131540 0.14890371
375.55534165 0.51464283
121.87261370 1.03377081
41.76024373 0.77436852
1 0 0 3 1
81.06063395 -0.28318552
9.20598240 1.67708070
3.70632157 1.25947337
1 0 0 3 1
5.98889100 -0.00778214
0.97363432 0.02549969
0.42041019 0.01619156
1 0 0 1 1
0.05944055 1.00000000
1 0 0 1 1
0.02289781 1.00000000
1 1 1 5 1
466.31481262 0.01998430
109.51217097 0.14561043
34.37592183 0.54687466
12.14209696 1.04790060
4.43367677 0.68894890
1 1 1 3 1
2.09712919 0.75619215
0.80977607 1.31782122
0.30834047 0.54312268
1 2 2 4 1
19.24033493 0.02703908
5.11789959 0.13803685
1.65542788 0.34869086
0.54016356 0.48594186
1 2 2 1 1
0.16211215 1.00000000
# TITANIUM (14s,8p,5d) -> [5s,2p,2d]
TI Ahlrichs-VDZ
9
1 0 0 6 1
42961.51218500 0.00391276
6450.97591690 0.02996982
1467.72109150 0.14836353
414.20997355 0.51347285
134.48715840 1.03353655
46.12220980 0.77854234
1 0 0 3 1
89.44776254 -0.28385401
10.22334606 1.67727853
4.13537743 1.24119285
1 0 0 3 1
6.78961815 -0.00784000
1.11067307 0.02549549
0.47565976 0.01606117
1 0 0 1 1
0.06598696 1.00000000
1 0 0 1 1
0.02521034 1.00000000
1 1 1 5 1
522.03684782 0.01975418
122.68649489 0.14460678
38.57290361 0.54669004
13.67216932 1.05316475
5.01185294 0.69111213
1 1 1 3 1
2.41319283 0.75803437
0.93252270 1.30362414
0.35429058 0.53638653
1 2 2 4 1
23.46512596 0.02653638
6.33325938 0.13796454
2.07664899 0.35312644
0.69027362 0.48647124
1 2 2 1 1
0.21088739 0.33026314
# VANADIUM (14s,8p,5d) -> [5s,2p,2d]
V Ahlrichs-VDZ
9
1 0 0 6 1
47160.37606000 0.00144987
7081.41108710 0.01110644
1611.16212230 0.05500542
454.72940551 0.19060253
147.71321208 0.38435023
50.69953895 0.29095547
1 0 0 3 1
98.26249267 -0.10942338
11.29429310 0.64539490
4.58533601 0.47117881
1 0 0 3 1
7.63596896 -0.22454949
1.25398367 0.72594853
0.53271935 0.45560583
1 0 0 1 1
0.07224624 1.00000000
1 0 0 1 1
0.02735809 1.00000000
1 1 1 5 1
580.55044988 0.00973151
136.52341127 0.07153124
42.98395882 0.27197688
15.28279876 0.52618989
5.62024952 0.34452533
1 1 1 3 1
2.74853864 0.34040396
1.06185501 0.57983996
0.40235519 0.23911643
1 2 2 4 1
27.35843402 0.02664193
7.45406043 0.13995312
2.46339178 0.35751067
0.82480925 0.48488354
1 2 2 1 1
0.25257905 0.32332845
# CHROMIUM (14s,8p,5d) -> [5s,2p,2d]
CR Ahlrichs-VDZ
9
1 0 0 6 1
51528.08634900 0.00144058
7737.21034870 0.01103620
1760.37484700 0.05467665
496.87706544 0.18965038
161.46520598 0.38295413
55.46635227 0.29090051
1 0 0 3 1
107.54732999 -0.10932281
12.40867190 0.64472599
5.04236288 0.46262713
1 0 0 3 1
8.54616402 -0.22711013
1.39004412 0.73301528
0.56066603 0.44225565
1 0 0 1 1
0.07148371 1.00000000
1 0 0 1 1
0.02825069 1.00000000
1 1 1 5 1
640.48536096 0.00961267
150.69711194 0.07088983
47.50375530 0.27065259
16.93412017 0.52437343
6.24096806 0.34107995
1 1 1 3 1
3.08854632 0.33973987
1.17910478 0.57272063
0.43369774 0.24582728
1 2 2 4 1
27.55947943 0.03061249
7.46870203 0.15593271
2.43459036 0.36984421
0.78244755 0.47071118
1 2 2 1 1
0.21995774 0.33941650
# MANGANESE (14s,8p,5d) -> [5s,2p,2d]
MN Ahlrichs-VDZ
9
1 0 0 6 1
56137.00903700 0.00143213
8429.20639430 0.01097251
1917.82772330 0.05438247
541.36230198 0.18884335
176.00069142 0.38198025
60.50047701 0.29156773
1 0 0 3 1
117.17282882 -0.10933661
13.59697337 0.64305039
5.54839963 0.45848971
1 0 0 3 1
9.46628535 -0.22538977
1.55950061 0.72307759
0.65230206 0.45300722
1 0 0 1 1
0.08400373 1.00000000
1 0 0 1 1
0.03125610 1.00000000
1 1 1 5 1
706.00497535 0.00950555
166.19728820 0.07035627
52.45206191 0.27005557
18.74693286 0.52574345
6.92829916 0.34254033
1 1 1 3 1
3.47722049 0.33994074
1.34069064 0.57203836
0.50498803 0.23847606
1 2 2 4 1
35.42326493 0.02698530
9.78142215 0.14383459
3.26734888 0.36418958
1.10264722 0.48152671
1 2 2 1 1
0.33743206 0.31458754
# IRON (14s,8p,5d) -> [5s,2p,2d]
FE Ahlrichs-VDZ
9
1 0 0 6 1
60923.64064300 0.00143023
9147.88939820 0.01095879
2081.35059270 0.05433255
587.55977067 0.18884995
191.09043990 0.38253070
65.73273011 0.29308336
1 0 0 3 1
127.25891928 -0.10964565
14.83091301 0.64387631
6.06533074 0.45472347
1 0 0 3 1
10.44994371 -0.22539640
1.72452280 0.72164398
0.71772177 0.44985493
1 0 0 1 1
0.09144983 1.00000000
1 0 0 1 1
0.03370669 1.00000000
1 1 1 5 1
773.43750995 0.00943257
182.15149714 0.07002962
57.54727276 0.26993652
20.61498894 0.52700011
7.63485579 0.34284148
1 1 1 3 1
3.87193280 0.33974403
1.49247241 0.56842594
0.56061285 0.23649366
1 2 2 4 1
38.96813342 0.02787966
10.80006708 0.14858320
3.61364580 0.36905479
1.21299679 0.47745101
1 2 2 1 1
0.36524393 0.31418142
# COBALT (14s,8p,5d) -> [5s,2p,2d]
CO Ahlrichs-VDZ
9
1 0 0 6 1
65902.20825700 0.00142846
9895.38960270 0.01094607
2251.43057890 0.05428595
635.61097084 0.18885179
206.78820681 0.38301635
71.17924297 0.29443551
1 0 0 3 1
137.77268040 -0.10990222
16.11807924 0.64455537
6.60303277 0.45116788
1 0 0 3 1
11.47991579 -0.22593847
1.89564263 0.72231409
0.78466232 0.44903812
1 0 0 1 1
0.09842577 1.00000000
1 0 0 1 1
0.03594574 1.00000000
1 1 1 5 1
843.64358575 0.00938661
198.76386994 0.06988021
62.85496310 0.27037070
22.56284228 0.52904787
8.37132091 0.34357030
1 1 1 3 1
4.28587198 0.34027999
1.65080418 0.56693392
0.61834231 0.23617980
1 2 2 4 1
42.92786761 0.02848779
11.94253305 0.15206951
4.00464957 0.37310914
1.34131938 0.47549838
1 2 2 1 1
0.40015010 0.31346831
# NICKEL (14s,8p,5d) -> [5s,2p,2d]
NI Ahlrichs-VDZ
9
1 0 0 6 1
71074.80321100 0.00142604
10672.02094100 0.01092824
2428.13890070 0.05421263
685.53595148 0.18874769
223.10072863 0.38324617
76.84201404 0.29550637
1 0 0 3 1
148.71122016 -0.11014443
17.45915499 0.64521427
7.16252807 0.44797838
1 0 0 3 1
12.55613713 -0.22645403
2.07357405 0.72320959
0.85382641 0.44868026
1 0 0 1 1
0.10536766 1.00000000
1 0 0 1 1
0.03813409 1.00000000
1 1 1 5 1
916.73608662 0.00934396
216.06139913 0.06973737
68.38391482 0.27073495
24.59384395 0.53078302
9.13929602 0.34410229
1 1 1 3 1
4.71933717 0.34076082
1.81618492 0.56580170
0.67840751 0.23616717
1 2 2 4 1
47.09383211 0.02898232
13.14646397 0.15494996
4.41705489 0.37633115
1.47715651 0.47365096
1 2 2 1 1
0.43735922 0.31247838
# COPPER (14s,8p,5d) -> [5s,2p,2d]
CU Ahlrichs-VDZ
9
1 0 0 6 1
76381.34805600 0.00143361
11468.77749900 0.01098675
2609.42464950 0.05451365
736.75033098 0.18990128
239.82419958 0.38581959
82.65682925 0.29790607
1 0 0 3 1
160.13544196 -0.11146779
18.83417770 0.65349301
7.71765957 0.44770534
1 0 0 3 1
13.71084672 -0.22870911
2.23498957 0.73464423
0.87818360 0.43273071
1 0 0 1 1
0.08718746 1.00000000
1 0 0 1 1
0.03296911 1.00000000
1 1 1 5 1
991.24075782 0.00938785
233.69376116 0.07020828
74.02093093 0.27323522
26.66496745 0.53580793
9.91920875 0.34575795
1 1 1 3 1
5.15195539 0.34229108
1.96382058 0.56456592
0.71560097 0.24078584
1 2 2 4 1
47.33504959 0.03237555
13.16166608 0.16810219
4.36937772 0.38477708
1.41329251 0.46147880
1 2 2 1 1
0.38878001 0.32388873
# ZINC (13s,8p,5d) -> [5s,2p,2d]
ZN Ahlrichs-VDZ
9
1 0 0 6 1
82000.71162900 0.00142108
12312.47177700 0.01089150
2801.39441930 0.05405719
790.99424302 0.18847464
257.56551079 0.38346549
88.81493340 0.29723794
1 0 0 3 1
171.86353716 -0.11051850
20.30253478 0.64607717
8.34641231 0.44220117
1 0 0 3 1
14.84753694 -0.22705309
2.44950295 0.72433218
0.99845822 0.44836496
1 0 0 1 1
0.11891308 1.00000000
1 0 0 1 1
0.04229743 1.00000000
1 1 1 5 1
1071.51853720 0.00927678
252.69712152 0.06954115
80.10082913 0.27156773
28.90339317 0.53401356
10.76889988 0.34501323
1 1 1 3 1
5.64462125 0.34129600
2.16782913 0.56390522
0.80540898 0.23676110
1 2 2 4 1
56.08893919 0.02958887
15.75190892 0.15872571
5.31158124 0.37976229
1.77379049 0.46898959
1 2 2 1 1
0.51975584 0.30907149
# GALLIUM (14s,10p,5d) -> [5s,4p,2d]
GA Ahlrichs-VDZ
11
1 0 0 6 1
87842.12629600 0.00142716
13189.49640200 0.01093889
3000.94821410 0.05430820
847.38425966 0.18951056
276.00980642 0.38615186
95.21667207 0.30051083
1 0 0 3 1
184.00703968 -0.11124462
21.82705143 0.64831323
9.00269638 0.44358384
1 0 0 3 1
16.03317694 -0.23014300
2.67077249 0.72946862
1.12528342 0.46214977
1 0 0 1 1
0.15967609 1.00000000
1 0 0 1 1
0.05764304 1.00000000
1 1 1 5 1
1167.26658440 0.00909740
275.38062789 0.06845627
87.37507307 0.26922294
31.59725467 0.53507898
11.82412280 0.35279063
1 1 1 3 1
6.28818451 0.33938245
2.51998532 0.56871948
1.01697263 0.27717695
1 1 1 1 1
0.24748374 1.00000000
1 1 1 1 1
0.06668529 1.00000000
1 2 2 4 1
65.35423767 0.02737015
18.50465675 0.15099464
6.31796206 0.37485329
2.16413894 0.47510607
1 2 2 1 1
0.66693093 0.29843287
# GERMANIUM (14s,10p,5d) -> [5s,4p,2d]
GE Ahlrichs-VDZ
11
1 0 0 6 1
93889.83664200 0.00142340
14097.49752800 0.01091080
3207.54773090 0.05418371
905.76727269 0.18922820
295.11014693 0.38612847
101.84713141 0.30164051
1 0 0 3 1
196.56719662 -0.11118771
23.40529252 0.64616007
9.68391167 0.44188905
1 0 0 3 1
17.26973654 -0.23027421
2.89646222 0.73017169
1.25536214 0.46197222
1 0 0 1 1
0.20213081 1.00000000
1 0 0 1 1
0.07386791 1.00000000
1 1 1 5 1
1259.20859950 0.00901155
297.15626382 0.06798684
94.35338752 0.26853856
34.17632968 0.53659649
12.81613962 0.35633515
1 1 1 3 1
6.84710298 0.33900693
2.77173639 0.56809365
1.14584182 0.27246540
1 1 1 1 1
0.30679632 1.00000000
1 1 1 1 1
0.08928364 1.00000000
1 2 2 4 1
74.78216818 0.02575586
21.31084976 0.14536816
7.34647924 0.37134210
2.56562714 0.48002998
1 2 2 1 1
0.81981773 0.28978791
# ARSENIC (14s,10p,5d) -> [5s,4p,2d]
AS Ahlrichs-VDZ
11
1 0 0 6 1
100146.52554000 0.00142583
15036.86171100 0.01093018
3421.29028330 0.05429417
966.16965717 0.18976078
314.87394026 0.38775195
108.70823790 0.30402812
1 0 0 3 1
209.54238950 -0.11162094
25.03822114 0.64697608
10.39096434 0.44223609
1 0 0 3 1
18.55509009 -0.22994191
3.12812174 0.73319108
1.38848851 0.45533654
1 0 0 1 1
0.24714362 1.00000000
1 0 0 1 1
0.09142943 1.00000000
1 1 1 5 1
1355.64435070 0.00891825
319.99929270 0.06745475
101.67734092 0.26759772
36.88632384 0.53776845
13.86111591 0.35992570
1 1 1 3 1
7.42606669 0.34036850
3.03162472 0.57030149
1.27830783 0.26606170
1 1 1 1 1
0.37568503 1.00000000
1 1 1 1 1
0.11394805 1.00000000
1 2 2 4 1
84.44551454 0.02451840
24.19041610 0.14107455
8.40450151 0.36875229
2.98089707 0.48409561
1 2 2 1 1
0.97909243 0.28250269
# SELENIUM (14s,10p,5d) -> [5s,4p,2d]
SE Ahlrichs-VDZ
11
1 0 0 6 1
106612.20027000 0.00142749
16007.60470100 0.01094353
3642.16997070 0.05437417
1028.59129930 0.19018093
335.30298888 0.38913022
115.80129154 0.30620207
1 0 0 3 1
222.93325020 -0.11198808
26.72625793 0.64752124
11.12450192 0.44241977
1 0 0 3 1
19.88852006 -0.22857228
3.36684738 0.73591360
1.52492778 0.44330200
1 0 0 1 1
0.29630038 1.00000000
1 0 0 1 1
0.11009289 1.00000000
1 1 1 5 1
1455.90681200 0.00882036
343.75101831 0.06687585
109.29554964 0.26640578
39.70771102 0.53834928
14.95018523 0.36303282
1 1 1 3 1
8.02089621 0.34153807
3.29346498 0.57257907
1.40586024 0.25549813
1 1 1 1 1
0.45076123 1.00000000
1 1 1 1 1
0.13353413 1.00000000
1 2 2 4 1
94.49402404 0.02349010
27.18818526 0.13747736
9.50915674 0.36649929
3.41705169 0.48750990
1 2 2 1 1
1.14795901 0.27657943
# BROMINE (14s,10p,5d) -> [5s,4p,2d]
BR Ahlrichs-VDZ
11
1 0 0 6 1
113286.38776000 0.00142830
17009.62630300 0.01095042
3870.18425670 0.05442101
1093.03572270 0.19047908
356.39721797 0.39024643
123.12539643 0.30814433
1 0 0 3 1
236.74084007 -0.11228066
28.46866107 0.64775962
11.88344372 0.44235576
1 0 0 3 1
21.26963331 -0.22642576
3.61292268 0.73823712
1.66266490 0.42683869
1 0 0 1 1
0.34823793 1.00000000
1 0 0 1 1
0.13019031 1.00000000
1 1 1 5 1
1560.28018810 0.00871667
368.47859205 0.06624364
117.22978849 0.26495610
42.64890925 0.53839161
16.08722510 0.36579388
1 1 1 3 1
8.63528101 0.34248787
3.56136655 0.57500678
1.52926266 0.24330394
1 1 1 1 1
0.53064295 1.00000000
1 1 1 1 1
0.15702759 1.00000000
1 2 2 4 1
104.85518642 0.02265015
30.28114369 0.13455483
10.65139427 0.36474455
3.86994562 0.49044587
1 2 2 1 1
1.32408768 0.27137289
# KRYPTON (14s,10p,5d) -> [5s,4p,2d]
KR Ahlrichs-VDZ
11
1 0 0 6 1
120165.64875000 0.00142942
18042.50016900 0.01095960
4105.18003880 0.05447965
1159.44472480 0.19081239
378.13810346 0.39140446
130.67610045 0.31007347
1 0 0 3 1
250.96373353 -0.11258604
30.26593038 0.64816323
12.66811076 0.44240239
1 0 0 3 1
22.69794010 -0.22391965
3.86730174 0.74060953
1.80137067 0.40803658
1 0 0 1 1
0.40308639 1.00000000
1 0 0 1 1
0.15170528 1.00000000
1 1 1 5 1
1668.57366230 0.00862150
394.13862798 0.06566551
125.46644854 0.26366577
45.70499273 0.53867659
17.27013323 0.36865168
1 1 1 3 1
9.26994878 0.34346189
3.83646177 0.57784776
1.64671633 0.23075615
1 1 1 1 1
0.61479686 1.00000000
1 1 1 1 1
0.18319467 1.00000000
1 2 2 4 1
115.55868603 0.02194549
33.47798586 0.13211213
11.83445021 0.36333307
4.34082549 0.49300484
1 2 2 1 1
1.50792732 0.26676859
# BASIS="Ahlrichs VTZ"
#Elements References
#-------- ----------
#H - Kr: A. Schafer, H. Horn and R. Ahlrichs, J. Chem. Phys. 97, 2571 (1992).
#
# HYDROGEN (5s) -> [3s]
H Ahlrichs-VTZ
3
1 0 0 3 1
34.06134100 0.00602520
5.12357460 0.04502109
1.16466260 0.20189726
1 0 0 1 1
0.32723041 1.00000000
1 0 0 1 1
0.10307241 1.00000000
# HELIUM (5s) -> [3s]
HE Ahlrichs-VTZ
3
1 0 0 3 1
98.07832162 0.00758031
14.76440425 0.05484862
3.31858315 0.22074382
1 0 0 1 1
0.87413870 1.00000000
1 0 0 1 1
0.24459897 1.00000000
# LITHIUM (10s) -> [6s]
LI Ahlrichs-VTZ
6
1 0 0 5 1
3341.40288120 0.00068826
500.95159311 0.00532964
114.01103106 0.02756437
32.26547306 0.10988243
10.47205852 0.33943049
1 0 0 1 1
3.69782842 1.00000000
1 0 0 1 1
1.37120853 1.00000000
1 0 0 1 1
0.51908460 1.00000000
1 0 0 1 1
0.07453289 1.00000000
1 0 0 1 1
0.02823360 1.00000000
# BERYLLIUM (10s) -> [6s]
BE Ahlrichs-VTZ
6
1 0 0 5 1
6526.14777960 0.00043732
978.35496417 0.00338821
222.65865756 0.01756309
63.01302828 0.07058048
20.46872018 0.22263836
1 0 0 1 1
7.26924874 1.00000000
1 0 0 1 1
2.73937011 1.00000000
1 0 0 1 1
1.06157911 1.00000000
1 0 0 1 1
0.18158440 1.00000000
1 0 0 1 1
0.05882682 1.00000000
# BORON (10s,6p) -> [6s,3p]
B Ahlrichs-VTZ
9
1 0 0 5 1
5658.49920000 0.00055208
848.69703000 0.00426514
193.13656000 0.02185317
54.58631700 0.08457068
17.60012600 0.24304764
1 0 0 1 1
6.12696180 1.00000000
1 0 0 1 1
2.22452700 1.00000000
1 0 0 1 1
0.55650352 1.00000000
1 0 0 1 1
0.23876229 1.00000000
1 0 0 1 1
0.08579396 1.00000000
1 1 1 4 1
22.45580200 -0.00502606
5.10306750 -0.03282698
1.49840960 -0.13140941
0.50989073 -0.33125264
1 1 1 1 1
0.18191350 1.00000000
1 1 1 1 1
0.06482718 1.00000000
# CARBON (10s,6p) -> [6s,3p]
C Ahlrichs-VTZ
9
1 0 0 5 1
8506.03840000 0.00053374
1275.73290000 0.00412502
290.31187000 0.02117134
82.05620000 0.08241786
26.47964100 0.24012858
1 0 0 1 1
9.24145850 1.00000000
1 0 0 1 1
3.36435300 1.00000000
1 0 0 1 1
0.87174164 1.00000000
1 0 0 1 1
0.36352352 1.00000000
1 0 0 1 1
0.12873135 1.00000000
1 1 1 4 1
34.70949600 0.00533010
7.95908830 0.03586581
2.37869720 0.14200299
0.81540065 0.34203105
1 1 1 1 1
0.28953785 1.00000000
1 1 1 1 1
0.10084754 1.00000000
# NITROGEN (10s,6p) -> [6s,3p]
N Ahlrichs-VTZ
9
1 0 0 5 1
11913.41675600 -0.00052297
1786.72138340 -0.00404284
406.59012834 -0.02077272
114.92525065 -0.08118314
37.10588342 -0.23871497
1 0 0 1 1
12.97167620 1.00000000
1 0 0 1 1
4.73022912 1.00000000
1 0 0 1 1
1.25251843 1.00000000
1 0 0 1 1
0.51260071 1.00000000
1 0 0 1 1
0.17939714 1.00000000
1 1 1 4 1
49.21875839 0.00555270
11.34893530 0.03805462
3.42850882 0.14941412
1.17995126 0.34898187
1 1 1 1 1
0.41726123 1.00000000
1 1 1 1 1
0.14295131 1.00000000
# OXYGEN (10s,6p) -> [6s,3p]
O Ahlrichs-VTZ
9
1 0 0 5 1
15902.64745900 0.00051500
2384.95378290 0.00398198
542.71957182 0.02047697
153.40407874 0.08026237
49.54571614 0.23766840
1 0 0 1 1
17.33964990 1.00000000
1 0 0 1 1
6.33033553 1.00000000
1 0 0 1 1
1.69958822 1.00000000
1 0 0 1 1
0.68954491 1.00000000
1 0 0 1 1
0.23936028 1.00000000
1 1 1 4 1
63.27052401 0.00607092
14.62331229 0.04194769
4.44895180 0.16156884
1.52815132 0.35682779
1 1 1 1 1
0.52997316 1.00000000
1 1 1 1 1
0.17509446 1.00000000
# FLUORINE (10s,6p) -> [6s,3p]
F Ahlrichs-VTZ
9
1 0 0 5 1
20450.48900000 0.00051103
3066.95470000 0.00395188
697.91003000 0.02033455
197.27020000 0.07987648
63.72834300 0.23775601
1 0 0 1 1
22.32180900 1.00000000
1 0 0 1 1
8.15576090 1.00000000
1 0 0 1 1
2.21142950 1.00000000
1 0 0 1 1
0.89038567 1.00000000
1 0 0 1 1
0.30696604 1.00000000
1 1 1 4 1
80.21802000 0.00637445
18.58728100 0.04436019
5.68445810 0.16880038
1.95127810 0.36162979
1 1 1 1 1
0.67024114 1.00000000
1 1 1 1 1
0.21682252 1.00000000
# NEON (10s,6p) -> [6s,3p]
NE Ahlrichs-VTZ
9
1 0 0 5 1
25558.39832000 -0.00050573
3832.94048040 -0.00391125
872.21073777 -0.02013482
246.53755414 -0.07922343
79.65839486 -0.23675798
1 0 0 1 1
27.91979965 1.00000000
1 0 0 1 1
10.20713166 1.00000000
1 0 0 1 1
2.78831867 1.00000000
1 0 0 1 1
1.11539947 1.00000000
1 0 0 1 1
0.38234011 1.00000000
1 1 1 4 1
99.76096643 0.00656487
23.16768895 0.04595815
7.11338987 0.17349981
2.44185744 0.36486075
1 1 1 1 1
0.83442063 1.00000000
1 1 1 1 1
0.26639881 1.00000000
# SODIUM (12s,6p) -> [7s,2p]
NA Ahlrichs-VTZ
9
1 0 0 5 1
48876.19814700 0.00030496
7327.28637080 0.00236328
1667.41946520 0.01226845
471.58101196 0.04962518
152.93669811 0.15949592
1 0 0 1 1
54.35585547 1.00000000
1 0 0 2 1
20.76522281 0.40072046
8.35994957 0.18337373
1 0 0 1 1
2.14809459 1.00000000
1 0 0 1 1
0.68819414 1.00000000
1 0 0 1 1
0.06047710 1.00000000
1 0 0 1 1
0.02713409 1.00000000
1 1 1 5 1
137.96254761 0.00592646
32.20910536 0.04254399
9.97463791 0.16644535
3.47809300 0.36814915
1.22843715 0.45781035
1 1 1 1 1
0.41731936 1.00000000
# MAGNESIUM (12s,6p) -> [7s,2p]
MG Ahlrichs-VTZ
9
1 0 0 5 1
58088.34977800 0.00029218
8708.11809980 0.00226442
1981.62241820 0.01175604
560.43985997 0.04756994
181.72976108 0.15308048
1 0 0 1 1
64.60333573 1.00000000
1 0 0 2 1
24.74214467 0.39883561
10.02466472 0.18188815
1 0 0 1 1
2.69474413 1.00000000
1 0 0 1 1
0.91145252 1.00000000
1 0 0 1 1
0.10689673 1.00000000
1 0 0 1 1
0.04009162 1.00000000
1 1 1 5 1
179.83372724 0.00538198
42.11309666 0.03932575
13.11735377 0.15749044
4.62294354 0.35940561
1.66857858 0.45516230
1 1 1 1 1
0.58547797 0.21970492
# ALUMINUM (12s9p) -> [7s5p]
AL Ahlrichs-VTZ
12
1 0 0 5 1
68090.41167700 0.00028413
10207.54082200 0.00220207
2322.80458540 0.01143344
656.88653838 0.04628459
212.96694104 0.14910566
1 0 0 1 1
75.72471659 1.00000000
1 0 0 2 1
29.07632002 0.41663518
11.85962393 0.18978371
1 0 0 1 1
3.31621532 1.00000000
1 0 0 1 1
1.17547888 1.00000000
1 0 0 1 1
0.17520529 1.00000000
1 0 0 1 1
0.06475875 1.00000000
1 1 1 5 1
442.79182587 0.00163911
104.75988837 0.01314352
33.37597945 0.06149771
12.30538796 0.18825909
4.86424757 0.36062611
1 1 1 1 1
1.96040271 1.00000000
1 1 1 1 1
0.78436734 1.00000000
1 1 1 1 1
0.19014165 1.00000000
1 1 1 1 1
0.05587437 1.00000000
# SILICON (12s,9p) -> [7s,5p]
SI Ahlrichs-VTZ
12
1 0 0 5 1
79079.43400000 0.00026431
11855.01000000 0.00204851
2697.70510000 0.01063724
762.87227000 0.04308248
247.28455000 0.13898279
1 0 0 1 1
87.93124000 1.00000000
1 0 0 2 1
33.82328400 0.44071543
13.86810800 0.20091165
1 0 0 1 1
3.99200170 1.00000000
1 0 0 1 1
1.46599250 1.00000000
1 0 0 1 1
0.25271086 1.00000000
1 0 0 1 1
0.09249167 1.00000000
1 1 1 5 1
483.02352000 0.00191615
114.25081000 0.01530977
36.38778600 0.07109436
13.41170400 0.21243244
5.28840330 0.38976302
1 1 1 1 1
2.13742190 1.00000000
1 1 1 1 1
0.86468463 1.00000000
1 1 1 1 1
0.25489855 1.00000000
1 1 1 1 1
0.07939703 1.00000000
# PHOSPHORUS (12s,9p) -> [7s,5p]
P Ahlrichs-VTZ
12
1 0 0 5 1
91049.04952500 0.00025380
13649.24886400 0.00196712
3105.94320740 0.01021606
878.25982630 0.04139916
284.63392907 0.13375415
1 0 0 1 1
101.20610005 1.00000000
1 0 0 2 1
38.97784142 0.45416113
16.04849407 0.20742198
1 0 0 1 1
4.72253391 1.00000000
1 0 0 1 1
1.78252219 1.00000000
1 0 0 1 1
0.33962968 1.00000000
1 0 0 1 1
0.12333860 1.00000000
1 1 1 5 1
528.44389328 -0.00228152
124.97149951 -0.01818364
39.79570925 -0.08394070
14.65754497 -0.24604714
5.75788928 -0.43655668
1 1 1 1 1
2.31232010 1.00000000
1 1 1 1 1
0.88993781 1.00000000
1 1 1 1 1
0.30467150 1.00000000
1 1 1 1 1
0.10078154 1.00000000
# SULFUR (12s,9p) -> [7s,5p]
S Ahlrichs-VTZ
12
1 0 0 5 1
103953.95000000 0.00024743
15583.78600000 0.00191777
3546.12930000 0.00996100
1002.68080000 0.04038643
324.90288000 0.13067523
1 0 0 1 1
115.51225000 1.00000000
1 0 0 2 1
44.52821000 0.50403551
18.39789200 0.23068051
1 0 0 1 1
5.51006830 1.00000000
1 0 0 1 1
2.12598670 1.00000000
1 0 0 1 1
0.43691893 1.00000000
1 0 0 1 1
0.15730851 1.00000000
1 1 1 5 1
606.69367000 0.00232296
143.50696000 0.01857053
45.74616000 0.08603274
16.87291200 0.25248431
6.63991960 0.44632742
1 1 1 1 1
2.67271350 1.00000000
1 1 1 1 1
1.00000890 1.00000000
1 1 1 1 1
0.35438942 1.00000000
1 1 1 1 1
0.11671305 1.00000000
# CHLORINE (12s,9p) -> [7s,5p]
CL Ahlrichs-VTZ
12
1 0 0 5 1
117805.79000000 0.00024181
17660.26500000 0.00187427
4018.59730000 0.00973629
1136.22310000 0.03949475
368.12062000 0.12797166
1 0 0 1 1
130.86154000 1.00000000
1 0 0 2 1
50.47901100 0.42874094
20.91680500 0.19668493
1 0 0 1 1
6.35313880 1.00000000
1 0 0 1 1
2.49480140 1.00000000
1 0 0 1 1
0.54335948 1.00000000
1 0 0 1 1
0.19434366 1.00000000
1 1 1 5 1
681.06879000 0.00236589
161.11359000 0.01894072
51.38663700 0.08784513
18.95851200 0.25707435
3.00351580 0.37152361
1 1 1 1 1
7.45652930 1.00000000
1 1 1 1 1
1.06093610 1.00000000
1 1 1 1 1
0.39452023 1.00000000
1 1 1 1 1
0.13323279 1.00000000
# ARGON (12s,9p) -> [7s,5p]
AR Ahlrichs-VTZ
12
1 0 0 5 1
132594.74255000 0.00025484
19877.21005100 0.00197533
4523.05259890 0.01026246
1278.80310450 0.04164867
414.25618940 0.13513377
1 0 0 1 1
147.24194110 1.00000000
1 0 0 2 1
56.82615538 0.45141633
23.60408598 0.20758832
1 0 0 1 1
7.25249520 1.00000000
1 0 0 1 1
2.88929799 1.00000000
1 0 0 1 1
0.65887983 1.00000000
1 0 0 1 1
0.23439561 1.00000000
1 1 1 5 1
828.33969804 0.00217730
196.06510758 0.01759744
62.68122758 0.08290592
23.22507784 0.24934103
9.21678155 0.45327281
1 1 1 1 1
3.75955330 1.00000000
1 1 1 1 1
1.43167859 1.00000000
1 1 1 1 1
0.51298266 1.00000000
1 1 1 1 1
0.16821487 1.00000000
# POTASSIUM (14s,9p) -> [8s,5p]
K Ahlrichs-VTZ
13
1 0 0 6 1
182594.27324000 -0.00022775
27369.00498600 -0.00176640
6229.17379710 -0.00919497
1764.58234860 -0.03745508
577.05120588 -0.12204454
210.24933364 -0.29898972
1 0 0 2 1
82.61783064 -0.40514697
33.23318452 -0.29253151
1 0 0 1 1
8.10649021 1.00000000
1 0 0 1 1
3.33402588 1.00000000
1 0 0 1 1
0.84554422 1.00000000
1 0 0 1 1
0.32821627 1.00000000
1 0 0 1 1
0.03640353 1.00000000
1 0 0 1 1
0.01764629 1.00000000
1 1 1 3 1
891.05446872 0.00218429
211.01581996 0.01758911
67.67141238 0.08177747
1 1 1 3 1
25.27148810 0.24565632
10.13895897 0.43398377
4.20186272 0.36237665
1 1 1 1 1
1.60294672 1.00000000
1 1 1 1 1
0.61461253 1.00000000
1 1 1 1 1
0.22199301 1.00000000
# CALCIUM (14s,9p) -> [8s,5p]
CA Ahlrichs-VTZ
13
1 0 0 6 1
202698.95519000 0.00022296
30382.46591500 0.00172932
6915.08331500 0.00900226
1959.02109840 0.03666989
640.93602075 0.11940987
233.97696836 0.29182526
1 0 0 2 1
92.28919831 0.40441528
37.25447991 0.29631289
1 0 0 1 1
9.13198433 1.00000000
1 0 0 1 1
3.81778579 1.00000000
1 0 0 1 1
1.04934751 1.00000000
1 0 0 1 1
0.42865992 1.00000000
1 0 0 1 1
0.06282264 1.00000000
1 0 0 1 1
0.02601624 1.00000000
1 1 1 3 1
1019.76076380 -0.00205986
241.59630759 -0.01665008
77.63701208 -0.07776460
1 1 1 3 1
29.11541943 -0.24180561
11.76259359 -0.43257799
4.92289242 -0.36732482
1 1 1 1 1
1.92232572 1.00000000
1 1 1 1 1
0.75796197 1.00000000
1 1 1 1 1
0.28430199 1.00000000
# SCANDIUM (14s,9p,5d) -> [8s,5p,3d]
SC Ahlrichs-VTZ
16
1 0 0 6 1
224356.94297000 0.00021996
33628.70606000 0.00170604
7654.01714830 0.00888153
2168.43965660 0.03618370
709.62663857 0.11783927
259.31731327 0.28791645
1 0 0 2 1
102.47803758 0.36705139
41.44313969 0.27161996
1 0 0 1 1
10.20185562 1.00000000
1 0 0 1 1
4.30449827 1.00000000
1 0 0 1 1
1.22194574 1.00000000
1 0 0 1 1
0.49725181 1.00000000
1 0 0 1 1
0.07272808 1.00000000
1 0 0 1 1
0.02939383 1.00000000
1 1 1 3 1
1154.99095920 0.00201027
273.70496612 0.01630507
88.06932731 0.07652789
1 1 1 3 1
33.11076003 0.23950904
13.43644075 0.43235380
5.65809846 0.36969429
1 1 1 1 1
2.24367043 1.00000000
1 1 1 1 1
0.88798004 1.00000000
1 1 1 1 1
0.33282410 1.00000000
1 2 2 3 1
19.23852404 0.02705466
5.11733059 0.13813250
1.65498839 0.34895303
1 2 2 1 1
0.54017605 1.00000000
1 2 2 1 1
0.16210625 1.00000000
# TITANIUM (14s,9p,5d) -> [8s,5p,3d]
TI Ahlrichs-VTZ
16
1 0 0 6 1
247254.20472000 -0.00022396
37060.74757700 -0.00173712
8435.17003120 -0.00904390
2389.82990200 -0.03685082
782.23119870 -0.12004208
286.06776406 -0.29336894
1 0 0 2 1
113.20644330 -0.39817815
45.84572039 -0.29713034
1 0 0 1 1
11.32852481 1.00000000
1 0 0 1 1
4.81252194 1.00000000
1 0 0 1 1
1.39576587 1.00000000
1 0 0 1 1
0.56327895 1.00000000
1 0 0 1 1
0.08051296 1.00000000
1 0 0 1 1
0.03192646 1.00000000
1 1 1 3 1
1298.41621070 0.00202474
307.75625781 0.01647259
99.13123393 0.07766728
1 1 1 3 1
37.34530556 0.24328820
15.21071260 0.44259359
6.43689814 0.38049636
1 1 1 1 1
2.58439289 1.00000000
1 1 1 1 1
1.02299933 1.00000000
1 1 1 1 1
0.38233959 1.00000000
1 2 2 3 1
23.46575100 0.02654283
6.33323007 0.13802285
2.07640799 0.35327843
1 2 2 1 1
0.69041160 1.00000000
1 2 2 1 1
0.21092515 1.00000000
# VANADIUM (14s,9p,5d) -> [8s,5p,3d]
V Ahlrichs-VTZ
16
1 0 0 6 1
271348.15944000 0.00021967
40672.00507800 0.00170386
9257.07613850 0.00887137
2622.73287730 0.03615432
858.59480185 0.11780891
314.19418650 0.28802536
1 0 0 2 1
124.47862127 0.42757917
50.46939931 0.32144231
1 0 0 1 1
12.51384691 1.00000000
1 0 0 1 1
5.34477581 1.00000000
1 0 0 1 1
1.57556313 1.00000000
1 0 0 1 1
0.63069033 1.00000000
1 0 0 1 1
0.08795444 1.00000000
1 0 0 1 1
0.03429692 1.00000000
1 1 1 3 1
1450.03193270 -0.00195174
343.75049884 -0.01592201
110.82521708 -0.07538526
1 1 1 3 1
41.82246455 -0.23665641
17.08807371 -0.43346920
7.26132189 -0.37433001
1 1 1 1 1
2.94581453 1.00000000
1 1 1 1 1
1.16502097 1.00000000
1 1 1 1 1
0.43399378 1.00000000
1 2 2 3 1
27.36033586 0.02664427
7.45427655 0.13999436
2.46322702 0.35761186
1 2 2 1 1
0.82499542 1.00000000
1 2 2 1 1
0.25262971 1.00000000
# CHROMIUM (14s,9p,5d) -> [8s,5p,3d]
CR Ahlrichs-VTZ
16
1 0 0 6 1
296910.38175000 0.00021632
44503.29798100 0.00167789
10129.08373100 0.00873677
2869.81253950 0.03561401
939.52851828 0.11612082
343.87667562 0.28429366
1 0 0 2 1
136.27242081 0.39618805
55.27493591 0.29934143
1 0 0 1 1
13.75371506 1.00000000
1 0 0 1 1
5.88930645 1.00000000
1 0 0 1 1
1.73667819 1.00000000
1 0 0 1 1
0.67619018 1.00000000
1 0 0 1 1
0.09218762 1.00000000
1 0 0 1 1
0.03612011 1.00000000
1 1 1 3 1
1608.87436700 0.00193645
381.42987006 0.01583901
123.01926841 0.07535015
1 1 1 3 1
46.44678213 0.23949451
19.00349476 0.44099403
8.08899654 0.38019976
1 1 1 1 1
3.30137039 1.00000000
1 1 1 1 1
1.28776241 1.00000000
1 1 1 1 1
0.46546844 1.00000000
1 2 2 3 1
27.54673373 0.03063326
7.46479407 0.15604066
2.43275243 0.37003058
1 2 2 1 1
0.78187818 1.00000000
1 2 2 1 1
0.21977378 1.00000000
# MANGANESE (14s,9p,5d) -> [8s,5p,3d]
MN Ahlrichs-VTZ
16
1 0 0 6 1
323081.74475000 -0.00021859
48425.98714700 -0.00169554
11021.92842100 -0.00882905
3122.86516830 -0.03599386
1022.57022110 -0.11736441
374.56667732 -0.28725943
1 0 0 2 1
148.65013953 -0.38025988
60.37905678 -0.28945411
1 0 0 1 1
15.06128904 1.00000000
1 0 0 1 1
6.48276872 1.00000000
1 0 0 1 1
1.95351315 1.00000000
1 0 0 1 1
0.77017850 1.00000000
1 0 0 1 1
0.10192025 1.00000000
1 0 0 1 1
0.03861975 1.00000000
1 1 1 3 1
1777.87868240 -0.00193316
421.57754180 -0.01584401
136.11333999 -0.07556898
1 1 1 3 1
51.50677863 -0.23597435
21.15322544 -0.43718792
9.04771442 -0.38024193
1 1 1 1 1
3.73085636 1.00000000
1 1 1 1 1
1.47053315 1.00000000
1 1 1 1 1
0.54391841 1.00000000
1 2 2 3 1
35.42481665 0.02827075
9.78132821 0.15071665
3.26707129 0.38158552
1 2 2 1 1
1.10282719 1.00000000
1 2 2 1 1
0.33748087 1.00000000
# IRON (14s,9p,5d) -> [8s,5p,3d]
FE Ahlrichs-VTZ
16
1 0 0 6 1
350644.12607000 0.00021930
52557.10447700 0.00170109
11962.15760300 0.00885852
3389.29879020 0.03611937
1109.94098140 0.11780528
406.75892124 0.28846626
1 0 0 2 1
161.55419196 0.38162019
65.67521118 0.29212575
1 0 0 1 1
16.42571322 1.00000000
1 0 0 1 1
7.09302818 1.00000000
1 0 0 1 1
2.15942851 1.00000000
1 0 0 1 1
0.84771349 1.00000000
1 0 0 1 1
0.11079496 1.00000000
1 0 0 1 1
0.04131680 1.00000000
1 1 1 3 1
1953.60453190 0.00193816
463.29314066 0.01591620
149.67493331 0.07614915
1 1 1 3 1
56.70711203 0.23624430
23.34102887 0.43978885
10.01139316 0.38362586
1 1 1 1 1
4.15640196 1.00000000
1 1 1 1 1
1.63695826 1.00000000
1 1 1 1 1
0.60376297 1.00000000
1 2 2 3 1
38.96644239 0.02788407
10.79897088 0.14863135
3.61297484 0.36912959
1 2 2 1 1
1.21302858 1.00000000
1 2 2 1 1
0.36523978 1.00000000
# COBALT (14s,9p,5d) -> [8s,5p,3d]
CO Ahlrichs-VTZ
16
1 0 0 6 1
379411.77461000 -0.00021548
56868.93439600 -0.00167144
12943.60846200 -0.00870445
3667.45326010 -0.03549617
1201.14045910 -0.11581023
440.33919478 -0.28374608
1 0 0 2 1
175.00035297 -0.38404173
71.19098155 -0.29545416
1 0 0 1 1
17.84900792 1.00000000
1 0 0 1 1
7.72760703 1.00000000
1 0 0 1 1
2.37080608 1.00000000
1 0 0 1 1
0.92628272 1.00000000
1 0 0 1 1
0.11908621 1.00000000
1 0 0 1 1
0.04378239 1.00000000
1 1 1 3 1
2137.60077680 -0.00190579
506.97292174 -0.01567839
163.87524881 -0.07522963
1 1 1 3 1
62.15189899 -0.23369231
25.63233144 -0.43693103
11.02073903 -0.38210863
1 1 1 1 1
4.60243415 1.00000000
1 1 1 1 1
1.81028322 1.00000000
1 1 1 1 1
0.66569224 1.00000000
1 2 2 3 1
42.92437278 0.02975487
11.94080960 0.15885714
4.00372105 0.38970618
1 2 2 1 1
1.34125669 0.49652611
1 2 2 1 1
0.40011242 0.32719933
# NICKEL (14s,9p,5d) -> [8s,5p,3d]
NI Ahlrichs-VTZ
16
1 0 0 6 1
409347.86899000 0.00021252
61355.83925500 0.00164849
13964.85812800 0.00858533
3956.85986990 0.03501533
1296.02904740 0.11427673
475.27876516 0.28015250
1 0 0 2 1
188.98838775 0.39246284
76.92873698 0.30331302
1 0 0 1 1
19.33182873 1.00000000
1 0 0 1 1
8.38763997 1.00000000
1 0 0 1 1
2.58943429 1.00000000
1 0 0 1 1
1.00713747 1.00000000
1 0 0 1 1
0.12732573 1.00000000
1 0 0 1 1
0.04618981 1.00000000
1 1 1 3 1
2329.83843860 -0.00184142
552.60693015 -0.01517369
178.71193584 -0.07300467
1 1 1 3 1
67.84175081 -0.23224845
28.02803353 -0.43596047
12.07646920 -0.38213786
1 1 1 1 1
5.06941867 1.00000000
1 1 1 1 1
1.99118952 1.00000000
1 1 1 1 1
0.73006888 1.00000000
1 2 2 3 1
47.08830365 0.03152258
13.14406723 0.16855326
4.41585895 0.40930005
1 2 2 1 1
1.47699966 0.51501528
1 2 2 1 1
0.43728965 0.33962671
# COPPER (14s,9p,5d) -> [8s,5p,3d]
CU Ahlrichs-VTZ
16
1 0 0 6 1
441087.25070000 -0.00021814
66112.02118700 -0.00169219
15047.01142500 -0.00881371
4263.42730840 -0.03595466
1396.38157970 -0.11742970
511.96055788 -0.28844267
1 0 0 2 1
203.45426948 -0.42678899
82.79233703 -0.33044129
1 0 0 1 1
20.85428563 1.00000000
1 0 0 1 1
9.04106796 1.00000000
1 0 0 1 1
2.75181352 1.00000000
1 0 0 1 1
1.04348565 1.00000000
1 0 0 1 1
0.11172292 1.00000000
1 0 0 1 1
0.04104102 1.00000000
1 1 1 3 1
2530.09656710 0.00191379
600.09792954 0.01579767
194.08204479 0.07627126
1 1 1 3 1
73.67182138 0.23881452
30.44736969 0.44980016
13.12271488 0.39337682
1 1 1 1 1
5.52148400 1.00000000
1 1 1 1 1
2.14579221 1.00000000
1 1 1 1 1
0.76797489 1.00000000
1 2 2 3 1
47.31374370 0.03239976
13.15468845 0.16822707
4.36628857 0.38494430
1 2 2 1 1
1.41220659 1.00000000
1 2 2 1 1
0.38840713 1.00000000
# ZINC (13s,9p,5d) -> [8s,5p,3d]
ZN Ahlrichs-VTZ
16
1 0 0 6 1
472745.94164000 -0.00021701
70858.09948400 -0.00168338
16127.63973300 -0.00876775
4569.76143200 -0.03576876
1496.97653790 -0.11680699
549.25646888 -0.28670653
1 0 0 2 1
218.59011012 -0.42684317
89.06882333 -0.33251990
1 0 0 1 1
22.47575169 1.00000000
1 0 0 1 1
9.78369909 1.00000000
1 0 0 1 1
3.04760979 1.00000000
1 0 0 1 1
1.17513102 1.00000000
1 0 0 1 1
0.14336738 1.00000000
1 0 0 1 1
0.05076150 1.00000000
1 1 1 3 1
2738.99098490 -0.00187091
649.72995198 -0.01546153
210.29129074 -0.07475263
1 1 1 3 1
79.95436037 -0.23286955
33.13129045 -0.44019360
14.32639584 -0.38736391
1 1 1 1 1
6.06586466 1.00000000
1 1 1 1 1
2.37537196 1.00000000
1 1 1 1 1
0.86596317 1.00000000
1 2 2 3 1
56.07966480 0.02959823
15.74825910 0.15879185
5.30989277 0.37984178
1 2 2 1 1
1.77346525 1.00000000
1 2 2 1 1
0.51963234 1.00000000
# GALLIUM (14s,11p,5p) -> [8s,6p,2d]
GA Ahlrichs-VTZ
16
1 0 0 6 1
505335.63296000 0.00020974
75742.78384400 0.00162697
17239.46630500 0.00847412
4884.93793620 0.03457115
1600.54267360 0.11286666
587.75692288 0.27673632
1 0 0 2 1
234.30109797 0.38518444
95.61161803 0.30199565
1 0 0 1 1
24.16975022 1.00000000
1 0 0 1 1
10.57060341 1.00000000
1 0 0 1 1
3.38732467 1.00000000
1 0 0 1 1
1.33299479 1.00000000
1 0 0 1 1
0.19249282 1.00000000
1 0 0 1 1
0.07055192 1.00000000
1 1 1 3 1
2971.60789700 0.00159917
705.19903787 0.01322248
228.76520451 0.06379157
1 1 1 3 1
87.45639108 0.21775083
36.54023197 0.41394919
15.97457972 0.37538236
1 1 1 1 1
6.88706115 1.00000000
1 1 1 2 1
2.83185891 0.58552518
1.10780100 0.33671543
1 1 1 1 1
0.23450859 1.00000000
1 1 1 1 1
0.06362688 1.00000000
1 2 2 4 1
65.34464181 0.02737834
18.50057752 0.15105669
6.31620584 0.37491843
2.16388325 0.47510265
1 2 2 1 1
0.66688378 1.00000000
# GERMANIUM (14s,11p,5d) -> [8s,6p,2d]
GE Ahlrichs-VTZ
16
1 0 0 6 1
538981.20859000 -0.00021201
80785.76895400 -0.00164460
18387.32153900 -0.00856607
5210.33695140 -0.03494637
1707.48907720 -0.11406152
627.54854073 -0.27936328
1 0 0 2 1
250.56696133 -0.39100943
102.39333101 -0.30845092
1 0 0 1 1
25.92392334 1.00000000
1 0 0 1 1
11.38908119 1.00000000
1 0 0 1 1
3.74728089 1.00000000
1 0 0 1 1
1.50277333 1.00000000
1 0 0 1 1
0.24441034 1.00000000
1 0 0 1 1
0.09120539 1.00000000
1 1 1 3 1
3196.85712120 0.00150930
758.78574707 0.01248854
246.40186162 0.06025329
1 1 1 3 1
94.42908948 0.22636610
39.60233327 0.43152372
17.39402322 0.39496423
1 1 1 1 1
7.54688724 1.00000000
1 1 1 2 1
3.14979478 0.59773653
1.26514858 0.34946773
1 1 1 1 1
0.30024032 1.00000000
1 1 1 1 1
0.08731919 1.00000000
1 2 2 4 1
74.77644790 0.02576022
21.30776273 0.14540992
7.34529660 0.37136368
2.56568815 0.48003150
1 2 2 1 1
0.81988587 1.00000000
# ARSENIC (14s,11p,5d) -> [8s,6p,2d]
AS Ahlrichs-VTZ
16
1 0 0 6 1
573690.51140000 -0.00021423
85988.18345500 -0.00166187
19571.47427000 -0.00865618
5546.03098040 -0.03531404
1817.83619470 -0.11523139
668.63675492 -0.28192647
1 0 0 2 1
267.38795948 -0.39133530
109.41335253 -0.31052652
1 0 0 1 1
27.73776682 1.00000000
1 0 0 1 1
12.23852867 1.00000000
1 0 0 1 1
4.12659204 1.00000000
1 0 0 1 1
1.68350203 1.00000000
1 0 0 1 1
0.29954010 1.00000000
1 0 0 1 1
0.11318867 1.00000000
1 1 1 3 1
3425.09753580 -0.00147374
813.08797098 -0.01220147
264.28414769 -0.05885734
1 1 1 3 1
101.51263702 -0.20573149
42.72235068 -0.39286344
18.84511398 -0.36196398
1 1 1 1 1
8.22544553 1.00000000
1 1 1 2 1
3.47663635 -0.59644553
1.42859183 -0.35023592
1 1 1 1 1
0.37149795 1.00000000
1 1 1 1 1
0.11244761 1.00000000
1 2 2 4 1
84.44262164 0.02452047
24.18805173 0.14110224
8.40378336 0.36874385
2.98119494 0.48410290
1 2 2 1 1
0.97923124 1.00000000
# SELENIUM (14s,11p,5d) -> [8s,6p,2d]
SE Ahlrichs-VTZ
16
1 0 0 6 1
609461.56165000 0.00020666
91349.72846900 0.00160315
20791.84491000 0.00835041
5892.00094020 0.03406659
1931.57955230 0.11113200
711.02173299 0.27160877
1 0 0 2 1
284.76563000 0.40353358
116.67280336 0.32201538
1 0 0 1 1
29.61137985 1.00000000
1 0 0 1 1
13.11892160 1.00000000
1 0 0 1 1
4.52522746 1.00000000
1 0 0 1 1
1.87476785 1.00000000
1 0 0 1 1
0.35857738 1.00000000
1 0 0 1 1
0.13617744 1.00000000
1 1 1 3 1
3656.26581730 0.00147141
868.08211673 0.01218823
282.38879090 0.05878047
1 1 1 3 1
108.68249518 0.22385126
45.88042837 0.42784038
20.31363321 0.39569868
1 1 1 1 1
8.91386778 1.00000000
1 1 1 2 1
3.80294301 0.58895017
1.59116635 0.34147004
1 1 1 1 1
0.44755579 1.00000000
1 1 1 1 1
0.13236319 1.00000000
1 2 2 4 1
94.49379399 0.02349045
27.18650893 0.13749366
9.50887420 0.36646763
3.41754418 0.48752299
1 2 2 1 1
1.14814587 1.00000000
# BROMINE (14s,11p,5d) -> [8s,6p,2d]
BR Ahlrichs-VTZ
16
1 0 0 6 1
646312.41039000 0.00020844
96873.03890000 0.00161696
22048.96757400 0.00842249
6248.35574820 0.03436088
2048.74679770 0.11206361
754.70826963 0.27360431
1 0 0 2 1
302.69689103 0.40561280
124.16866898 0.32541501
1 0 0 1 1
31.54428107 1.00000000
1 0 0 1 1
14.02943598 1.00000000
1 0 0 1 1
4.94166792 1.00000000
1 0 0 1 1
2.07566180 1.00000000
1 0 0 1 1
0.42101474 1.00000000
1 0 0 1 1
0.16058114 1.00000000
1 1 1 3 1
3890.71817980 0.00151198
923.85869493 0.01252930
300.75537085 0.06040559
1 1 1 3 1
115.96376914 0.21102289
49.09327108 0.40341288
21.81039205 0.37386481
1 1 1 1 1
9.61901356 1.00000000
1 1 1 2 1
4.13415490 0.59931625
1.75495989 0.33979400
1 1 1 1 1
0.52801532 1.00000000
1 1 1 1 1
0.15604838 1.00000000
1 2 2 4 1
104.85732970 0.02264931
30.28008054 0.13456250
10.65149713 0.36469675
3.87058934 0.49046477
1 2 2 1 1
1.32429969 1.00000000
# KRYPTON (14s,10p,5d) -> [8s,6p,2d]
KR Ahlrichs-VTZ
16
1 0 0 6 1
684221.99700000 0.00020939
102555.20043000 0.00162431
23342.39377500 0.00846082
6615.08355070 0.03451693
2169.34386770 0.11254581
799.69607957 0.27450859
1 0 0 2 1
321.18212105 0.33928755
131.90111670 0.27359932
1 0 0 1 1
33.53647301 1.00000000
1 0 0 1 1
14.96988855 1.00000000
1 0 0 1 1
5.37553951 1.00000000
1 0 0 1 1
2.28584796 1.00000000
1 0 0 1 1
0.48690237 1.00000000
1 0 0 1 1
0.18641012 1.00000000
1 1 1 3 1
4128.69931990 -0.00156360
980.47534405 -0.01296144
319.40135820 -0.06246445
1 1 1 3 1
123.36181040 -0.21245677
52.36231874 -0.40604316
23.33542509 -0.37652208
1 1 1 1 1
10.34074505 1.00000000
1 1 1 2 1
4.46940780 0.55671931
1.91778549 0.30604453
1 1 1 1 1
0.61259064 1.00000000
1 1 1 1 1
0.18236405 1.00000000
1 2 2 4 1
115.56236667 0.02194406
33.47724715 0.13211460
11.83479974 0.36327650
4.34154927 0.49302860
1 2 2 1 1
1.50813570 1.00000000
# BASIS="Ahlrichs pVDZ"
#Elements References
#-------- ----------
#H - Kr: A. Schafer, H. Horn and R. Ahlrichs, J. Chem. Phys. 97, 2571 (1992).
#Elements References
#-------- ----------
#H - Kr: R. Ahlrichs and coworkers, (mostly unpublished)
#
# HYDROGEN (4s) -> [2s]
# HYDROGEN (1p)
H Ahlrichs-pVDZ
3
1 0 0 3 1
13.01070100 0.01968216
1.96225720 0.13796524
0.44453796 0.47831935
1 0 0 1 1
0.12194962 1.00000000
1 1 1 1 1
0.80000000 1.00000000
# HELIUM (4s) -> [2s]
# HELIUM (1p)
HE Ahlrichs-pVDZ
3
1 0 0 3 1
38.35493674 0.02381429
5.76890815 0.15490907
1.23994070 0.46998097
1 0 0 1 1
0.29757816 1.00000000
1 1 1 1 1
1.00000000 1.00000000
# LITHIUM (7s) -> [3s]
# LITHIUM (1p)
LI Ahlrichs-pVDZ
4
1 0 0 5 1
266.27785516 0.00649202
40.06978345 0.04774786
9.05599444 0.20268796
2.45030091 0.48606575
0.72209572 0.43626978
1 0 0 1 1
0.05281088 1.00000000
1 0 0 1 1
0.02096095 1.00000000
1 1 1 1 1
0.17000000 1.00000000
# BERYLLIUM (7s) -> [3s]
# BERYLLIUM (2p)
BE Ahlrichs-pVDZ
5
1 0 0 5 1
515.18616125 0.00556153
77.51103760 0.04119007
17.55248169 0.17913378
4.80289406 0.44736716
1.45162143 0.42009582
1 0 0 1 1
0.13281634 1.00000000
1 0 0 1 1
0.04583737 1.00000000
1 1 1 3 1
3.63169171 -0.02903400
0.71695694 -0.16877854
0.19541933 -0.51403420
1 1 1 1 1
0.06051547 1.00000000
# BORON (7s,4p) -> [3s,2p]
# BORON (1d)
B Ahlrichs-pVDZ
6
1 0 0 5 1
839.31830086 -0.00559292
126.26464843 -0.04156552
28.62060076 -0.18299817
7.87937227 -0.46540392
2.40888572 -0.44173885
1 0 0 1 1
0.25105109 1.00000000
1 0 0 1 1
0.08364887 1.00000000
1 1 1 3 1
6.03322236 -0.03560367
1.24991579 -0.19895776
0.33871676 -0.50850203
1 1 1 1 1
0.09641563 1.00000000
1 2 2 1 1
0.50000000 1.00000000
# CARBON (7s,4p) -> [3s,2p]
# CARBON (1d)
C Ahlrichs-pVDZ
6
1 0 0 5 1
1238.40169380 0.00545688
186.29004992 0.04063841
42.25117635 0.18025594
11.67655793 0.46315122
3.59305065 0.44087173
1 0 0 1 1
0.40245147 1.00000000
1 0 0 1 1
0.13090183 1.00000000
1 1 1 3 1
9.46809706 0.03838787
2.01035451 0.21117025
0.54771005 0.51328172
1 1 1 1 1
0.15268614 1.00000000
1 2 2 1 1
0.80000000 1.00000000
# NITROGEN (7s,4p) -> [3s,2p]
# NITROGEN (1d)
N Ahlrichs-pVDZ
6
1 0 0 5 1
1712.84158530 -0.00539341
257.64812677 -0.04022158
58.45824585 -0.17931145
16.19836791 -0.46376318
5.00526008 -0.44171423
1 0 0 1 1
0.58731857 1.00000000
1 0 0 1 1
0.18764592 1.00000000
1 1 1 3 1
13.57147023 -0.04007240
2.92573729 -0.21807045
0.79927751 -0.51294466
1 1 1 1 1
0.21954348 1.00000000
1 2 2 1 1
1.00000000 1.00000000
# OXYGEN (7s,4p) -> [3s,2p]
# OXYGEN (1d)
O Ahlrichs-pVDZ
6
1 0 0 5 1
2266.17677850 -0.00534318
340.87010191 -0.03989004
77.36313517 -0.17853912
21.47964494 -0.46427685
6.65894331 -0.44309745
1 0 0 1 1
0.80975976 1.00000000
1 0 0 1 1
0.25530772 1.00000000
1 1 1 3 1
17.72150432 0.04339457
3.86355054 0.23094121
1.04809209 0.51375311
1 1 1 1 1
0.27641544 1.00000000
1 2 2 1 1
1.20000000 1.00000000
# FLUORINE (7s,4p) -> [3s,2p]
# FLUORINE (1d)
F Ahlrichs-pVDZ
6
1 0 0 5 1
2894.83259900 -0.00534083
435.41939120 -0.03990426
98.84332887 -0.17912768
27.48519800 -0.46758091
8.54054982 -0.44653131
1 0 0 1 1
1.06545780 1.00000000
1 0 0 1 1
0.33247347 1.00000000
1 1 1 3 1
22.69663392 -0.04521287
4.98723393 -0.23754317
1.34916140 -0.51287354
1 1 1 1 1
0.34829882 1.00000000
1 2 2 1 1
1.40000000 1.00000000
# NEON (7s,4p) -> [3s,2p]
# NEON (1d)
NE Ahlrichs-pVDZ
6
1 0 0 5 1
3598.97366250 -0.00532593
541.32073112 -0.03981742
122.90450062 -0.17914358
34.21661702 -0.46893583
10.65058412 -0.44782538
1 0 0 1 1
1.35459540 1.00000000
1 0 0 1 1
0.41919363 1.00000000
1 1 1 3 1
28.42405379 -0.04603194
6.28225110 -0.23993183
1.69787151 -0.50871725
1 1 1 1 1
0.43300700 1.00000000
1 2 2 1 1
1.88800000 1.00000000
# SODIUM (10s,5p) -> [4s,1p]
# SODIUM (1p)
NA Ahlrichs-pVDZ
6
1 0 0 5 1
4098.20039080 -0.00585359
616.49374031 -0.04364716
139.96644001 -0.19431466
39.07344105 -0.48685066
11.92984721 -0.41881705
1 0 0 3 1
20.65996603 0.08594969
1.98388610 -0.56359144
0.64836324 -0.51954009
1 0 0 1 1
0.05244397 1.00000000
1 0 0 1 1
0.02804816 1.00000000
1 1 1 5 1
75.40186202 0.01543536
17.27481898 0.09973829
5.18423474 0.31209594
1.66012120 0.49295675
0.51232529 0.32420398
1 1 1 1 1
0.05200000 1.00000000
# MAGNESIUM (10s,5p) -> [4s,1p]
# MAGNESIUM (1p)
MG Ahlrichs-pVDZ
6
1 0 0 5 1
4953.83391960 -0.00577790
745.18044154 -0.04312476
169.21604972 -0.19268217
47.30067202 -0.48641439
14.46133697 -0.42550894
1 0 0 3 1
24.76817479 0.08795697
2.49409453 -0.55165058
0.87807585 -0.53443295
1 0 0 1 1
0.08721278 1.00000000
1 0 0 1 1
0.03359929 1.00000000
1 1 1 5 1
98.05301049 -0.01448056
22.58693228 -0.09549575
6.83915098 -0.30787673
2.23328438 -0.49936293
0.71606599 -0.31503476
1 1 1 1 1
0.18914796 1.00000000
# ALUMINUM (10s,7p) -> [4s,3p]
# ALUMINUM (1d)
AL Ahlrichs-pVDZ
8
1 0 0 5 1
5887.57270300 0.00134833
885.61225996 0.01007158
201.13604899 0.04513245
56.28497467 0.11461268
17.22955124 0.10159609
1 0 0 3 1
29.34024992 0.06934745
3.04396304 -0.42528118
1.12855395 -0.41449832
1 0 0 1 1
0.14234175 1.00000000
1 0 0 1 1
0.05440019 1.00000000
1 1 1 5 1
145.11918809 0.00639634
33.71789483 0.04418936
10.36986308 0.15581576
3.51356160 0.28635287
1.19800503 0.22921423
1 1 1 1 1
0.26583006 1.00000000
1 1 1 1 1
0.07100336 1.00000000
1 2 2 1 1
0.30000000 1.00000000
# SILICON (10s,7p) -> [4s,3p]
# SILICON (1d)
SI Ahlrichs-pVDZ
8
1 0 0 5 1
6903.71186860 0.00133740
1038.43464190 0.00999665
235.87581480 0.04491017
66.06938517 0.11463639
20.24794576 0.10280064
1 0 0 3 1
34.35348173 0.07083729
3.63707882 -0.43028836
1.40020486 -0.41382775
1 0 0 1 1
0.20484415 1.00000000
1 0 0 1 1
0.07799410 1.00000000
1 1 1 5 1
179.83907373 0.00619167
41.90725885 0.04339943
12.95529437 0.15632019
4.43832674 0.29419997
1.54622479 0.23536824
1 1 1 1 1
0.35607612 1.00000000
1 1 1 1 1
0.10008514 1.00000000
1 2 2 1 1
0.35000000 1.00000000
# PHOSPHORUS (10s,7p) -> [4s,3p]
# PHOSPHORUS (1d)
P Ahlrichs-pVDZ
8
1 0 0 5 1
8002.47951060 0.00575035
1203.68135900 0.04300763
273.44227031 0.19363986
76.65554152 0.49651693
23.51692744 0.44983262
1 0 0 3 1
39.79168344 0.09518813
4.27703433 -0.57649840
1.69402569 -0.54239584
1 0 0 1 1
0.27567675 1.00000000
1 0 0 1 1
0.10495590 1.00000000
1 1 1 5 1
219.50755823 0.00921006
51.27415503 0.06540977
15.92159589 0.24033730
5.50699135 0.46318322
1.95377194 0.37392563
1 1 1 1 1
0.47803398 1.00000000
1 1 1 1 1
0.13657953 1.00000000
1 2 2 1 1
0.45000000 1.00000000
# SULFUR (10s,7p) -> [4s,3p]
# SULFUR (1d)
S Ahlrichs-pVDZ
8
1 0 0 5 1
9184.93030100 -0.00222944
1381.51055030 -0.01668303
313.87147580 -0.07526244
88.05387062 -0.19376827
27.03991491 -0.17718021
1 0 0 3 1
45.64873130 -0.10736063
4.96645223 0.65066293
2.01162420 0.59712155
1 0 0 1 1
0.35661077 1.00000000
1 0 0 1 1
0.13507221 1.00000000
1 1 1 5 1
261.98233439 -0.00927299
61.30689474 -0.06654767
19.10372989 -0.24828596
6.65677204 -0.48703847
2.39596352 -0.39337850
1 1 1 1 1
0.61776162 1.00000000
1 1 1 1 1
0.16993377 1.00000000
1 2 2 1 1
0.55000000 1.00000000
# CHLORINE (10s,7p) -> [4s,3p]
# CHLORINE (1d)
CL Ahlrichs-pVDZ
8
1 0 0 5 1
10449.82756600 0.00197084
1571.73652210 0.01475473
357.12065523 0.06667911
100.25185935 0.17228924
30.81272755 0.15883786
1 0 0 3 1
51.92378943 -0.10009299
5.70457610 0.60841753
2.35083768 0.54352153
1 0 0 1 1
0.44605125 1.00000000
1 0 0 1 1
0.16848856 1.00000000
1 1 1 5 1
307.66790569 -0.00878015
72.10201551 -0.06356336
22.53268026 -0.24016428
7.89917654 -0.47798867
2.87672683 -0.38515850
1 1 1 1 1
0.77459364 1.00000000
1 1 1 1 1
0.21037700 1.00000000
1 2 2 1 1
0.65000000 1.00000000
# ARGON (10s,7p) -> [4s,3p]
# ARGON (1d)
AR Ahlrichs-pVDZ
8
1 0 0 5 1
11797.11976500 0.00202145
1774.35227530 0.01513985
403.18875733 0.06852540
113.24933999 0.17762929
34.83529819 0.16496495
1 0 0 3 1
58.61477504 -0.10343394
6.49220451 0.63133366
2.71170144 0.54887572
1 0 0 1 1
0.54412975 1.00000000
1 0 0 1 1
0.20517411 1.00000000
1 1 1 5 1
356.28707256 -0.00873218
83.59313287 -0.06368032
26.18670403 -0.24311907
9.22572759 -0.48956070
3.39227550 -0.39229190
1 1 1 1 1
0.94740534 1.00000000
1 1 1 1 1
0.25659135 1.00000000
1 2 2 1 1
0.96900000 1.00000000
# POTASSIUM (14s,8p) -> [5s,2p]
# POTASSIUM (1p)
K Ahlrichs-pVDZ
8
1 0 0 6 1
31478.74676400 0.00398387
4726.88760660 0.03050176
1075.43453530 0.15073753
303.39811023 0.51912940
98.32711283 1.03669570
33.63622218 0.76398963
1 0 0 3 1
65.63920996 -0.28242617
7.31625922 1.69149359
2.89025801 1.29653320
1 0 0 3 1
4.54597490 -0.00763436
0.70404124 0.02563572
0.28266889 0.01660686
1 0 0 1 1
0.02905816 1.00000000
1 0 0 1 1
0.01211164 1.00000000
1 1 1 5 1
361.22492154 0.02090648
84.67022217 0.15043642
26.46908824 0.55440061
9.26580776 1.04090100
3.34233883 0.67825341
1 1 1 3 1
1.51008761 0.75248191
0.56568375 1.37085850
0.20817008 0.66047633
1 1 1 1 1
0.04173700 1.00000000
# CALCIUM (14s,8p) -> [5s,2p]
# CALCIUM (1p)
CA Ahlrichs-pVDZ
8
1 0 0 6 1
35138.71392900 0.00394825
5276.41113480 0.03023424
1200.46925890 0.14952020
338.71810542 0.51597346
109.85385922 1.03395103
37.60888030 0.76937934
1 0 0 3 1
73.10797755 -0.28268525
8.24077057 1.67960921
3.29598130 1.28037660
1 0 0 3 1
5.23418009 -0.00768686
0.84187221 0.02538238
0.36510294 0.01651217
1 0 0 1 1
0.05122240 1.00000000
1 0 0 1 1
0.01982511 1.00000000
1 1 1 5 1
413.11313893 0.02032714
96.93578622 0.14730276
30.37215466 0.54887167
10.68477683 1.04406598
3.88212583 0.68653491
1 1 1 3 1
1.79930163 0.75410247
0.69189057 1.34092966
0.26364024 0.56391989
1 1 1 1 1
0.07497900 1.00000000
# SCANDIUM (14s,8p,5d) -> [5s,2p,2d]
# SCANDIUM (1p)
SC Ahlrichs-pVDZ
10
1 0 0 6 1
38956.08180400 0.00392932
5849.57336370 0.03009322
1330.88131540 0.14890371
375.55534165 0.51464283
121.87261370 1.03377081
41.76024373 0.77436852
1 0 0 3 1
81.06063395 -0.28318552
9.20598240 1.67708070
3.70632157 1.25947337
1 0 0 3 1
5.98889100 -0.00778214
0.97363432 0.02549969
0.42041019 0.01619156
1 0 0 1 1
0.05944055 1.00000000
1 0 0 1 1
0.02289781 1.00000000
1 1 1 5 1
466.31481262 0.01998430
109.51217097 0.14561043
34.37592183 0.54687466
12.14209696 1.04790060
4.43367677 0.68894890
1 1 1 3 1
2.09712919 0.75619215
0.80977607 1.31782122
0.30834047 0.54312268
1 2 2 4 1
19.24033493 0.02703908
5.11789959 0.13803685
1.65542788 0.34869086
0.54016356 0.48594186
1 2 2 1 1
0.16211215 1.00000000
1 1 1 1 1
0.08974800 1.00000000
# TITANIUM (14s,8p,5d) -> [5s,2p,2d]
# TITANIUM (1p)
TI Ahlrichs-pVDZ
10
1 0 0 6 1
42961.51218500 0.00391276
6450.97591690 0.02996982
1467.72109150 0.14836353
414.20997355 0.51347285
134.48715840 1.03353655
46.12220980 0.77854234
1 0 0 3 1
89.44776254 -0.28385401
10.22334606 1.67727853
4.13537743 1.24119285
1 0 0 3 1
6.78961815 -0.00784000
1.11067307 0.02549549
0.47565976 0.01606117
1 0 0 1 1
0.06598696 1.00000000
1 0 0 1 1
0.02521034 1.00000000
1 1 1 5 1
522.03684782 0.01975418
122.68649489 0.14460678
38.57290361 0.54669004
13.67216932 1.05316475
5.01185294 0.69111213
1 1 1 3 1
2.41319283 0.75803437
0.93252270 1.30362414
0.35429058 0.53638653
1 2 2 4 1
23.46512596 0.02653638
6.33325938 0.13796454
2.07664899 0.35312644
0.69027362 0.48647124
1 2 2 1 1
0.21088739 0.33026314
1 1 1 1 1
0.10156100 1.00000000
# VANADIUM (14s,8p,5d) -> [5s,2p,2d]
# VANADIUM (1p)
V Ahlrichs-pVDZ
10
1 0 0 6 1
47160.37606000 0.00144987
7081.41108710 0.01110644
1611.16212230 0.05500542
454.72940551 0.19060253
147.71321208 0.38435023
50.69953895 0.29095547
1 0 0 3 1
98.26249267 -0.10942338
11.29429310 0.64539490
4.58533601 0.47117881
1 0 0 3 1
7.63596896 -0.22454949
1.25398367 0.72594853
0.53271935 0.45560583
1 0 0 1 1
0.07224624 1.00000000
1 0 0 1 1
0.02735809 1.00000000
1 1 1 5 1
580.55044988 0.00973151
136.52341127 0.07153124
42.98395882 0.27197688
15.28279876 0.52618989
5.62024952 0.34452533
1 1 1 3 1
2.74853864 0.34040396
1.06185501 0.57983996
0.40235519 0.23911643
1 2 2 4 1
27.35843402 0.02664193
7.45406043 0.13995312
2.46339178 0.35751067
0.82480925 0.48488354
1 2 2 1 1
0.25257905 0.32332845
1 1 1 1 1
0.11124800 1.00000000
# CHROMIUM (14s,8p,5d) -> [5s,2p,2d]
# CHROMIUM (1p)
CR Ahlrichs-pVDZ
10
1 0 0 6 1
51528.08634900 0.00144058
7737.21034870 0.01103620
1760.37484700 0.05467665
496.87706544 0.18965038
161.46520598 0.38295413
55.46635227 0.29090051
1 0 0 3 1
107.54732999 -0.10932281
12.40867190 0.64472599
5.04236288 0.46262713
1 0 0 3 1
8.54616402 -0.22711013
1.39004412 0.73301528
0.56066603 0.44225565
1 0 0 1 1
0.07148371 1.00000000
1 0 0 1 1
0.02825069 1.00000000
1 1 1 5 1
640.48536096 0.00961267
150.69711194 0.07088983
47.50375530 0.27065259
16.93412017 0.52437343
6.24096806 0.34107995
1 1 1 3 1
3.08854632 0.33973987
1.17910478 0.57272063
0.43369774 0.24582728
1 2 2 4 1
27.55947943 0.03061249
7.46870203 0.15593271
2.43459036 0.36984421
0.78244755 0.47071118
1 2 2 1 1
0.21995774 0.33941650
1 1 1 1 1
0.12067500 1.00000000
# MANGANESE (14s,8p,5d) -> [5s,2p,2d]
# MANGANESE (1p)
MN Ahlrichs-pVDZ
10
1 0 0 6 1
56137.00903700 0.00143213
8429.20639430 0.01097251
1917.82772330 0.05438247
541.36230198 0.18884335
176.00069142 0.38198025
60.50047701 0.29156773
1 0 0 3 1
117.17282882 -0.10933661
13.59697337 0.64305039
5.54839963 0.45848971
1 0 0 3 1
9.46628535 -0.22538977
1.55950061 0.72307759
0.65230206 0.45300722
1 0 0 1 1
0.08400373 1.00000000
1 0 0 1 1
0.03125610 1.00000000
1 1 1 5 1
706.00497535 0.00950555
166.19728820 0.07035627
52.45206191 0.27005557
18.74693286 0.52574345
6.92829916 0.34254033
1 1 1 3 1
3.47722049 0.33994074
1.34069064 0.57203836
0.50498803 0.23847606
1 2 2 4 1
35.42326493 0.02698530
9.78142215 0.14383459
3.26734888 0.36418958
1.10264722 0.48152671
1 2 2 1 1
0.33743206 0.31458754
1 1 1 1 1
0.12765000 1.00000000
# IRON (14s,8p,5d) -> [5s,2p,2d]
# IRON (1p)
FE Ahlrichs-pVDZ
10
1 0 0 6 1
60923.64064300 0.00143023
9147.88939820 0.01095879
2081.35059270 0.05433255
587.55977067 0.18884995
191.09043990 0.38253070
65.73273011 0.29308336
1 0 0 3 1
127.25891928 -0.10964565
14.83091301 0.64387631
6.06533074 0.45472347
1 0 0 3 1
10.44994371 -0.22539640
1.72452280 0.72164398
0.71772177 0.44985493
1 0 0 1 1
0.09144983 1.00000000
1 0 0 1 1
0.03370669 1.00000000
1 1 1 5 1
773.43750995 0.00943257
182.15149714 0.07002962
57.54727276 0.26993652
20.61498894 0.52700011
7.63485579 0.34284148
1 1 1 3 1
3.87193280 0.33974403
1.49247241 0.56842594
0.56061285 0.23649366
1 2 2 4 1
38.96813342 0.02787966
10.80006708 0.14858320
3.61364580 0.36905479
1.21299679 0.47745101
1 2 2 1 1
0.36524393 0.31418142
1 1 1 1 1
0.13491500 1.00000000
# COBALT (14s,8p,5d) -> [5s,2p,2d]
# COBALT (1p)
CO Ahlrichs-pVDZ
10
1 0 0 6 1
65902.20825700 0.00142846
9895.38960270 0.01094607
2251.43057890 0.05428595
635.61097084 0.18885179
206.78820681 0.38301635
71.17924297 0.29443551
1 0 0 3 1
137.77268040 -0.10990222
16.11807924 0.64455537
6.60303277 0.45116788
1 0 0 3 1
11.47991579 -0.22593847
1.89564263 0.72231409
0.78466232 0.44903812
1 0 0 1 1
0.09842577 1.00000000
1 0 0 1 1
0.03594574 1.00000000
1 1 1 5 1
843.64358575 0.00938661
198.76386994 0.06988021
62.85496310 0.27037070
22.56284228 0.52904787
8.37132091 0.34357030
1 1 1 3 1
4.28587198 0.34027999
1.65080418 0.56693392
0.61834231 0.23617980
1 2 2 4 1
42.92786761 0.02848779
11.94253305 0.15206951
4.00464957 0.37310914
1.34131938 0.47549838
1 2 2 1 1
0.40015010 0.31346831
1 1 1 1 1
0.14130800 1.00000000
# NICKEL (14s,8p,5d) -> [5s,2p,2d]
# NICKEL (1p)
NI Ahlrichs-pVDZ
10
1 0 0 6 1
71074.80321100 0.00142604
10672.02094100 0.01092824
2428.13890070 0.05421263
685.53595148 0.18874769
223.10072863 0.38324617
76.84201404 0.29550637
1 0 0 3 1
148.71122016 -0.11014443
17.45915499 0.64521427
7.16252807 0.44797838
1 0 0 3 1
12.55613713 -0.22645403
2.07357405 0.72320959
0.85382641 0.44868026
1 0 0 1 1
0.10536766 1.00000000
1 0 0 1 1
0.03813409 1.00000000
1 1 1 5 1
916.73608662 0.00934396
216.06139913 0.06973737
68.38391482 0.27073495
24.59384395 0.53078302
9.13929602 0.34410229
1 1 1 3 1
4.71933717 0.34076082
1.81618492 0.56580170
0.67840751 0.23616717
1 2 2 4 1
47.09383211 0.02898232
13.14646397 0.15494996
4.41705489 0.37633115
1.47715651 0.47365096
1 2 2 1 1
0.43735922 0.31247838
1 1 1 1 1
0.14658800 1.00000000
# COPPER (14s,8p,5d) -> [5s,2p,2d]
# COPPER (1p)
CU Ahlrichs-pVDZ
10
1 0 0 6 1
76381.34805600 0.00143361
11468.77749900 0.01098675
2609.42464950 0.05451365
736.75033098 0.18990128
239.82419958 0.38581959
82.65682925 0.29790607
1 0 0 3 1
160.13544196 -0.11146779
18.83417770 0.65349301
7.71765957 0.44770534
1 0 0 3 1
13.71084672 -0.22870911
2.23498957 0.73464423
0.87818360 0.43273071
1 0 0 1 1
0.08718746 1.00000000
1 0 0 1 1
0.03296911 1.00000000
1 1 1 5 1
991.24075782 0.00938785
233.69376116 0.07020828
74.02093093 0.27323522
26.66496745 0.53580793
9.91920875 0.34575795
1 1 1 3 1
5.15195539 0.34229108
1.96382058 0.56456592
0.71560097 0.24078584
1 2 2 4 1
47.33504959 0.03237555
13.16166608 0.16810219
4.36937772 0.38477708
1.41329251 0.46147880
1 2 2 1 1
0.38878001 0.32388873
1 1 1 1 1
0.15506500 1.00000000
# ZINC (13s,8p,5d) -> [5s,2p,2d]
# ZINC (1p)
ZN Ahlrichs-pVDZ
10
1 0 0 6 1
82000.71162900 0.00142108
12312.47177700 0.01089150
2801.39441930 0.05405719
790.99424302 0.18847464
257.56551079 0.38346549
88.81493340 0.29723794
1 0 0 3 1
171.86353716 -0.11051850
20.30253478 0.64607717
8.34641231 0.44220117
1 0 0 3 1
14.84753694 -0.22705309
2.44950295 0.72433218
0.99845822 0.44836496
1 0 0 1 1
0.11891308 1.00000000
1 0 0 1 1
0.04229743 1.00000000
1 1 1 5 1
1071.51853720 0.00927678
252.69712152 0.06954115
80.10082913 0.27156773
28.90339317 0.53401356
10.76889988 0.34501323
1 1 1 3 1
5.64462125 0.34129600
2.16782913 0.56390522
0.80540898 0.23676110
1 2 2 4 1
56.08893919 0.02958887
15.75190892 0.15872571
5.31158124 0.37976229
1.77379049 0.46898959
1 2 2 1 1
0.51975584 0.30907149
1 1 1 1 1
0.16245500 1.00000000
# GALLIUM (14s,10p,5d) -> [5s,4p,2d]
# GALLIUM (1d)
GA Ahlrichs-pVDZ
12
1 0 0 6 1
87842.12629600 0.00142716
13189.49640200 0.01093889
3000.94821410 0.05430820
847.38425966 0.18951056
276.00980642 0.38615186
95.21667207 0.30051083
1 0 0 3 1
184.00703968 -0.11124462
21.82705143 0.64831323
9.00269638 0.44358384
1 0 0 3 1
16.03317694 -0.23014300
2.67077249 0.72946862
1.12528342 0.46214977
1 0 0 1 1
0.15967609 1.00000000
1 0 0 1 1
0.05764304 1.00000000
1 1 1 5 1
1167.26658440 0.00909740
275.38062789 0.06845627
87.37507307 0.26922294
31.59725467 0.53507898
11.82412280 0.35279063
1 1 1 3 1
6.28818451 0.33938245
2.51998532 0.56871948
1.01697263 0.27717695
1 1 1 1 1
0.24748374 1.00000000
1 1 1 1 1
0.06668529 1.00000000
1 2 2 4 1
65.35423767 0.02737015
18.50465675 0.15099464
6.31796206 0.37485329
2.16413894 0.47510607
1 2 2 1 1
0.66693093 0.29843287
1 2 2 1 1
0.20700000 1.00000000
# GERMANIUM (14s,10p,5d) -> [5s,4p,2d]
# GERMANIUM (1d)
GE Ahlrichs-pVDZ
12
1 0 0 6 1
93889.83664200 0.00142340
14097.49752800 0.01091080
3207.54773090 0.05418371
905.76727269 0.18922820
295.11014693 0.38612847
101.84713141 0.30164051
1 0 0 3 1
196.56719662 -0.11118771
23.40529252 0.64616007
9.68391167 0.44188905
1 0 0 3 1
17.26973654 -0.23027421
2.89646222 0.73017169
1.25536214 0.46197222
1 0 0 1 1
0.20213081 1.00000000
1 0 0 1 1
0.07386791 1.00000000
1 1 1 5 1
1259.20859950 0.00901155
297.15626382 0.06798684
94.35338752 0.26853856
34.17632968 0.53659649
12.81613962 0.35633515
1 1 1 3 1
6.84710298 0.33900693
2.77173639 0.56809365
1.14584182 0.27246540
1 1 1 1 1
0.30679632 1.00000000
1 1 1 1 1
0.08928364 1.00000000
1 2 2 4 1
74.78216818 0.02575586
21.31084976 0.14536816
7.34647924 0.37134210
2.56562714 0.48002998
1 2 2 1 1
0.81981773 0.28978791
1 2 2 1 1
0.24600000 1.00000000
# ARSENIC (14s,10p,5d) -> [5s,4p,2d]
# ARSENIC (1d)
AS Ahlrichs-pVDZ
12
1 0 0 6 1
100146.52554000 0.00142583
15036.86171100 0.01093018
3421.29028330 0.05429417
966.16965717 0.18976078
314.87394026 0.38775195
108.70823790 0.30402812
1 0 0 3 1
209.54238950 -0.11162094
25.03822114 0.64697608
10.39096434 0.44223609
1 0 0 3 1
18.55509009 -0.22994191
3.12812174 0.73319108
1.38848851 0.45533654
1 0 0 1 1
0.24714362 1.00000000
1 0 0 1 1
0.09142943 1.00000000
1 1 1 5 1
1355.64435070 0.00891825
319.99929270 0.06745475
101.67734092 0.26759772
36.88632384 0.53776845
13.86111591 0.35992570
1 1 1 3 1
7.42606669 0.34036850
3.03162472 0.57030149
1.27830783 0.26606170
1 1 1 1 1
0.37568503 1.00000000
1 1 1 1 1
0.11394805 1.00000000
1 2 2 4 1
84.44551454 0.02451840
24.19041610 0.14107455
8.40450151 0.36875229
2.98089707 0.48409561
1 2 2 1 1
0.97909243 0.28250269
1 2 2 1 1
0.29300000 1.00000000
# SELENIUM (14s,10p,5d) -> [5s,4p,2d]
# SELENIUM (1d)
SE Ahlrichs-pVDZ
12
1 0 0 6 1
106612.20027000 0.00142749
16007.60470100 0.01094353
3642.16997070 0.05437417
1028.59129930 0.19018093
335.30298888 0.38913022
115.80129154 0.30620207
1 0 0 3 1
222.93325020 -0.11198808
26.72625793 0.64752124
11.12450192 0.44241977
1 0 0 3 1
19.88852006 -0.22857228
3.36684738 0.73591360
1.52492778 0.44330200
1 0 0 1 1
0.29630038 1.00000000
1 0 0 1 1
0.11009289 1.00000000
1 1 1 5 1
1455.90681200 0.00882036
343.75101831 0.06687585
109.29554964 0.26640578
39.70771102 0.53834928
14.95018523 0.36303282
1 1 1 3 1
8.02089621 0.34153807
3.29346498 0.57257907
1.40586024 0.25549813
1 1 1 1 1
0.45076123 1.00000000
1 1 1 1 1
0.13353413 1.00000000
1 2 2 4 1
94.49402404 0.02349010
27.18818526 0.13747736
9.50915674 0.36649929
3.41705169 0.48750990
1 2 2 1 1
1.14795901 0.27657943
1 2 2 1 1
0.33800000 1.00000000
# BROMINE (14s,10p,5d) -> [5s,4p,2d]
# BROMINE (1d)
BR Ahlrichs-pVDZ
12
1 0 0 6 1
113286.38776000 0.00142830
17009.62630300 0.01095042
3870.18425670 0.05442101
1093.03572270 0.19047908
356.39721797 0.39024643
123.12539643 0.30814433
1 0 0 3 1
236.74084007 -0.11228066
28.46866107 0.64775962
11.88344372 0.44235576
1 0 0 3 1
21.26963331 -0.22642576
3.61292268 0.73823712
1.66266490 0.42683869
1 0 0 1 1
0.34823793 1.00000000
1 0 0 1 1
0.13019031 1.00000000
1 1 1 5 1
1560.28018810 0.00871667
368.47859205 0.06624364
117.22978849 0.26495610
42.64890925 0.53839161
16.08722510 0.36579388
1 1 1 3 1
8.63528101 0.34248787
3.56136655 0.57500678
1.52926266 0.24330394
1 1 1 1 1
0.53064295 1.00000000
1 1 1 1 1
0.15702759 1.00000000
1 2 2 4 1
104.85518642 0.02265015
30.28114369 0.13455483
10.65139427 0.36474455
3.86994562 0.49044587
1 2 2 1 1
1.32408768 0.27137289
1 2 2 1 1
0.38900000 1.00000000
# KRYPTON (14s,10p,5d) -> [5s,4p,2d]
# KRYPTON (1d)
KR Ahlrichs-pVDZ
12
1 0 0 6 1
120165.64875000 0.00142942
18042.50016900 0.01095960
4105.18003880 0.05447965
1159.44472480 0.19081239
378.13810346 0.39140446
130.67610045 0.31007347
1 0 0 3 1
250.96373353 -0.11258604
30.26593038 0.64816323
12.66811076 0.44240239
1 0 0 3 1
22.69794010 -0.22391965
3.86730174 0.74060953
1.80137067 0.40803658
1 0 0 1 1
0.40308639 1.00000000
1 0 0 1 1
0.15170528 1.00000000
1 1 1 5 1
1668.57366230 0.00862150
394.13862798 0.06566551
125.46644854 0.26366577
45.70499273 0.53867659
17.27013323 0.36865168
1 1 1 3 1
9.26994878 0.34346189
3.83646177 0.57784776
1.64671633 0.23075615
1 1 1 1 1
0.61479686 1.00000000
1 1 1 1 1
0.18319467 1.00000000
1 2 2 4 1
115.55868603 0.02194549
33.47798586 0.13211213
11.83445021 0.36333307
4.34082549 0.49300484
1 2 2 1 1
1.50792732 0.26676859
1 2 2 1 1
0.44300000 1.00000000
# BASIS="Ahlrichs TZV"
#Elements References
#-------- ----------
#Li - Kr: A. Schafer, C. Huber and R. Ahlrichs, J. Chem. Phys. 100, 5829 (1994).
#H,He added from VTZ (Joost)
#
# HYDROGEN (5s) -> [3s]
H Ahlrichs-TZV
3
1 0 0 3 1
34.06134100 0.00602520
5.12357460 0.04502109
1.16466260 0.20189726
1 0 0 1 1
0.32723041 1.00000000
1 0 0 1 1
0.10307241 1.00000000
# HELIUM (5s) -> [3s]
HE Ahlrichs-TZV
3
1 0 0 3 1
98.07832162 0.00758031
14.76440425 0.05484862
3.31858315 0.22074382
1 0 0 1 1
0.87413870 1.00000000
1 0 0 1 1
0.24459897 1.00000000
# LITHIUM (11s) -> [5s]
LI Ahlrichs-TZV
5
1 0 0 6 1
6269.26280100 0.00020541
940.31612431 0.00159166
214.22107528 0.00828698
60.75984018 0.03385637
19.91515203 0.11103226
7.31715098 0.27449383
1 0 0 2 1
2.97246742 0.23792456
1.26398523 0.30765412
1 0 0 1 1
0.51427490 1.00000000
1 0 0 1 1
0.07703089 1.00000000
1 0 0 1 1
0.02893890 1.00000000
# BERYLLIUM (11s) -> [5s]
BE Ahlrichs-TZV
5
1 0 0 6 1
4700.23656260 0.00023584
704.82845622 0.00182438
160.43110478 0.00939661
45.42534734 0.03690892
14.79833412 0.10897561
5.35124525 0.21694285
1 0 0 2 1
2.15420448 0.44695409
0.93363744 0.20866986
1 0 0 1 1
0.18791433 1.00000000
1 0 0 1 1
0.74648268 1.00000000
1 0 0 1 1
0.03265048 1.00000000
# BORON (11s,6p) -> [5s,3p]
B Ahlrichs-TZV
8
1 0 0 6 1
8564.86606870 0.00022837
1284.15162630 0.00176826
292.27871604 0.00914071
82.77546918 0.03634264
27.01793927 0.11063458
9.81496197 0.23367344
1 0 0 2 1
3.93185591 0.41818778
1.65955997 0.22325474
1 0 0 1 1
0.35762965 1.00000000
1 0 0 1 1
0.14246277 1.00000000
1 0 0 1 1
0.06056059 1.00000000
1 1 1 4 1
22.45387580 0.00502656
5.10450583 0.03280174
1.49860813 0.13151231
0.50927831 0.33197168
1 1 1 1 1
0.18147078 1.00000000
1 1 1 1 1
0.06462189 1.00000000
# CARBON (11s,6p) -> [5s,3p]
C Ahlrichs-TZV
8
1 0 0 6 1
13575.34968200 0.00022246
2035.23336800 0.00172327
463.22562359 0.00892557
131.20019598 0.03572798
42.85301589 0.11076260
15.58418577 0.24295628
1 0 0 2 1
6.20671385 0.41440263
2.57648965 0.23744969
1 0 0 1 1
0.57696339 1.00000000
1 0 0 1 1
0.22972831 1.00000000
1 0 0 1 1
0.09516444 1.00000000
1 1 1 4 1
34.69723224 0.00533337
7.95826228 0.03586411
2.37808269 0.14215873
0.81433208 0.34270472
1 1 1 1 1
0.28887547 1.00000000
1 1 1 1 1
0.10056824 1.00000000
# NITROGEN (11s,6p) -> [5s,3p]
N Ahlrichs-TZV
8
1 0 0 6 1
19730.80064700 0.00021888
2957.89587450 0.00169607
673.22133595 0.00879546
190.68249494 0.03535938
62.29544190 0.11095789
22.65416118 0.24982973
1 0 0 2 1
8.97914774 0.40623896
3.68630024 0.24338217
1 0 0 1 1
0.84660077 1.00000000
1 0 0 1 1
0.33647134 1.00000000
1 0 0 1 1
0.13647654 1.00000000
1 1 1 4 1
49.20038051 0.00555524
11.34679054 0.03805238
3.42739724 0.14953671
1.17855251 0.34949305
1 1 1 1 1
0.41642205 1.00000000
1 1 1 1 1
0.14260826 1.00000000
# OXYGEN (11s,6p) -> [5s,3p]
O Ahlrichs-TZV
8
1 0 0 6 1
27032.38263100 0.00021726
4052.38713920 0.00168387
922.32722710 0.00873956
261.24070989 0.03523997
85.35464135 0.11153519
31.03503524 0.25588954
1 0 0 2 1
12.26086073 0.39768731
4.99870760 0.24627849
1 0 0 1 1
1.17031082 1.00000000
1 0 0 1 1
0.46474741 1.00000000
1 0 0 1 1
0.18504536 1.00000000
1 1 1 4 1
63.27495480 0.00606851
14.62704938 0.04191258
4.45012235 0.16153841
1.52757996 0.35706951
1 1 1 1 1
0.52935118 1.00000000
1 1 1 1 1
0.17478421 1.00000000
# FLUORINE (11s,6p) -> [5s,3p]
F Ahlrichs-TZV
8
1 0 0 6 1
35479.10044100 0.00021545
5318.47289830 0.00167007
1210.48109750 0.00867332
342.85518140 0.03504993
112.01943181 0.11165320
40.71474025 0.25988507
1 0 0 2 1
16.03967811 0.39422967
6.50381867 0.24998239
1 0 0 1 1
1.54404775 1.00000000
1 0 0 1 1
0.61223453 1.00000000
1 0 0 1 1
0.24027980 1.00000000
1 1 1 4 1
80.23390048 0.00636860
18.59401074 0.04430314
5.68679027 0.16867249
1.95110063 0.36166346
1 1 1 1 1
0.66970211 1.00000000
1 1 1 1 1
0.21651300 1.00000000
# NEON (11s,6p) -> [5s,3p]
NE Ahlrichs-TZV
8
1 0 0 6 1
45069.46402200 0.00021687
6755.97686560 0.00168127
1537.65028640 0.00873561
435.51697667 0.03536127
142.28655638 0.11321521
51.69215380 0.26654653
1 0 0 2 1
20.31587049 0.39631960
8.20219426 0.25582811
1 0 0 1 1
1.96812763 1.00000000
1 0 0 1 1
0.77904756 1.00000000
1 0 0 1 1
0.30229502 1.00000000
1 1 1 4 1
99.78299603 0.00655692
23.17612410 0.04588801
7.11639459 0.17331288
2.44187114 0.36475268
1 1 1 1 1
0.83389606 1.00000000
1 1 1 1 1
0.26607311 1.00000000
# SODIUM (14s,6p) -> [5s,2p]
NA Ahlrichs-TZV
7
1 0 0 7 1
26041.10992700 0.00061806
3906.12685480 0.00477486
888.97454993 0.02447168
251.45497961 0.09475539
81.65014351 0.26867497
28.90415840 0.47925475
10.62578293 0.33248591
1 0 0 3 1
53.76941018 0.01952773
16.30824302 0.09264801
2.37303841 -0.39938670
1 0 0 2 1
0.95730773 1.64285954
0.40806461 0.55692597
1 0 0 1 1
0.04996758 1.00000000
1 0 0 1 1
0.01926862 1.00000000
1 1 1 5 1
138.07979989 0.00579519
32.23270039 0.04162085
9.98160754 0.16281917
3.48220339 0.36011785
1.22991346 0.44858980
1 1 1 1 1
0.41743959 1.00000000
# MAGNESIUM (14s,6p) -> [5s,2p]
MG Ahlrichs-TZV
7
1 0 0 7 1
31438.34955500 0.00060912
4715.51533540 0.00470662
1073.16292470 0.02413582
303.57238768 0.09362896
98.62625104 0.26646742
34.94380842 0.47890930
12.85978520 0.33698490
1 0 0 3 1
64.87691300 0.01918089
19.72552078 0.09091370
2.89518043 -0.39563756
1 0 0 2 1
1.19604547 1.68276034
0.54329451 0.52141092
1 0 0 1 1
0.10099104 1.00000000
1 0 0 1 1
0.03686573 1.00000000
1 1 1 5 1
179.87189612 0.00537995
42.12006938 0.03931801
13.12050303 0.15740129
4.62575036 0.35919094
1.66952110 0.45533379
1 1 1 1 1
0.58551012 1.00000000
# ALUMINUM (14s,9p) -> [5s,4p]
AL Ahlrichs-TZV
9
1 0 0 7 1
37792.55077200 0.00057048
5668.06821650 0.00440930
1289.85828410 0.02263097
364.86596028 0.08802564
118.57631515 0.25223702
42.02486760 0.45960547
15.49950163 0.33277886
1 0 0 3 1
75.20802660 0.01925056
23.03140897 0.08790674
3.63487976 -0.34246705
1 0 0 2 1
1.60650500 1.51062661
0.76103395 0.58071016
1 0 0 1 1
0.16556709 1.00000000
1 0 0 1 1
0.06004158 1.00000000
1 1 1 6 1
452.52303192 0.00231108
107.08195049 0.01856864
34.13102125 0.08721624
12.58703743 0.26902102
4.98119197 0.52128324
2.00703509 0.60271687
1 1 1 1 1
0.80083714 1.00000000
1 1 1 1 1
0.20178927 1.00000000
1 1 1 1 1
0.05789555 1.00000000
# SILICON (14s,9p) -> [5s,4p]
SI Ahlrichs-TZV
9
1 0 0 7 1
44773.35807800 0.00055915
6717.19921040 0.00432060
1528.89603250 0.02218710
432.54746585 0.08648925
140.61505226 0.24939890
49.85763672 0.46017197
18.43497489 0.34250237
1 0 0 3 1
86.53388611 0.02130006
26.62460685 0.09467614
4.49530572 -0.32616265
1 0 0 2 1
2.10350457 1.39808039
1.01060949 0.63865787
1 0 0 1 1
0.23701751 1.00000000
1 0 0 1 1
0.08570341 1.00000000
1 1 1 6 1
394.47503628 0.00262857
93.13768310 0.02055626
29.51960874 0.09207026
10.78166379 0.25565890
4.16265748 0.42111707
1.62479730 0.34401746
1 1 1 1 1
0.54306660 1.00000000
1 1 1 1 1
0.20582074 1.00000000
1 1 1 1 1
0.07005349 1.00000000
# PHOSPHORUS (14s,9p) -> [5s,4p]
P Ahlrichs-TZV
9
1 0 0 7 1
52426.99923300 0.00055207
7863.26605520 0.00426786
1789.52273330 0.02193153
506.27300165 0.08566717
164.60698546 0.24840687
58.39191872 0.46336754
21.64366320 0.35350558
1 0 0 3 1
99.01383762 0.02189568
30.55043982 0.09565047
5.45370877 -0.29454270
1 0 0 2 1
2.65033626 1.32943812
1.27266889 0.66109396
1 0 0 1 1
0.31645005 1.00000000
1 0 0 1 1
0.11417467 1.00000000
1 1 1 6 1
472.27219248 0.00257106
111.58882756 0.02025030
35.44593642 0.09158072
12.99077688 0.25749454
5.04862217 0.42862900
1.99340496 0.34359818
1 1 1 1 1
0.66527284 1.00000000
1 1 1 1 1
0.25516832 1.00000000
1 1 1 1 1
0.09035776 1.00000000
# SULFUR (14s,9p) -> [5s,4p]
S Ahlrichs-TZV
9
1 0 0 7 1
60700.92810400 0.00054696
9102.61068540 0.00422972
2071.41660090 0.02174782
586.02476821 0.08510005
190.55395021 0.24799128
67.63038426 0.46703640
25.12730691 0.36434588
1 0 0 3 1
112.57463010 0.02167004
34.79555422 0.09360230
6.51155562 -0.26068001
1 0 0 2 1
3.23990323 1.28420894
1.54771609 0.66036417
1 0 0 1 1
0.40541030 1.00000000
1 0 0 1 1
0.14550651 1.00000000
1 1 1 6 1
564.36716027 0.00247968
133.42624379 0.01967793
42.46827119 0.08998001
15.61652758 0.25705881
6.10939885 0.43515167
2.44041602 0.34883241
1 1 1 1 1
0.83882201 1.00000000
1 1 1 1 1
0.31288747 1.00000000
1 1 1 1 1
0.10770109 1.00000000
# CHLORINE (14s,9p) -> [5s,4p]
CL Ahlrichs-TZV
9
1 0 0 7 1
69507.99094500 0.00054315
10426.15688000 0.00419905
2373.23340610 0.02159214
671.56420071 0.08459885
218.41999790 0.24757250
77.57224971 0.47016930
28.88881528 0.37436371
1 0 0 3 1
127.10527185 0.02518217
39.33958296 0.10786112
7.67406800 -0.27408822
1 0 0 2 1
3.87456276 1.32138750
1.83858326 0.68636955
1 0 0 1 1
0.50229058 1.00000000
1 0 0 1 1
0.17962723 1.00000000
1 1 1 6 1
666.50423284 0.00236327
157.64241690 0.01887930
50.26252098 0.08720634
18.53607811 0.25285613
7.29405328 0.43507155
2.94332490 0.35026513
1 1 1 1 1
1.04049708 1.00000000
1 1 1 1 1
0.38456415 1.00000000
1 1 1 1 1
0.13069643 1.00000000
# ARGON (14s,9p) -> [5s,4p]
AR Ahlrichs-TZV
9
1 0 0 7 1
79111.42299800 0.00051029
11864.74600900 0.00394630
2700.16429730 0.02030707
763.95943485 0.07969183
248.45150561 0.23420624
88.28358100 0.44833849
32.94860707 0.36408167
1 0 0 3 1
142.55358000 0.02638741
44.16368801 0.11226434
8.95249950 -0.26178922
1 0 0 2 1
4.55469209 1.30024850
2.14440790 0.67197237
1 0 0 1 1
0.60708777 1.00000000
1 0 0 1 1
0.21651432 1.00000000
1 1 1 6 1
776.77541998 0.00220280
183.80107018 0.01769418
58.69400317 0.08243129
21.70159170 0.24207279
8.58214896 0.42263558
3.49226792 0.34151806
1 1 1 1 1
1.26374270 1.00000000
1 1 1 1 1
0.46607870 1.00000000
1 1 1 1 1
0.15766003 1.00000000
# POTASSIUM (17s,10p) -> [6s,3p]
K Ahlrichs-TZV
9
1 0 0 8 1
153976.18325000 0.00023663
23082.49767200 0.00183429
5253.23447450 0.00953105
1486.95501330 0.03863841
484.06333726 0.12480769
173.56653980 0.29278861
67.11638146 0.40633426
26.33950205 0.20077216
1 0 0 4 1
172.87693567 -0.02420096
53.05864906 -0.11553095
7.92127540 0.57455545
3.21088805 0.57023185
1 0 0 2 1
4.56620709 -0.22615763
0.70209907 0.75528392
1 0 0 1 1
0.28258943 1.00000000
1 0 0 1 1
0.03580582 1.00000000
1 0 0 1 1
0.01581921 1.00000000
1 1 1 6 1
728.18449873 0.00261507
172.13265061 0.02067363
54.82984707 0.09320560
20.16626649 0.25436518
7.86107288 0.39131133
3.11052131 0.22481346
1 1 1 3 1
11.75733749 -0.02577729
1.51396174 0.57359429
0.58328592 1.07983200
1 1 1 1 1
0.21570478 1.00000000
# CALCIUM (17s,10p) -> [6s,3p]
CA Ahlrichs-TZV
9
1 0 0 8 1
172517.32685000 0.00023318
25861.51927500 0.00180765
5885.66186680 0.00939438
1665.97300310 0.03810841
542.36718148 0.12331204
194.57803492 0.29004471
75.30359764 0.40587151
29.57406259 0.20398411
1 0 0 4 1
191.20074660 -0.02441976
58.84029988 -0.11547027
8.96425408 0.56356637
3.68569605 0.56709683
1 0 0 2 1
5.24642897 -0.22825334
0.84862622 0.72625219
1 0 0 1 1
0.36743301 1.00000000
1 0 0 1 1
0.06682158 1.00000000
1 0 0 1 1
0.02675973 1.00000000
1 1 1 6 1
836.97262058 0.00252583
197.93040142 0.02007651
63.13555805 0.09130299
23.28268717 0.25247030
9.11764449 0.39426326
3.63361201 0.23011559
1 1 1 3 1
13.49416312 -0.02649502
1.81392598 0.55088108
0.71981826 1.02806166
1 1 1 1 1
0.27629577 1.00000000
# SCANDIUM (17s,10p,6d) -> [6s,3p,3d]
SC Ahlrichs-TZV
12
1 0 0 8 1
191612.91874000 0.00023076
28723.85036300 0.00178903
6537.01164900 0.00929904
1850.30971710 0.03773944
602.38855156 0.12227148
216.17324766 0.28814821
83.71251788 0.40517543
32.90870719 0.20566020
1 0 0 4 1
211.34393234 -0.02452799
65.12892014 -0.11570158
10.03431153 0.55995283
4.15968846 0.56087765
1 0 0 2 1
6.00090416 -0.22840494
0.98255784 0.71948970
1 0 0 1 1
0.42483193 1.00000000
1 0 0 1 1
0.07718546 1.00000000
1 0 0 1 1
0.03014722 1.00000000
1 1 1 6 1
947.34122823 0.00247372
224.09699732 0.01974297
71.56033488 0.09035715
26.44482449 0.25201603
10.39379829 0.39675536
4.16063046 0.23208625
1 1 1 3 1
15.56573714 -0.02712942
2.11215449 0.55109257
0.84184709 1.00906358
1 1 1 1 1
0.32297543 1.00000000
1 2 2 4 1
30.98939099 0.01190284
8.69054651 0.06765586
2.95202563 0.21332540
1.07619107 0.38391076
1 2 2 1 1
0.38338915 1.00000000
1 2 2 1 1
0.12534686 1.00000000
# TITANIUM (17s,10p,6d) -> [6s,3p,3d]
TI Ahlrichs-TZV
12
1 0 0 8 1
211575.69025000 0.00023318
31714.94505800 0.00180797
7217.54765430 0.00939843
2042.93942470 0.03815685
665.12896208 0.12374757
238.74942264 0.29208551
92.50869100 0.41226801
36.40391921 0.21090534
1 0 0 4 1
232.72624607 -0.02492014
71.79120971 -0.11746490
11.15853462 0.56503342
4.65481354 0.56211102
1 0 0 2 1
6.80346292 -0.23011426
1.12010764 0.72103187
1 0 0 1 1
0.48080119 1.00000000
1 0 0 1 1
0.08515727 1.00000000
1 0 0 1 1
0.03265748 1.00000000
1 1 1 6 1
1063.14747320 0.00246908
251.56507061 0.01977335
80.40855485 0.09098798
29.76819327 0.25559900
11.73683056 0.40489387
4.71423752 0.23693403
1 1 1 3 1
17.79680370 -0.02787864
2.42726987 0.55672915
0.96823446 1.00554473
1 1 1 1 1
0.37056694 1.00000000
1 2 2 4 1
37.71338472 0.01151384
10.69293118 0.06724634
3.67284470 0.21484208
1.35885903 0.38890893
1 2 2 1 1
0.49213295 1.00000000
1 2 2 1 1
0.16330521 1.00000000
# VANADIUM (17s,10p,6d) -> [6s,3p,3d]
V Ahlrichs-TZV
12
1 0 0 8 1
232340.65058000 0.00023072
34828.84117000 0.00178882
7926.54486910 0.00929925
2243.77330460 0.03776146
730.59322944 0.12255910
262.32219631 0.28963509
101.70403805 0.41004703
40.06478462 0.21113611
1 0 0 4 1
255.24014968 -0.02445812
78.80464696 -0.11527205
12.34059895 0.55174749
5.17420192 0.54504528
1 0 0 2 1
7.65138945 -0.22967638
1.26397599 0.71683769
1 0 0 1 1
0.53861762 1.00000000
1 0 0 1 1
0.09271930 1.00000000
1 0 0 1 1
0.03499806 1.00000000
1 1 1 6 1
1184.23691510 0.00244498
280.23075192 0.01964345
89.64362714 0.09079695
33.24241125 0.25650768
13.14451445 0.40815394
5.29485341 0.23860378
1 1 1 3 1
20.17558685 -0.02824149
2.76058652 0.55574636
1.10089009 0.99319919
1 1 1 1 1
0.42013311 1.00000000
1 2 2 4 1
43.86113486 0.01148717
12.51602189 0.06824715
4.33138550 0.21837784
1.61388558 0.39245212
1 2 2 1 1
0.58749574 1.00000000
1 2 2 1 1
0.19515723 1.00000000
# CHROMIUM (17s,10p,6d) -> [6s,3p,3d]
CR Ahlrichs-TZV
12
1 0 0 8 1
254477.80704000 0.00023387
38131.79705400 0.00181426
8675.29306070 0.00943639
2455.00998480 0.03834364
799.16217787 0.12459195
286.90021489 0.29489696
111.25413232 0.41846150
43.86415264 0.21633763
1 0 0 4 1
279.32669173 -0.02345091
86.27473238 -0.11080370
13.55575611 0.53028966
5.69781128 0.51603517
1 0 0 2 1
8.56365826 -0.38109546
1.39882968 1.19915914
1 0 0 1 1
0.57288171 1.00000000
1 0 0 1 1
0.09009617 1.00000000
1 0 0 1 1
0.03412589 1.00000000
1 1 1 6 1
1306.43988640 0.00242773
309.25311441 0.01954404
98.99627396 0.09065179
36.75691645 0.25699279
14.56665708 0.40935505
5.87399374 0.23729389
1 1 1 3 1
22.89099970 -0.02816603
3.08550018 0.56034120
1.21323291 0.98119020
1 1 1 1 1
0.44931681 1.00000000
1 2 2 4 1
43.72007448 0.01362296
12.39124265 0.07893518
4.26394420 0.23833840
1.55252218 0.39526851
1 2 2 1 1
0.53761929 1.00000000
1 2 2 1 1
0.16493173 1.00000000
# MANGANESE (17s,10p,6d) -> [6s,3p,3d]
MN Ahlrichs-TZV
12
1 0 0 8 1
277185.00153000 0.00022838
41550.76989000 0.00177077
9455.97001520 0.00920772
2676.52064820 0.03741597
871.46687530 0.12164861
312.98306420 0.28824392
121.44454051 0.41041601
47.92259883 0.21372375
1 0 0 4 1
303.66723163 -0.02458993
93.88140319 -0.11602608
14.87942121 0.55112060
6.28652007 0.53707561
1 0 0 2 1
9.48585913 -0.22889263
1.56987062 0.71196170
1 0 0 1 1
0.65903214 1.00000000
1 0 0 1 1
0.10686292 1.00000000
1 0 0 1 1
0.03926744 1.00000000
1 1 1 6 1
1444.79781820 0.00239941
342.06551197 0.01936929
109.58400891 0.09023611
40.74798817 0.25745468
16.18862657 0.41272352
6.54845060 0.24087700
1 1 1 3 1
25.35708644 -0.02870717
3.48301688 0.55208101
1.38588009 0.97226901
1 1 1 1 1
0.52555095 1.00000000
1 2 2 4 1
56.56318912 0.01154325
16.27873471 0.07029985
5.69642739 0.22450771
2.14111479 0.39703065
1 2 2 1 1
0.78291802 1.00000000
1 2 2 1 1
0.25952311 1.00000000
# IRON (17s,10p,6d) -> [6s,3p,3d]
FE Ahlrichs-TZV
12
1 0 0 8 1
300784.84637000 0.00022806
45088.97055700 0.00176818
10262.51631700 0.00919271
2905.28972930 0.03735550
946.11487137 0.12151108
339.87832894 0.28818881
131.94425588 0.41126613
52.11149408 0.21518584
1 0 0 4 1
329.48839267 -0.02474522
101.92332739 -0.11683089
16.24046274 0.55293621
6.88406758 0.53601640
1 0 0 2 1
10.47069378 -0.22912709
1.73600396 0.71159320
1 0 0 1 1
0.72577289 1.00000000
1 0 0 1 1
0.11595528 1.00000000
1 0 0 1 1
0.04196823 1.00000000
1 1 1 6 1
1585.39599700 0.00237940
375.38006499 0.01925315
120.31816501 0.09002184
44.78874903 0.25798172
17.82927858 0.41492650
7.22471538 0.24207475
1 1 1 3 1
28.14321976 -0.02904176
3.87432414 0.55312260
1.54107523 0.96771137
1 1 1 1 1
0.58285615 1.00000000
1 2 2 4 1
61.99667503 0.01197197
17.87373255 0.07321014
6.27447829 0.23103094
2.35523372 0.39910706
1 2 2 1 1
0.85432240 1.00000000
1 2 2 1 1
0.27869254 1.00000000
# COBALT (17s,10p,6d) -> [6s,3p,3d]
CO Ahlrichs-TZV
12
1 0 0 8 1
325817.01553000 0.00022568
48839.63645300 0.00174994
11114.93730700 0.00910031
3146.16036420 0.03699626
1024.43784650 0.12044270
368.02508816 0.28598732
142.91229205 0.40908312
56.48264921 0.21500146
1 0 0 4 1
356.40298318 -0.02476706
110.31165215 -0.11702139
17.65963483 0.55215522
7.50590305 0.53246877
1 0 0 2 1
11.50180718 -0.22942470
1.90819946 0.71180934
1 0 0 1 1
0.79396697 1.00000000
1 0 0 1 1
0.12444449 1.00000000
1 0 0 1 1
0.04444465 1.00000000
1 1 1 6 1
1731.13691440 0.00239058
409.91750438 0.01938300
131.45648578 0.09090545
48.98743971 0.26146682
19.53707899 0.42157265
7.92872816 0.24571814
1 1 1 3 1
31.07601758 -0.02943807
4.28351807 0.55615568
1.70229216 0.96772195
1 1 1 1 1
0.64202909 1.00000000
1 2 2 4 1
68.14074524 0.01198385
19.68524102 0.07368854
6.93221288 0.23085497
2.60251257 0.39281059
1 2 2 1 1
0.94016837 0.49652611
1 2 2 1 1
0.30381458 0.32719933
# NICKEL (17s,10p,6d) -> [6s,3p,3d]
NI Ahlrichs-TZV
12
1 0 0 8 1
351535.72935000 0.00022529
52695.80928300 0.00174686
11992.46829300 0.00908500
3394.57766890 0.03694075
1105.35945850 0.12032820
397.14677769 0.28596715
154.27542974 0.40983020
61.01872378 0.21620643
1 0 0 4 1
384.45559739 -0.02465128
119.04879199 -0.11658505
19.13701222 0.54864127
8.15267186 0.52640051
1 0 0 2 1
12.57940864 -0.22797884
2.08708661 0.70703738
1 0 0 1 1
0.86432569 1.00000000
1 0 0 1 1
0.13283169 1.00000000
1 0 0 1 1
0.04684533 1.00000000
1 1 1 6 1
1883.09074860 0.00237483
445.95155320 0.01928946
143.08430815 0.09071821
53.37292072 0.26181414
21.32191936 0.42309150
8.66435620 0.24641686
1 1 1 3 1
34.14425521 -0.02967713
4.71224559 0.55616824
1.87092318 0.96357766
1 1 1 1 1
0.70370016 1.00000000
1 2 2 4 1
74.59160347 0.01207745
21.59063275 0.07463726
7.62461426 0.23236776
2.86322068 0.39042652
1 2 2 1 1
1.03110634 0.51501528
1 2 2 1 1
0.33060761 0.33962671
# COPPER (17s,10p,6d) -> [6s,3p,3d]
CU Ahlrichs-TZV
12
1 0 0 8 1
377518.79923000 0.00022812
56589.98431100 0.00176880
12878.71170600 0.00919935
3645.37521430 0.03741102
1187.00729450 0.12189874
426.46421902 0.28983901
165.70660164 0.41531872
65.59894271 0.21905799
1 0 0 4 1
414.41265811 -0.02468253
128.32056039 -0.11716827
20.62208975 0.55301316
8.78212260 0.52242719
1 0 0 2 1
13.74137201 -0.22736062
2.24312468 0.71761211
1 0 0 1 1
0.89370549 1.00000000
1 0 0 1 1
0.10836700 1.00000000
1 0 0 1 1
0.03880618 1.00000000
1 1 1 6 1
2034.75966920 0.00235248
481.90468106 0.01913407
154.67482963 0.09017111
57.74057697 0.26063285
23.09905281 0.42093486
9.38824786 0.24344615
1 1 1 3 1
37.59617121 -0.02899109
5.12406908 0.54919084
2.01199961 0.93793330
1 1 1 1 1
0.73860686 1.00000000
1 2 2 4 1
74.12946064 0.01436322
21.35984259 0.08662818
7.49952405 0.25631431
2.76013942 0.40374062
1 2 2 1 1
0.95362061 1.00000000
1 2 2 1 1
0.28420863 1.00000000
# ZINC (17s,10p,6d) -> [6s,3p,3d]
ZN Ahlrichs-TZV
12
1 0 0 8 1
405924.31028000 0.00022442
60846.95573500 0.00174021
13847.34309200 0.00905133
3919.61585510 0.03681734
1276.35941670 0.12004850
458.67254435 0.28576058
178.28725246 0.41087462
70.61219284 0.21816962
1 0 0 4 1
443.88077950 -0.02493427
137.55875267 -0.11817956
22.26808348 0.55367318
9.52173106 0.52628935
1 0 0 2 1
14.87411407 -0.22929955
2.46475176 0.71135485
1 0 0 1 1
1.01132722 1.00000000
1 0 0 1 1
0.14919852 1.00000000
1 0 0 1 1
0.05144187 1.00000000
1 1 1 6 1
2205.35085340 0.00233562
522.35300699 0.01903102
167.73055542 0.08995576
62.67004537 0.26113249
25.10974946 0.42348448
10.22514268 0.24618927
1 1 1 3 1
40.71344252 -0.03002967
5.62470907 0.55575255
2.22799491 0.95581013
1 1 1 1 1
0.83354742 1.00000000
1 2 2 4 1
88.55431531 0.01272817
25.72152556 0.07939450
9.12783676 0.24491507
3.43123641 0.40390526
1 2 2 1 1
1.23089206 1.00000000
1 2 2 1 1
0.39031845 1.00000000
# GALLIUM (17s,12p,6p) -> [6s,5p,2d]
GA Ahlrichs-TZV
13
1 0 0 8 1
435548.66254000 0.00023646
65289.58903100 0.00183353
14858.78425600 0.00953719
4205.97347290 0.03880341
1369.64164310 0.12661605
492.30348905 0.30175310
191.41923233 0.43543934
75.84055867 0.23282364
1 0 0 4 1
474.30810613 -0.02674371
147.10297560 -0.12654658
23.98259943 0.58840347
10.29823009 0.56324272
1 0 0 2 1
16.05038143 -0.24516440
2.69884688 0.74578050
1 0 0 1 1
1.14285887 1.00000000
1 0 0 1 1
0.20217652 1.00000000
1 0 0 1 1
0.07198015 1.00000000
1 1 1 6 1
2432.01710700 0.00224341
576.12049582 0.01834227
185.11584354 0.08727970
69.24657256 0.25684868
27.81810778 0.42398378
11.42022994 0.25701340
1 1 1 3 1
42.81966153 -0.01932652
6.38859010 0.31571387
2.66989933 0.57617793
1 1 1 1 1
1.07817838 1.00000000
1 1 1 1 1
0.22796559 1.00000000
1 1 1 1 1
0.06283623 1.00000000
1 2 2 5 1
103.92331829 0.01146461
30.37109439 0.07362575
10.87207810 0.23505107
4.15491380 0.40318564
1.53456591 0.40824748
1 2 2 1 1
0.51114264 1.00000000
# GERMANIUM (17s,12p,6p) -> [6s,5p,2d]
GE Ahlrichs-TZV
13
1 0 0 8 1
466115.00592000 0.00022487
69875.42076200 0.00174354
15903.27671600 0.00906915
4501.82334530 0.03690617
1466.05709240 0.12050168
527.07841728 0.28748642
205.00395074 0.41622322
81.25159607 0.22397846
1 0 0 4 1
505.74661282 -0.02518461
156.96593744 -0.11898930
25.76144818 0.54930136
11.10665469 0.52939309
1 0 0 2 1
17.27205910 -0.22854596
2.94382890 0.68377930
1 0 0 1 1
1.28391649 1.00000000
1 0 0 1 1
0.25873337 1.00000000
1 0 0 1 1
0.09352491 1.00000000
1 1 1 6 1
2633.93462410 0.00221439
624.00161628 0.01814090
200.58528404 0.08663218
75.09708153 0.25649021
30.21438847 0.42658611
12.44008757 0.26200527
1 1 1 3 1
45.98131600 -0.02032177
6.99456544 0.32013745
2.96860013 0.59051015
1 1 1 1 1
1.23209885 1.00000000
1 1 1 1 1
0.28981615 1.00000000
1 1 1 1 1
0.08556461 1.00000000
1 2 2 5 1
119.44887581 0.01058654
35.06291529 0.06960128
12.63692453 0.22807035
4.88886729 0.40301067
1.84531954 0.41304847
1 2 2 1 1
0.63571159 1.00000000
# ARSENIC (17s,13p,6p) -> [6s,5p,2d]
AS Ahlrichs-TZV
13
1 0 0 8 1
498032.42158000 0.00022740
74656.86874300 0.00176328
16990.96000400 0.00917280
4809.62003210 0.03733783
1566.28870550 0.12199536
563.21360499 0.29137475
219.11179978 0.42326351
86.86606103 0.22921464
1 0 0 4 1
538.19512479 -0.02525420
167.14850224 -0.11915461
27.60551716 0.54628496
11.94785852 0.53001521
1 0 0 2 1
18.53802313 -0.23479188
3.20189857 0.69167053
1 0 0 1 1
1.43565221 1.00000000
1 0 0 1 1
0.31837805 1.00000000
1 0 0 1 1
0.11622632 1.00000000
1 1 1 6 1
2678.94215460 0.00233190
634.61765840 0.01904215
203.93967606 0.09022974
76.32389037 0.26169038
30.66412494 0.41857168
12.50505673 0.23447830
1 1 1 4 1
49.25622955 -0.02123554
7.72748915 0.30470207
3.54104935 0.52888373
1.69855855 0.37272251
1 1 1 1 1
0.76848071 1.00000000
1 1 1 1 1
0.30050823 -0.35023592
1 1 1 1 1
0.09819064 1.00000000
1 2 2 5 1
135.33289305 0.00992911
39.86021274 0.06656884
14.44642836 0.22275768
5.64329004 0.40309224
2.16681886 0.41671668
1 2 2 1 1
0.76514971 1.00000000
# SELENIUM (17s,13p,6p) -> [6s,5p,2d]
SE Ahlrichs-TZV
13
1 0 0 8 1
531071.66696000 0.00024109
79603.04411700 0.00186964
18115.84424000 0.00972716
5127.89231940 0.03960479
1669.91308390 0.12948855
600.57534527 0.30959437
233.70021247 0.45115769
92.67244393 0.24579189
1 0 0 4 1
571.57513675 -0.02689571
177.63686375 -0.12670989
29.51776705 0.57699002
12.82439979 0.56369075
1 0 0 2 1
19.84823584 -0.25132416
3.47440185 0.72905417
1 0 0 1 1
1.59889108 1.00000000
1 0 0 1 1
0.38333469 1.00000000
1 0 0 1 1
0.14049742 1.00000000
1 1 1 6 1
2815.35005660 0.00255690
666.92558298 0.02087403
214.34213188 0.09877210
80.24668794 0.28471821
32.25108129 0.45003585
13.10643256 0.24416091
1 1 1 4 1
53.36610852 -0.02155846
8.18277772 0.32662311
3.62399457 0.57740499
1.63415914 0.34301321
1 1 1 1 1
0.58418320 1.00000000
1 1 1 1 1
0.23966269 1.00000000
1 1 1 1 1
0.08878513 1.00000000
1 2 2 5 1
151.82910279 0.00939703
44.83999252 0.06408650
16.32899951 0.21834238
6.43050576 0.40314790
2.50480252 0.41966491
1 2 2 1 1
0.90271148 1.00000000
# BROMINE (17s,13p,6p) -> [6s,5p,2d]
BR Ahlrichs-TZV
13
1 0 0 8 1
565073.25256000 0.00023660
84701.72317900 0.00183483
19276.27190000 0.00954658
5456.42845760 0.03887714
1776.95035000 0.12718314
639.19398276 0.30437662
248.78823961 0.44490940
98.67830549 0.24381643
1 0 0 4 1
606.07824568 -0.02652716
188.45598484 -0.12484585
31.49714451 0.56468684
13.73600832 0.55555269
1 0 0 2 1
21.20321277 -0.24940920
3.76164202 0.71213120
1 0 0 1 1
1.77359340 1.00000000
1 0 0 1 1
0.45197414 1.00000000
1 0 0 1 1
0.16613377 1.00000000
1 1 1 6 1
3019.69557230 0.00249710
715.35481126 0.02041927
229.98328751 0.09689715
86.16784462 0.28053901
34.66787080 0.44606390
14.11387031 0.24410074
1 1 1 4 1
57.08565308 -0.02185595
8.81938458 0.32707075
3.93403029 0.57855230
1.79988304 0.33570988
1 1 1 1 1
0.66899411 1.00000000
1 1 1 1 1
0.27136238 1.00000000
1 1 1 1 1
0.10083790 1.00000000
1 2 2 5 1
168.85370257 0.00896640
49.97794992 0.06206206
18.27491334 0.21474732
7.24556946 0.40335337
2.85623150 0.42208813
1 2 2 1 1
1.04596211 1.00000000
# KRYPTON (17s,13p,6p) -> [6s,5p,2d]
KR Ahlrichs-TZV
13
1 0 0 8 1
600250.97575000 0.00023741
89976.65078100 0.00184102
20476.81422500 0.00957956
5796.15540780 0.03902065
1887.59131960 0.12772646
679.11458519 0.30596521
264.38244511 0.44857474
104.88368574 0.24722957
1 0 0 4 1
641.47370764 -0.02674528
199.57524820 -0.12571123
33.54546295 0.56483736
14.68395514 0.55972766
1 0 0 2 1
22.60310186 -0.25298772
4.06506830 0.70992160
1 0 0 1 1
1.96110271 1.00000000
1 0 0 1 1
0.52465148 1.00000000
1 0 0 1 1
0.19332400 1.00000000
1 1 1 6 1
3232.95896140 0.00248856
765.96442694 0.02037901
246.33940810 0.09697719
92.36528304 0.28199961
37.19950955 0.45116254
15.17216653 0.24917131
1 1 1 4 1
60.93132170 -0.02217360
9.47926006 0.32838463
4.25646863 0.58124997
1.97293138 0.32863542
1 1 1 1 1
0.76337109 1.00000000
1 1 1 1 1
0.30943626 0.55671931
1 1 1 1 1
0.11569704 1.00000000
1 2 2 5 1
186.41760904 0.00861203
55.27412435 0.06039441
20.28321912 0.21181332
8.08845370 0.40366293
3.22140339 0.42402861
1 2 2 1 1
1.19521701 1.00000000
# BASIS="Ahlrichs pTZV"
# this basis has been constructed adding Ahlrichs polarization to Ahlrichs TZV
#Elements References
#-------- ----------
#Li - Kr: A. Schafer, C. Huber and R. Ahlrichs, J. Chem. Phys. 100, 5829 (1994).
#H,He from VTZ
# HYDROGEN (5s) -> [3s]
# HYDROGEN (1p)
H Ahlrichs-pTZV
4
1 0 0 3 1
34.06134100 0.00602520
5.12357460 0.04502109
1.16466260 0.20189726
1 0 0 1 1
0.32723041 1.00000000
1 0 0 1 1
0.10307241 1.00000000
1 1 1 1 1
0.80000000 1.00000000
# HELIUM (5s) -> [3s]
# HELIUM (1p)
HE Ahlrichs-pTZV
4
1 0 0 3 1
98.07832162 0.00758031
14.76440425 0.05484862
3.31858315 0.22074382
1 0 0 1 1
0.87413870 1.00000000
1 0 0 1 1
0.24459897 1.00000000
1 1 1 1 1
1.00000000 1.00000000
# LITHIUM (11s) -> [5s]
# LITHIUM (1p)
LI Ahlrichs-pTZV
6
1 0 0 6 1
6269.26280100 0.00020541
940.31612431 0.00159166
214.22107528 0.00828698
60.75984018 0.03385637
19.91515203 0.11103226
7.31715098 0.27449383
1 0 0 2 1
2.97246742 0.23792456
1.26398523 0.30765412
1 0 0 1 1
0.51427490 1.00000000
1 0 0 1 1
0.07703089 1.00000000
1 0 0 1 1
0.02893890 1.00000000
1 1 1 1 1
0.17000000 1.00000000
# BERYLLIUM (11s) -> [5s]
# BERYLLIUM (2p)
BE Ahlrichs-pTZV
7
1 0 0 6 1
4700.23656260 0.00023584
704.82845622 0.00182438
160.43110478 0.00939661
45.42534734 0.03690892
14.79833412 0.10897561
5.35124525 0.21694285
1 0 0 2 1
2.15420448 0.44695409
0.93363744 0.20866986
1 0 0 1 1
0.18791433 1.00000000
1 0 0 1 1
0.74648268 1.00000000
1 0 0 1 1
0.03265048 1.00000000
1 1 1 3 1
3.63169171 -0.02903400
0.71695694 -0.16877854
0.19541933 -0.51403420
1 1 1 1 1
0.06051547 1.00000000
# BORON (11s,6p) -> [5s,3p]
# BORON (1d)
B Ahlrichs-pTZV
9
1 0 0 6 1
8564.86606870 0.00022837
1284.15162630 0.00176826
292.27871604 0.00914071
82.77546918 0.03634264
27.01793927 0.11063458
9.81496197 0.23367344
1 0 0 2 1
3.93185591 0.41818778
1.65955997 0.22325474
1 0 0 1 1
0.35762965 1.00000000
1 0 0 1 1
0.14246277 1.00000000
1 0 0 1 1
0.06056059 1.00000000
1 1 1 4 1
22.45387580 0.00502656
5.10450583 0.03280174
1.49860813 0.13151231
0.50927831 0.33197168
1 1 1 1 1
0.18147078 1.00000000
1 1 1 1 1
0.06462189 1.00000000
1 2 2 1 1
0.50000000 1.00000000
# CARBON (11s,6p) -> [5s,3p]
# CARBON (1d)
C Ahlrichs-pTZV
9
1 0 0 6 1
13575.34968200 0.00022246
2035.23336800 0.00172327
463.22562359 0.00892557
131.20019598 0.03572798
42.85301589 0.11076260
15.58418577 0.24295628
1 0 0 2 1
6.20671385 0.41440263
2.57648965 0.23744969
1 0 0 1 1
0.57696339 1.00000000
1 0 0 1 1
0.22972831 1.00000000
1 0 0 1 1
0.09516444 1.00000000
1 1 1 4 1
34.69723224 0.00533337
7.95826228 0.03586411
2.37808269 0.14215873
0.81433208 0.34270472
1 1 1 1 1
0.28887547 1.00000000
1 1 1 1 1
0.10056824 1.00000000
1 2 2 1 1
0.80000000 1.00000000
# NITROGEN (11s,6p) -> [5s,3p]
# NITROGEN (1d)
N Ahlrichs-pTZV
9
1 0 0 6 1
19730.80064700 0.00021888
2957.89587450 0.00169607
673.22133595 0.00879546
190.68249494 0.03535938
62.29544190 0.11095789
22.65416118 0.24982973
1 0 0 2 1
8.97914774 0.40623896
3.68630024 0.24338217
1 0 0 1 1
0.84660077 1.00000000
1 0 0 1 1
0.33647134 1.00000000
1 0 0 1 1
0.13647654 1.00000000
1 1 1 4 1
49.20038051 0.00555524
11.34679054 0.03805238
3.42739724 0.14953671
1.17855251 0.34949305
1 1 1 1 1
0.41642205 1.00000000
1 1 1 1 1
0.14260826 1.00000000
1 2 2 1 1
1.00000000 1.00000000
# OXYGEN (11s,6p) -> [5s,3p]
# OXYGEN (1d)
O Ahlrichs-pTZV
9
1 0 0 6 1
27032.38263100 0.00021726
4052.38713920 0.00168387
922.32722710 0.00873956
261.24070989 0.03523997
85.35464135 0.11153519
31.03503524 0.25588954
1 0 0 2 1
12.26086073 0.39768731
4.99870760 0.24627849
1 0 0 1 1
1.17031082 1.00000000
1 0 0 1 1
0.46474741 1.00000000
1 0 0 1 1
0.18504536 1.00000000
1 1 1 4 1
63.27495480 0.00606851
14.62704938 0.04191258
4.45012235 0.16153841
1.52757996 0.35706951
1 1 1 1 1
0.52935118 1.00000000
1 1 1 1 1
0.17478421 1.00000000
1 2 2 1 1
1.20000000 1.00000000
# FLUORINE (11s,6p) -> [5s,3p]
# FLUORINE (1d)
F Ahlrichs-pTZV
9
1 0 0 6 1
35479.10044100 0.00021545
5318.47289830 0.00167007
1210.48109750 0.00867332
342.85518140 0.03504993
112.01943181 0.11165320
40.71474025 0.25988507
1 0 0 2 1
16.03967811 0.39422967
6.50381867 0.24998239
1 0 0 1 1
1.54404775 1.00000000
1 0 0 1 1
0.61223453 1.00000000
1 0 0 1 1
0.24027980 1.00000000
1 1 1 4 1
80.23390048 0.00636860
18.59401074 0.04430314
5.68679027 0.16867249
1.95110063 0.36166346
1 1 1 1 1
0.66970211 1.00000000
1 1 1 1 1
0.21651300 1.00000000
1 2 2 1 1
1.40000000 1.00000000
# NEON (11s,6p) -> [5s,3p]
# NEON (1d)
NE Ahlrichs-pTZV
9
1 0 0 6 1
45069.46402200 0.00021687
6755.97686560 0.00168127
1537.65028640 0.00873561
435.51697667 0.03536127
142.28655638 0.11321521
51.69215380 0.26654653
1 0 0 2 1
20.31587049 0.39631960
8.20219426 0.25582811
1 0 0 1 1
1.96812763 1.00000000
1 0 0 1 1
0.77904756 1.00000000
1 0 0 1 1
0.30229502 1.00000000
1 1 1 4 1
99.78299603 0.00655692
23.17612410 0.04588801
7.11639459 0.17331288
2.44187114 0.36475268
1 1 1 1 1
0.83389606 1.00000000
1 1 1 1 1
0.26607311 1.00000000
1 2 2 1 1
1.88800000 1.00000000
# SODIUM (14s,6p) -> [5s,2p]
# SODIUM (1p)
NA Ahlrichs-pTZV
8
1 0 0 7 1
26041.10992700 0.00061806
3906.12685480 0.00477486
888.97454993 0.02447168
251.45497961 0.09475539
81.65014351 0.26867497
28.90415840 0.47925475
10.62578293 0.33248591
1 0 0 3 1
53.76941018 0.01952773
16.30824302 0.09264801
2.37303841 -0.39938670
1 0 0 2 1
0.95730773 1.64285954
0.40806461 0.55692597
1 0 0 1 1
0.04996758 1.00000000
1 0 0 1 1
0.01926862 1.00000000
1 1 1 5 1
138.07979989 0.00579519
32.23270039 0.04162085
9.98160754 0.16281917
3.48220339 0.36011785
1.22991346 0.44858980
1 1 1 1 1
0.41743959 1.00000000
1 1 1 1 1
0.05200000 1.00000000
# MAGNESIUM (14s,6p) -> [5s,2p]
# MAGNESIUM (1p)
MG Ahlrichs-pTZV
8
1 0 0 7 1
31438.34955500 0.00060912
4715.51533540 0.00470662
1073.16292470 0.02413582
303.57238768 0.09362896
98.62625104 0.26646742
34.94380842 0.47890930
12.85978520 0.33698490
1 0 0 3 1
64.87691300 0.01918089
19.72552078 0.09091370
2.89518043 -0.39563756
1 0 0 2 1
1.19604547 1.68276034
0.54329451 0.52141092
1 0 0 1 1
0.10099104 1.00000000
1 0 0 1 1
0.03686573 1.00000000
1 1 1 5 1
179.87189612 0.00537995
42.12006938 0.03931801
13.12050303 0.15740129
4.62575036 0.35919094
1.66952110 0.45533379
1 1 1 1 1
0.58551012 1.00000000
1 1 1 1 1
0.18914796 1.00000000
# ALUMINUM (14s,9p) -> [5s,4p]
# ALUMINUM (1d)
AL Ahlrichs-pTZV
10
1 0 0 7 1
37792.55077200 0.00057048
5668.06821650 0.00440930
1289.85828410 0.02263097
364.86596028 0.08802564
118.57631515 0.25223702
42.02486760 0.45960547
15.49950163 0.33277886
1 0 0 3 1
75.20802660 0.01925056
23.03140897 0.08790674
3.63487976 -0.34246705
1 0 0 2 1
1.60650500 1.51062661
0.76103395 0.58071016
1 0 0 1 1
0.16556709 1.00000000
1 0 0 1 1
0.06004158 1.00000000
1 1 1 6 1
452.52303192 0.00231108
107.08195049 0.01856864
34.13102125 0.08721624
12.58703743 0.26902102
4.98119197 0.52128324
2.00703509 0.60271687
1 1 1 1 1
0.80083714 1.00000000
1 1 1 1 1
0.20178927 1.00000000
1 1 1 1 1
0.05789555 1.00000000
1 2 2 1 1
0.30000000 1.00000000
# SILICON (14s,9p) -> [5s,4p]
# SILICON (1d)
SI Ahlrichs-pTZV
10
1 0 0 7 1
44773.35807800 0.00055915
6717.19921040 0.00432060
1528.89603250 0.02218710
432.54746585 0.08648925
140.61505226 0.24939890
49.85763672 0.46017197
18.43497489 0.34250237
1 0 0 3 1
86.53388611 0.02130006
26.62460685 0.09467614
4.49530572 -0.32616265
1 0 0 2 1
2.10350457 1.39808039
1.01060949 0.63865787
1 0 0 1 1
0.23701751 1.00000000
1 0 0 1 1
0.08570341 1.00000000
1 1 1 6 1
394.47503628 0.00262857
93.13768310 0.02055626
29.51960874 0.09207026
10.78166379 0.25565890
4.16265748 0.42111707
1.62479730 0.34401746
1 1 1 1 1
0.54306660 1.00000000
1 1 1 1 1
0.20582074 1.00000000
1 1 1 1 1
0.07005349 1.00000000
1 2 2 1 1
0.35000000 1.00000000
# PHOSPHORUS (14s,9p) -> [5s,4p]
# PHOSPHORUS (1d)
P Ahlrichs-pTZV
10
1 0 0 7 1
52426.99923300 0.00055207
7863.26605520 0.00426786
1789.52273330 0.02193153
506.27300165 0.08566717
164.60698546 0.24840687
58.39191872 0.46336754
21.64366320 0.35350558
1 0 0 3 1
99.01383762 0.02189568
30.55043982 0.09565047
5.45370877 -0.29454270
1 0 0 2 1
2.65033626 1.32943812
1.27266889 0.66109396
1 0 0 1 1
0.31645005 1.00000000
1 0 0 1 1
0.11417467 1.00000000
1 1 1 6 1
472.27219248 0.00257106
111.58882756 0.02025030
35.44593642 0.09158072
12.99077688 0.25749454
5.04862217 0.42862900
1.99340496 0.34359818
1 1 1 1 1
0.66527284 1.00000000
1 1 1 1 1
0.25516832 1.00000000
1 1 1 1 1
0.09035776 1.00000000
1 2 2 1 1
0.45000000 1.00000000
# SULFUR (14s,9p) -> [5s,4p]
# SULFUR (1d)
S Ahlrichs-pTZV
10
1 0 0 7 1
60700.92810400 0.00054696
9102.61068540 0.00422972
2071.41660090 0.02174782
586.02476821 0.08510005
190.55395021 0.24799128
67.63038426 0.46703640
25.12730691 0.36434588
1 0 0 3 1
112.57463010 0.02167004
34.79555422 0.09360230
6.51155562 -0.26068001
1 0 0 2 1
3.23990323 1.28420894
1.54771609 0.66036417
1 0 0 1 1
0.40541030 1.00000000
1 0 0 1 1
0.14550651 1.00000000
1 1 1 6 1
564.36716027 0.00247968
133.42624379 0.01967793
42.46827119 0.08998001
15.61652758 0.25705881
6.10939885 0.43515167
2.44041602 0.34883241
1 1 1 1 1
0.83882201 1.00000000
1 1 1 1 1
0.31288747 1.00000000
1 1 1 1 1
0.10770109 1.00000000
1 2 2 1 1
0.55000000 1.00000000
# CHLORINE (14s,9p) -> [5s,4p]
# CHLORINE (1d)
CL Ahlrichs-pTZV
10
1 0 0 7 1
69507.99094500 0.00054315
10426.15688000 0.00419905
2373.23340610 0.02159214
671.56420071 0.08459885
218.41999790 0.24757250
77.57224971 0.47016930
28.88881528 0.37436371
1 0 0 3 1
127.10527185 0.02518217
39.33958296 0.10786112
7.67406800 -0.27408822
1 0 0 2 1
3.87456276 1.32138750
1.83858326 0.68636955
1 0 0 1 1
0.50229058 1.00000000
1 0 0 1 1
0.17962723 1.00000000
1 1 1 6 1
666.50423284 0.00236327
157.64241690 0.01887930
50.26252098 0.08720634
18.53607811 0.25285613
7.29405328 0.43507155
2.94332490 0.35026513
1 1 1 1 1
1.04049708 1.00000000
1 1 1 1 1
0.38456415 1.00000000
1 1 1 1 1
0.13069643 1.00000000
1 2 2 1 1
0.65000000 1.00000000
# ARGON (14s,9p) -> [5s,4p]
# ARGON (1d)
AR Ahlrichs-pTZV
10
1 0 0 7 1
79111.42299800 0.00051029
11864.74600900 0.00394630
2700.16429730 0.02030707
763.95943485 0.07969183
248.45150561 0.23420624
88.28358100 0.44833849
32.94860707 0.36408167
1 0 0 3 1
142.55358000 0.02638741
44.16368801 0.11226434
8.95249950 -0.26178922
1 0 0 2 1
4.55469209 1.30024850
2.14440790 0.67197237
1 0 0 1 1
0.60708777 1.00000000
1 0 0 1 1
0.21651432 1.00000000
1 1 1 6 1
776.77541998 0.00220280
183.80107018 0.01769418
58.69400317 0.08243129
21.70159170 0.24207279
8.58214896 0.42263558
3.49226792 0.34151806
1 1 1 1 1
1.26374270 1.00000000
1 1 1 1 1
0.46607870 1.00000000
1 1 1 1 1
0.15766003 1.00000000
1 2 2 1 1
0.96900000 1.00000000
# POTASSIUM (17s,10p) -> [6s,3p]
# POTASSIUM (1p)
K Ahlrichs-pTZV
10
1 0 0 8 1
153976.18325000 0.00023663
23082.49767200 0.00183429
5253.23447450 0.00953105
1486.95501330 0.03863841
484.06333726 0.12480769
173.56653980 0.29278861
67.11638146 0.40633426
26.33950205 0.20077216
1 0 0 4 1
172.87693567 -0.02420096
53.05864906 -0.11553095
7.92127540 0.57455545
3.21088805 0.57023185
1 0 0 2 1
4.56620709 -0.22615763
0.70209907 0.75528392
1 0 0 1 1
0.28258943 1.00000000
1 0 0 1 1
0.03580582 1.00000000
1 0 0 1 1
0.01581921 1.00000000
1 1 1 6 1
728.18449873 0.00261507
172.13265061 0.02067363
54.82984707 0.09320560
20.16626649 0.25436518
7.86107288 0.39131133
3.11052131 0.22481346
1 1 1 3 1
11.75733749 -0.02577729
1.51396174 0.57359429
0.58328592 1.07983200
1 1 1 1 1
0.21570478 1.00000000
1 1 1 1 1
0.04173700 1.00000000
# CALCIUM (17s,10p) -> [6s,3p]
# CALCIUM (1p)
CA Ahlrichs-pTZV
10
1 0 0 8 1
172517.32685000 0.00023318
25861.51927500 0.00180765
5885.66186680 0.00939438
1665.97300310 0.03810841
542.36718148 0.12331204
194.57803492 0.29004471
75.30359764 0.40587151
29.57406259 0.20398411
1 0 0 4 1
191.20074660 -0.02441976
58.84029988 -0.11547027
8.96425408 0.56356637
3.68569605 0.56709683
1 0 0 2 1
5.24642897 -0.22825334
0.84862622 0.72625219
1 0 0 1 1
0.36743301 1.00000000
1 0 0 1 1
0.06682158 1.00000000
1 0 0 1 1
0.02675973 1.00000000
1 1 1 6 1
836.97262058 0.00252583
197.93040142 0.02007651
63.13555805 0.09130299
23.28268717 0.25247030
9.11764449 0.39426326
3.63361201 0.23011559
1 1 1 3 1
13.49416312 -0.02649502
1.81392598 0.55088108
0.71981826 1.02806166
1 1 1 1 1
0.27629577 1.00000000
1 1 1 1 1
0.07497900 1.00000000
# SCANDIUM (17s,10p,6d) -> [6s,3p,3d]
# SCANDIUM (1p)
SC Ahlrichs-pTZV
13
1 0 0 8 1
191612.91874000 0.00023076
28723.85036300 0.00178903
6537.01164900 0.00929904
1850.30971710 0.03773944
602.38855156 0.12227148
216.17324766 0.28814821
83.71251788 0.40517543
32.90870719 0.20566020
1 0 0 4 1
211.34393234 -0.02452799
65.12892014 -0.11570158
10.03431153 0.55995283
4.15968846 0.56087765
1 0 0 2 1
6.00090416 -0.22840494
0.98255784 0.71948970
1 0 0 1 1
0.42483193 1.00000000
1 0 0 1 1
0.07718546 1.00000000
1 0 0 1 1
0.03014722 1.00000000
1 1 1 6 1
947.34122823 0.00247372
224.09699732 0.01974297
71.56033488 0.09035715
26.44482449 0.25201603
10.39379829 0.39675536
4.16063046 0.23208625
1 1 1 3 1
15.56573714 -0.02712942
2.11215449 0.55109257
0.84184709 1.00906358
1 1 1 1 1
0.32297543 1.00000000
1 2 2 4 1
30.98939099 0.01190284
8.69054651 0.06765586
2.95202563 0.21332540
1.07619107 0.38391076
1 2 2 1 1
0.38338915 1.00000000
1 2 2 1 1
0.12534686 1.00000000
1 1 1 1 1
0.08974800 1.00000000
# TITANIUM (17s,10p,6d) -> [6s,3p,3d]
# TITANIUM (1p)
TI Ahlrichs-pTZV
13
1 0 0 8 1
211575.69025000 0.00023318
31714.94505800 0.00180797
7217.54765430 0.00939843
2042.93942470 0.03815685
665.12896208 0.12374757
238.74942264 0.29208551
92.50869100 0.41226801
36.40391921 0.21090534
1 0 0 4 1
232.72624607 -0.02492014
71.79120971 -0.11746490
11.15853462 0.56503342
4.65481354 0.56211102
1 0 0 2 1
6.80346292 -0.23011426
1.12010764 0.72103187
1 0 0 1 1
0.48080119 1.00000000
1 0 0 1 1
0.08515727 1.00000000
1 0 0 1 1
0.03265748 1.00000000
1 1 1 6 1
1063.14747320 0.00246908
251.56507061 0.01977335
80.40855485 0.09098798
29.76819327 0.25559900
11.73683056 0.40489387
4.71423752 0.23693403
1 1 1 3 1
17.79680370 -0.02787864
2.42726987 0.55672915
0.96823446 1.00554473
1 1 1 1 1
0.37056694 1.00000000
1 2 2 4 1
37.71338472 0.01151384
10.69293118 0.06724634
3.67284470 0.21484208
1.35885903 0.38890893
1 2 2 1 1
0.49213295 1.00000000
1 2 2 1 1
0.16330521 1.00000000
1 1 1 1 1
0.10156100 1.00000000
# VANADIUM (17s,10p,6d) -> [6s,3p,3d]
# VANADIUM (1p)
V Ahlrichs-pTZV
13
1 0 0 8 1
232340.65058000 0.00023072
34828.84117000 0.00178882
7926.54486910 0.00929925
2243.77330460 0.03776146
730.59322944 0.12255910
262.32219631 0.28963509
101.70403805 0.41004703
40.06478462 0.21113611
1 0 0 4 1
255.24014968 -0.02445812
78.80464696 -0.11527205
12.34059895 0.55174749
5.17420192 0.54504528
1 0 0 2 1
7.65138945 -0.22967638
1.26397599 0.71683769
1 0 0 1 1
0.53861762 1.00000000
1 0 0 1 1
0.09271930 1.00000000
1 0 0 1 1
0.03499806 1.00000000
1 1 1 6 1
1184.23691510 0.00244498
280.23075192 0.01964345
89.64362714 0.09079695
33.24241125 0.25650768
13.14451445 0.40815394
5.29485341 0.23860378
1 1 1 3 1
20.17558685 -0.02824149
2.76058652 0.55574636
1.10089009 0.99319919
1 1 1 1 1
0.42013311 1.00000000
1 2 2 4 1
43.86113486 0.01148717
12.51602189 0.06824715
4.33138550 0.21837784
1.61388558 0.39245212
1 2 2 1 1
0.58749574 1.00000000
1 2 2 1 1
0.19515723 1.00000000
1 1 1 1 1
0.11124800 1.00000000
# CHROMIUM (17s,10p,6d) -> [6s,3p,3d]
# CHROMIUM (1p)
CR Ahlrichs-pTZV
13
1 0 0 8 1
254477.80704000 0.00023387
38131.79705400 0.00181426
8675.29306070 0.00943639
2455.00998480 0.03834364
799.16217787 0.12459195
286.90021489 0.29489696
111.25413232 0.41846150
43.86415264 0.21633763
1 0 0 4 1
279.32669173 -0.02345091
86.27473238 -0.11080370
13.55575611 0.53028966
5.69781128 0.51603517
1 0 0 2 1
8.56365826 -0.38109546
1.39882968 1.19915914
1 0 0 1 1
0.57288171 1.00000000
1 0 0 1 1
0.09009617 1.00000000
1 0 0 1 1
0.03412589 1.00000000
1 1 1 6 1
1306.43988640 0.00242773
309.25311441 0.01954404
98.99627396 0.09065179
36.75691645 0.25699279
14.56665708 0.40935505
5.87399374 0.23729389
1 1 1 3 1
22.89099970 -0.02816603
3.08550018 0.56034120
1.21323291 0.98119020
1 1 1 1 1
0.44931681 1.00000000
1 2 2 4 1
43.72007448 0.01362296
12.39124265 0.07893518
4.26394420 0.23833840
1.55252218 0.39526851
1 2 2 1 1
0.53761929 1.00000000
1 2 2 1 1
0.16493173 1.00000000
1 1 1 1 1
0.12067500 1.00000000
# MANGANESE (17s,10p,6d) -> [6s,3p,3d]
# MANGANESE (1p)
MN Ahlrichs-pTZV
13
1 0 0 8 1
277185.00153000 0.00022838
41550.76989000 0.00177077
9455.97001520 0.00920772
2676.52064820 0.03741597
871.46687530 0.12164861
312.98306420 0.28824392
121.44454051 0.41041601
47.92259883 0.21372375
1 0 0 4 1
303.66723163 -0.02458993
93.88140319 -0.11602608
14.87942121 0.55112060
6.28652007 0.53707561
1 0 0 2 1
9.48585913 -0.22889263
1.56987062 0.71196170
1 0 0 1 1
0.65903214 1.00000000
1 0 0 1 1
0.10686292 1.00000000
1 0 0 1 1
0.03926744 1.00000000
1 1 1 6 1
1444.79781820 0.00239941
342.06551197 0.01936929
109.58400891 0.09023611
40.74798817 0.25745468
16.18862657 0.41272352
6.54845060 0.24087700
1 1 1 3 1
25.35708644 -0.02870717
3.48301688 0.55208101
1.38588009 0.97226901
1 1 1 1 1
0.52555095 1.00000000
1 2 2 4 1
56.56318912 0.01154325
16.27873471 0.07029985
5.69642739 0.22450771
2.14111479 0.39703065
1 2 2 1 1
0.78291802 1.00000000
1 2 2 1 1
0.25952311 1.00000000
1 1 1 1 1
0.12765000 1.00000000
# IRON (17s,10p,6d) -> [6s,3p,3d]
# IRON (1p)
FE Ahlrichs-pTZV
13
1 0 0 8 1
300784.84637000 0.00022806
45088.97055700 0.00176818
10262.51631700 0.00919271
2905.28972930 0.03735550
946.11487137 0.12151108
339.87832894 0.28818881
131.94425588 0.41126613
52.11149408 0.21518584
1 0 0 4 1
329.48839267 -0.02474522
101.92332739 -0.11683089
16.24046274 0.55293621
6.88406758 0.53601640
1 0 0 2 1
10.47069378 -0.22912709
1.73600396 0.71159320
1 0 0 1 1
0.72577289 1.00000000
1 0 0 1 1
0.11595528 1.00000000
1 0 0 1 1
0.04196823 1.00000000
1 1 1 6 1
1585.39599700 0.00237940
375.38006499 0.01925315
120.31816501 0.09002184
44.78874903 0.25798172
17.82927858 0.41492650
7.22471538 0.24207475
1 1 1 3 1
28.14321976 -0.02904176
3.87432414 0.55312260
1.54107523 0.96771137
1 1 1 1 1
0.58285615 1.00000000
1 2 2 4 1
61.99667503 0.01197197
17.87373255 0.07321014
6.27447829 0.23103094
2.35523372 0.39910706
1 2 2 1 1
0.85432240 1.00000000
1 2 2 1 1
0.27869254 1.00000000
1 1 1 1 1
0.13491500 1.00000000
# COBALT (17s,10p,6d) -> [6s,3p,3d]
# COBALT (1p)
CO Ahlrichs-pTZV
13
1 0 0 8 1
325817.01553000 0.00022568
48839.63645300 0.00174994
11114.93730700 0.00910031
3146.16036420 0.03699626
1024.43784650 0.12044270
368.02508816 0.28598732
142.91229205 0.40908312
56.48264921 0.21500146
1 0 0 4 1
356.40298318 -0.02476706
110.31165215 -0.11702139
17.65963483 0.55215522
7.50590305 0.53246877
1 0 0 2 1
11.50180718 -0.22942470
1.90819946 0.71180934
1 0 0 1 1
0.79396697 1.00000000
1 0 0 1 1
0.12444449 1.00000000
1 0 0 1 1
0.04444465 1.00000000
1 1 1 6 1
1731.13691440 0.00239058
409.91750438 0.01938300
131.45648578 0.09090545
48.98743971 0.26146682
19.53707899 0.42157265
7.92872816 0.24571814
1 1 1 3 1
31.07601758 -0.02943807
4.28351807 0.55615568
1.70229216 0.96772195
1 1 1 1 1
0.64202909 1.00000000
1 2 2 4 1
68.14074524 0.01198385
19.68524102 0.07368854
6.93221288 0.23085497
2.60251257 0.39281059
1 2 2 1 1
0.94016837 0.49652611
1 2 2 1 1
0.30381458 0.32719933
1 1 1 1 1
0.14130800 1.00000000
# NICKEL (17s,10p,6d) -> [6s,3p,3d]
# NICKEL (1p)
NI Ahlrichs-pTZV
13
1 0 0 8 1
351535.72935000 0.00022529
52695.80928300 0.00174686
11992.46829300 0.00908500
3394.57766890 0.03694075
1105.35945850 0.12032820
397.14677769 0.28596715
154.27542974 0.40983020
61.01872378 0.21620643
1 0 0 4 1
384.45559739 -0.02465128
119.04879199 -0.11658505
19.13701222 0.54864127
8.15267186 0.52640051
1 0 0 2 1
12.57940864 -0.22797884
2.08708661 0.70703738
1 0 0 1 1
0.86432569 1.00000000
1 0 0 1 1
0.13283169 1.00000000
1 0 0 1 1
0.04684533 1.00000000
1 1 1 6 1
1883.09074860 0.00237483
445.95155320 0.01928946
143.08430815 0.09071821
53.37292072 0.26181414
21.32191936 0.42309150
8.66435620 0.24641686
1 1 1 3 1
34.14425521 -0.02967713
4.71224559 0.55616824
1.87092318 0.96357766
1 1 1 1 1
0.70370016 1.00000000
1 2 2 4 1
74.59160347 0.01207745
21.59063275 0.07463726
7.62461426 0.23236776
2.86322068 0.39042652
1 2 2 1 1
1.03110634 0.51501528
1 2 2 1 1
0.33060761 0.33962671
1 1 1 1 1
0.14658800 1.00000000
# COPPER (17s,10p,6d) -> [6s,3p,3d]
# COPPER (1p)
CU Ahlrichs-pTZV
13
1 0 0 8 1
377518.79923000 0.00022812
56589.98431100 0.00176880
12878.71170600 0.00919935
3645.37521430 0.03741102
1187.00729450 0.12189874
426.46421902 0.28983901
165.70660164 0.41531872
65.59894271 0.21905799
1 0 0 4 1
414.41265811 -0.02468253
128.32056039 -0.11716827
20.62208975 0.55301316
8.78212260 0.52242719
1 0 0 2 1
13.74137201 -0.22736062
2.24312468 0.71761211
1 0 0 1 1
0.89370549 1.00000000
1 0 0 1 1
0.10836700 1.00000000
1 0 0 1 1
0.03880618 1.00000000
1 1 1 6 1
2034.75966920 0.00235248
481.90468106 0.01913407
154.67482963 0.09017111
57.74057697 0.26063285
23.09905281 0.42093486
9.38824786 0.24344615
1 1 1 3 1
37.59617121 -0.02899109
5.12406908 0.54919084
2.01199961 0.93793330
1 1 1 1 1
0.73860686 1.00000000
1 2 2 4 1
74.12946064 0.01436322
21.35984259 0.08662818
7.49952405 0.25631431
2.76013942 0.40374062
1 2 2 1 1
0.95362061 1.00000000
1 2 2 1 1
0.28420863 1.00000000
1 1 1 1 1
0.15506500 1.00000000
# ZINC (17s,10p,6d) -> [6s,3p,3d]
# ZINC (1p)
ZN Ahlrichs-pTZV
13
1 0 0 8 1
405924.31028000 0.00022442
60846.95573500 0.00174021
13847.34309200 0.00905133
3919.61585510 0.03681734
1276.35941670 0.12004850
458.67254435 0.28576058
178.28725246 0.41087462
70.61219284 0.21816962
1 0 0 4 1
443.88077950 -0.02493427
137.55875267 -0.11817956
22.26808348 0.55367318
9.52173106 0.52628935
1 0 0 2 1
14.87411407 -0.22929955
2.46475176 0.71135485
1 0 0 1 1
1.01132722 1.00000000
1 0 0 1 1
0.14919852 1.00000000
1 0 0 1 1
0.05144187 1.00000000
1 1 1 6 1
2205.35085340 0.00233562
522.35300699 0.01903102
167.73055542 0.08995576
62.67004537 0.26113249
25.10974946 0.42348448
10.22514268 0.24618927
1 1 1 3 1
40.71344252 -0.03002967
5.62470907 0.55575255
2.22799491 0.95581013
1 1 1 1 1
0.83354742 1.00000000
1 2 2 4 1
88.55431531 0.01272817
25.72152556 0.07939450
9.12783676 0.24491507
3.43123641 0.40390526
1 2 2 1 1
1.23089206 1.00000000
1 2 2 1 1
0.39031845 1.00000000
1 1 1 1 1
0.16245500 1.00000000
# GALLIUM (17s,12p,6p) -> [6s,5p,2d]
# GALLIUM (1d)
GA Ahlrichs-pTZV
14
1 0 0 8 1
435548.66254000 0.00023646
65289.58903100 0.00183353
14858.78425600 0.00953719
4205.97347290 0.03880341
1369.64164310 0.12661605
492.30348905 0.30175310
191.41923233 0.43543934
75.84055867 0.23282364
1 0 0 4 1
474.30810613 -0.02674371
147.10297560 -0.12654658
23.98259943 0.58840347
10.29823009 0.56324272
1 0 0 2 1
16.05038143 -0.24516440
2.69884688 0.74578050
1 0 0 1 1
1.14285887 1.00000000
1 0 0 1 1
0.20217652 1.00000000
1 0 0 1 1
0.07198015 1.00000000
1 1 1 6 1
2432.01710700 0.00224341
576.12049582 0.01834227
185.11584354 0.08727970
69.24657256 0.25684868
27.81810778 0.42398378
11.42022994 0.25701340
1 1 1 3 1
42.81966153 -0.01932652
6.38859010 0.31571387
2.66989933 0.57617793
1 1 1 1 1
1.07817838 1.00000000
1 1 1 1 1
0.22796559 1.00000000
1 1 1 1 1
0.06283623 1.00000000
1 2 2 5 1
103.92331829 0.01146461
30.37109439 0.07362575
10.87207810 0.23505107
4.15491380 0.40318564
1.53456591 0.40824748
1 2 2 1 1
0.51114264 1.00000000
1 2 2 1 1
0.20700000 1.00000000
# GERMANIUM (17s,12p,6p) -> [6s,5p,2d]
# GERMANIUM (1d)
GE Ahlrichs-pTZV
14
1 0 0 8 1
466115.00592000 0.00022487
69875.42076200 0.00174354
15903.27671600 0.00906915
4501.82334530 0.03690617
1466.05709240 0.12050168
527.07841728 0.28748642
205.00395074 0.41622322
81.25159607 0.22397846
1 0 0 4 1
505.74661282 -0.02518461
156.96593744 -0.11898930
25.76144818 0.54930136
11.10665469 0.52939309
1 0 0 2 1
17.27205910 -0.22854596
2.94382890 0.68377930
1 0 0 1 1
1.28391649 1.00000000
1 0 0 1 1
0.25873337 1.00000000
1 0 0 1 1
0.09352491 1.00000000
1 1 1 6 1
2633.93462410 0.00221439
624.00161628 0.01814090
200.58528404 0.08663218
75.09708153 0.25649021
30.21438847 0.42658611
12.44008757 0.26200527
1 1 1 3 1
45.98131600 -0.02032177
6.99456544 0.32013745
2.96860013 0.59051015
1 1 1 1 1
1.23209885 1.00000000
1 1 1 1 1
0.28981615 1.00000000
1 1 1 1 1
0.08556461 1.00000000
1 2 2 5 1
119.44887581 0.01058654
35.06291529 0.06960128
12.63692453 0.22807035
4.88886729 0.40301067
1.84531954 0.41304847
1 2 2 1 1
0.63571159 1.00000000
1 2 2 1 1
0.24600000 1.00000000
# ARSENIC (17s,13p,6p) -> [6s,5p,2d]
# ARSENIC (1d)
AS Ahlrichs-pTZV
14
1 0 0 8 1
498032.42158000 0.00022740
74656.86874300 0.00176328
16990.96000400 0.00917280
4809.62003210 0.03733783
1566.28870550 0.12199536
563.21360499 0.29137475
219.11179978 0.42326351
86.86606103 0.22921464
1 0 0 4 1
538.19512479 -0.02525420
167.14850224 -0.11915461
27.60551716 0.54628496
11.94785852 0.53001521
1 0 0 2 1
18.53802313 -0.23479188
3.20189857 0.69167053
1 0 0 1 1
1.43565221 1.00000000
1 0 0 1 1
0.31837805 1.00000000
1 0 0 1 1
0.11622632 1.00000000
1 1 1 6 1
2678.94215460 0.00233190
634.61765840 0.01904215
203.93967606 0.09022974
76.32389037 0.26169038
30.66412494 0.41857168
12.50505673 0.23447830
1 1 1 4 1
49.25622955 -0.02123554
7.72748915 0.30470207
3.54104935 0.52888373
1.69855855 0.37272251
1 1 1 1 1
0.76848071 1.00000000
1 1 1 1 1
0.30050823 -0.35023592
1 1 1 1 1
0.09819064 1.00000000
1 2 2 5 1
135.33289305 0.00992911
39.86021274 0.06656884
14.44642836 0.22275768
5.64329004 0.40309224
2.16681886 0.41671668
1 2 2 1 1
0.76514971 1.00000000
1 2 2 1 1
0.29300000 1.00000000
# SELENIUM (17s,13p,6p) -> [6s,5p,2d]
# SELENIUM (1d)
SE Ahlrichs-pTZV
14
1 0 0 8 1
531071.66696000 0.00024109
79603.04411700 0.00186964
18115.84424000 0.00972716
5127.89231940 0.03960479
1669.91308390 0.12948855
600.57534527 0.30959437
233.70021247 0.45115769
92.67244393 0.24579189
1 0 0 4 1
571.57513675 -0.02689571
177.63686375 -0.12670989
29.51776705 0.57699002
12.82439979 0.56369075
1 0 0 2 1
19.84823584 -0.25132416
3.47440185 0.72905417
1 0 0 1 1
1.59889108 1.00000000
1 0 0 1 1
0.38333469 1.00000000
1 0 0 1 1
0.14049742 1.00000000
1 1 1 6 1
2815.35005660 0.00255690
666.92558298 0.02087403
214.34213188 0.09877210
80.24668794 0.28471821
32.25108129 0.45003585
13.10643256 0.24416091
1 1 1 4 1
53.36610852 -0.02155846
8.18277772 0.32662311
3.62399457 0.57740499
1.63415914 0.34301321
1 1 1 1 1
0.58418320 1.00000000
1 1 1 1 1
0.23966269 1.00000000
1 1 1 1 1
0.08878513 1.00000000
1 2 2 5 1
151.82910279 0.00939703
44.83999252 0.06408650
16.32899951 0.21834238
6.43050576 0.40314790
2.50480252 0.41966491
1 2 2 1 1
0.90271148 1.00000000
1 2 2 1 1
0.33800000 1.00000000
# BROMINE (17s,13p,6p) -> [6s,5p,2d]
# BROMINE (1d)
BR Ahlrichs-pTZV
14
1 0 0 8 1
565073.25256000 0.00023660
84701.72317900 0.00183483
19276.27190000 0.00954658
5456.42845760 0.03887714
1776.95035000 0.12718314
639.19398276 0.30437662
248.78823961 0.44490940
98.67830549 0.24381643
1 0 0 4 1
606.07824568 -0.02652716
188.45598484 -0.12484585
31.49714451 0.56468684
13.73600832 0.55555269
1 0 0 2 1
21.20321277 -0.24940920
3.76164202 0.71213120
1 0 0 1 1
1.77359340 1.00000000
1 0 0 1 1
0.45197414 1.00000000
1 0 0 1 1
0.16613377 1.00000000
1 1 1 6 1
3019.69557230 0.00249710
715.35481126 0.02041927
229.98328751 0.09689715
86.16784462 0.28053901
34.66787080 0.44606390
14.11387031 0.24410074
1 1 1 4 1
57.08565308 -0.02185595
8.81938458 0.32707075
3.93403029 0.57855230
1.79988304 0.33570988
1 1 1 1 1
0.66899411 1.00000000
1 1 1 1 1
0.27136238 1.00000000
1 1 1 1 1
0.10083790 1.00000000
1 2 2 5 1
168.85370257 0.00896640
49.97794992 0.06206206
18.27491334 0.21474732
7.24556946 0.40335337
2.85623150 0.42208813
1 2 2 1 1
1.04596211 1.00000000
1 2 2 1 1
0.38900000 1.00000000
# KRYPTON (17s,13p,6p) -> [6s,5p,2d]
# KRYPTON (1d)
KR Ahlrichs-pTZV
14
1 0 0 8 1
600250.97575000 0.00023741
89976.65078100 0.00184102
20476.81422500 0.00957956
5796.15540780 0.03902065
1887.59131960 0.12772646
679.11458519 0.30596521
264.38244511 0.44857474
104.88368574 0.24722957
1 0 0 4 1
641.47370764 -0.02674528
199.57524820 -0.12571123
33.54546295 0.56483736
14.68395514 0.55972766
1 0 0 2 1
22.60310186 -0.25298772
4.06506830 0.70992160
1 0 0 1 1
1.96110271 1.00000000
1 0 0 1 1
0.52465148 1.00000000
1 0 0 1 1
0.19332400 1.00000000
1 1 1 6 1
3232.95896140 0.00248856
765.96442694 0.02037901
246.33940810 0.09697719
92.36528304 0.28199961
37.19950955 0.45116254
15.17216653 0.24917131
1 1 1 4 1
60.93132170 -0.02217360
9.47926006 0.32838463
4.25646863 0.58124997
1.97293138 0.32863542
1 1 1 1 1
0.76337109 1.00000000
1 1 1 1 1
0.30943626 0.55671931
1 1 1 1 1
0.11569704 1.00000000
1 2 2 5 1
186.41760904 0.00861203
55.27412435 0.06039441
20.28321912 0.21181332
8.08845370 0.40366293
3.22140339 0.42402861
1 2 2 1 1
1.19521701 1.00000000
1 2 2 1 1
0.44300000 1.00000000
# BASIS="aug-cc-pVDZ"
#Elements References
#-------- ----------
# H : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
# He : D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 100, 2975 (1994).
#Li - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
#Na - Mg: D.E. Woon and T.H. Dunning, Jr. (to be published)
#Al - Ar: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993).
#Ca : J. Koput and K.A. Peterson, J. Phys. Chem. A, 106, 9595 (2002).
#Elements References
#-------- ---------
# H : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
# He : D.E. Woon and T.H. Dunning, Jr., J. Chem. Phys. 100, 2975 (1994).
# B - F: R.A. Kendall, T.H. Dunning, Jr. and R.J. Harrison, J. Chem. Phys. 96,
# 6769 (1992).
#Al - Cl: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993).
#
# HYDROGEN (4s,1p) -> [2s,1p]
# HYDROGEN Diffuse (1s,1p)
H aug-cc-pVDZ
5
1 0 0 3 1
13.01000000 0.01968500
1.96200000 0.13797700
0.44460000 0.47814800
1 0 0 1 1
0.12200000 1.00000000
1 1 1 1 1
0.72700000 1.00000000
1 0 0 1 1
0.02974000 1.00000000
1 1 1 1 1
0.14100000 1.00000000
# HELIUM (4s,1p) -> [2s,1p]
# HELIUM Diffuse (1s,1p)
HE aug-cc-pVDZ
5
1 0 0 3 1
38.36000000 0.02380900
5.77000000 0.15489100
1.24000000 0.46998700
1 0 0 1 1
0.29760000 1.00000000
1 1 1 1 1
1.27500000 1.00000000
1 0 0 1 1
0.07255000 1.00000000
1 1 1 1 1
0.24730000 1.00000000
# BORON (9s,4p,1d) -> [3s,2p,1d]
# BORON Diffuse (1s,1p,1d)
B aug-cc-pVDZ
8
1 0 0 8 2
4570.00000000 0.00069600 -0.00013900
685.90000000 0.00535300 -0.00109700
156.50000000 0.02713400 -0.00544400
44.47000000 0.10138000 -0.02191600
14.48000000 0.27205500 -0.05975100
5.13100000 0.44840300 -0.13873200
1.89800000 0.29012300 -0.13148200
0.33290000 0.01432200 0.53952600
1 0 0 1 1
0.10430000 1.00000000
1 1 1 3 1
6.00100000 0.03548100
1.24100000 0.19807200
0.33640000 0.50523000
1 1 1 1 1
0.09538000 1.00000000
1 2 2 1 1
0.34300000 1.00000000
1 0 0 1 1
0.03105000 1.00000000
1 1 1 1 1
0.02378000 1.00000000
1 2 2 1 1
0.09040000 1.00000000
# CARBON (9s,4p,1d) -> [3s,2p,1d]
# CARBON Diffuse (1s,1p,1d)
C aug-cc-pVDZ
8
1 0 0 8 2
6665.00000000 0.00069200 -0.00014600
1000.00000000 0.00532900 -0.00115400
228.00000000 0.02707700 -0.00572500
64.71000000 0.10171800 -0.02331200
21.06000000 0.27474000 -0.06395500
7.49500000 0.44856400 -0.14998100
2.79700000 0.28507400 -0.12726200
0.52150000 0.01520400 0.54452900
1 0 0 1 1
0.15960000 1.00000000
1 1 1 3 1
9.43900000 0.03810900
2.00200000 0.20948000
0.54560000 0.50855700
1 1 1 1 1
0.15170000 1.00000000
1 2 2 1 1
0.55000000 1.00000000
1 0 0 1 1
0.04690000 1.00000000
1 1 1 1 1
0.04041000 1.00000000
1 2 2 1 1
0.15100000 1.00000000
# NITROGEN (9s,4p,1d) -> [3s,2p,1d]
# NITROGEN Diffuse (1s,1p,1d)
N aug-cc-pVDZ
8
1 0 0 8 2
9046.00000000 0.00070000 -0.00015300
1357.00000000 0.00538900 -0.00120800
309.30000000 0.02740600 -0.00599200
87.73000000 0.10320700 -0.02454400
28.56000000 0.27872300 -0.06745900
10.21000000 0.44854000 -0.15807800
3.83800000 0.27823800 -0.12183100
0.74660000 0.01544000 0.54900300
1 0 0 1 1
0.22480000 1.00000000
1 1 1 3 1
13.55000000 0.03991900
2.91700000 0.21716900
0.79730000 0.51031900
1 1 1 1 1
0.21850000 1.00000000
1 2 2 1 1
0.81700000 1.00000000
1 0 0 1 1
0.06124000 1.00000000
1 1 1 1 1
0.05611000 1.00000000
1 2 2 1 1
0.23000000 1.00000000
# OXYGEN (9s,4p,1d) -> [3s,2p,1d]
# OXYGEN Diffuse (1s,1p,1d)
O aug-cc-pVDZ
8
1 0 0 8 2
11720.00000000 0.00071000 -0.00016000
1759.00000000 0.00547000 -0.00126300
400.80000000 0.02783700 -0.00626700
113.70000000 0.10480000 -0.02571600
37.03000000 0.28306200 -0.07092400
13.27000000 0.44871900 -0.16541100
5.02500000 0.27095200 -0.11695500
1.01300000 0.01545800 0.55736800
1 0 0 1 1
0.30230000 1.00000000
1 1 1 3 1
17.70000000 0.04301800
3.85400000 0.22891300
1.04600000 0.50872800
1 1 1 1 1
0.27530000 1.00000000
1 2 2 1 1
1.18500000 1.00000000
1 0 0 1 1
0.07896000 1.00000000
1 1 1 1 1
0.06856000 1.00000000
1 2 2 1 1
0.33200000 1.00000000
# FLUORINE (9s,4p,1d) -> [3s,2p,1d]
# FLUORINE Diffuse (1s,1p,1d)
F aug-cc-pVDZ
8
1 0 0 8 2
14710.00000000 0.00072100 -0.00016500
2207.00000000 0.00555300 -0.00130800
502.80000000 0.02826700 -0.00649500
142.60000000 0.10644400 -0.02669100
46.47000000 0.28681400 -0.07369000
16.70000000 0.44864100 -0.17077600
6.35600000 0.26476100 -0.11232700
1.31600000 0.01533300 0.56281400
1 0 0 1 1
0.38970000 1.00000000
1 1 1 3 1
22.67000000 0.04487800
4.97700000 0.23571800
1.34700000 0.50852100
1 1 1 1 1
0.34710000 1.00000000
1 2 2 1 1
1.64000000 1.00000000
1 0 0 1 1
0.09863000 1.00000000
1 1 1 1 1
0.08502000 1.00000000
1 2 2 1 1
0.46400000 1.00000000
# NEON (9s,4p,1d) -> [3s,2p,1d]
# NEON Diffuse (1s,1p,1d)
NE aug-cc-pVDZ
8
1 0 0 8 2
17880.00000000 0.00073800 -0.00017200
2683.00000000 0.00567700 -0.00135700
611.50000000 0.02888300 -0.00673700
173.50000000 0.10854000 -0.02766300
56.64000000 0.29090700 -0.07620800
20.42000000 0.44832400 -0.17522700
7.81000000 0.25802600 -0.10703800
1.65300000 0.01506300 0.56705000
1 0 0 1 1
0.48690000 1.00000000
1 1 1 3 1
28.39000000 0.04608700
6.27000000 0.24018100
1.69500000 0.50874400
1 1 1 1 1
0.43170000 1.00000000
1 2 2 1 1
2.20200000 1.00000000
1 0 0 1 1
0.12300000 1.00000000
1 1 1 1 1
0.10640000 1.00000000
1 2 2 1 1
0.63100000 1.00000000
# ALUMINUM (12s,8p,1d) -> [4s,3p,1d]
# ALUMINUM Diffuse (1s,1p,1d)
AL aug-cc-pVDZ
8
1 0 0 11 3
64150.00000000 0.00029025 -0.00007580 0.00001751
9617.00000000 0.00225064 -0.00058179 0.00013421
2189.00000000 0.01164590 -0.00308113 0.00071244
620.50000000 0.04673770 -0.01231120 0.00284330
202.70000000 0.14629900 -0.04197810 0.00976842
73.15000000 0.33028300 -0.10337100 0.02418500
28.55000000 0.41586100 -0.19630800 0.04749930
11.77000000 0.18925300 -0.08300020 0.02036210
3.30000000 0.01158890 0.54104000 -0.15878800
1.17300000 -0.00128385 0.57879600 -0.31169400
0.17520000 0.00042588 0.02881470 0.62014700
1 0 0 1 1
0.06473000 1.00000000
1 1 1 7 2
258.80000000 0.00406847 -0.00074805
60.89000000 0.03068150 -0.00545796
19.14000000 0.12914900 -0.02453710
6.88100000 0.32083100 -0.05821380
2.57400000 0.45381500 -0.09837560
0.95720000 0.27506600 -0.02600640
0.20990000 0.01908070 0.46402000
1 1 1 1 1
0.05986000 1.00000000
1 2 2 1 1
0.18900000 1.00000000
1 0 0 1 1
0.02310000 1.00000000
1 1 1 1 1
0.01530000 1.00000000
1 2 2 1 1
0.05350000 1.00000000
# SILICON (12s,8p,1d) -> [4s,3p,1d]
# SILICON Diffuse (1s,1p,1d)
SI aug-cc-pVDZ
8
1 0 0 11 3
78860.00000000 0.00027044 -0.00007232 0.00001851
11820.00000000 0.00209717 -0.00055512 0.00014224
2692.00000000 0.01085060 -0.00293805 0.00075219
763.40000000 0.04367540 -0.01176870 0.00302279
249.60000000 0.13765300 -0.04029070 0.01036770
90.28000000 0.31664400 -0.10060900 0.02625630
35.29000000 0.41858100 -0.19652800 0.05239890
14.51000000 0.21021200 -0.10238200 0.02909590
4.05300000 0.01449520 0.52719000 -0.17800300
1.48200000 -0.00203590 0.59325100 -0.34687400
0.25170000 0.00062419 0.03326520 0.62302000
1 0 0 1 1
0.09243000 1.00000000
1 1 1 7 2
315.90000000 0.00392656 -0.00085830
74.42000000 0.02988110 -0.00630328
23.48000000 0.12721200 -0.02882550
8.48800000 0.32094300 -0.06945600
3.21700000 0.45542900 -0.11949300
1.22900000 0.26856300 -0.01995810
0.29640000 0.01883360 0.51026800
1 1 1 1 1
0.08768000 1.00000000
1 2 2 1 1
0.27500000 1.00000000
1 0 0 1 1
0.03320000 1.00000000
1 1 1 1 1
0.02500000 1.00000000
1 2 2 1 1
0.08230000 1.00000000
# PHOSPHORUS (12s,8p,1d) -> [4s,3p,1d]
# PHOSPHORUS Diffuse (1s,1p,1d)
P aug-cc-pVDZ
8
1 0 0 11 3
94840.00000000 0.00025551 -0.00006969 0.00001912
14220.00000000 0.00198193 -0.00053527 0.00014722
3236.00000000 0.01027600 -0.00283709 0.00077791
917.10000000 0.04148230 -0.01139830 0.00314546
299.50000000 0.13198400 -0.03929290 0.01082000
108.10000000 0.30866200 -0.09963640 0.02799570
42.18000000 0.42064700 -0.19798300 0.05639780
17.28000000 0.22287800 -0.11486000 0.03581900
4.85800000 0.01640350 0.51859500 -0.19338700
1.81800000 -0.00254255 0.60184700 -0.37209700
0.33720000 0.00074805 0.03686120 0.62424600
1 0 0 1 1
0.12320000 1.00000000
1 1 1 7 2
370.50000000 0.00395005 -0.00095983
87.33000000 0.03024920 -0.00711177
27.59000000 0.12955400 -0.03271220
10.00000000 0.32759400 -0.07957840
3.82500000 0.45699200 -0.13501600
1.49400000 0.25308600 -0.00910585
0.39210000 0.01687980 0.53780200
1 1 1 1 1
0.11860000 1.00000000
1 2 2 1 1
0.37300000 1.00000000
1 0 0 1 1
0.04170000 1.00000000
1 1 1 1 1
0.03430000 1.00000000
1 2 2 1 1
0.11300000 1.00000000
# SULFUR (12s,8p,1d) -> [4s,3p,1d]
# SULFUR Diffuse (1s,1p,1d)
S aug-cc-pVDZ
8
1 0 0 11 3
110800.00000000 0.00024764 -0.00006870 0.00001991
16610.00000000 0.00192026 -0.00052768 0.00015348
3781.00000000 0.00996192 -0.00279671 0.00080950
1071.00000000 0.04029750 -0.01126510 0.00328974
349.80000000 0.12860400 -0.03888340 0.01129670
126.30000000 0.30348000 -0.09950250 0.02963850
49.26000000 0.42143200 -0.19974000 0.05998510
20.16000000 0.23078100 -0.12336000 0.04132480
5.72000000 0.01789710 0.51319400 -0.20747400
2.18200000 -0.00297516 0.60712000 -0.39288900
0.43270000 0.00084952 0.03967530 0.63284000
1 0 0 1 1
0.15700000 1.00000000
1 1 1 7 2
399.70000000 0.00447541 -0.00116251
94.19000000 0.03417080 -0.00865664
29.75000000 0.14425000 -0.03908860
10.77000000 0.35392800 -0.09346250
4.11900000 0.45908500 -0.14799400
1.62500000 0.20638300 0.03019040
0.47260000 0.01021410 0.56157300
1 1 1 1 1
0.14070000 1.00000000
1 2 2 1 1
0.47900000 1.00000000
1 0 0 1 1
0.05070000 1.00000000
1 1 1 1 1
0.03990000 1.00000000
1 2 2 1 1
0.15200000 1.00000000
# CHLORINE (12s,8p,1d) -> [4s,3p,1d]
# CHLORINE Diffuse (1s,1p,1d)
CL aug-cc-pVDZ
8
1 0 0 11 3
127900.00000000 0.00024115 -0.00006789 0.00002050
19170.00000000 0.00187095 -0.00052184 0.00015830
4363.00000000 0.00970827 -0.00276513 0.00083364
1236.00000000 0.03931530 -0.01115370 0.00339880
403.60000000 0.12593200 -0.03859190 0.01167380
145.70000000 0.29934100 -0.09948480 0.03096220
56.81000000 0.42188600 -0.20139200 0.06295330
23.23000000 0.23720100 -0.13031300 0.04602570
6.64400000 0.01915310 0.50944300 -0.21931200
2.57500000 -0.00334792 0.61072500 -0.40877300
0.53710000 0.00092988 0.04215490 0.63846500
1 0 0 1 1
0.19380000 1.00000000
1 1 1 7 2
417.60000000 0.00525982 -0.00143570
98.33000000 0.03983320 -0.01077960
31.04000000 0.16465500 -0.04700750
11.19000000 0.38732200 -0.11103000
4.24900000 0.45707200 -0.15327500
1.62400000 0.15163600 0.08946090
0.53220000 0.00181615 0.57944400
1 1 1 1 1
0.16200000 1.00000000
1 2 2 1 1
0.60000000 1.00000000
1 0 0 1 1
0.06080000 1.00000000
1 1 1 1 1
0.04660000 1.00000000
1 2 2 1 1
0.19600000 1.00000000
# ARGON (12s,8p,1d) -> [4s,3p,1d]
# ARGON Diffuse (1s,1p,1d)
AR aug-cc-pVDZ
8
1 0 0 11 3
145700.00000000 0.00023670 -0.00006749 0.00002105
21840.00000000 0.00183523 -0.00051852 0.00016257
4972.00000000 0.00952860 -0.00274825 0.00085546
1408.00000000 0.03862830 -0.01110070 0.00349745
459.70000000 0.12408100 -0.03848200 0.01201560
165.90000000 0.29647100 -0.09975990 0.03213680
64.69000000 0.42206800 -0.20308800 0.06552790
26.44000000 0.24171100 -0.13560800 0.04993700
7.62800000 0.02005090 0.50719500 -0.22976900
2.99600000 -0.00361000 0.61289800 -0.42100600
0.65040000 0.00097561 0.04429680 0.64233100
1 0 0 1 1
0.23370000 1.00000000
1 1 1 7 2
453.70000000 0.00570555 -0.00160655
106.80000000 0.04304600 -0.01217140
33.73000000 0.17659100 -0.05207890
12.13000000 0.40686300 -0.12373700
4.59400000 0.45254900 -0.15161900
1.67800000 0.12280100 0.14242500
0.59090000 -0.00445996 0.58450100
1 1 1 1 1
0.18520000 1.00000000
1 2 2 1 1
0.73800000 1.00000000
1 0 0 1 1
0.07090000 1.00000000
1 1 1 1 1
0.05330000 1.00000000
1 2 2 1 1
0.24000000 1.00000000
# GALLIUM (14s,11p,6d) -> [5s,4p,2d]
# GALLIUM Diffuse (1s,1p,1d)
GA aug-cc-pVDZ
9
1 0 0 13 4
485130.00000000 0.00020680 -0.00006430 0.00002450 -0.00000570
72719.00000000 0.00160470 -0.00049540 0.00018950 -0.00004400
16552.00000000 0.00834020 -0.00262080 0.00099640 -0.00023050
4687.80000000 0.03402480 -0.01068390 0.00410820 -0.00095440
1529.10000000 0.11116990 -0.03741230 0.01429380 -0.00330550
551.81000000 0.27539300 -0.10096360 0.03980340 -0.00928880
215.18000000 0.42126280 -0.21451410 0.08559400 -0.01986440
88.17400000 0.27389060 -0.17522970 0.07963050 -0.01908880
27.15400000 0.02837200 0.48315990 -0.29391070 0.07323560
11.50300000 -0.00629310 0.63236770 -0.52639140 0.13415260
3.30180000 0.00206060 0.06849420 0.58642490 -0.18319290
1.33140000 -0.00092690 -0.01187120 0.67263470 -0.35713080
0.19316000 0.00022730 0.00266520 0.02761230 0.62460130
1 0 0 1 1
0.07089500 1.00000000
1 1 1 10 3
3248.60000000 0.00152600 -0.00058030 0.00009500
769.97000000 0.01274860 -0.00486470 0.00078320
248.20000000 0.06337420 -0.02483940 0.00408550
93.36400000 0.20657750 -0.08417590 0.01359870
38.25100000 0.40929630 -0.18008850 0.03026950
16.42200000 0.39191830 -0.15855550 0.02417900
6.79180000 0.10294410 0.23553760 -0.04237770
2.83360000 -0.00072030 0.58205870 -0.12656610
1.10620000 0.00209500 0.33666190 -0.04994440
0.22250000 -0.00032900 0.01719120 0.44941990
1 1 1 1 1
0.06177200 1.00000000
1 2 2 5 1
65.33700000 0.02738250
18.49700000 0.15108050
6.31500000 0.37492170
2.16350000 0.47507990
0.66675000 0.29827500
1 2 2 1 1
0.18840000 1.00000000
1 0 0 1 1
0.02434800 1.00000000
1 1 1 1 1
0.01516400 1.00000000
1 2 2 1 1
0.05370000 1.00000000
# GERMANIUM (14s,11p,6d) -> [5s,4p,2d]
# GERMANIUM Diffuse (1s,1p,1d)
GE aug-cc-pVDZ
9
1 0 0 13 4
521800.00000000 0.00020450 -0.00006380 0.00002460 -0.00000630
78214.00000000 0.00158680 -0.00049160 0.00019000 -0.00004860
17803.00000000 0.00824800 -0.00260020 0.00099930 -0.00025530
5041.90000000 0.03366490 -0.01060800 0.00412000 -0.00105600
1644.50000000 0.11012490 -0.03716020 0.01435570 -0.00366740
593.43000000 0.27356070 -0.10057900 0.04003750 -0.01030530
231.36000000 0.42106700 -0.21439770 0.08657940 -0.02222000
94.76200000 0.27667910 -0.17826170 0.08158610 -0.02152750
29.27400000 0.02921800 0.47774040 -0.29347700 0.08067520
12.45000000 -0.00659030 0.63559830 -0.53679830 0.15249580
3.64630000 0.00224300 0.07221740 0.56379850 -0.19805280
1.50250000 -0.00103820 -0.01272650 0.69471820 -0.40739540
0.24503000 0.00026950 0.00296080 0.03157300 0.64772880
1 0 0 1 1
0.09159400 1.00000000
1 1 1 10 3
3568.10000000 0.00145910 -0.00056300 0.00011150
845.72000000 0.01221760 -0.00473540 0.00092120
272.74000000 0.06104900 -0.02426430 0.00482730
102.68000000 0.20080390 -0.08309000 0.01622720
42.14800000 0.40389420 -0.18002470 0.03663540
18.14900000 0.39700270 -0.16632950 0.03078670
7.59340000 0.11054810 0.21937170 -0.04806430
3.19640000 0.00007680 0.58202390 -0.15598040
1.27430000 0.00212630 0.34777200 -0.06323700
0.28258000 -0.00037440 0.01924550 0.50408190
1 1 1 1 1
0.08409000 1.00000000
1 2 2 5 1
74.76200000 0.02576840
21.30200000 0.14544210
7.34360000 0.37137210
2.56510000 0.48000020
0.81970000 0.28968000
1 2 2 1 1
0.24700000 1.00000000
1 0 0 1 1
0.03396100 1.00000000
1 1 1 1 1
0.02394500 1.00000000
1 2 2 1 1
0.07710000 1.00000000
# ARSENIC (14s,11p,6d) -> [5s,4p,2d]
# ARSENIC Diffuse (1s,1p,1d)
AS aug-cc-pVDZ
9
1 0 0 13 4
559583.79000000 0.00020240 -0.00006340 0.00002460 -0.00000680
83879.33000000 0.00157090 -0.00048830 0.00019070 -0.00005250
19092.66800000 0.00816620 -0.00258210 0.00100310 -0.00027560
5407.39250000 0.03333990 -0.01054020 0.00413530 -0.00113890
1763.75590000 0.10917260 -0.03693250 0.01442590 -0.00396460
636.45672000 0.27188530 -0.10023550 0.04029620 -0.01114230
248.08843000 0.42085090 -0.21429480 0.08756700 -0.02419910
101.57851000 0.27922570 -0.18105260 0.08351780 -0.02363390
31.47551300 0.03003010 0.47254100 -0.29329350 0.08663170
13.43728200 -0.00688040 0.63861940 -0.54705200 0.16858390
4.00869000 0.00242400 0.07581070 0.54387380 -0.20914250
1.68492900 -0.00114910 -0.01352780 0.71435910 -0.45009180
0.30001900 0.00030950 0.00319700 0.03534430 0.66039780
1 0 0 1 1
0.11358700 1.00000000
1 1 1 10 3
3886.35640000 0.00140970 -0.00055190 0.00012360
921.20201000 0.01182770 -0.00465500 0.00102400
297.19319000 0.05932800 -0.02391760 0.00538050
111.97508000 0.19651150 -0.08256270 0.01824430
46.03462100 0.39978910 -0.18067910 0.04159790
19.87419400 0.40046530 -0.17248480 0.03629980
8.38608800 0.11641960 0.20867000 -0.05235690
3.55872800 0.00069180 0.58236220 -0.17916670
1.44728200 0.00216330 0.35374650 -0.07404770
0.34777900 -0.00041500 0.02064390 0.53580940
1 1 1 1 1
0.10769900 1.00000000
1 2 2 5 1
84.42423400 0.02452880
24.18158900 0.14113400
8.40177700 0.36875790
2.98050200 0.48406260
0.97900300 0.28244340
1 2 2 1 1
0.30980000 1.00000000
1 0 0 1 1
0.04115200 1.00000000
1 1 1 1 1
0.03126800 1.00000000
1 2 2 1 1
0.10780000 1.00000000
# SELENIUM (14s,11p,6d) -> [5s,4p,2d]
# SELENIUM Diffuse (1s,1p,1d)
SE aug-cc-pVDZ
9
1 0 0 13 4
598990.00000000 0.00020040 -0.00006290 0.00002470 -0.00000720
89783.00000000 0.00155540 -0.00048500 0.00019130 -0.00005590
20435.00000000 0.00808720 -0.00256440 0.00100680 -0.00029380
5786.90000000 0.03303440 -0.01047610 0.00415140 -0.00121360
1887.30000000 0.10829240 -0.03672230 0.01449910 -0.00423400
680.97000000 0.27033610 -0.09992250 0.04056580 -0.01190350
265.39000000 0.42062360 -0.21419730 0.08853640 -0.02602060
108.63000000 0.28159220 -0.18365930 0.08542120 -0.02561480
33.76000000 0.03081100 0.46754540 -0.29325810 0.09194270
14.46500000 -0.00716170 0.64147400 -0.55707270 0.18387000
4.38900000 0.00260220 0.07925690 0.52614360 -0.21884610
1.87830000 -0.00125830 -0.01426970 0.73203710 -0.48965240
0.35859000 0.00034650 0.00337920 0.03882460 0.67758180
1 0 0 1 1
0.13649000 1.00000000
1 1 1 10 3
4135.60000000 0.00141270 -0.00056100 0.00013660
980.34000000 0.01185880 -0.00473400 0.00113080
316.35000000 0.05951530 -0.02435040 0.00595810
119.25000000 0.19722010 -0.08410710 0.02018660
49.06800000 0.40074390 -0.18413840 0.04619390
21.21200000 0.39947400 -0.17350040 0.03940500
8.94620000 0.11533640 0.21672630 -0.05928460
3.82360000 0.00022190 0.58500990 -0.20146630
1.58830000 0.00228380 0.34168160 -0.06878210
0.40969000 -0.00047560 0.01991250 0.55959440
1 1 1 1 1
0.12459000 1.00000000
1 2 2 5 1
94.47200000 0.02349820
27.18000000 0.13751830
9.50680000 0.36648240
3.41680000 0.48747170
1.14790000 0.27657690
1 2 2 1 1
0.36820000 1.00000000
1 0 0 1 1
0.04874700 1.00000000
1 1 1 1 1
0.03549200 1.00000000
1 2 2 1 1
0.12830000 1.00000000
# BROMINE (14s,11p,6d) -> [5s,4p,2d]
# BROMINE Diffuse (1s,1p,1d)
BR aug-cc-pVDZ
9
1 0 0 13 4
640100.00000000 0.00019840 -0.00006250 0.00002480 -0.00000760
95938.00000000 0.00154000 -0.00048160 0.00019190 -0.00005880
21833.00000000 0.00800960 -0.00254660 0.00101000 -0.00030920
6181.90000000 0.03273410 -0.01041120 0.00416590 -0.00127660
2015.70000000 0.10744800 -0.03651790 0.01456830 -0.00446340
727.10000000 0.26889460 -0.09962950 0.04083450 -0.01255750
283.28000000 0.42044110 -0.21413100 0.08948590 -0.02761450
115.91000000 0.28380410 -0.18609110 0.08727860 -0.02739450
36.12400000 0.03154550 0.46282610 -0.29336440 0.09640940
15.53200000 -0.00742680 0.64411410 -0.56671090 0.19768710
4.78570000 0.00277280 0.08255020 0.51056580 -0.22666930
2.08170000 -0.00136350 -0.01496940 0.74772140 -0.52411650
0.42028000 0.00038120 0.00352880 0.04215120 0.68898650
1 0 0 1 1
0.16069000 1.00000000
1 1 1 10 3
4340.80000000 0.00144480 -0.00058190 0.00015180
1028.90000000 0.01212880 -0.00490650 0.00125630
332.02000000 0.06080770 -0.02525140 0.00662240
125.16000000 0.20093580 -0.08694450 0.02238160
51.51100000 0.40474190 -0.18934220 0.05097170
22.28100000 0.39571510 -0.17108820 0.04140090
9.34170000 0.11022130 0.23687550 -0.07039700
4.01320000 -0.00090900 0.58984000 -0.22325400
1.70020000 0.00248320 0.31719440 -0.05641790
0.47194000 -0.00057440 0.01798330 0.58080790
1 1 1 1 1
0.14421000 1.00000000
1 2 2 5 1
104.83000000 0.02265830
30.27200000 0.13458950
10.64900000 0.36471810
3.86960000 0.49041960
1.32390000 0.27138850
1 2 2 1 1
0.40980000 1.00000000
1 0 0 1 1
0.05694600 1.00000000
1 1 1 1 1
0.04104900 1.00000000
1 2 2 1 1
0.17190000 1.00000000
# KRYPTON (14s,11p,6d) -> [5s,4p,2d]
# KRYPTON Diffuse (1s,1p,1d)
KR aug-cc-pVDZ
9
1 0 0 13 4
681358.82000000 0.00019690 -0.00006220 0.00002490 -0.00000790
102126.48000000 0.00152860 -0.00047940 0.00019280 -0.00006140
23243.71000000 0.00795000 -0.00253410 0.00101490 -0.00032300
6582.00730000 0.03249380 -0.01036360 0.00418570 -0.00133300
2146.42860000 0.10672400 -0.03635160 0.01464590 -0.00466720
774.33782000 0.26757010 -0.09937370 0.04110700 -0.01313520
301.67020000 0.42018510 -0.21406100 0.09039550 -0.02903420
123.41184000 0.28580150 -0.18831920 0.08906230 -0.02901730
38.56755100 0.03224610 0.45838160 -0.29357180 0.10026640
16.63737900 -0.00768280 0.64656640 -0.57596980 0.21038180
5.19879500 0.00293930 0.08565790 0.49685780 -0.23324710
2.29481400 -0.00146620 -0.01561230 0.76168950 -0.55464970
0.48521100 0.00041440 0.00364900 0.04532670 0.69695220
1 0 0 1 1
0.18627000 1.00000000
1 1 1 10 3
4474.26990000 0.00151950 -0.00062080 0.00017010
1060.57900000 0.01274240 -0.00522120 0.00140640
342.20812000 0.06364650 -0.02684630 0.00739630
128.99842000 0.20856350 -0.09158230 0.02482540
53.08722200 0.41224230 -0.19681640 0.05571550
22.95942500 0.38781030 -0.16347500 0.04121320
9.50730000 0.10038200 0.27382040 -0.08760570
4.08305500 -0.00250780 0.59815920 -0.24405860
1.75044600 0.00271390 0.27504530 -0.02950070
0.52919000 -0.00069770 0.01277060 0.60122950
1 1 1 1 1
0.16436900 1.00000000
1 2 2 5 1
115.52532000 0.02195570
33.46524600 0.13216200
11.83045900 0.36334840
4.33977100 0.49295820
1.50752400 0.26675600
1 2 2 1 1
0.50300000 1.00000000
1 0 0 1 1
0.06514500 1.00000000
1 1 1 1 1
0.04660600 1.00000000
1 2 2 1 1
0.21550000 1.00000000
# BASIS="aug-cc-pVTZ"
#Elements References
#-------- ----------
# H : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
# He : D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 100, 2975 (1994).
#Li - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
#Na - Mg: D.E. Woon and T.H. Dunning, Jr. (to be published)
#Al - Ar: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993).
#Ca : J. Koput and K.A. Peterson, J. Phys. Chem. A, 106, 9595 (2002).
#Elements References
#-------- ---------
# H : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
# He : D.E. Woon and T.H. Dunning, Jr., J. Chem. Phys. 100, 2975 (1994).
# B - F: R.A. Kendall, T.H. Dunning, Jr. and R.J. Harrison, J. Chem. Phys. 96,
# 6769 (1992).
#Al - Cl: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993).
#
# HYDROGEN (5s,2p,1d) -> [3s,2p,1d]
# HYDROGEN Diffuse (1s,1p,1d)
H aug-cc-pVTZ
9
1 0 0 3 1
33.87000000 0.00606800
5.09500000 0.04530800
1.15900000 0.20282200
1 0 0 1 1
0.32580000 1.00000000
1 0 0 1 1
0.10270000 1.00000000
1 1 1 1 1
1.40700000 1.00000000
1 1 1 1 1
0.38800000 1.00000000
1 2 2 1 1
1.05700000 1.00000000
1 0 0 1 1
0.02526000 1.00000000
1 1 1 1 1
0.10200000 1.00000000
1 2 2 1 1
0.24700000 1.00000000
# HELIUM (6s,2p,1d) -> [3s,2p,1d]
# HELIUM Diffuse (1s,1p,1d)
HE aug-cc-pVTZ
9
1 0 0 4 1
234.00000000 0.00258700
35.16000000 0.01953300
7.98900000 0.09099800
2.21200000 0.27205000
1 0 0 1 1
0.66690000 1.00000000
1 0 0 1 1
0.20890000 1.00000000
1 1 1 1 1
3.04400000 1.00000000
1 1 1 1 1
0.75800000 1.00000000
1 2 2 1 1
1.96500000 1.00000000
1 0 0 1 1
0.05138000 1.00000000
1 1 1 1 1
0.19930000 1.00000000
1 2 2 1 1
0.45920000 1.00000000
# BORON (10s,5p,2d,1f) -> [4s,3p,2d,1f]
# BORON Diffuse (1s,1p,1d,1f)
B aug-cc-pVTZ
13
1 0 0 8 2
5473.00000000 0.00055500 -0.00011200
820.90000000 0.00429100 -0.00086800
186.80000000 0.02194900 -0.00448400
52.83000000 0.08444100 -0.01768300
17.08000000 0.23855700 -0.05363900
5.99900000 0.43507200 -0.11900500
2.20800000 0.34195500 -0.16582400
0.24150000 -0.00954500 0.59598100
1 0 0 1 1
0.58790000 1.00000000
1 0 0 1 1
0.08610000 1.00000000
1 1 1 3 1
12.05000000 0.01311800
2.61300000 0.07989600
0.74750000 0.27727500
1 1 1 1 1
0.23850000 1.00000000
1 1 1 1 1
0.07698000 1.00000000
1 2 2 1 1
0.66100000 1.00000000
1 2 2 1 1
0.19900000 1.00000000
1 3 3 1 1
0.49000000 1.00000000
1 0 0 1 1
0.02914000 1.00000000
1 1 1 1 1
0.02096000 1.00000000
1 2 2 1 1
0.06040000 1.00000000
1 3 3 1 1
0.16300000 1.00000000
# CARBON (10s,5p,2d,1f) -> [4s,3p,2d,1f]
# CARBON Diffuse (1s,1p,1d,1f)
C aug-cc-pVTZ
13
1 0 0 8 2
8236.00000000 0.00053100 -0.00011300
1235.00000000 0.00410800 -0.00087800
280.80000000 0.02108700 -0.00454000
79.27000000 0.08185300 -0.01813300
25.59000000 0.23481700 -0.05576000
8.99700000 0.43440100 -0.12689500
3.31900000 0.34612900 -0.17035200
0.36430000 -0.00898300 0.59868400
1 0 0 1 1
0.90590000 1.00000000
1 0 0 1 1
0.12850000 1.00000000
1 1 1 3 1
18.71000000 0.01403100
4.13300000 0.08686600
1.20000000 0.29021600
1 1 1 1 1
0.38270000 1.00000000
1 1 1 1 1
0.12090000 1.00000000
1 2 2 1 1
1.09700000 1.00000000
1 2 2 1 1
0.31800000 1.00000000
1 3 3 1 1
0.76100000 1.00000000
1 0 0 1 1
0.04402000 1.00000000
1 1 1 1 1
0.03569000 1.00000000
1 2 2 1 1
0.10000000 1.00000000
1 3 3 1 1
0.26800000 1.00000000
# NITROGEN (10s,5p,2d,1f) -> [4s,3p,2d,1f]
# NITROGEN Diffuse (1s,1p,1d,1f)
N aug-cc-pVTZ
13
1 0 0 8 2
11420.00000000 0.00052300 -0.00011500
1712.00000000 0.00404500 -0.00089500
389.30000000 0.02077500 -0.00462400
110.00000000 0.08072700 -0.01852800
35.57000000 0.23307400 -0.05733900
12.54000000 0.43350100 -0.13207600
4.64400000 0.34747200 -0.17251000
0.51180000 -0.00850800 0.59994400
1 0 0 1 1
1.29300000 1.00000000
1 0 0 1 1
0.17870000 1.00000000
1 1 1 3 1
26.63000000 0.01467000
5.94800000 0.09176400
1.74200000 0.29868300
1 1 1 1 1
0.55500000 1.00000000
1 1 1 1 1
0.17250000 1.00000000
1 2 2 1 1
1.65400000 1.00000000
1 2 2 1 1
0.46900000 1.00000000
1 3 3 1 1
1.09300000 1.00000000
1 0 0 1 1
0.05760000 1.00000000
1 1 1 1 1
0.04910000 1.00000000
1 2 2 1 1
0.15100000 1.00000000
1 3 3 1 1
0.36400000 1.00000000
# OXYGEN (10s,5p,2d,1f) -> [4s,3p,2d,1f]
# OXYGEN Diffuse (1s,1p,1d,1f)
O aug-cc-pVTZ
13
1 0 0 8 2
15330.00000000 0.00050800 -0.00011500
2299.00000000 0.00392900 -0.00089500
522.40000000 0.02024300 -0.00463600
147.30000000 0.07918100 -0.01872400
47.55000000 0.23068700 -0.05846300
16.76000000 0.43311800 -0.13646300
6.20700000 0.35026000 -0.17574000
0.68820000 -0.00815400 0.60341800
1 0 0 1 1
1.75200000 1.00000000
1 0 0 1 1
0.23840000 1.00000000
1 1 1 3 1
34.46000000 0.01592800
7.74900000 0.09974000
2.28000000 0.31049200
1 1 1 1 1
0.71560000 1.00000000
1 1 1 1 1
0.21400000 1.00000000
1 2 2 1 1
2.31400000 1.00000000
1 2 2 1 1
0.64500000 1.00000000
1 3 3 1 1
1.42800000 1.00000000
1 0 0 1 1
0.07376000 1.00000000
1 1 1 1 1
0.05974000 1.00000000
1 2 2 1 1
0.21400000 1.00000000
1 3 3 1 1
0.50000000 1.00000000
# FLUORINE (10s,5p,2d,1f) -> [4s,3p,2d,1f]
# FLUORINE Diffuse (1s,1p,1d,1f)
F aug-cc-pVTZ
13
1 0 0 8 2
19500.00000000 0.00050700 -0.00011700
2923.00000000 0.00392300 -0.00091200
664.50000000 0.02020000 -0.00471700
187.50000000 0.07901000 -0.01908600
60.62000000 0.23043900 -0.05965500
21.42000000 0.43287200 -0.14001000
7.95000000 0.34996400 -0.17678200
0.88150000 -0.00789200 0.60504300
1 0 0 1 1
2.25700000 1.00000000
1 0 0 1 1
0.30410000 1.00000000
1 1 1 3 1
43.88000000 0.01666500
9.92600000 0.10447200
2.93000000 0.31726000
1 1 1 1 1
0.91320000 1.00000000
1 1 1 1 1
0.26720000 1.00000000
1 2 2 1 1
3.10700000 1.00000000
1 2 2 1 1
0.85500000 1.00000000
1 3 3 1 1
1.91700000 1.00000000
1 0 0 1 1
0.09158000 1.00000000
1 1 1 1 1
0.07361000 1.00000000
1 2 2 1 1
0.29200000 1.00000000
1 3 3 1 1
0.72400000 1.00000000
# NEON (10s,5p,2d,1f) -> [4s,3p,2d,1f]
# NEON Diffuse (1s,1p,1d,1f)
NE aug-cc-pVTZ
13
1 0 0 8 2
24350.00000000 0.00050200 -0.00011800
3650.00000000 0.00388100 -0.00091500
829.60000000 0.01999700 -0.00473700
234.00000000 0.07841800 -0.01923300
75.61000000 0.22967600 -0.06036900
26.73000000 0.43272200 -0.14250800
9.92700000 0.35064200 -0.17771000
1.10200000 -0.00764500 0.60583600
1 0 0 1 1
2.83600000 1.00000000
1 0 0 1 1
0.37820000 1.00000000
1 1 1 3 1
54.70000000 0.01715100
12.43000000 0.10765600
3.67900000 0.32168100
1 1 1 1 1
1.14300000 1.00000000
1 1 1 1 1
0.33000000 1.00000000
1 2 2 1 1
4.01400000 1.00000000
1 2 2 1 1
1.09600000 1.00000000
1 3 3 1 1
2.54400000 1.00000000
1 0 0 1 1
0.11330000 1.00000000
1 1 1 1 1
0.09175000 1.00000000
1 2 2 1 1
0.38600000 1.00000000
1 3 3 1 1
1.08400000 1.00000000
# ALUMINUM (15s,9p,2d,1f) -> [5s,4p,2d,1f]
# ALUMINUM Diffuse (1s,1p,1d,1f)
AL aug-cc-pVTZ
13
1 0 0 13 3
205500.00000000 0.00006788 -0.00001764 0.00000407
30780.00000000 0.00052715 -0.00013720 0.00003166
7006.00000000 0.00276203 -0.00071891 0.00016612
1985.00000000 0.01147280 -0.00301146 0.00069499
649.10000000 0.03981880 -0.01060140 0.00245511
235.00000000 0.11504000 -0.03213450 0.00744598
91.62000000 0.26088700 -0.08031560 0.01882530
37.67000000 0.39638600 -0.15679400 0.03727720
15.91000000 0.28459700 -0.16837600 0.04194960
5.85000000 0.04445830 0.12687900 -0.03543750
2.54200000 -0.00489838 0.56149400 -0.17513200
1.05700000 0.00261253 0.43661300 -0.27620300
0.14550000 0.00072207 -0.01145630 0.65280900
1 0 0 1 1
0.29310000 1.00000000
1 0 0 1 1
0.05650000 1.00000000
1 1 1 7 2
444.40000000 0.00162786 -0.00028634
105.10000000 0.01306870 -0.00242308
33.47000000 0.06123410 -0.01086580
12.33000000 0.18787000 -0.03643070
4.86900000 0.36045200 -0.06410740
1.96100000 0.40845400 -0.09722390
0.18880000 0.00976514 0.50344800
1 1 1 1 1
0.78340000 1.00000000
1 1 1 1 1
0.05557000 1.00000000
1 2 2 1 1
0.10900000 1.00000000
1 2 2 1 1
0.33300000 1.00000000
1 3 3 1 1
0.24400000 1.00000000
1 0 0 1 1
0.02210000 1.00000000
1 1 1 1 1
0.01460000 1.00000000
1 2 2 1 1
0.03560000 1.00000000
1 3 3 1 1
0.08580000 1.00000000
# SILICON (15s,9p,2d,1f) -> [5s,4p,2d,1f]
# SILICON Diffuse (1s,1p,1d,1f)
SI aug-cc-pVTZ
13
1 0 0 13 3
254900.00000000 0.00006251 -0.00001664 0.00000426
38190.00000000 0.00048555 -0.00012931 0.00003311
8690.00000000 0.00254516 -0.00067883 0.00017402
2462.00000000 0.01058660 -0.00284117 0.00072757
804.80000000 0.03687870 -0.01005510 0.00258333
291.30000000 0.10747900 -0.03057740 0.00786354
113.60000000 0.24793600 -0.07772560 0.02021550
46.75000000 0.39092700 -0.15423600 0.04073200
19.82000000 0.30202600 -0.18036800 0.04993580
7.70800000 0.05592360 0.07982180 -0.02493960
3.34000000 -0.00402406 0.54744100 -0.19035000
1.40200000 0.00258030 0.48011900 -0.31835000
0.20700000 0.00060793 -0.01069960 0.68118000
1 0 0 1 1
0.43870000 1.00000000
1 0 0 1 1
0.07944000 1.00000000
1 1 1 7 2
481.50000000 0.00192045 -0.00040522
113.90000000 0.01535520 -0.00335896
36.23000000 0.07139910 -0.01528600
13.34000000 0.21305200 -0.04892180
5.25200000 0.39035400 -0.08550080
2.12000000 0.39372100 -0.11213700
0.25280000 0.00395630 0.55191900
1 1 1 1 1
0.85610000 1.00000000
1 1 1 1 1
0.07889000 1.00000000
1 2 2 1 1
0.15900000 1.00000000
1 2 2 1 1
0.48100000 1.00000000
1 3 3 1 1
0.33600000 1.00000000
1 0 0 1 1
0.03300000 1.00000000
1 1 1 1 1
0.02370000 1.00000000
1 2 2 1 1
0.05560000 1.00000000
1 3 3 1 1
0.12500000 1.00000000
# PHOSPHORUS (15s,9p,2d,1f) -> [5s,4p,2d,1f]
# PHOSPHORUS Diffuse (1s,1p,1d,1f)
P aug-cc-pVTZ
13
1 0 0 13 3
312400.00000000 0.00005770 -0.00001567 0.00000431
46800.00000000 0.00044830 -0.00012172 0.00003342
10650.00000000 0.00234939 -0.00063967 0.00017589
3018.00000000 0.00978265 -0.00267426 0.00073434
986.80000000 0.03414670 -0.00949831 0.00261775
357.40000000 0.10020400 -0.02893490 0.00797852
139.60000000 0.23437200 -0.07451210 0.02079400
57.63000000 0.38243400 -0.14993800 0.04244460
24.60000000 0.31808800 -0.18946700 0.05634360
10.12000000 0.07077880 0.03632700 -0.01273580
4.28300000 -0.00181799 0.52881600 -0.19649500
1.80500000 0.00216180 0.51911500 -0.35355500
0.27820000 0.00043230 -0.00925695 0.70091200
1 0 0 1 1
0.61580000 1.00000000
1 0 0 1 1
0.10550000 1.00000000
1 1 1 7 2
504.90000000 0.00233728 -0.00055524
119.40000000 0.01854100 -0.00445913
37.96000000 0.08496930 -0.02063500
13.95000000 0.24461500 -0.06176940
5.45700000 0.42276600 -0.10892400
2.17700000 0.36843900 -0.10559900
0.28770000 -0.00379005 0.57698100
1 1 1 1 1
0.80100000 1.00000000
1 1 1 1 1
0.09714000 1.00000000
1 2 2 1 1
0.21600000 1.00000000
1 2 2 1 1
0.65200000 1.00000000
1 3 3 1 1
0.45200000 1.00000000
1 0 0 1 1
0.04090000 1.00000000
1 1 1 1 1
0.03070000 1.00000000
1 2 2 1 1
0.07750000 1.00000000
1 3 3 1 1
0.16500000 1.00000000
# SULFUR (15s,9p,2d,1f) -> [5s,4p,2d,1f]
# SULFUR Diffuse (1s,1p,1d,1f)
S aug-cc-pVTZ
13
1 0 0 13 3
374100.00000000 0.00005421 -0.00001498 0.00000435
56050.00000000 0.00042086 -0.00011620 0.00003371
12760.00000000 0.00220698 -0.00061158 0.00017767
3615.00000000 0.00919258 -0.00255370 0.00074112
1183.00000000 0.03211230 -0.00908708 0.00264591
428.80000000 0.09466830 -0.02770450 0.00807487
167.80000000 0.22363000 -0.07200200 0.02122760
69.47000000 0.37439300 -0.14643900 0.04383230
29.84000000 0.32910800 -0.19515000 0.06127160
12.72000000 0.08470380 0.00819193 -0.00361510
5.24400000 0.00044085 0.51660100 -0.20451000
2.21900000 0.00164827 0.54217800 -0.38187100
0.34900000 0.00030131 -0.00918072 0.71414700
1 0 0 1 1
0.77670000 1.00000000
1 0 0 1 1
0.13220000 1.00000000
1 1 1 7 2
574.40000000 0.00242264 -0.00062010
135.80000000 0.01927960 -0.00493882
43.19000000 0.08854010 -0.02326470
15.87000000 0.25465400 -0.06851950
6.20800000 0.43398400 -0.12389600
2.48300000 0.35495300 -0.09694990
0.32290000 -0.00502977 0.56939400
1 1 1 1 1
0.86880000 1.00000000
1 1 1 1 1
0.10980000 1.00000000
1 2 2 1 1
0.26900000 1.00000000
1 2 2 1 1
0.81900000 1.00000000
1 3 3 1 1
0.55700000 1.00000000
1 0 0 1 1
0.04970000 1.00000000
1 1 1 1 1
0.03510000 1.00000000
1 2 2 1 1
0.10100000 1.00000000
1 3 3 1 1
0.21800000 1.00000000
# CHLORINE (15s,9p,2d,1f) -> [5s,4p,2d,1f]
# CHLORINE Diffuse (1s,1p,1d,1f)
CL aug-cc-pVTZ
13
1 0 0 13 3
456100.00000000 0.00004930 -0.00001383 0.00000419
68330.00000000 0.00038303 -0.00010728 0.00003244
15550.00000000 0.00200854 -0.00056508 0.00017111
4405.00000000 0.00838558 -0.00236135 0.00071418
1439.00000000 0.02947030 -0.00845886 0.00256705
520.40000000 0.08783250 -0.02596380 0.00788552
203.10000000 0.21147300 -0.06863620 0.02108670
83.96000000 0.36536400 -0.14187400 0.04422640
36.20000000 0.34088400 -0.19931900 0.06516700
15.83000000 0.10213300 -0.01956620 0.00603012
6.33400000 0.00311675 0.49974100 -0.20649500
2.69400000 0.00105751 0.56373600 -0.40587100
0.43130000 0.00015614 -0.00835091 0.72566100
1 0 0 1 1
0.97680000 1.00000000
1 0 0 1 1
0.16250000 1.00000000
1 1 1 7 2
663.30000000 0.00240448 -0.00065215
156.80000000 0.01921480 -0.00519445
49.98000000 0.08850970 -0.02469380
18.42000000 0.25602000 -0.07281670
7.24000000 0.43692700 -0.13403000
2.92200000 0.35033400 -0.09477420
0.38180000 -0.00458423 0.56466700
1 1 1 1 1
1.02200000 1.00000000
1 1 1 1 1
0.13010000 1.00000000
1 2 2 1 1
1.04600000 1.00000000
1 2 2 1 1
0.34400000 1.00000000
1 3 3 1 1
0.70600000 1.00000000
1 0 0 1 1
0.05910000 1.00000000
1 1 1 1 1
0.04190000 1.00000000
1 2 2 1 1
0.13500000 1.00000000
1 3 3 1 1
0.31200000 1.00000000
# ARGON (15s,9p,2d,1f) -> [5s,4p,2d,1f]
# ARGON Diffuse (1s,1p,1d,1f)
AR aug-cc-pVTZ
13
1 0 0 13 3
545000.00000000 0.00004558 -0.00001296 0.00000405
81640.00000000 0.00035411 -0.00010043 0.00003137
18580.00000000 0.00185797 -0.00052958 0.00016565
5261.00000000 0.00776851 -0.00221396 0.00069166
1717.00000000 0.02742320 -0.00796845 0.00249790
619.90000000 0.08238360 -0.02458030 0.00771074
241.60000000 0.20123000 -0.06577980 0.02087140
99.79000000 0.35678100 -0.13794200 0.04439650
43.15000000 0.34956300 -0.20163000 0.06802240
19.14000000 0.11826600 -0.04128340 0.01413500
7.48800000 0.00560190 0.48468000 -0.20748900
3.20500000 0.00048347 0.57922400 -0.42504500
0.52040000 0.00002920 -0.00727553 0.73362700
1 0 0 1 1
1.19600000 1.00000000
1 0 0 1 1
0.19540000 1.00000000
1 1 1 7 2
761.80000000 0.00236976 -0.00066721
180.20000000 0.01901990 -0.00532717
57.50000000 0.08808070 -0.02554940
21.24000000 0.25637700 -0.07571970
8.38800000 0.43871100 -0.14113300
3.41600000 0.34756900 -0.09327680
0.45230000 -0.00523882 0.56245000
1 1 1 1 1
1.20600000 1.00000000
1 1 1 1 1
0.15450000 1.00000000
1 2 2 1 1
0.41000000 1.00000000
1 2 2 1 1
1.25400000 1.00000000
1 3 3 1 1
0.89000000 1.00000000
1 0 0 1 1
0.06850000 1.00000000
1 1 1 1 1
0.04870000 1.00000000
1 2 2 1 1
0.16900000 1.00000000
1 3 3 1 1
0.40600000 1.00000000
# GALLIUM (20s,13p,9d,1f) -> [6s,5p,3d,1f]
# GALLIUM Diffuse (1s,1p,1d,1f)
GA aug-cc-pVTZ
14
1 0 0 18 4
6558157.30000000 0.00000800 -0.00000250 0.00000000 0.00000000
982025.34000000 0.00006220 -0.00001930 0.00000740 0.00000170
223467.69000000 0.00032700 -0.00010140 0.00003870 0.00000900
63288.29100000 0.00137940 -0.00042810 0.00016330 0.00003800
20642.94000000 0.00499930 -0.00155820 0.00059440 0.00013820
7450.52240000 0.01606050 -0.00504690 0.00192920 0.00044890
2905.07440000 0.04601240 -0.01480560 0.00566890 0.00131880
1204.21000000 0.11522240 -0.03894820 0.01502820 0.00350160
524.30454000 0.23739210 -0.08968320 0.03502220 0.00816730
237.46563000 0.35319890 -0.16640760 0.06711350 0.01573380
110.57866000 0.29155000 -0.20040100 0.08501560 0.02002840
51.37462400 0.08121290 0.01149430 -0.00472120 -0.00101360
24.44084600 0.00076550 0.49581340 -0.30167370 -0.07501620
11.76859100 0.00161240 0.52955500 -0.48254890 -0.12579800
5.34211900 -0.00075300 0.11101850 0.08916950 0.03008570
2.49503600 0.00031340 -0.00070000 0.72878300 0.24881690
1.09877300 -0.00013060 0.00222830 0.42885420 0.28437060
0.26018000 0.00005130 -0.00050140 0.02072490 -0.31105940
1 0 0 1 1
0.12707900 1.00000000
1 0 0 1 1
0.05440800 1.00000000
1 1 1 11 3
8050.16740000 0.00031690 -0.00012030 0.00002000
1907.53610000 0.00276480 -0.00104920 0.00016890
618.62746000 0.01512040 -0.00581020 0.00096680
235.32417000 0.05995830 -0.02343450 0.00377970
98.89964600 0.17331200 -0.07082700 0.01190820
44.24821500 0.34108200 -0.14655110 0.02356930
20.61742900 0.38969670 -0.17696600 0.03142330
9.78051600 0.18398170 0.03638210 -0.01361880
4.44123800 0.02188960 0.42328480 -0.07340030
1.96404500 0.00116080 0.49525860 -0.12647850
0.83357800 0.00027350 0.17974280 0.01585790
1 1 1 1 1
0.19344500 1.00000000
1 1 1 1 1
0.05611700 1.00000000
1 2 2 7 1
244.14741000 0.00202700
73.06759500 0.01650880
27.59208100 0.07038230
11.54651800 0.19114300
5.04862800 0.32540920
2.17846500 0.36781990
0.90025300 0.27446850
1 2 2 1 1
0.33732700 1.00000000
1 2 2 1 1
0.11690000 1.00000000
1 3 3 1 1
0.28810000 1.00000000
1 0 0 1 1
0.01439800 1.00000000
1 1 1 1 1
0.01930000 1.00000000
1 2 2 1 1
0.03870000 1.00000000
1 3 3 1 1
0.09800000 1.00000000
# GERMANIUM (20s,13p,9d,1f) -> [6s,5p,3d,1f]
# GERMANIUM Diffuse (1s,1p,1d,1f)
GE aug-cc-pVTZ
14
1 0 0 18 4
7447966.80000000 0.00000740 -0.00000230 0.00000000 0.00000000
1115318.20000000 0.00005740 -0.00001790 0.00000690 -0.00000180
253842.65000000 0.00030190 -0.00009400 0.00003620 -0.00000930
71915.28500000 0.00127330 -0.00039640 0.00015280 -0.00003920
23470.18100000 0.00461230 -0.00144250 0.00055630 -0.00014260
8477.49180000 0.01482140 -0.00466750 0.00180180 -0.00046210
3308.39080000 0.04255360 -0.01371530 0.00530850 -0.00136140
1372.60540000 0.10730550 -0.03617970 0.01408770 -0.00361750
598.22007000 0.22451780 -0.08416790 0.03320130 -0.00853590
271.38602000 0.34531310 -0.15887670 0.06446210 -0.01665060
126.97795000 0.30452610 -0.20338070 0.08695400 -0.02259110
60.22206500 0.09906700 -0.02514100 0.01187450 -0.00321470
28.01858200 0.00413170 0.45751520 -0.27245340 0.07449980
13.51752200 0.00103470 0.55719390 -0.50014520 0.14403330
6.30940600 -0.00048560 0.13970550 0.01085540 -0.00808150
2.90453400 0.00018050 0.00226450 0.72164690 -0.27041630
1.28755600 -0.00009120 0.00209270 0.48052130 -0.34016070
0.16773200 -0.00002660 0.00032810 -0.01022970 0.61906570
1 0 0 1 1
0.33655200 1.00000000
1 0 0 1 1
0.07106900 1.00000000
1 1 1 11 3
6979.59820000 0.00045690 -0.00017560 0.00003480
1654.16480000 0.00395620 -0.00153050 0.00030140
536.02865000 0.02131430 -0.00831450 0.00164870
203.53713000 0.08187150 -0.03287180 0.00649820
85.23753000 0.22237320 -0.09316610 0.01863830
37.84196200 0.39056590 -0.17555420 0.03506130
17.40651200 0.35604150 -0.14679120 0.02958920
7.88149200 0.10703120 0.18629340 -0.04724580
3.53321300 0.00369410 0.52648620 -0.12498470
1.52147300 0.00192190 0.39708590 -0.12108010
0.19909300 0.00019170 -0.00334780 0.57547300
1 1 1 1 1
0.56270400 1.00000000
1 1 1 1 1
0.06703100 1.00000000
1 2 2 7 1
282.23911000 0.00182750
84.54995700 0.01515450
32.07365600 0.06604600
13.49749500 0.18394700
5.95855000 0.32278720
2.61078800 0.37294590
1.10398700 0.27517300
1 2 2 1 1
0.42404900 1.00000000
1 2 2 1 1
0.15200000 1.00000000
1 3 3 1 1
0.34580000 1.00000000
1 0 0 1 1
0.02737000 1.00000000
1 1 1 1 1
0.02136800 1.00000000
1 2 2 1 1
0.05280000 1.00000000
1 3 3 1 1
0.13230000 1.00000000
# ARSENIC (20s,13p,9d,1f) -> [6s,5p,3d,1f]
# ARSENIC Diffuse (1s,1p,1d,1f)
AS aug-cc-pVTZ
14
1 0 0 18 4
8482339.60000000 0.00000680 -0.00000210 0.00000000 0.00000000
1270150.90000000 0.00005280 -0.00001650 0.00000640 -0.00000180
289056.96000000 0.00027740 -0.00008660 0.00003370 -0.00000930
81879.84900000 0.00117020 -0.00036530 0.00014230 -0.00003920
26716.56400000 0.00424210 -0.00133090 0.00051880 -0.00014290
9647.58420000 0.01365570 -0.00430930 0.00168020 -0.00046290
3764.11950000 0.03933990 -0.01269730 0.00496770 -0.00136870
1561.56560000 0.09992920 -0.03361600 0.01321150 -0.00364400
680.81467000 0.21215550 -0.07894700 0.03145660 -0.00868840
309.24119000 0.33638660 -0.15144580 0.06184460 -0.01715560
145.25736000 0.31551250 -0.20420140 0.08795660 -0.02455140
69.73904800 0.11813120 -0.05573670 0.02575480 -0.00735240
31.77032500 0.00800760 0.41876070 -0.24554590 0.07200870
15.39175700 0.00032930 0.57587620 -0.50905720 0.15762540
7.34152600 -0.00015230 0.16968420 -0.05557490 0.01420740
3.32371600 0.00002470 0.00606620 0.70837960 -0.28515930
1.48586700 -0.00003660 0.00176050 0.52310270 -0.38853470
0.21150000 -0.00000940 0.00023160 -0.01111760 0.64953370
1 0 0 1 1
0.42108600 1.00000000
1 0 0 1 1
0.08897400 1.00000000
1 1 1 11 3
7423.86140000 0.00045990 -0.00017940 0.00003990
1759.51660000 0.00398230 -0.00156410 0.00034880
570.22916000 0.02146380 -0.00849990 0.00189530
216.57997000 0.08246170 -0.03363270 0.00753250
90.73425200 0.22389020 -0.09532280 0.02143150
40.30879100 0.39207040 -0.17936260 0.04078070
18.55550200 0.35422380 -0.14666820 0.03252490
8.39654300 0.10486410 0.19660160 -0.05488320
3.76736700 0.00336640 0.53720880 -0.15119220
1.62970100 0.00184950 0.38573610 -0.12490110
0.22250300 0.00022970 -0.00540060 0.58552930
1 1 1 1 1
0.56826300 1.00000000
1 1 1 1 1
0.08040500 1.00000000
1 2 2 7 1
321.01961000 0.00168400
96.24930500 0.01415860
36.64496300 0.06282590
15.49396500 0.17849930
6.89113800 0.32094520
3.05483100 0.37735150
1.31424100 0.27502310
1 2 2 1 1
0.51343000 1.00000000
1 2 2 1 1
0.18770000 1.00000000
1 3 3 1 1
0.41580000 1.00000000
1 0 0 1 1
0.03340700 1.00000000
1 1 1 1 1
0.02679900 1.00000000
1 2 2 1 1
0.07000000 1.00000000
1 3 3 1 1
0.16900000 1.00000000
# SELENIUM (20s,13p,9d,1f) -> [6s,5p,3d,1f]
# SELENIUM Diffuse (1s,1p,1d,1f)
SE aug-cc-pVTZ
14
1 0 0 18 4
9563600.00000000 0.00000630 -0.00000200 0.00000000 0.00000000
1432100.00000000 0.00004890 -0.00001530 0.00000600 -0.00000180
325910.00000000 0.00025740 -0.00008060 0.00003170 -0.00000930
92312.00000000 0.00108610 -0.00034000 0.00013370 -0.00003910
30116.00000000 0.00393990 -0.00123970 0.00048830 -0.00014280
10872.00000000 0.01270410 -0.00401770 0.00158210 -0.00046270
4240.10000000 0.03671560 -0.01186720 0.00469190 -0.00137220
1758.40000000 0.09386720 -0.03153400 0.01250980 -0.00366280
766.59000000 0.20176770 -0.07464390 0.03003810 -0.00880610
348.43000000 0.32805400 -0.14521790 0.05972710 -0.01758670
164.03000000 0.32383340 -0.20384410 0.08846960 -0.02620740
79.14200000 0.13523370 -0.07887110 0.03639200 -0.01099640
35.52400000 0.01170750 0.38458250 -0.22353290 0.06956970
17.30500000 -0.00034360 0.58652700 -0.51224620 0.16839470
8.37840000 0.00016650 0.19735910 -0.10842240 0.03461600
3.74050000 -0.00011880 0.01001020 0.69363720 -0.29787020
1.68900000 0.00002040 0.00131600 0.55587110 -0.43225690
0.25520000 0.00000830 0.00011090 -0.01138320 0.67572170
1 0 0 1 1
0.50927000 1.00000000
1 0 0 1 1
0.10651000 1.00000000
1 1 1 11 3
8004.30000000 0.00045050 -0.00017830 0.00004300
1896.90000000 0.00390490 -0.00155540 0.00037700
614.71000000 0.02109010 -0.00847270 0.00204650
233.50000000 0.08129200 -0.03362450 0.00818990
97.85600000 0.22178410 -0.09582670 0.02333560
43.51400000 0.39072700 -0.18139070 0.04498130
20.06300000 0.35597140 -0.15031520 0.03574750
9.11270000 0.10732720 0.19482630 -0.05868660
4.10630000 0.00369850 0.54155540 -0.17095730
1.79490000 0.00180320 0.38372990 -0.12935830
0.24615000 0.00022080 -0.00501320 0.57780690
1 1 1 1 1
0.62432000 1.00000000
1 1 1 1 1
0.08891700 1.00000000
1 2 2 7 1
361.85000000 0.00156550
108.55000000 0.01332620
41.43300000 0.06015270
17.57900000 0.17402930
7.86270000 0.31956900
3.51800000 0.38120290
1.53480000 0.27460860
1 2 2 1 1
0.60813000 1.00000000
1 2 2 1 1
0.22200000 1.00000000
1 3 3 1 1
0.46200000 1.00000000
1 0 0 1 1
0.03920100 1.00000000
1 1 1 1 1
0.03025100 1.00000000
1 2 2 1 1
0.08370000 1.00000000
1 3 3 1 1
0.18800000 1.00000000
# BROMINE (20s,13p,9d,1f) -> [6s,5p,3d,1f]
# BROMINE Diffuse (1s,1p,1d,1f)
BR aug-cc-pVTZ
14
1 0 0 18 4
10639000.00000000 0.00000590 -0.00000190 0.00000000 0.00000000
1593400.00000000 0.00004610 -0.00001450 0.00000570 -0.00000180
362610.00000000 0.00024220 -0.00007610 0.00003030 -0.00000930
102700.00000000 0.00102260 -0.00032100 0.00012750 -0.00003910
33501.00000000 0.00371130 -0.00117090 0.00046590 -0.00014280
12093.00000000 0.01197850 -0.00379680 0.00150960 -0.00046280
4715.90000000 0.03469270 -0.01123070 0.00448520 -0.00137500
1955.60000000 0.08912390 -0.02992770 0.01198350 -0.00367840
852.61000000 0.19345570 -0.07127060 0.02895710 -0.00889810
387.67000000 0.32090190 -0.14031360 0.05815660 -0.01795290
182.68000000 0.32992330 -0.20307630 0.08881330 -0.02757320
88.24500000 0.14941210 -0.09609850 0.04452440 -0.01409530
39.26300000 0.01499380 0.35580860 -0.20603870 0.06725610
19.23400000 -0.00091650 0.59217920 -0.51270170 0.17669280
9.40570000 0.00043800 0.22159770 -0.15093490 0.05288610
4.16010000 -0.00023980 0.01376480 0.67892030 -0.30759550
1.89950000 0.00007360 0.00083950 0.58176970 -0.47006580
0.30114000 0.00002390 -0.00000850 -0.01118250 0.69803410
1 0 0 1 1
0.60472000 1.00000000
1 0 0 1 1
0.12515000 1.00000000
1 1 1 11 3
8676.50000000 0.00043570 -0.00017480 0.00004510
2055.90000000 0.00378150 -0.00152630 0.00039640
666.23000000 0.02047820 -0.00833990 0.00215550
253.10000000 0.07928340 -0.03322030 0.00867200
106.12000000 0.21784730 -0.09541800 0.02486800
47.24200000 0.38785850 -0.18240260 0.04854720
21.82500000 0.35943500 -0.15583080 0.03961560
9.96840000 0.11219950 0.18678990 -0.06057490
4.51710000 0.00438740 0.54277330 -0.18716990
1.99820000 0.00178090 0.38733090 -0.13777570
0.28145000 0.00021220 -0.00437840 0.57608960
1 1 1 1 1
0.70988000 1.00000000
1 1 1 1 1
0.10204000 1.00000000
1 2 2 7 1
403.83000000 0.00147320
121.17000000 0.01267250
46.34500000 0.05804510
19.72100000 0.17051030
8.86240000 0.31859580
3.99620000 0.38450230
1.76360000 0.27377370
1 2 2 1 1
0.70619000 1.00000000
1 2 2 1 1
0.26390000 1.00000000
1 3 3 1 1
0.55150000 1.00000000
1 0 0 1 1
0.04559300 1.00000000
1 1 1 1 1
0.03514200 1.00000000
1 2 2 1 1
0.10470000 1.00000000
1 3 3 1 1
0.25800000 1.00000000
# KRYPTON (20s,13p,9d,1f) -> [6s,5p,3d,1f]
# KRYPTON Diffuse (1s,1p,1d,1f)
KR aug-cc-pVTZ
14
1 0 0 18 4
11718113.00000000 0.00000560 -0.00000180 0.00000000 0.00000000
1754604.40000000 0.00004380 -0.00001380 0.00000550 -0.00000180
399281.32000000 0.00023050 -0.00007260 0.00002920 -0.00000930
113084.57000000 0.00097330 -0.00030630 0.00012280 -0.00003910
36885.92500000 0.00353370 -0.00111770 0.00044910 -0.00014300
13312.20900000 0.01141670 -0.00362700 0.00145570 -0.00046390
5189.98830000 0.03313250 -0.01074320 0.00433190 -0.00138010
2151.65970000 0.08544640 -0.02869920 0.01159650 -0.00370010
938.03251000 0.18691240 -0.06866790 0.02815850 -0.00899210
426.55732000 0.31497610 -0.13651550 0.05703390 -0.01830210
201.06660000 0.33433340 -0.20224580 0.08913560 -0.02875590
97.09760500 0.16088100 -0.10905690 0.05084210 -0.01673240
42.99872400 0.01784350 0.33187680 -0.19210300 0.06524100
21.17707500 -0.00137930 0.59482500 -0.51210400 0.18344220
10.42675200 0.00065720 0.24248250 -0.18570070 0.06921830
4.58500800 -0.00033880 0.01722410 0.66541190 -0.31560340
2.11760300 0.00012110 0.00036850 0.60239250 -0.50315010
0.34922500 0.00003660 -0.00011530 -0.01064530 0.71715710
1 0 0 1 1
0.70705700 1.00000000
1 0 0 1 1
0.14482100 1.00000000
1 1 1 11 3
9366.30900000 0.00042310 -0.00017200 0.00004660
2219.55430000 0.00367430 -0.00150250 0.00041000
719.45288000 0.01993120 -0.00822690 0.00223280
273.46446000 0.07742220 -0.03285660 0.00901440
114.75225000 0.21403860 -0.09501350 0.02601150
51.15556900 0.38485560 -0.18331060 0.05133400
23.68267600 0.36263400 -0.16121610 0.04309290
10.87548400 0.11708180 0.17876440 -0.06150400
4.95513100 0.00512100 0.54378850 -0.20034240
2.21726700 0.00175390 0.39133870 -0.14573640
0.32215400 0.00021990 -0.00478000 0.57645810
1 1 1 1 1
0.80641000 1.00000000
1 1 1 1 1
0.11761900 1.00000000
1 2 2 7 1
446.16133000 0.00140440
133.96477000 0.01217150
51.34590700 0.05639190
21.91690600 0.16764300
9.89372500 0.31773680
4.49252700 0.38726470
2.00229300 0.27280060
1 2 2 1 1
0.80840900 1.00000000
1 2 2 1 1
0.30060000 1.00000000
1 3 3 1 1
0.66220000 1.00000000
1 0 0 1 1
0.05198500 1.00000000
1 1 1 1 1
0.04003300 1.00000000
1 2 2 1 1
0.12570000 1.00000000
1 3 3 1 1
0.32800000 1.00000000
# BASIS="aug-cc-pVQZ"
#Elements References
#-------- ----------
# H : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
# He : D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 100, 2975 (1994).
#Li - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
#Na - Mg: D.E. Woon and T.H. Dunning, Jr. (to be published)
#Al - Ar: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993).
#Ca : J. Koput and K.A. Peterson, J. Phys. Chem. A, 106, 9595 (2002).
#Elements References
#-------- ---------
# H : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
# He : D.E. Woon and T.H. Dunning, Jr., J. Chem. Phys. 100, 2975 (1994).
# B - F: R.A. Kendall, T.H. Dunning, Jr. and R.J. Harrison, J. Chem. Phys. 96,
# 6769 (1992).
#Al - Cl: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993).
#
# HYDROGEN (6s,3p,2d,1f) -> [4s,3p,2d,1f]
# HYDROGEN Diffuse (1s,1p,1d,1f)
H aug-cc-pVQZ
14
1 0 0 3 1
82.64000000 0.00200600
12.41000000 0.01534300
2.82400000 0.07557900
1 0 0 1 1
0.79770000 1.00000000
1 0 0 1 1
0.25810000 1.00000000
1 0 0 1 1
0.08989000 1.00000000
1 1 1 1 1
2.29200000 1.00000000
1 1 1 1 1
0.83800000 1.00000000
1 1 1 1 1
0.29200000 1.00000000
1 2 2 1 1
2.06200000 1.00000000
1 2 2 1 1
0.66200000 1.00000000
1 3 3 1 1
1.39700000 1.00000000
1 0 0 1 1
0.02363000 1.00000000
1 1 1 1 1
0.08480000 1.00000000
1 2 2 1 1
0.19000000 1.00000000
1 3 3 1 1
0.36000000 1.00000000
# HELIUM (7s,3p,2d,1f) -> [4s,3p,2d,1f]
# HELIUM Diffuse (1s,1p,1d,1f)
HE aug-cc-pVQZ
14
1 0 0 4 1
528.50000000 0.00094000
79.31000000 0.00721400
18.05000000 0.03597500
5.08500000 0.12778200
1 0 0 1 1
1.60900000 1.00000000
1 0 0 1 1
0.53630000 1.00000000
1 0 0 1 1
0.18330000 1.00000000
1 1 1 1 1
5.99400000 1.00000000
1 1 1 1 1
1.74500000 1.00000000
1 1 1 1 1
0.56000000 1.00000000
1 2 2 1 1
4.29900000 1.00000000
1 2 2 1 1
1.22300000 1.00000000
1 3 3 1 1
2.68000000 1.00000000
1 0 0 1 1
0.04819000 1.00000000
1 1 1 1 1
0.16260000 1.00000000
1 2 2 1 1
0.35100000 1.00000000
1 3 3 1 1
0.69060000 1.00000000
# BORON (12s,6p,3d,2f,1g) -> [5s,4p,3d,2f,1g]
# BORON Diffuse (1s,1p,1d,1f,1g)
B aug-cc-pVQZ
19
1 0 0 9 2
23870.00000000 0.00008800 -0.00001800
3575.00000000 0.00068700 -0.00013900
812.80000000 0.00360000 -0.00072500
229.70000000 0.01494900 -0.00306300
74.69000000 0.05143500 -0.01058100
26.81000000 0.14330200 -0.03136500
10.32000000 0.30093500 -0.07101200
4.17800000 0.40352600 -0.13210300
1.72700000 0.22534000 -0.12307200
1 0 0 1 1
0.47040000 1.00000000
1 0 0 1 1
0.18960000 1.00000000
1 0 0 1 1
0.07394000 1.00000000
1 1 1 3 1
22.26000000 0.00509500
5.05800000 0.03320600
1.48700000 0.13231400
1 1 1 1 1
0.50710000 1.00000000
1 1 1 1 1
0.18120000 1.00000000
1 1 1 1 1
0.06463000 1.00000000
1 2 2 1 1
1.11000000 1.00000000
1 2 2 1 1
0.40200000 1.00000000
1 2 2 1 1
0.14500000 1.00000000
1 3 3 1 1
0.88200000 1.00000000
1 3 3 1 1
0.31100000 1.00000000
1 4 4 1 1
0.67300000 1.00000000
1 0 0 1 1
0.02721000 1.00000000
1 1 1 1 1
0.01878000 1.00000000
1 2 2 1 1
0.04660000 1.00000000
1 3 3 1 1
0.11300000 1.00000000
1 4 4 1 1
0.27300000 1.00000000
# CARBON (12s,6p,3d,2f,1g) -> [5s,4p,3d,2f,1g]
# CARBON Diffuse (1s,1p,1d,1f,1g)
C aug-cc-pVQZ
19
1 0 0 9 2
33980.00000000 0.00009100 -0.00001900
5089.00000000 0.00070400 -0.00015100
1157.00000000 0.00369300 -0.00078500
326.60000000 0.01536000 -0.00332400
106.10000000 0.05292900 -0.01151200
38.11000000 0.14704300 -0.03416000
14.75000000 0.30563100 -0.07717300
6.03500000 0.39934500 -0.14149300
2.53000000 0.21705100 -0.11801900
1 0 0 1 1
0.73550000 1.00000000
1 0 0 1 1
0.29050000 1.00000000
1 0 0 1 1
0.11110000 1.00000000
1 1 1 3 1
34.51000000 0.00537800
7.91500000 0.03613200
2.36800000 0.14249300
1 1 1 1 1
0.81320000 1.00000000
1 1 1 1 1
0.28900000 1.00000000
1 1 1 1 1
0.10070000 1.00000000
1 2 2 1 1
1.84800000 1.00000000
1 2 2 1 1
0.64900000 1.00000000
1 2 2 1 1
0.22800000 1.00000000
1 3 3 1 1
1.41900000 1.00000000
1 3 3 1 1
0.48500000 1.00000000
1 4 4 1 1
1.01100000 1.00000000
1 0 0 1 1
0.04145000 1.00000000
1 1 1 1 1
0.03218000 1.00000000
1 2 2 1 1
0.07660000 1.00000000
1 3 3 1 1
0.18700000 1.00000000
1 4 4 1 1
0.42400000 1.00000000
# NITROGEN (12s,6p,3d,2f,1g) -> [5s,4p,3d,2f,1g]
# NITROGEN Diffuse (1s,1p,1d,1f,1g)
N aug-cc-pVQZ
19
1 0 0 9 2
45840.00000000 0.00009200 -0.00002000
6868.00000000 0.00071700 -0.00015900
1563.00000000 0.00374900 -0.00082400
442.40000000 0.01553200 -0.00347800
144.30000000 0.05314600 -0.01196600
52.18000000 0.14678700 -0.03538800
20.34000000 0.30466300 -0.08007700
8.38100000 0.39768400 -0.14672200
3.52900000 0.21764100 -0.11636000
1 0 0 1 1
1.05400000 1.00000000
1 0 0 1 1
0.41180000 1.00000000
1 0 0 1 1
0.15520000 1.00000000
1 1 1 3 1
49.33000000 0.00553300
11.37000000 0.03796200
3.43500000 0.14902800
1 1 1 1 1
1.18200000 1.00000000
1 1 1 1 1
0.41730000 1.00000000
1 1 1 1 1
0.14280000 1.00000000
1 2 2 1 1
2.83700000 1.00000000
1 2 2 1 1
0.96800000 1.00000000
1 2 2 1 1
0.33500000 1.00000000
1 3 3 1 1
2.02700000 1.00000000
1 3 3 1 1
0.68500000 1.00000000
1 4 4 1 1
1.42700000 1.00000000
1 0 0 1 1
0.05464000 1.00000000
1 1 1 1 1
0.04402000 1.00000000
1 2 2 1 1
0.11100000 1.00000000
1 3 3 1 1
0.24500000 1.00000000
1 4 4 1 1
0.55900000 1.00000000
# OXYGEN (12s,6p,3d,2f,1g) -> [5s,4p,3d,2f,1g]
# OXYGEN Diffuse (1s,1p,1d,1f,1g)
O aug-cc-pVQZ
19
1 0 0 9 2
61420.00000000 0.00009000 -0.00002000
9199.00000000 0.00069800 -0.00015900
2091.00000000 0.00366400 -0.00082900
590.90000000 0.01521800 -0.00350800
192.30000000 0.05242300 -0.01215600
69.32000000 0.14592100 -0.03626100
26.97000000 0.30525800 -0.08299200
11.10000000 0.39850800 -0.15209000
4.68200000 0.21698000 -0.11533100
1 0 0 1 1
1.42800000 1.00000000
1 0 0 1 1
0.55470000 1.00000000
1 0 0 1 1
0.20670000 1.00000000
1 1 1 3 1
63.42000000 0.00604400
14.66000000 0.04179900
4.45900000 0.16114300
1 1 1 1 1
1.53100000 1.00000000
1 1 1 1 1
0.53020000 1.00000000
1 1 1 1 1
0.17500000 1.00000000
1 2 2 1 1
3.77500000 1.00000000
1 2 2 1 1
1.30000000 1.00000000
1 2 2 1 1
0.44400000 1.00000000
1 3 3 1 1
2.66600000 1.00000000
1 3 3 1 1
0.85900000 1.00000000
1 4 4 1 1
1.84600000 1.00000000
1 0 0 1 1
0.06959000 1.00000000
1 1 1 1 1
0.05348000 1.00000000
1 2 2 1 1
0.15400000 1.00000000
1 3 3 1 1
0.32400000 1.00000000
1 4 4 1 1
0.71400000 1.00000000
# FLUORINE (12s,6p,3d,2f,1g) -> [5s,4p,3d,2f,1g]
# FLUORINE Diffuse (1s,1p,1d,1f,1g)
F aug-cc-pVQZ
19
1 0 0 9 2
74530.00000000 0.00009500 -0.00002200
11170.00000000 0.00073800 -0.00017200
2543.00000000 0.00385800 -0.00089100
721.00000000 0.01592600 -0.00374800
235.90000000 0.05428900 -0.01286200
85.60000000 0.14951300 -0.03806100
33.55000000 0.30825200 -0.08623900
13.93000000 0.39485300 -0.15586500
5.91500000 0.21103100 -0.11091400
1 0 0 1 1
1.84300000 1.00000000
1 0 0 1 1
0.71240000 1.00000000
1 0 0 1 1
0.26370000 1.00000000
1 1 1 3 1
80.39000000 0.00634700
18.63000000 0.04420400
5.69400000 0.16851400
1 1 1 1 1
1.95300000 1.00000000
1 1 1 1 1
0.67020000 1.00000000
1 1 1 1 1
0.21660000 1.00000000
1 2 2 1 1
5.01400000 1.00000000
1 2 2 1 1
1.72500000 1.00000000
1 2 2 1 1
0.58600000 1.00000000
1 3 3 1 1
3.56200000 1.00000000
1 3 3 1 1
1.14800000 1.00000000
1 4 4 1 1
2.37600000 1.00000000
1 0 0 1 1
0.08594000 1.00000000
1 1 1 1 1
0.06568000 1.00000000
1 2 2 1 1
0.20700000 1.00000000
1 3 3 1 1
0.46000000 1.00000000
1 4 4 1 1
0.92400000 1.00000000
# NEON (12s,6p,3d,2f,1g) -> [5s,4p,3d,2f,1g]
# NEON Diffuse (1s,1p,1d,1f,1g)
NE aug-cc-pVQZ
19
1 0 0 9 2
99920.00000000 0.00008600 -0.00002000
14960.00000000 0.00066900 -0.00015800
3399.00000000 0.00351800 -0.00082400
958.90000000 0.01466700 -0.00350000
311.20000000 0.05096200 -0.01223300
111.70000000 0.14374400 -0.03701700
43.32000000 0.30456200 -0.08611300
17.80000000 0.40010500 -0.15838100
7.50300000 0.21864400 -0.11428800
1 0 0 1 1
2.33700000 1.00000000
1 0 0 1 1
0.90010000 1.00000000
1 0 0 1 1
0.33010000 1.00000000
1 1 1 3 1
99.68000000 0.00656600
23.15000000 0.04597900
7.10800000 0.17341900
1 1 1 1 1
2.44100000 1.00000000
1 1 1 1 1
0.83390000 1.00000000
1 1 1 1 1
0.26620000 1.00000000
1 2 2 1 1
6.47100000 1.00000000
1 2 2 1 1
2.21300000 1.00000000
1 2 2 1 1
0.74700000 1.00000000
1 3 3 1 1
4.65700000 1.00000000
1 3 3 1 1
1.52400000 1.00000000
1 4 4 1 1
2.98300000 1.00000000
1 0 0 1 1
0.10540000 1.00000000
1 1 1 1 1
0.08178000 1.00000000
1 2 2 1 1
0.27300000 1.00000000
1 3 3 1 1
0.68900000 1.00000000
1 4 4 1 1
1.22400000 1.00000000
# ALUMINUM (16s,11p,3d,2f,1g) -> [6s,5p,3d,2f,1g]
# ALUMINUM Diffuse (1s,1p,1d,1f,1g)
AL aug-cc-pVQZ
19
1 0 0 13 3
419600.00000000 0.00002782 -0.00000724 0.00000167
62830.00000000 0.00021633 -0.00005617 0.00001296
14290.00000000 0.00113754 -0.00029653 0.00006851
4038.00000000 0.00479635 -0.00124913 0.00028827
1312.00000000 0.01723890 -0.00455101 0.00105276
470.50000000 0.05380660 -0.01443930 0.00333878
181.80000000 0.14132600 -0.04034640 0.00939217
74.46000000 0.28926800 -0.09226180 0.02160470
31.90000000 0.38482500 -0.16451000 0.03958730
13.96000000 0.23285200 -0.14129600 0.03491800
5.18000000 0.02933300 0.19536500 -0.05284150
2.26500000 -0.00300574 0.57247500 -0.19187800
0.96640000 0.00166673 0.37404100 -0.25411500
1 0 0 1 1
0.24470000 1.00000000
1 0 0 1 1
0.11840000 1.00000000
1 0 0 1 1
0.05021000 1.00000000
1 1 1 8 2
891.30000000 0.00049175 -0.00008887
211.30000000 0.00415843 -0.00074582
68.28000000 0.02125380 -0.00387025
25.70000000 0.07640580 -0.01393500
10.63000000 0.19427700 -0.03668600
4.60200000 0.33442800 -0.06277970
2.01500000 0.37502600 -0.07896020
0.87060000 0.20404100 -0.02885890
1 1 1 1 1
0.29720000 1.00000000
1 1 1 1 1
0.11000000 1.00000000
1 1 1 1 1
0.03989000 1.00000000
1 2 2 1 1
0.08040000 1.00000000
1 2 2 1 1
0.19900000 1.00000000
1 2 2 1 1
0.49400000 1.00000000
1 3 3 1 1
0.15400000 1.00000000
1 3 3 1 1
0.40100000 1.00000000
1 4 4 1 1
0.35700000 1.00000000
1 0 0 1 1
0.01830000 1.00000000
1 1 1 1 1
0.01210000 1.00000000
1 2 2 1 1
0.02820000 1.00000000
1 3 3 1 1
0.05820000 1.00000000
1 4 4 1 1
0.15300000 1.00000000
# SILICON (16s,11p,3d,2f,1g) -> [6s,5p,3d,2f,1g]
# SILICON Diffuse (1s,1p,1d,1f,1g)
SI aug-cc-pVQZ
19
1 0 0 13 3
513000.00000000 0.00002609 -0.00000695 0.00000178
76820.00000000 0.00020291 -0.00005396 0.00001381
17470.00000000 0.00106715 -0.00028472 0.00007300
4935.00000000 0.00450597 -0.00120203 0.00030767
1602.00000000 0.01623590 -0.00438397 0.00112563
574.10000000 0.05089130 -0.01397760 0.00358435
221.50000000 0.13515500 -0.03935160 0.01017280
90.54000000 0.28129200 -0.09142830 0.02375200
38.74000000 0.38533600 -0.16560900 0.04434830
16.95000000 0.24565100 -0.15250500 0.04190410
6.45200000 0.03431450 0.16852400 -0.05025040
2.87400000 -0.00334884 0.56928400 -0.21657800
1.25000000 0.00187625 0.39805600 -0.28644800
1 0 0 1 1
0.35990000 1.00000000
1 0 0 1 1
0.16990000 1.00000000
1 0 0 1 1
0.07066000 1.00000000
1 1 1 8 2
1122.00000000 0.00044814 -0.00009649
266.00000000 0.00381639 -0.00081197
85.92000000 0.01981050 -0.00430087
32.33000000 0.07270170 -0.01575020
13.37000000 0.18983900 -0.04295410
5.80000000 0.33567200 -0.07525740
2.55900000 0.37936500 -0.09714460
1.12400000 0.20119300 -0.02275070
1 1 1 1 1
0.39880000 1.00000000
1 1 1 1 1
0.15330000 1.00000000
1 1 1 1 1
0.05728000 1.00000000
1 2 2 1 1
0.12000000 1.00000000
1 2 2 1 1
0.30200000 1.00000000
1 2 2 1 1
0.76000000 1.00000000
1 3 3 1 1
0.21200000 1.00000000
1 3 3 1 1
0.54100000 1.00000000
1 4 4 1 1
0.46100000 1.00000000
1 0 0 1 1
0.02750000 1.00000000
1 1 1 1 1
0.02000000 1.00000000
1 2 2 1 1
0.04350000 1.00000000
1 3 3 1 1
0.08460000 1.00000000
1 4 4 1 1
0.21200000 1.00000000
# PHOSPHORUS (16s,11p,3d,2f,1g) -> [6s,5p,3d,2f,1g]
# PHOSPHORUS Diffuse (1s,1p,1d,1f,1g)
P aug-cc-pVQZ
19
1 0 0 13 3
615200.00000000 0.00002475 -0.00000672 0.00000185
92120.00000000 0.00019247 -0.00005223 0.00001434
20950.00000000 0.00101202 -0.00027536 0.00007572
5920.00000000 0.00427261 -0.00116307 0.00031921
1922.00000000 0.01541610 -0.00424281 0.00116851
688.00000000 0.04859760 -0.01361140 0.00374267
265.00000000 0.13006000 -0.03851140 0.01068170
108.20000000 0.27451400 -0.09066430 0.02526570
46.22000000 0.38540200 -0.16658400 0.04792830
20.23000000 0.25593400 -0.16144700 0.04770960
7.85900000 0.03912370 0.14678100 -0.04665250
3.54700000 -0.00368010 0.56668200 -0.23496800
1.56400000 0.00208211 0.41643300 -0.31133700
1 0 0 1 1
0.48880000 1.00000000
1 0 0 1 1
0.22660000 1.00000000
1 0 0 1 1
0.09331000 1.00000000
1 1 1 8 2
1367.00000000 0.00042102 -0.00010083
324.00000000 0.00360985 -0.00085450
104.60000000 0.01892170 -0.00457116
39.37000000 0.07055600 -0.01703270
16.26000000 0.18815700 -0.04752040
7.05600000 0.33870900 -0.08527860
3.13000000 0.38194300 -0.10967600
1.39400000 0.19526100 -0.01611810
1 1 1 1 1
0.51790000 1.00000000
1 1 1 1 1
0.20320000 1.00000000
1 1 1 1 1
0.07698000 1.00000000
1 2 2 1 1
0.16500000 1.00000000
1 2 2 1 1
0.41300000 1.00000000
1 2 2 1 1
1.03600000 1.00000000
1 3 3 1 1
0.28000000 1.00000000
1 3 3 1 1
0.70300000 1.00000000
1 4 4 1 1
0.59700000 1.00000000
1 0 0 1 1
0.03540000 1.00000000
1 1 1 1 1
0.02720000 1.00000000
1 2 2 1 1
0.05940000 1.00000000
1 3 3 1 1
0.10900000 1.00000000
1 4 4 1 1
0.25000000 1.00000000
# SULFUR (16s,11p,3d,2f,1g) -> [6s,5p,3d,2f,1g]
# SULFUR Diffuse (1s,1p,1d,1f,1g)
S aug-cc-pVQZ
19
1 0 0 13 3
727800.00000000 0.00002360 -0.00000652 0.00000189
109000.00000000 0.00018348 -0.00005066 0.00001469
24800.00000000 0.00096428 -0.00026683 0.00007755
7014.00000000 0.00406537 -0.00112601 0.00032651
2278.00000000 0.01469730 -0.00411186 0.00119686
814.70000000 0.04650810 -0.01324540 0.00384799
313.40000000 0.12550800 -0.03770040 0.01105390
127.70000000 0.26843300 -0.08985540 0.02646450
54.48000000 0.38480900 -0.16709800 0.05087710
23.85000000 0.26537200 -0.16935400 0.05300300
9.42800000 0.04373260 0.12782400 -0.04255180
4.29000000 -0.00378807 0.56486200 -0.25085300
1.90900000 0.00218083 0.43176700 -0.33315200
1 0 0 1 1
0.62700000 1.00000000
1 0 0 1 1
0.28730000 1.00000000
1 0 0 1 1
0.11720000 1.00000000
1 1 1 8 2
1546.00000000 0.00044118 -0.00011311
366.40000000 0.00377571 -0.00095858
118.40000000 0.01983600 -0.00513471
44.53000000 0.07420630 -0.01926410
18.38000000 0.19732700 -0.05359800
7.96500000 0.35185100 -0.09603330
3.54100000 0.37868700 -0.11818300
1.59100000 0.17093100 0.00923194
1 1 1 1 1
0.62050000 1.00000000
1 1 1 1 1
0.24200000 1.00000000
1 1 1 1 1
0.09014000 1.00000000
1 2 2 1 1
0.20300000 1.00000000
1 2 2 1 1
0.50400000 1.00000000
1 2 2 1 1
1.25000000 1.00000000
1 3 3 1 1
0.33500000 1.00000000
1 3 3 1 1
0.86900000 1.00000000
1 4 4 1 1
0.68300000 1.00000000
1 0 0 1 1
0.04280000 1.00000000
1 1 1 1 1
0.03170000 1.00000000
1 2 2 1 1
0.07480000 1.00000000
1 3 3 1 1
0.14000000 1.00000000
1 4 4 1 1
0.29700000 1.00000000
# CHLORINE (16s,11p,3d,2f,1g) -> [6s,5p,3d,2f,1g]
# CHLORINE Diffuse (1s,1p,1d,1f,1g)
CL aug-cc-pVQZ
19
1 0 0 13 3
834900.00000000 0.00002317 -0.00000650 0.00000197
125000.00000000 0.00018015 -0.00005049 0.00001526
28430.00000000 0.00094778 -0.00026611 0.00008061
8033.00000000 0.00400139 -0.00112499 0.00033996
2608.00000000 0.01446290 -0.00410497 0.00124551
933.90000000 0.04565860 -0.01319870 0.00399612
360.00000000 0.12324800 -0.03753420 0.01147510
147.00000000 0.26436900 -0.08972330 0.02755040
62.88000000 0.38298900 -0.16767100 0.05329170
27.60000000 0.27093400 -0.17476300 0.05712460
11.08000000 0.04714040 0.11490900 -0.03952010
5.07500000 -0.00371766 0.56361800 -0.26434300
2.27800000 0.00219158 0.44160600 -0.34929100
1 0 0 1 1
0.77750000 1.00000000
1 0 0 1 1
0.35270000 1.00000000
1 0 0 1 1
0.14310000 1.00000000
1 1 1 8 2
1703.00000000 0.00047404 -0.00012827
403.60000000 0.00406412 -0.00109356
130.30000000 0.02133550 -0.00583429
49.05000000 0.07946110 -0.02192580
20.26000000 0.20892700 -0.06013850
8.78700000 0.36494500 -0.10692900
3.91900000 0.37172500 -0.12245400
1.76500000 0.14629200 0.03836190
1 1 1 1 1
0.72070000 1.00000000
1 1 1 1 1
0.28390000 1.00000000
1 1 1 1 1
0.10600000 1.00000000
1 2 2 1 1
0.25400000 1.00000000
1 2 2 1 1
0.62800000 1.00000000
1 2 2 1 1
1.55100000 1.00000000
1 3 3 1 1
0.42300000 1.00000000
1 3 3 1 1
1.08900000 1.00000000
1 4 4 1 1
0.82700000 1.00000000
1 0 0 1 1
0.05190000 1.00000000
1 1 1 1 1
0.03760000 1.00000000
1 2 2 1 1
0.09520000 1.00000000
1 3 3 1 1
0.21700000 1.00000000
1 4 4 1 1
0.37800000 1.00000000
# ARGON (16s,11p,3d,2f,1g) -> [6s,5p,3d,2f,1g]
# ARGON Diffuse (1s,1p,1d,1f,1g)
AR aug-cc-pVQZ
19
1 0 0 13 3
950600.00000000 0.00002275 -0.00000646 0.00000202
142300.00000000 0.00017695 -0.00005023 0.00001569
32360.00000000 0.00093128 -0.00026480 0.00008286
9145.00000000 0.00392860 -0.00111895 0.00034926
2970.00000000 0.01420640 -0.00408276 0.00127976
1064.00000000 0.04481140 -0.01312160 0.00410365
410.80000000 0.12100100 -0.03728550 0.01177890
168.00000000 0.26057900 -0.08947090 0.02838680
71.99000000 0.38136400 -0.16805400 0.05524060
31.67000000 0.27605800 -0.17959400 0.06074920
12.89000000 0.05051790 0.10295300 -0.03620120
5.92900000 -0.00359866 0.56263000 -0.27539800
2.67800000 0.00218798 0.45035500 -0.36284500
1 0 0 1 1
0.94160000 1.00000000
1 0 0 1 1
0.42390000 1.00000000
1 0 0 1 1
0.17140000 1.00000000
1 1 1 8 2
1890.00000000 0.00049575 -0.00013886
447.80000000 0.00425172 -0.00118870
144.60000000 0.02232770 -0.00632553
54.46000000 0.08308780 -0.02388130
22.51000000 0.21711000 -0.06492380
9.77400000 0.37450700 -0.11544400
4.36800000 0.36644500 -0.12365100
1.95900000 0.12924500 0.06490550
1 1 1 1 1
0.82600000 1.00000000
1 1 1 1 1
0.32970000 1.00000000
1 1 1 1 1
0.12420000 1.00000000
1 2 2 1 1
0.31100000 1.00000000
1 2 2 1 1
0.76300000 1.00000000
1 2 2 1 1
1.87300000 1.00000000
1 3 3 1 1
0.54300000 1.00000000
1 3 3 1 1
1.32500000 1.00000000
1 4 4 1 1
1.00700000 1.00000000
1 0 0 1 1
0.06100000 1.00000000
1 1 1 1 1
0.04350000 1.00000000
1 2 2 1 1
0.11600000 1.00000000
1 3 3 1 1
0.29400000 1.00000000
1 4 4 1 1
0.45900000 1.00000000
# GALLIUM (21s,16p,12d,2f,1g) -> [7s,6p,4d,2f,1g]
# GALLIUM Diffuse (1s,1p,1d,1f,1g)
GA aug-cc-pVQZ
20
1 0 0 18 4
11274496.00000000 0.00000410 -0.00000130 0.00000000 0.00000000
1688053.40000000 0.00003160 -0.00000980 0.00000370 0.00000000
384140.83000000 0.00016620 -0.00005150 0.00001970 -0.00000460
108807.03000000 0.00070170 -0.00021760 0.00008300 -0.00001930
35497.69100000 0.00255080 -0.00079320 0.00030290 -0.00007050
12815.10400000 0.00826530 -0.00258210 0.00098500 -0.00022900
4998.10870000 0.02419500 -0.00766520 0.00293410 -0.00068350
2072.88480000 0.06365720 -0.02075670 0.00795720 -0.00185050
903.74582000 0.14576510 -0.05077580 0.01967610 -0.00459300
410.44307000 0.27033130 -0.10738020 0.04217830 -0.00983430
192.60636000 0.34915710 -0.18065200 0.07386450 -0.01738490
92.04967800 0.23744330 -0.17367010 0.07475310 -0.01757520
42.04781100 0.04808330 0.11082510 -0.05341080 0.01252540
21.06921700 -0.00229660 0.54183660 -0.35739190 0.09034000
10.44791500 0.00179040 0.44678990 -0.42507130 0.11047210
4.77765800 -0.00082760 0.07621050 0.20109920 -0.06121190
2.28256600 0.00035430 -0.00093710 0.71459660 -0.25617680
1.03530300 -0.00014110 0.00178060 0.36881490 -0.26037720
1 0 0 1 1
0.25767400 1.00000000
1 0 0 1 1
0.11917900 1.00000000
1 0 0 1 1
0.05129400 1.00000000
1 1 1 13 3
22059.77100000 0.00005470 -0.00002070 0.00000340
5222.31290000 0.00048650 -0.00018460 0.00003000
1696.06010000 0.00279900 -0.00106400 0.00017500
648.76573000 0.01223960 -0.00469460 0.00076420
275.10267000 0.04274760 -0.01664860 0.00274580
125.34634000 0.11871870 -0.04781140 0.00781400
60.05433400 0.24858280 -0.10453030 0.01742150
29.72376800 0.36016220 -0.16129650 0.02648520
15.03978100 0.29501710 -0.11431700 0.01939500
7.57227300 0.09847940 0.14590560 -0.03131290
3.73867600 0.00876710 0.42719890 -0.08016340
1.79678800 0.00139610 0.42404150 -0.10017290
0.82991000 0.00007700 0.15994400 -0.01058780
1 1 1 1 1
0.27287400 1.00000000
1 1 1 1 1
0.10154000 1.00000000
1 1 1 1 1
0.03765800 1.00000000
1 2 2 9 1
766.43696000 0.00017450
231.00425000 0.00165770
89.78123800 0.00928990
39.54668100 0.03489050
18.60758300 0.09634530
9.15128700 0.19557030
4.56500500 0.28359420
2.25306600 0.30825150
1.08672300 0.25196200
1 2 2 1 1
0.50330400 1.00000000
1 2 2 1 1
0.21228300 1.00000000
1 2 2 1 1
0.08280000 1.00000000
1 3 3 1 1
0.18100000 1.00000000
1 3 3 1 1
0.47100000 1.00000000
1 4 4 1 1
0.40320000 1.00000000
1 0 0 1 1
0.01847500 1.00000000
1 1 1 1 1
0.01140600 1.00000000
1 2 2 1 1
0.02790000 1.00000000
1 3 3 1 1
0.06550000 1.00000000
1 4 4 1 1
0.16800000 1.00000000
# GERMANIUM (21s,16p,12d,2f,1g) -> [7s,6p,4d,2f,1g]
# GERMANIUM Diffuse (1s,1p,1d,1f,1g)
GE aug-cc-pVQZ
20
1 0 0 18 4
12360507.00000000 0.00000390 -0.00000120 0.00000000 0.00000000
1850697.80000000 0.00003050 -0.00000950 0.00000370 0.00000000
421131.42000000 0.00016050 -0.00004990 0.00001920 -0.00000490
119278.26000000 0.00067760 -0.00021090 0.00008130 -0.00002080
38912.27700000 0.00246370 -0.00076860 0.00029650 -0.00007610
14048.68200000 0.00798350 -0.00250250 0.00096480 -0.00024720
5480.69920000 0.02337740 -0.00742590 0.00287150 -0.00073730
2274.20550000 0.06157420 -0.02012490 0.00779730 -0.00199810
992.24129000 0.14150760 -0.04929860 0.01929220 -0.00496400
450.99966000 0.26469420 -0.10486830 0.04162000 -0.01069300
211.82024000 0.34832570 -0.17832750 0.07353680 -0.01908430
101.41102000 0.24541960 -0.17895810 0.07783200 -0.02016430
46.91409000 0.05356460 0.08738420 -0.04235820 0.01083620
23.50895000 -0.00183800 0.52709200 -0.34475370 0.09621100
11.68131100 0.00180490 0.46795510 -0.44567130 0.12799790
5.43452600 -0.00084760 0.08922060 0.15115440 -0.05060650
2.60880800 0.00036680 -0.00034230 0.71742950 -0.28529170
1.19844200 -0.00015420 0.00191440 0.40356340 -0.30653590
1 0 0 1 1
0.32980800 1.00000000
1 0 0 1 1
0.15543300 1.00000000
1 0 0 1 1
0.06691300 1.00000000
1 1 1 13 3
24017.46600000 0.00005310 -0.00002040 0.00000400
5685.71750000 0.00047200 -0.00018180 0.00003570
1846.48590000 0.00271870 -0.00104910 0.00020800
706.24981000 0.01191450 -0.00463920 0.00091210
299.45610000 0.04176250 -0.01650900 0.00328230
136.43904000 0.11658940 -0.04766090 0.00941390
65.39015500 0.24583380 -0.10496780 0.02109170
32.39373500 0.35912610 -0.16337450 0.03250000
16.41561600 0.29779290 -0.11809980 0.02399720
8.28778700 0.10177080 0.14201780 -0.03711860
4.11263400 0.00940720 0.42743240 -0.09881300
1.99885400 0.00143500 0.42561670 -0.12356590
0.94429100 0.00003540 0.15820340 -0.01101330
1 1 1 1 1
0.34121100 1.00000000
1 1 1 1 1
0.13435000 1.00000000
1 1 1 1 1
0.05173500 1.00000000
1 2 2 9 1
864.67411000 0.00016450
261.03763000 0.00156540
101.77030000 0.00879540
45.11664100 0.03318520
21.43068600 0.09195370
10.65986100 0.18920170
5.39228700 0.28058920
2.70449700 0.31174740
1.32854400 0.25541970
1 2 2 1 1
0.62645200 1.00000000
1 2 2 1 1
0.26601300 1.00000000
1 2 2 1 1
0.10630000 1.00000000
1 3 3 1 1
0.54920000 1.00000000
1 3 3 1 1
0.21900000 1.00000000
1 4 4 1 1
0.46810000 1.00000000
1 0 0 1 1
0.02639000 1.00000000
1 1 1 1 1
0.01855000 1.00000000
1 2 2 1 1
0.03970000 1.00000000
1 3 3 1 1
0.08840000 1.00000000
1 4 4 1 1
0.21430000 1.00000000
# ARSENIC (21s,16p,12d,2f,1g) -> [7s,6p,4d,2f,1g]
# ARSENIC Diffuse (1s,1p,1d,1f,1g)
AS aug-cc-pVQZ
20
1 0 0 18 4
13600341.00000000 0.00000380 -0.00000120 0.00000000 0.00000000
2036507.30000000 0.00002920 -0.00000910 0.00000360 -0.00000100
463432.78000000 0.00015380 -0.00004800 0.00001870 -0.00000520
131259.94000000 0.00064960 -0.00020280 0.00007900 -0.00002170
42819.19200000 0.00236250 -0.00073920 0.00028810 -0.00007940
15457.01900000 0.00766090 -0.00240890 0.00093860 -0.00025830
6028.45830000 0.02246720 -0.00715380 0.00279460 -0.00077090
2500.55990000 0.05934250 -0.01943330 0.00760980 -0.00209460
1090.61490000 0.13710150 -0.04774710 0.01886990 -0.00521640
495.62154000 0.25894720 -0.10226390 0.04100630 -0.01131630
232.81669000 0.34728470 -0.17583260 0.07312750 -0.02039350
111.63118000 0.25342470 -0.18374940 0.08071940 -0.02246640
52.26995000 0.05962660 0.06482760 -0.03163000 0.00855900
26.14987800 -0.00118610 0.51092810 -0.33173760 0.09956920
13.01875700 0.00177910 0.48731430 -0.46382210 0.14345010
6.15543200 -0.00084550 0.10336360 0.10369900 -0.03719010
2.95912700 0.00036600 0.00063550 0.71829860 -0.30853680
1.37387400 -0.00016220 0.00197660 0.43533050 -0.34786490
1 0 0 1 1
0.40885000 1.00000000
1 0 0 1 1
0.19451100 1.00000000
1 0 0 1 1
0.08364100 1.00000000
1 1 1 13 3
25570.41800000 0.00005330 -0.00002080 0.00000460
6052.92370000 0.00047440 -0.00018550 0.00004120
1965.70020000 0.00273300 -0.00107040 0.00023930
751.77229000 0.01198710 -0.00473920 0.00105310
318.68140000 0.04207660 -0.01688850 0.00378630
145.14749000 0.11758910 -0.04884450 0.01091010
69.54116200 0.24787470 -0.10759890 0.02438530
34.45137600 0.36051480 -0.16693760 0.03764820
17.46061000 0.29559210 -0.11692140 0.02651370
8.80860900 0.09921630 0.15145050 -0.04454640
4.37864600 0.00878660 0.43717310 -0.11676810
2.14440500 0.00144620 0.41970780 -0.14094410
1.02935000 -0.00004470 0.14376360 -0.00121210
1 1 1 1 1
0.40463600 1.00000000
1 1 1 1 1
0.16562200 1.00000000
1 1 1 1 1
0.06561000 1.00000000
1 2 2 9 1
996.97960000 0.00014620
300.98518000 0.00140340
117.23473000 0.00801950
51.95690400 0.03100480
24.68944000 0.08784780
12.29517100 0.18522500
6.24465200 0.28082510
3.15546000 0.31631980
1.56804900 0.25711920
1 2 2 1 1
0.74864700 1.00000000
1 2 2 1 1
0.31912500 1.00000000
1 2 2 1 1
0.13000000 1.00000000
1 3 3 1 1
0.26400000 1.00000000
1 3 3 1 1
0.64400000 1.00000000
1 4 4 1 1
0.54650000 1.00000000
1 0 0 1 1
0.03249900 1.00000000
1 1 1 1 1
0.02369800 1.00000000
1 2 2 1 1
0.05310000 1.00000000
1 3 3 1 1
0.11320000 1.00000000
1 4 4 1 1
0.23900000 1.00000000
# SELENIUM (21s,16p,12d,2f,1g) -> [7s,6p,4d,2f,1g]
# SELENIUM Diffuse (1s,1p,1d,1f,1g)
SE aug-cc-pVQZ
20
1 0 0 18 4
15011000.00000000 0.00000360 -0.00000110 0.00000000 0.00000000
2247500.00000000 0.00002790 -0.00000870 0.00000340 -0.00000100
511450.00000000 0.00014660 -0.00004590 0.00001810 -0.00000530
144870.00000000 0.00061900 -0.00019390 0.00007630 -0.00002230
47261.00000000 0.00225140 -0.00070640 0.00027810 -0.00008140
17062.00000000 0.00730300 -0.00230300 0.00090680 -0.00026490
6654.50000000 0.02144420 -0.00684250 0.00269990 -0.00079060
2759.80000000 0.05681220 -0.01863350 0.00737260 -0.00215390
1203.20000000 0.13208070 -0.04595120 0.01833600 -0.00538120
546.53000000 0.25234690 -0.09921930 0.04018120 -0.01176940
256.63000000 0.34592960 -0.17288130 0.07248640 -0.02146290
123.14000000 0.26238900 -0.18849730 0.08356260 -0.02469040
58.26300000 0.06679380 0.04226100 -0.02075920 0.00577740
29.02300000 -0.00033320 0.49367910 -0.31835350 0.10152090
14.46500000 0.00172750 0.50528180 -0.47983330 0.15785700
6.93480000 -0.00082990 0.11841500 0.05928190 -0.02242190
3.32990000 0.00035780 0.00195670 0.71741160 -0.32907760
1.56000000 -0.00016660 0.00196480 0.46386360 -0.38734430
1 0 0 1 1
0.49291000 1.00000000
1 0 0 1 1
0.23525000 1.00000000
1 0 0 1 1
0.10037000 1.00000000
1 1 1 13 3
25217.00000000 0.00006100 -0.00002410 0.00000580
5969.90000000 0.00054240 -0.00021520 0.00005200
1938.90000000 0.00311740 -0.00123860 0.00029980
741.66000000 0.01359770 -0.00546070 0.00132010
314.50000000 0.04727880 -0.01929360 0.00468570
143.31000000 0.12978560 -0.05497150 0.01337370
68.65000000 0.26573830 -0.11779520 0.02892450
33.99500000 0.36735440 -0.17407820 0.04294540
17.18500000 0.27478050 -0.09557980 0.02232720
8.57400000 0.07916790 0.20597140 -0.06360310
4.22060000 0.00513490 0.47354310 -0.14361470
2.05210000 0.00133190 0.38319220 -0.14472930
0.96156000 -0.00020330 0.09208720 0.06303800
1 1 1 1 1
0.42151000 1.00000000
1 1 1 1 1
0.17626000 1.00000000
1 1 1 1 1
0.07066300 1.00000000
1 2 2 9 1
1143.40000000 0.00013010
345.33000000 0.00125730
134.46000000 0.00728820
59.56700000 0.02886470
28.28300000 0.08389870
14.06100000 0.18197710
7.13900000 0.28260570
3.61480000 0.32204530
1.80720000 0.25816330
1 2 2 1 1
0.86944000 1.00000000
1 2 2 1 1
0.37036000 1.00000000
1 2 2 1 1
0.15300000 1.00000000
1 3 3 1 1
0.28400000 1.00000000
1 3 3 1 1
0.70970000 1.00000000
1 4 4 1 1
0.57300000 1.00000000
1 0 0 1 1
0.03815200 1.00000000
1 1 1 1 1
0.02656900 1.00000000
1 2 2 1 1
0.06190000 1.00000000
1 3 3 1 1
0.12400000 1.00000000
1 4 4 1 1
0.26300000 1.00000000
# BROMINE (21s,16p,12d,2f,1g) -> [7s,6p,4d,2f,1g]
# BROMINE Diffuse (1s,1p,1d,1f,1g)
BR aug-cc-pVQZ
20
1 0 0 18 4
16475000.00000000 0.00000340 -0.00000110 0.00000000 0.00000000
2466600.00000000 0.00002670 -0.00000840 0.00000330 -0.00000100
561310.00000000 0.00014040 -0.00004410 0.00001750 -0.00000540
158990.00000000 0.00059270 -0.00018620 0.00007400 -0.00002270
51869.00000000 0.00215610 -0.00067830 0.00026970 -0.00008270
18726.00000000 0.00699590 -0.00221220 0.00087990 -0.00026940
7303.60000000 0.02056450 -0.00657520 0.00261980 -0.00080420
3029.10000000 0.05458930 -0.01793280 0.00716710 -0.00219490
1320.80000000 0.12752260 -0.04433210 0.01785610 -0.00549390
600.03000000 0.24597800 -0.09634780 0.03939600 -0.01209600
281.90000000 0.34365080 -0.16968140 0.07171020 -0.02226230
135.54000000 0.27025300 -0.19207690 0.08588770 -0.02660630
64.87000000 0.07447950 0.02087310 -0.01038610 0.00275800
32.12900000 0.00087870 0.47449960 -0.30401350 0.10168030
16.03700000 0.00157550 0.52149070 -0.49331780 0.17041320
7.78490000 -0.00076020 0.13480010 0.01608900 -0.00622200
3.72470000 0.00032110 0.00366140 0.71466860 -0.34525700
1.75830000 -0.00015860 0.00188400 0.49047950 -0.42348400
1 0 0 1 1
0.58331000 1.00000000
1 0 0 1 1
0.27856000 1.00000000
1 0 0 1 1
0.11829000 1.00000000
1 1 1 13 3
26607.00000000 0.00006190 -0.00002480 0.00000640
6298.20000000 0.00054990 -0.00022120 0.00005720
2045.20000000 0.00316200 -0.00127360 0.00032970
782.16000000 0.01379790 -0.00561790 0.00145620
331.63000000 0.04798120 -0.01986000 0.00515910
151.11000000 0.13157100 -0.05655310 0.01476170
72.39200000 0.26858610 -0.12094790 0.03176940
35.86200000 0.36834730 -0.17730980 0.04706800
18.13400000 0.27113630 -0.09214720 0.02238710
9.04300000 0.07622220 0.21876830 -0.07202540
4.45000000 0.00467490 0.48546700 -0.16264290
2.16610000 0.00125650 0.37219700 -0.14965030
0.99628000 -0.00023570 0.07769070 0.10645170
1 1 1 1 1
0.45443000 1.00000000
1 1 1 1 1
0.19404000 1.00000000
1 1 1 1 1
0.07899700 1.00000000
1 2 2 9 1
1289.60000000 0.00011900
389.75000000 0.00115510
151.76000000 0.00676480
67.22300000 0.02730170
31.91300000 0.08092980
15.85700000 0.17940110
8.05450000 0.28400860
4.08870000 0.32667970
2.05560000 0.25849000
1 2 2 1 1
0.99509000 1.00000000
1 2 2 1 1
0.42313000 1.00000000
1 2 2 1 1
0.17790000 1.00000000
1 3 3 1 1
0.34070000 1.00000000
1 3 3 1 1
0.82570000 1.00000000
1 4 4 1 1
0.64910000 1.00000000
1 0 0 1 1
0.04427000 1.00000000
1 1 1 1 1
0.03051300 1.00000000
1 2 2 1 1
0.08290000 1.00000000
1 3 3 1 1
0.17480000 1.00000000
1 4 4 1 1
0.31100000 1.00000000
# KRYPTON (21s,16p,12d,2f,1g) -> [7s,6p,4d,2f,1g]
# KRYPTON Diffuse (1s,1p,1d,1f,1g)
KR aug-cc-pVQZ
20
1 0 0 18 4
18226108.00000000 0.00000320 -0.00000100 0.00000000 0.00000000
2728802.50000000 0.00002520 -0.00000790 0.00000320 -0.00000100
620997.71000000 0.00013280 -0.00004180 0.00001680 -0.00000530
175899.58000000 0.00056070 -0.00017660 0.00007090 -0.00002260
57387.49700000 0.00204010 -0.00064340 0.00025820 -0.00008230
20717.18100000 0.00662350 -0.00209990 0.00084330 -0.00026840
8078.88990000 0.01949960 -0.00624530 0.00251150 -0.00080140
3349.51700000 0.05193640 -0.01708040 0.00689210 -0.00219370
1459.78120000 0.12211660 -0.04238150 0.01722200 -0.00550740
662.89391000 0.23836530 -0.09286790 0.03831590 -0.01222660
311.39215000 0.34070510 -0.16573900 0.07054380 -0.02276170
149.93751000 0.27928550 -0.19550880 0.08807170 -0.02836060
72.49824900 0.08409920 -0.00164090 0.00063280 -0.00075650
35.56935400 0.00250420 0.45300710 -0.28810650 0.10013650
17.76663300 0.00135740 0.53707510 -0.50497970 0.18153320
8.71238300 -0.00065910 0.15289710 -0.02677730 0.01118670
4.14497100 0.00027010 0.00574110 0.70987180 -0.35758430
1.96964900 -0.00014360 0.00174140 0.51580200 -0.45723050
1 0 0 1 1
0.67995200 1.00000000
1 0 0 1 1
0.32450200 1.00000000
1 0 0 1 1
0.13744100 1.00000000
1 1 1 13 3
28600.83100000 0.00006050 -0.00002460 0.00000670
6770.99120000 0.00053780 -0.00021920 0.00005960
2199.04890000 0.00309340 -0.00126280 0.00034320
841.17957000 0.01351500 -0.00557560 0.00151900
356.76633000 0.04709590 -0.01975460 0.00538810
162.63620000 0.12962000 -0.05644880 0.01549350
77.96603500 0.26611080 -0.12149230 0.03351760
38.66148900 0.36780580 -0.17949070 0.05019110
19.57679100 0.27403720 -0.09623140 0.02445500
9.79176100 0.07871130 0.21631900 -0.07529530
4.83538300 0.00498420 0.48997210 -0.17605340
2.36812500 0.00122670 0.37267580 -0.15707240
1.08999600 -0.00024480 0.07500880 0.13045790
1 1 1 1 1
0.50458800 1.00000000
1 1 1 1 1
0.21845500 1.00000000
1 1 1 1 1
0.08995900 1.00000000
1 2 2 9 1
1437.77920000 0.00011080
434.26846000 0.00108280
168.92699000 0.00640650
74.77753500 0.02623790
35.51602400 0.07882350
17.67105100 0.17706770
9.00461100 0.28396220
4.59477300 0.32947020
2.32648600 0.25890010
1 2 2 1 1
1.13324700 1.00000000
1 2 2 1 1
0.48130700 1.00000000
1 2 2 1 1
0.20530000 1.00000000
1 3 3 1 1
0.41300000 1.00000000
1 3 3 1 1
0.95570000 1.00000000
1 4 4 1 1
0.73950000 1.00000000
1 0 0 1 1
0.05038800 1.00000000
1 1 1 1 1
0.03445700 1.00000000
1 2 2 1 1
0.10390000 1.00000000
1 3 3 1 1
0.22560000 1.00000000
1 4 4 1 1
0.35900000 1.00000000
# aug-cc-pV5Z EMSL Basis Set Exchange Library 6/6/08 12:02 AM
# Elements References
# -------- ----------
# H : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
# He : D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 100, 2975 (1994).
# Li : Unofficial set from D. Feller.
# B - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
# Na - Mg: Unofficial set from D. Feller.
# Al - Ar: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993).
# Ca : J. Koput and K.A. Peterson, J. Phys. Chem. A, 106, 9595 (2002).
#
# Elements References
# -------- ---------
# H : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
# Diffuse s exponent - S. Mielke
# He : D.E. Woon and T.H. Dunning, Jr., J. Chem. Phys. 100, 2975 (1994).
# B - F: R.A. Kendall, T.H. Dunning, Jr. and R.J. Harrison, J. Chem. Phys. 96,
# 6796 (1992).
# Al - Cl: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993).
#
# HYDROGEN
H aug-cc-pV5Z
16
1 0 0 8 5
402.00000000 0.00027900 0.00000000 0.00000000 0.00000000 0.00000000
60.24000000 0.00216500 0.00000000 0.00000000 0.00000000 0.00000000
13.73000000 0.01120100 0.00000000 0.00000000 0.00000000 0.00000000
3.90500000 0.04487800 0.00000000 0.00000000 0.00000000 0.00000000
1.28300000 0.14229900 1.00000000 0.00000000 0.00000000 0.00000000
0.46550000 0.33097900 0.00000000 1.00000000 0.00000000 0.00000000
0.18110000 0.43626900 0.00000000 0.00000000 1.00000000 0.00000000
0.07279000 0.17644000 0.00000000 0.00000000 0.00000000 1.00000000
1 1 1 1 1
4.51600000 1.00000000
1 1 1 1 1
1.71200000 1.00000000
1 1 1 1 1
0.64900000 1.00000000
1 1 1 1 1
0.24600000 1.00000000
1 2 2 1 1
2.95000000 1.00000000
1 2 2 1 1
1.20600000 1.00000000
1 2 2 1 1
0.49300000 1.00000000
1 3 3 1 1
2.50600000 1.00000000
1 3 3 1 1
0.87500000 1.00000000
1 4 4 1 1
2.35800000 1.00000000
1 0 0 1 1
0.02070000 1.00000000
1 1 1 1 1
0.07440000 1.00000000
1 2 2 1 1
0.15600000 1.00000000
1 3 3 1 1
0.27400000 1.00000000
1 4 4 1 1
0.54300000 1.00000000
# HELIUM
He aug-cc-pV5Z
16
1 0 0 8 5
1145.00000000 0.00035900 0.00000000 0.00000000 0.00000000 0.00000000
171.70000000 0.00277100 0.00000000 0.00000000 0.00000000 0.00000000
39.07000000 0.01425100 0.00000000 0.00000000 0.00000000 0.00000000
11.04000000 0.05556600 0.00000000 0.00000000 0.00000000 0.00000000
3.56600000 0.16209100 1.00000000 0.00000000 0.00000000 0.00000000
1.24000000 0.33219700 0.00000000 1.00000000 0.00000000 0.00000000
0.44730000 0.41961500 0.00000000 0.00000000 1.00000000 0.00000000
0.16400000 0.18612800 0.00000000 0.00000000 0.00000000 1.00000000
1 1 1 1 1
10.15300000 1.00000000
1 1 1 1 1
3.62700000 1.00000000
1 1 1 1 1
1.29600000 1.00000000
1 1 1 1 1
0.46300000 1.00000000
1 2 2 1 1
7.66600000 1.00000000
1 2 2 1 1
2.64700000 1.00000000
1 2 2 1 1
0.91400000 1.00000000
1 3 3 1 1
5.41100000 1.00000000
1 3 3 1 1
1.70700000 1.00000000
1 4 4 1 1
3.43000000 1.00000000
1 0 0 1 1
0.04664000 1.00000000
1 1 1 1 1
0.14000000 1.00000000
1 2 2 1 1
0.28920000 1.00000000
1 3 3 1 1
0.53450000 1.00000000
1 4 4 1 1
0.78990000 1.00000000
# BORON
B aug-cc-pV5Z
18
1 0 0 14 6
68260.00000000 0.00002400 -0.00000500 0.00000000 0.00000000 0.00000000 0.00000000
10230.00000000 0.00018500 -0.00003700 0.00000000 0.00000000 0.00000000 0.00000000
2328.00000000 0.00097000 -0.00019600 0.00000000 0.00000000 0.00000000 0.00000000
660.40000000 0.00405600 -0.00082400 0.00000000 0.00000000 0.00000000 0.00000000
216.20000000 0.01439900 -0.00292300 0.00000000 0.00000000 0.00000000 0.00000000
78.60000000 0.04390100 -0.00913800 0.00000000 0.00000000 0.00000000 0.00000000
30.98000000 0.11305700 -0.02410500 0.00000000 0.00000000 0.00000000 0.00000000
12.96000000 0.23382500 -0.05475500 0.00000000 0.00000000 0.00000000 0.00000000
5.65900000 0.35396000 -0.09694300 0.00000000 0.00000000 0.00000000 0.00000000
2.55600000 0.30154700 -0.13748500 0.00000000 0.00000000 0.00000000 0.00000000
1.17500000 0.08752100 -0.04456500 1.00000000 0.00000000 0.00000000 0.00000000
0.42490000 0.00281900 0.32434500 0.00000000 1.00000000 0.00000000 0.00000000
0.17120000 0.00004300 0.57041400 0.00000000 0.00000000 1.00000000 0.00000000
0.06913000 0.00007800 0.24344400 0.00000000 0.00000000 0.00000000 1.00000000
1 1 1 8 5
66.44000000 0.00083800 0.00000000 0.00000000 0.00000000 0.00000000
15.71000000 0.00640900 0.00000000 0.00000000 0.00000000 0.00000000
4.93600000 0.02808100 0.00000000 0.00000000 0.00000000 0.00000000
1.77000000 0.09215200 0.00000000 0.00000000 0.00000000 0.00000000
0.70080000 0.22416400 1.00000000 0.00000000 0.00000000 0.00000000
0.29010000 0.36991500 0.00000000 1.00000000 0.00000000 0.00000000
0.12110000 0.37444100 0.00000000 0.00000000 1.00000000 0.00000000
0.04973000 0.13908600 0.00000000 0.00000000 0.00000000 1.00000000
1 2 2 1 1
2.01000000 1.00000000
1 2 2 1 1
0.79600000 1.00000000
1 2 2 1 1
0.31600000 1.00000000
1 2 2 1 1
0.12500000 1.00000000
1 3 3 1 1
1.21500000 1.00000000
1 3 3 1 1
0.52500000 1.00000000
1 3 3 1 1
0.22700000 1.00000000
1 4 4 1 1
1.12400000 1.00000000
1 4 4 1 1
0.46100000 1.00000000
1 5 5 1 1
0.83400000 1.00000000
1 0 0 1 1
0.02610000 1.00000000
1 1 1 1 1
0.01570000 1.00000000
1 2 2 1 1
0.04310000 1.00000000
1 3 3 1 1
0.08430000 1.00000000
1 4 4 1 1
0.20200000 1.00000000
1 5 5 1 1
0.38400000 1.00000000
# CARBON
C aug-cc-pV5Z
18
1 0 0 14 6
96770.00000000 0.00002500 -0.00000500 0.00000000 0.00000000 0.00000000 0.00000000
14500.00000000 0.00019000 -0.00004100 0.00000000 0.00000000 0.00000000 0.00000000
3300.00000000 0.00100000 -0.00021300 0.00000000 0.00000000 0.00000000 0.00000000
935.80000000 0.00418300 -0.00089700 0.00000000 0.00000000 0.00000000 0.00000000
306.20000000 0.01485900 -0.00318700 0.00000000 0.00000000 0.00000000 0.00000000
111.30000000 0.04530100 -0.00996100 0.00000000 0.00000000 0.00000000 0.00000000
43.90000000 0.11650400 -0.02637500 0.00000000 0.00000000 0.00000000 0.00000000
18.40000000 0.24024900 -0.06000100 0.00000000 0.00000000 0.00000000 0.00000000
8.05400000 0.35879900 -0.10682500 0.00000000 0.00000000 0.00000000 0.00000000
3.63700000 0.29394100 -0.14416600 0.00000000 0.00000000 0.00000000 0.00000000
1.65600000 0.07766500 -0.02464420 1.00000000 0.00000000 0.00000000 0.00000000
0.63330000 0.00233300 0.34900900 0.00000000 1.00000000 0.00000000 0.00000000
0.25450000 0.00050500 0.55873700 0.00000000 0.00000000 1.00000000 0.00000000
0.10190000 0.00003000 0.22810200 0.00000000 0.00000000 0.00000000 1.00000000
1 1 1 8 5
101.80000000 0.00089100 0.00000000 0.00000000 0.00000000 0.00000000
24.04000000 0.00697600 0.00000000 0.00000000 0.00000000 0.00000000
7.57100000 0.03166900 0.00000000 0.00000000 0.00000000 0.00000000
2.73200000 0.10400600 0.00000000 0.00000000 0.00000000 0.00000000
1.08500000 0.24163300 1.00000000 0.00000000 0.00000000 0.00000000
0.44960000 0.37194600 0.00000000 1.00000000 0.00000000 0.00000000
0.18760000 0.35420000 0.00000000 0.00000000 1.00000000 0.00000000
0.07606000 0.13156800 0.00000000 0.00000000 0.00000000 1.00000000
1 2 2 1 1
3.13400000 1.00000000
1 2 2 1 1
1.23300000 1.00000000
1 2 2 1 1
0.48500000 1.00000000
1 2 2 1 1
0.19100000 1.00000000
1 3 3 1 1
2.00600000 1.00000000
1 3 3 1 1
0.83800000 1.00000000
1 3 3 1 1
0.35000000 1.00000000
1 4 4 1 1
1.75300000 1.00000000
1 4 4 1 1
0.67800000 1.00000000
1 5 5 1 1
1.25900000 1.00000000
1 0 0 1 1
0.03940000 1.00000000
1 1 1 1 1
0.02720000 1.00000000
1 2 2 1 1
0.07010000 1.00000000
1 3 3 1 1
0.13800000 1.00000000
1 4 4 1 1
0.31900000 1.00000000
1 5 5 1 1
0.58600000 1.00000000
# NITROGEN
N aug-cc-pV5Z
18
1 0 0 14 6
129200.00000000 0.00002500 -0.00000600 0.00000000 0.00000000 0.00000000 0.00000000
19350.00000000 0.00019700 -0.00004300 0.00000000 0.00000000 0.00000000 0.00000000
4404.00000000 0.00103200 -0.00022700 0.00000000 0.00000000 0.00000000 0.00000000
1248.00000000 0.00432500 -0.00095800 0.00000000 0.00000000 0.00000000 0.00000000
408.00000000 0.01538000 -0.00341600 0.00000000 0.00000000 0.00000000 0.00000000
148.20000000 0.04686700 -0.01066700 0.00000000 0.00000000 0.00000000 0.00000000
58.50000000 0.12011600 -0.02827900 0.00000000 0.00000000 0.00000000 0.00000000
24.59000000 0.24569500 -0.06402000 0.00000000 0.00000000 0.00000000 0.00000000
10.81000000 0.36137900 -0.11393200 0.00000000 0.00000000 0.00000000 0.00000000
4.88200000 0.28728300 -0.14699500 0.00000000 0.00000000 0.00000000 0.00000000
2.19500000 0.07017100 -0.00725100 1.00000000 0.00000000 0.00000000 0.00000000
0.87150000 0.00183100 0.36618300 0.00000000 1.00000000 0.00000000 0.00000000
0.35040000 0.00083500 0.54790800 0.00000000 0.00000000 1.00000000 0.00000000
0.13970000 -0.00000600 0.21664500 0.00000000 0.00000000 0.00000000 1.00000000
1 1 1 8 5
147.00000000 0.00089200 0.00000000 0.00000000 0.00000000 0.00000000
34.76000000 0.00708200 0.00000000 0.00000000 0.00000000 0.00000000
11.00000000 0.03281600 0.00000000 0.00000000 0.00000000 0.00000000
3.99500000 0.10820900 0.00000000 0.00000000 0.00000000 0.00000000
1.58700000 0.24809400 1.00000000 0.00000000 0.00000000 0.00000000
0.65330000 0.37451300 0.00000000 1.00000000 0.00000000 0.00000000
0.26860000 0.34841400 0.00000000 0.00000000 1.00000000 0.00000000
0.10670000 0.12834000 0.00000000 0.00000000 0.00000000 1.00000000
1 2 2 1 1
4.64700000 1.00000000
1 2 2 1 1
1.81300000 1.00000000
1 2 2 1 1
0.70700000 1.00000000
1 2 2 1 1
0.27600000 1.00000000
1 3 3 1 1
2.94200000 1.00000000
1 3 3 1 1
1.20400000 1.00000000
1 3 3 1 1
0.49300000 1.00000000
1 4 4 1 1
2.51100000 1.00000000
1 4 4 1 1
0.94200000 1.00000000
1 5 5 1 1
1.76800000 1.00000000
1 0 0 1 1
0.05180000 1.00000000
1 1 1 1 1
0.03690000 1.00000000
1 2 2 1 1
0.09710000 1.00000000
1 3 3 1 1
0.19200000 1.00000000
1 4 4 1 1
0.43600000 1.00000000
1 5 5 1 1
0.78800000 1.00000000
# OXYGEN
O aug-cc-pV5Z
18
1 0 0 14 6
164200.00000000 0.00002600 -0.00000600 0.00000000 0.00000000 0.00000000 0.00000000
24590.00000000 0.00020500 -0.00004600 0.00000000 0.00000000 0.00000000 0.00000000
5592.00000000 0.00107600 -0.00024400 0.00000000 0.00000000 0.00000000 0.00000000
1582.00000000 0.00452200 -0.00103100 0.00000000 0.00000000 0.00000000 0.00000000
516.10000000 0.01610800 -0.00368800 0.00000000 0.00000000 0.00000000 0.00000000
187.20000000 0.04908500 -0.01151400 0.00000000 0.00000000 0.00000000 0.00000000
73.93000000 0.12485700 -0.03043500 0.00000000 0.00000000 0.00000000 0.00000000
31.22000000 0.25168600 -0.06814700 0.00000000 0.00000000 0.00000000 0.00000000
13.81000000 0.36242000 -0.12036800 0.00000000 0.00000000 0.00000000 0.00000000
6.25600000 0.27905100 -0.14826000 0.00000000 0.00000000 0.00000000 0.00000000
2.77600000 0.06355200 0.00990500 1.00000000 0.00000000 0.00000000 0.00000000
1.13800000 0.00106300 0.38428600 0.00000000 1.00000000 0.00000000 0.00000000
0.46000000 0.00114400 0.53680500 0.00000000 0.00000000 1.00000000 0.00000000
0.18290000 -0.00004000 0.20268700 0.00000000 0.00000000 0.00000000 1.00000000
1 1 1 8 5
195.50000000 0.00091800 0.00000000 0.00000000 0.00000000 0.00000000
46.16000000 0.00738800 0.00000000 0.00000000 0.00000000 0.00000000
14.58000000 0.03495800 0.00000000 0.00000000 0.00000000 0.00000000
5.29600000 0.11543100 0.00000000 0.00000000 0.00000000 0.00000000
2.09400000 0.25680300 1.00000000 0.00000000 0.00000000 0.00000000
0.84710000 0.37393800 0.00000000 1.00000000 0.00000000 0.00000000
0.33680000 0.34344700 0.00000000 0.00000000 1.00000000 0.00000000
0.12850000 0.12970600 0.00000000 0.00000000 0.00000000 1.00000000
1 2 2 1 1
5.87900000 1.00000000
1 2 2 1 1
2.30700000 1.00000000
1 2 2 1 1
0.90500000 1.00000000
1 2 2 1 1
0.35500000 1.00000000
1 3 3 1 1
4.01600000 1.00000000
1 3 3 1 1
1.55400000 1.00000000
1 3 3 1 1
0.60100000 1.00000000
1 4 4 1 1
3.35000000 1.00000000
1 4 4 1 1
1.18900000 1.00000000
1 5 5 1 1
2.31900000 1.00000000
1 0 0 1 1
0.06550000 1.00000000
1 1 1 1 1
0.04460000 1.00000000
1 2 2 1 1
0.13100000 1.00000000
1 3 3 1 1
0.23700000 1.00000000
1 4 4 1 1
0.51700000 1.00000000
1 5 5 1 1
1.02400000 1.00000000
# FLUORINE
F aug-cc-pV5Z
18
1 0 0 14 6
211400.00000000 0.00002600 -0.00000600 0.00000000 0.00000000 0.00000000 0.00000000
31660.00000000 0.00020100 -0.00004700 0.00000000 0.00000000 0.00000000 0.00000000
7202.00000000 0.00105600 -0.00024400 0.00000000 0.00000000 0.00000000 0.00000000
2040.00000000 0.00443200 -0.00103100 0.00000000 0.00000000 0.00000000 0.00000000
666.40000000 0.01576600 -0.00368300 0.00000000 0.00000000 0.00000000 0.00000000
242.00000000 0.04811200 -0.01151300 0.00000000 0.00000000 0.00000000 0.00000000
95.53000000 0.12323200 -0.03066300 0.00000000 0.00000000 0.00000000 0.00000000
40.23000000 0.25151900 -0.06957200 0.00000000 0.00000000 0.00000000 0.00000000
17.72000000 0.36452500 -0.12399200 0.00000000 0.00000000 0.00000000 0.00000000
8.00500000 0.27976600 -0.15021400 0.00000000 0.00000000 0.00000000 0.00000000
3.53800000 0.06354500 0.01646000 1.00000000 0.00000000 0.00000000 0.00000000
1.45800000 0.00111100 0.39255000 0.00000000 1.00000000 0.00000000 0.00000000
0.58870000 0.00125800 0.53216400 0.00000000 0.00000000 1.00000000 0.00000000
0.23240000 -0.00003500 0.19652400 0.00000000 0.00000000 0.00000000 1.00000000
1 1 1 8 5
241.90000000 0.00100200 0.00000000 0.00000000 0.00000000 0.00000000
57.17000000 0.00805400 0.00000000 0.00000000 0.00000000 0.00000000
18.13000000 0.03804800 0.00000000 0.00000000 0.00000000 0.00000000
6.62400000 0.12377900 0.00000000 0.00000000 0.00000000 0.00000000
2.62200000 0.26606000 1.00000000 0.00000000 0.00000000 0.00000000
1.05700000 0.37179600 0.00000000 1.00000000 0.00000000 0.00000000
0.41760000 0.33289000 0.00000000 0.00000000 1.00000000 0.00000000
0.15740000 0.12849100 0.00000000 0.00000000 0.00000000 1.00000000
1 2 2 1 1
7.76000000 1.00000000
1 2 2 1 1
3.03200000 1.00000000
1 2 2 1 1
1.18500000 1.00000000
1 2 2 1 1
0.46300000 1.00000000
1 3 3 1 1
5.39800000 1.00000000
1 3 3 1 1
2.07800000 1.00000000
1 3 3 1 1
0.80000000 1.00000000
1 4 4 1 1
4.33800000 1.00000000
1 4 4 1 1
1.51300000 1.00000000
1 5 5 1 1
2.99500000 1.00000000
1 0 0 1 1
0.08060000 1.00000000
1 1 1 1 1
0.05500000 1.00000000
1 2 2 1 1
0.17200000 1.00000000
1 3 3 1 1
0.33100000 1.00000000
1 4 4 1 1
0.66300000 1.00000000
1 5 5 1 1
1.32600000 1.00000000
# NEON
Ne aug-cc-pV5Z
18
1 0 0 14 6
262700.00000000 0.00002600 -0.00000600 0.00000000 0.00000000 0.00000000 0.00000000
39350.00000000 0.00020000 -0.00004700 0.00000000 0.00000000 0.00000000 0.00000000
8955.00000000 0.00105000 -0.00024700 0.00000000 0.00000000 0.00000000 0.00000000
2538.00000000 0.00440000 -0.00103800 0.00000000 0.00000000 0.00000000 0.00000000
829.90000000 0.01564900 -0.00371100 0.00000000 0.00000000 0.00000000 0.00000000
301.50000000 0.04775800 -0.01159300 0.00000000 0.00000000 0.00000000 0.00000000
119.00000000 0.12294300 -0.03108600 0.00000000 0.00000000 0.00000000 0.00000000
50.00000000 0.25248300 -0.07097200 0.00000000 0.00000000 0.00000000 0.00000000
21.98000000 0.36631400 -0.12726600 0.00000000 0.00000000 0.00000000 0.00000000
9.89100000 0.27961700 -0.15123100 0.00000000 0.00000000 0.00000000 0.00000000
4.32700000 0.06165100 0.02466600 1.00000000 0.00000000 0.00000000 0.00000000
1.80400000 0.00093400 0.39961200 0.00000000 1.00000000 0.00000000 0.00000000
0.72880000 0.00136700 0.52661600 0.00000000 0.00000000 1.00000000 0.00000000
0.28670000 -0.00003800 0.19085400 0.00000000 0.00000000 0.00000000 1.00000000
1 1 1 8 5
299.10000000 0.00103800 0.00000000 0.00000000 0.00000000 0.00000000
70.73000000 0.00837500 0.00000000 0.00000000 0.00000000 0.00000000
22.48000000 0.03969300 0.00000000 0.00000000 0.00000000 0.00000000
8.24600000 0.12805600 0.00000000 0.00000000 0.00000000 0.00000000
3.26900000 0.27032500 1.00000000 0.00000000 0.00000000 0.00000000
1.31500000 0.37096300 0.00000000 1.00000000 0.00000000 0.00000000
0.51580000 0.32849900 0.00000000 0.00000000 1.00000000 0.00000000
0.19180000 0.12758800 0.00000000 0.00000000 0.00000000 1.00000000
1 2 2 1 1
9.83700000 1.00000000
1 2 2 1 1
3.84400000 1.00000000
1 2 2 1 1
1.50200000 1.00000000
1 2 2 1 1
0.58700000 1.00000000
1 3 3 1 1
7.09000000 1.00000000
1 3 3 1 1
2.73800000 1.00000000
1 3 3 1 1
1.05700000 1.00000000
1 4 4 1 1
5.46000000 1.00000000
1 4 4 1 1
1.88000000 1.00000000
1 5 5 1 1
3.77600000 1.00000000
1 0 0 1 1
0.09570000 1.00000000
1 1 1 1 1
0.06540000 1.00000000
1 2 2 1 1
0.21300000 1.00000000
1 3 3 1 1
0.42500000 1.00000000
1 4 4 1 1
0.80900000 1.00000000
1 5 5 1 1
1.62800000 1.00000000
# ALUMINUM
Al aug-cc-pV5Z
18
1 0 0 20 7
3269000.00000000 0.00000214 -0.00000056 0.00000013 0.00000000 0.00000000 0.00000000 0.00000000
489400.00000000 0.00001663 -0.00000432 0.00000100 0.00000000 0.00000000 0.00000000 0.00000000
111400.00000000 0.00008752 -0.00002274 0.00000525 0.00000000 0.00000000 0.00000000 0.00000000
31560.00000000 0.00036899 -0.00009601 0.00002214 0.00000000 0.00000000 0.00000000 0.00000000
10320.00000000 0.00133903 -0.00034838 0.00008055 0.00000000 0.00000000 0.00000000 0.00000000
3731.00000000 0.00435636 -0.00113836 0.00026251 0.00000000 0.00000000 0.00000000 0.00000000
1456.00000000 0.01289550 -0.00338744 0.00078422 0.00000000 0.00000000 0.00000000 0.00000000
604.10000000 0.03482010 -0.00931505 0.00215039 0.00000000 0.00000000 0.00000000 0.00000000
263.50000000 0.08435300 -0.02330230 0.00541974 0.00000000 0.00000000 0.00000000 0.00000000
119.80000000 0.17590700 -0.05234860 0.01216860 0.00000000 0.00000000 0.00000000 0.00000000
56.32000000 0.29209100 -0.09994990 0.02368230 0.00000000 0.00000000 0.00000000 0.00000000
27.19000000 0.32822000 -0.15056000 0.03609370 0.00000000 0.00000000 0.00000000 0.00000000
13.26000000 0.18692700 -0.11912100 0.03032840 0.00000000 0.00000000 0.00000000 0.00000000
6.05200000 0.03104300 0.10809100 -0.03090340 0.00000000 0.00000000 0.00000000 0.00000000
2.98100000 -0.00050892 0.41112900 -0.11912600 0.00000000 0.00000000 0.00000000 0.00000000
1.47600000 0.00148836 0.45721400 -0.21114500 0.00000000 0.00000000 0.00000000 0.00000000
0.73340000 -0.00027824 0.17593800 -0.15794400 1.00000000 0.00000000 0.00000000 0.00000000
0.24470000 0.00011875 0.00770610 0.33903800 0.00000000 1.00000000 0.00000000 0.00000000
0.10880000 -0.00006615 -0.00166168 0.61309700 0.00000000 0.00000000 1.00000000 0.00000000
0.04672000 0.00001760 0.00044535 0.23516800 0.00000000 0.00000000 0.00000000 1.00000000
1 1 1 12 6
1461.00000000 0.00020861 -0.00003719 0.00000000 0.00000000 0.00000000 0.00000000
346.20000000 0.00181005 -0.00032856 0.00000000 0.00000000 0.00000000 0.00000000
112.20000000 0.00973433 -0.00174264 0.00000000 0.00000000 0.00000000 0.00000000
42.51000000 0.03782660 -0.00694828 0.00000000 0.00000000 0.00000000 0.00000000
17.72000000 0.11089800 -0.02028070 0.00000000 0.00000000 0.00000000 0.00000000
7.85200000 0.23429500 -0.04486570 0.00000000 0.00000000 0.00000000 0.00000000
3.57100000 0.34524500 -0.06432780 0.00000000 0.00000000 0.00000000 0.00000000
1.63700000 0.33143000 -0.07526660 0.00000000 0.00000000 0.00000000 0.00000000
0.73820000 0.14706400 0.00061601 1.00000000 0.00000000 0.00000000 0.00000000
0.25770000 0.01214110 0.28781900 0.00000000 1.00000000 0.00000000 0.00000000
0.09773000 -0.00087164 0.54303000 0.00000000 0.00000000 1.00000000 0.00000000
0.03690000 0.00043796 0.30186500 0.00000000 0.00000000 0.00000000 1.00000000
1 2 2 1 1
1.31700000 1.00000000
1 2 2 1 1
0.52600000 1.00000000
1 2 2 1 1
0.21000000 1.00000000
1 2 2 1 1
0.08400000 1.00000000
1 3 3 1 1
0.13000000 1.00000000
1 3 3 1 1
0.25800000 1.00000000
1 3 3 1 1
0.51300000 1.00000000
1 4 4 1 1
0.25200000 1.00000000
1 4 4 1 1
0.54300000 1.00000000
1 5 5 1 1
0.44600000 1.00000000
1 0 0 1 1
0.01770000 1.00000000
1 1 1 1 1
0.01150000 1.00000000
1 2 2 1 1
0.02940000 1.00000000
1 3 3 1 1
0.05090000 1.00000000
1 4 4 1 1
0.10690000 1.00000000
1 5 5 1 1
0.22700000 1.00000000
# SILICON
Si aug-cc-pV5Z
18
1 0 0 20 7
3948000.00000000 0.00000204 -0.00000054 0.00000014 0.00000000 0.00000000 0.00000000 0.00000000
591100.00000000 0.00001584 -0.00000422 0.00000108 0.00000000 0.00000000 0.00000000 0.00000000
134500.00000000 0.00008336 -0.00002218 0.00000569 0.00000000 0.00000000 0.00000000 0.00000000
38120.00000000 0.00035136 -0.00009360 0.00002395 0.00000000 0.00000000 0.00000000 0.00000000
12460.00000000 0.00127660 -0.00034012 0.00008724 0.00000000 0.00000000 0.00000000 0.00000000
4504.00000000 0.00415191 -0.00111061 0.00028416 0.00000000 0.00000000 0.00000000 0.00000000
1758.00000000 0.01230300 -0.00330878 0.00084984 0.00000000 0.00000000 0.00000000 0.00000000
729.10000000 0.03331020 -0.00911602 0.00233527 0.00000000 0.00000000 0.00000000 0.00000000
318.00000000 0.08098450 -0.02287900 0.00590466 0.00000000 0.00000000 0.00000000 0.00000000
144.60000000 0.17029000 -0.05171190 0.01334610 0.00000000 0.00000000 0.00000000 0.00000000
67.97000000 0.28687900 -0.09990910 0.02628890 0.00000000 0.00000000 0.00000000 0.00000000
32.82000000 0.33034000 -0.15274700 0.04074260 0.00000000 0.00000000 0.00000000 0.00000000
16.03000000 0.19660200 -0.12750800 0.03614760 0.00000000 0.00000000 0.00000000 0.00000000
7.39600000 0.03545350 0.09469630 -0.03039230 0.00000000 0.00000000 0.00000000 0.00000000
3.66100000 -0.00053520 0.41403600 -0.13596100 0.00000000 0.00000000 0.00000000 0.00000000
1.82300000 0.00161465 0.46793400 -0.25014400 0.00000000 0.00000000 0.00000000 0.00000000
0.91470000 -0.00037274 0.17392700 -0.15805000 1.00000000 0.00000000 0.00000000 0.00000000
0.33930000 0.00014623 0.00843895 0.36965500 0.00000000 1.00000000 0.00000000 0.00000000
0.15000000 -0.00007894 -0.00099807 0.61771800 0.00000000 0.00000000 1.00000000 0.00000000
0.06438000 0.00001928 0.00036210 0.22251400 0.00000000 0.00000000 0.00000000 1.00000000
1 1 1 12 6
1780.00000000 0.00020121 -0.00004272 0.00000000 0.00000000 0.00000000 0.00000000
421.80000000 0.00174937 -0.00037704 0.00000000 0.00000000 0.00000000 0.00000000
136.70000000 0.00948141 -0.00202240 0.00000000 0.00000000 0.00000000 0.00000000
51.81000000 0.03723130 -0.00812833 0.00000000 0.00000000 0.00000000 0.00000000
21.60000000 0.11076300 -0.02422720 0.00000000 0.00000000 0.00000000 0.00000000
9.56300000 0.23793300 -0.05438250 0.00000000 0.00000000 0.00000000 0.00000000
4.35000000 0.35369100 -0.07990510 0.00000000 0.00000000 0.00000000 0.00000000
2.00600000 0.32883900 -0.08889580 0.00000000 0.00000000 0.00000000 0.00000000
0.92050000 0.13237300 0.01839970 1.00000000 0.00000000 0.00000000 0.00000000
0.35000000 0.01033000 0.33509600 0.00000000 1.00000000 0.00000000 0.00000000
0.13810000 -0.00015030 0.53228800 0.00000000 0.00000000 1.00000000 0.00000000
0.05338000 0.00026581 0.25437400 0.00000000 0.00000000 0.00000000 1.00000000
1 2 2 1 1
0.12600000 1.00000000
1 2 2 1 1
0.32100000 1.00000000
1 2 2 1 1
0.81700000 1.00000000
1 2 2 1 1
2.08200000 1.00000000
1 3 3 1 1
0.16900000 1.00000000
1 3 3 1 1
0.34100000 1.00000000
1 3 3 1 1
0.68800000 1.00000000
1 4 4 1 1
0.32000000 1.00000000
1 4 4 1 1
0.70500000 1.00000000
1 5 5 1 1
0.58300000 1.00000000
1 0 0 1 1
0.02600000 1.00000000
1 1 1 1 1
0.01920000 1.00000000
1 2 2 1 1
0.04680000 1.00000000
1 3 3 1 1
0.07350000 1.00000000
1 4 4 1 1
0.15100000 1.00000000
1 5 5 1 1
0.32300000 1.00000000
# PHOSPHOROUS
P aug-cc-pV5Z
18
1 0 0 20 7
4666000.00000000 0.00000197 -0.00000053 0.00000015 0.00000000 0.00000000 0.00000000 0.00000000
698600.00000000 0.00001530 -0.00000415 0.00000114 0.00000000 0.00000000 0.00000000 0.00000000
159000.00000000 0.00008048 -0.00002185 0.00000601 0.00000000 0.00000000 0.00000000 0.00000000
45040.00000000 0.00033974 -0.00009233 0.00002534 0.00000000 0.00000000 0.00000000 0.00000000
14720.00000000 0.00123291 -0.00033511 0.00009216 0.00000000 0.00000000 0.00000000 0.00000000
5323.00000000 0.00401345 -0.00109508 0.00030056 0.00000000 0.00000000 0.00000000 0.00000000
2076.00000000 0.01191240 -0.00326798 0.00089988 0.00000000 0.00000000 0.00000000 0.00000000
861.10000000 0.03225110 -0.00899951 0.00247354 0.00000000 0.00000000 0.00000000 0.00000000
375.70000000 0.07866430 -0.02265280 0.00626812 0.00000000 0.00000000 0.00000000 0.00000000
170.80000000 0.16645800 -0.05146500 0.01425980 0.00000000 0.00000000 0.00000000 0.00000000
80.29000000 0.28303900 -0.10018600 0.02827690 0.00000000 0.00000000 0.00000000 0.00000000
38.77000000 0.33194200 -0.15507500 0.04451240 0.00000000 0.00000000 0.00000000 0.00000000
18.93000000 0.20335200 -0.13381800 0.04072170 0.00000000 0.00000000 0.00000000 0.00000000
8.79600000 0.03831830 0.08783610 -0.03019080 0.00000000 0.00000000 0.00000000 0.00000000
4.35800000 -0.00038472 0.42258100 -0.15289400 0.00000000 0.00000000 0.00000000 0.00000000
2.17400000 0.00158744 0.47489900 -0.28241100 0.00000000 0.00000000 0.00000000 0.00000000
1.09500000 -0.00041338 0.16500200 -0.14852200 1.00000000 0.00000000 0.00000000 0.00000000
0.44000000 0.00015284 0.00846862 0.39356300 0.00000000 1.00000000 0.00000000 0.00000000
0.19450000 -0.00008270 -0.00029176 0.61732700 0.00000000 0.00000000 1.00000000 0.00000000
0.08376000 0.00001841 0.00028534 0.21461200 0.00000000 0.00000000 0.00000000 1.00000000
1 1 1 12 6
2010.00000000 0.00021592 -0.00005114 0.00000000 0.00000000 0.00000000 0.00000000
476.30000000 0.00187536 -0.00044836 0.00000000 0.00000000 0.00000000 0.00000000
154.40000000 0.01017420 -0.00242340 0.00000000 0.00000000 0.00000000 0.00000000
58.51000000 0.03998560 -0.00969826 0.00000000 0.00000000 0.00000000 0.00000000
24.40000000 0.11856300 -0.02909650 0.00000000 0.00000000 0.00000000 0.00000000
10.80000000 0.25181600 -0.06417260 0.00000000 0.00000000 0.00000000 0.00000000
4.91300000 0.36656500 -0.09450710 0.00000000 0.00000000 0.00000000 0.00000000
2.26900000 0.31617700 -0.09347000 0.00000000 0.00000000 0.00000000 0.00000000
1.04300000 0.10470000 0.05206110 1.00000000 0.00000000 0.00000000 0.00000000
0.43130000 0.00609862 0.37462400 0.00000000 1.00000000 0.00000000 0.00000000
0.17670000 0.00050208 0.50909700 0.00000000 0.00000000 1.00000000 0.00000000
0.07009000 -0.00002956 0.21511600 0.00000000 0.00000000 0.00000000 1.00000000
1 2 2 1 1
0.16600000 1.00000000
1 2 2 1 1
0.41800000 1.00000000
1 2 2 1 1
1.05400000 1.00000000
1 2 2 1 1
2.65600000 1.00000000
1 3 3 1 1
0.21900000 1.00000000
1 3 3 1 1
0.45000000 1.00000000
1 3 3 1 1
0.92300000 1.00000000
1 4 4 1 1
0.41200000 1.00000000
1 4 4 1 1
0.90300000 1.00000000
1 5 5 1 1
0.74500000 1.00000000
1 0 0 1 1
0.03350000 1.00000000
1 1 1 1 1
0.02530000 1.00000000
1 2 2 1 1
0.06240000 1.00000000
1 3 3 1 1
0.09500000 1.00000000
1 4 4 1 1
0.18400000 1.00000000
1 5 5 1 1
0.37200000 1.00000000
# SULFUR
S aug-cc-pV5Z
18
1 0 0 20 7
5481000.00000000 0.00000189 -0.00000052 0.00000015 0.00000000 0.00000000 0.00000000 0.00000000
820600.00000000 0.00001472 -0.00000407 0.00000118 0.00000000 0.00000000 0.00000000 0.00000000
186700.00000000 0.00007751 -0.00002141 0.00000622 0.00000000 0.00000000 0.00000000 0.00000000
52880.00000000 0.00032722 -0.00009045 0.00002624 0.00000000 0.00000000 0.00000000 0.00000000
17250.00000000 0.00119365 -0.00033008 0.00009590 0.00000000 0.00000000 0.00000000 0.00000000
6226.00000000 0.00388393 -0.00107782 0.00031268 0.00000000 0.00000000 0.00000000 0.00000000
2429.00000000 0.01153360 -0.00321874 0.00093632 0.00000000 0.00000000 0.00000000 0.00000000
1007.00000000 0.03127480 -0.00887217 0.00257790 0.00000000 0.00000000 0.00000000 0.00000000
439.50000000 0.07643870 -0.02237710 0.00654121 0.00000000 0.00000000 0.00000000 0.00000000
199.80000000 0.16270000 -0.05105770 0.01496300 0.00000000 0.00000000 0.00000000 0.00000000
93.92000000 0.27932800 -0.10022500 0.02989400 0.00000000 0.00000000 0.00000000 0.00000000
45.34000000 0.33314500 -0.15679500 0.04769460 0.00000000 0.00000000 0.00000000 0.00000000
22.15000000 0.20983600 -0.13974800 0.04495560 0.00000000 0.00000000 0.00000000 0.00000000
10.34000000 0.04159740 0.08100590 -0.02930090 0.00000000 0.00000000 0.00000000 0.00000000
5.11900000 -0.00045055 0.43088300 -0.16891600 0.00000000 0.00000000 0.00000000 0.00000000
2.55300000 0.00168855 0.48168800 -0.31101400 0.00000000 0.00000000 0.00000000 0.00000000
1.28200000 -0.00051724 0.15686200 -0.13649100 1.00000000 0.00000000 0.00000000 0.00000000
0.54500000 0.00018877 0.00788814 0.42319500 0.00000000 1.00000000 0.00000000 0.00000000
0.24110000 -0.00009977 0.00039353 0.61388800 0.00000000 0.00000000 1.00000000 0.00000000
0.10350000 0.00002090 0.00022376 0.20047300 0.00000000 0.00000000 0.00000000 1.00000000
1 1 1 12 6
2200.00000000 0.00023905 -0.00006086 0.00000000 0.00000000 0.00000000 0.00000000
521.40000000 0.00207686 -0.00053042 0.00000000 0.00000000 0.00000000 0.00000000
169.00000000 0.01123630 -0.00287915 0.00000000 0.00000000 0.00000000 0.00000000
64.05000000 0.04406900 -0.01143970 0.00000000 0.00000000 0.00000000 0.00000000
26.72000000 0.12916800 -0.03427640 0.00000000 0.00000000 0.00000000 0.00000000
11.83000000 0.26908300 -0.07358110 0.00000000 0.00000000 0.00000000 0.00000000
5.37800000 0.37861100 -0.10778200 0.00000000 0.00000000 0.00000000 0.00000000
2.48200000 0.29677900 -0.08797690 0.00000000 0.00000000 0.00000000 0.00000000
1.11600000 0.07796760 0.10826100 1.00000000 0.00000000 0.00000000 0.00000000
0.48480000 0.00205193 0.40708200 0.00000000 1.00000000 0.00000000 0.00000000
0.20060000 0.00143602 0.46899400 0.00000000 0.00000000 1.00000000 0.00000000
0.07951000 -0.00005960 0.18487700 0.00000000 0.00000000 0.00000000 1.00000000
1 2 2 1 1
0.20500000 1.00000000
1 2 2 1 1
0.51200000 1.00000000
1 2 2 1 1
1.28100000 1.00000000
1 2 2 1 1
3.20300000 1.00000000
1 3 3 1 1
0.25500000 1.00000000
1 3 3 1 1
0.52900000 1.00000000
1 3 3 1 1
1.09600000 1.00000000
1 4 4 1 1
0.46300000 1.00000000
1 4 4 1 1
1.07100000 1.00000000
1 5 5 1 1
0.87200000 1.00000000
1 0 0 1 1
0.04200000 1.00000000
1 1 1 1 1
0.02940000 1.00000000
1 2 2 1 1
0.07940000 1.00000000
1 3 3 1 1
0.11880000 1.00000000
1 4 4 1 1
0.22000000 1.00000000
1 5 5 1 1
0.47200000 1.00000000
# CHLORINE
Cl aug-cc-pV5Z
18
1 0 0 20 7
6410000.00000000 0.00000181 -0.00000051 0.00000015 0.00000000 0.00000000 0.00000000 0.00000000
959600.00000000 0.00001411 -0.00000396 0.00000120 0.00000000 0.00000000 0.00000000 0.00000000
218300.00000000 0.00007424 -0.00002081 0.00000630 0.00000000 0.00000000 0.00000000 0.00000000
61810.00000000 0.00031413 -0.00008812 0.00002664 0.00000000 0.00000000 0.00000000 0.00000000
20140.00000000 0.00114642 -0.00032174 0.00009742 0.00000000 0.00000000 0.00000000 0.00000000
7264.00000000 0.00373888 -0.00105277 0.00031836 0.00000000 0.00000000 0.00000000 0.00000000
2832.00000000 0.01109460 -0.00314183 0.00095238 0.00000000 0.00000000 0.00000000 0.00000000
1175.00000000 0.03011520 -0.00866363 0.00262430 0.00000000 0.00000000 0.00000000 0.00000000
512.60000000 0.07391450 -0.02193530 0.00668160 0.00000000 0.00000000 0.00000000 0.00000000
233.00000000 0.15825800 -0.05025840 0.01535950 0.00000000 0.00000000 0.00000000 0.00000000
109.50000000 0.27475300 -0.09954140 0.03094320 0.00000000 0.00000000 0.00000000 0.00000000
52.86000000 0.33406600 -0.15764700 0.05006380 0.00000000 0.00000000 0.00000000 0.00000000
25.84000000 0.21758900 -0.14602400 0.04897820 0.00000000 0.00000000 0.00000000 0.00000000
12.17000000 0.04572780 0.06922300 -0.02608070 0.00000000 0.00000000 0.00000000 0.00000000
6.03000000 -0.00013474 0.43041200 -0.17842600 0.00000000 0.00000000 0.00000000 0.00000000
3.01200000 0.00163933 0.49080200 -0.33232400 0.00000000 0.00000000 0.00000000 0.00000000
1.51100000 -0.00052221 0.15839000 -0.13200800 1.00000000 0.00000000 0.00000000 0.00000000
0.66040000 0.00018065 0.00839885 0.44055600 0.00000000 1.00000000 0.00000000 0.00000000
0.29260000 -0.00009993 0.00076848 0.61189100 0.00000000 0.00000000 1.00000000 0.00000000
0.12540000 0.00001922 0.00022715 0.19317200 0.00000000 0.00000000 0.00000000 1.00000000
1 1 1 12 6
2548.00000000 0.00023570 -0.00006354 0.00000000 0.00000000 0.00000000 0.00000000
603.70000000 0.00205158 -0.00055326 0.00000000 0.00000000 0.00000000 0.00000000
195.60000000 0.01115430 -0.00302795 0.00000000 0.00000000 0.00000000 0.00000000
74.15000000 0.04398160 -0.01206500 0.00000000 0.00000000 0.00000000 0.00000000
30.94000000 0.12999400 -0.03663480 0.00000000 0.00000000 0.00000000 0.00000000
13.69000000 0.27295900 -0.07907640 0.00000000 0.00000000 0.00000000 0.00000000
6.22900000 0.38369000 -0.11742200 0.00000000 0.00000000 0.00000000 0.00000000
2.87800000 0.29187000 -0.08609430 0.00000000 0.00000000 0.00000000 0.00000000
1.28200000 0.07044640 0.14030800 1.00000000 0.00000000 0.00000000 0.00000000
0.56410000 0.00128761 0.42233600 0.00000000 1.00000000 0.00000000 0.00000000
0.23480000 0.00182623 0.44636300 0.00000000 0.00000000 1.00000000 0.00000000
0.09312000 0.00001990 0.16663400 0.00000000 0.00000000 0.00000000 1.00000000
1 2 2 1 1
0.25000000 1.00000000
1 2 2 1 1
0.61800000 1.00000000
1 2 2 1 1
1.52900000 1.00000000
1 2 2 1 1
3.78100000 1.00000000
1 3 3 1 1
0.32000000 1.00000000
1 3 3 1 1
0.65600000 1.00000000
1 3 3 1 1
1.34500000 1.00000000
1 4 4 1 1
0.55600000 1.00000000
1 4 4 1 1
1.30200000 1.00000000
1 5 5 1 1
1.05300000 1.00000000
1 0 0 1 1
0.04790000 1.00000000
1 1 1 1 1
0.03480000 1.00000000
1 2 2 1 1
0.10030000 1.00000000
1 3 3 1 1
0.16400000 1.00000000
1 4 4 1 1
0.27700000 1.00000000
1 5 5 1 1
0.60700000 1.00000000
# ARGON
Ar aug-cc-pV5Z
18
1 0 0 20 7
7401000.00000000 0.00000175 -0.00000050 0.00000016 0.00000000 0.00000000 0.00000000 0.00000000
1108000.00000000 0.00001361 -0.00000387 0.00000121 0.00000000 0.00000000 0.00000000 0.00000000
252100.00000000 0.00007163 -0.00002034 0.00000636 0.00000000 0.00000000 0.00000000 0.00000000
71380.00000000 0.00030303 -0.00008609 0.00002689 0.00000000 0.00000000 0.00000000 0.00000000
23260.00000000 0.00110608 -0.00031444 0.00009834 0.00000000 0.00000000 0.00000000 0.00000000
8390.00000000 0.00360671 -0.00102841 0.00032129 0.00000000 0.00000000 0.00000000 0.00000000
3271.00000000 0.01071321 -0.00307267 0.00096200 0.00000000 0.00000000 0.00000000 0.00000000
1357.00000000 0.02910677 -0.00847532 0.00265245 0.00000000 0.00000000 0.00000000 0.00000000
592.00000000 0.07166011 -0.02152008 0.00677035 0.00000000 0.00000000 0.00000000 0.00000000
269.10000000 0.15414053 -0.04944932 0.01561727 0.00000000 0.00000000 0.00000000 0.00000000
126.50000000 0.27041707 -0.09877592 0.03171666 0.00000000 0.00000000 0.00000000 0.00000000
61.03000000 0.33485470 -0.15830822 0.05199742 0.00000000 0.00000000 0.00000000 0.00000000
29.86000000 0.22434631 -0.15140298 0.05247514 0.00000000 0.00000000 0.00000000 0.00000000
14.17000000 0.05000284 0.05824264 -0.02264147 0.00000000 0.00000000 0.00000000 0.00000000
7.02200000 0.00006459 0.42938305 -0.18606229 0.00000000 0.00000000 0.00000000 0.00000000
3.51100000 0.00168641 0.49908884 -0.35014547 0.00000000 0.00000000 0.00000000 0.00000000
1.75800000 -0.00058096 0.16027837 -0.12768281 1.00000000 0.00000000 0.00000000 0.00000000
0.78410000 0.00019670 0.00883960 0.45334533 0.00000000 1.00000000 0.00000000 0.00000000
0.34800000 -0.00011125 0.00113130 0.60988242 0.00000000 0.00000000 1.00000000 0.00000000
0.14910000 0.00002061 0.00022377 0.18809921 0.00000000 0.00000000 0.00000000 1.00000000
1 1 1 12 6
2927.00000000 0.00023199 -0.00006491 0.00000000 0.00000000 0.00000000 0.00000000
693.50000000 0.00202329 -0.00056531 0.00000000 0.00000000 0.00000000 0.00000000
224.70000000 0.01103401 -0.00310988 0.00000000 0.00000000 0.00000000 0.00000000
85.17000000 0.04383970 -0.01246964 0.00000000 0.00000000 0.00000000 0.00000000
35.53000000 0.13035904 -0.03822465 0.00000000 0.00000000 0.00000000 0.00000000
15.73000000 0.27574991 -0.08307918 0.00000000 0.00000000 0.00000000 0.00000000
7.16500000 0.38764330 -0.12459409 0.00000000 0.00000000 0.00000000 0.00000000
3.32200000 0.28740741 -0.08329713 0.00000000 0.00000000 0.00000000 0.00000000
1.47800000 0.06575812 0.16398246 1.00000000 0.00000000 0.00000000 0.00000000
0.65520000 0.00014739 0.43143123 0.00000000 1.00000000 0.00000000 0.00000000
0.27510000 0.00113879 0.42904059 0.00000000 0.00000000 1.00000000 0.00000000
0.10970000 -0.00025253 0.15400104 0.00000000 0.00000000 0.00000000 1.00000000
1 2 2 1 1
0.30900000 1.00000000
1 2 2 1 1
0.77000000 1.00000000
1 2 2 1 1
1.91700000 1.00000000
1 2 2 1 1
4.77600000 1.00000000
1 3 3 1 1
0.40800000 1.00000000
1 3 3 1 1
0.82500000 1.00000000
1 3 3 1 1
1.66800000 1.00000000
1 4 4 1 1
0.66500000 1.00000000
1 4 4 1 1
1.56200000 1.00000000
1 5 5 1 1
1.26400000 1.00000000
1 0 0 1 1
0.05380000 1.00000000
1 1 1 1 1
0.04020000 1.00000000
1 2 2 1 1
0.12100000 1.00000000
1 3 3 1 1
0.20900000 1.00000000
1 4 4 1 1
0.33400000 1.00000000
1 5 5 1 1
0.74200000 1.00000000
# GALLIUM
Ga aug-cc-pV5Z
16
1 0 0 26 8
108615220.00000000 0.00000024 -0.00000007 0.00000003 -0.00000001 0.00000000 0.00000000 0.00000000 0.00000000
16264540.00000000 0.00000186 -0.00000058 0.00000022 -0.00000005 0.00000000 0.00000000 0.00000000 0.00000000
3700111.60000000 0.00000980 -0.00000303 0.00000116 -0.00000027 0.00000000 0.00000000 0.00000000 0.00000000
1047169.10000000 0.00004152 -0.00001287 0.00000491 -0.00000114 0.00000000 0.00000000 0.00000000 0.00000000
341067.57000000 0.00015205 -0.00004714 0.00001798 -0.00000418 0.00000000 0.00000000 0.00000000 0.00000000
122771.54000000 0.00050077 -0.00015530 0.00005920 -0.00001378 0.00000000 0.00000000 0.00000000 0.00000000
47659.57800000 0.00151870 -0.00047180 0.00018010 -0.00004188 0.00000000 0.00000000 0.00000000 0.00000000
19633.35400000 0.00430250 -0.00134050 0.00051140 -0.00011902 0.00000000 0.00000000 0.00000000 0.00000000
8488.73470000 0.01145230 -0.00359550 0.00137400 -0.00031960 0.00000000 0.00000000 0.00000000 0.00000000
3823.13810000 0.02856400 -0.00910160 0.00348180 -0.00081070 0.00000000 0.00000000 0.00000000 0.00000000
1784.47550000 0.06574850 -0.02163600 0.00831690 -0.00193600 0.00000000 0.00000000 0.00000000 0.00000000
860.05305000 0.13528950 -0.04733650 0.01831800 -0.00427220 0.00000000 0.00000000 0.00000000 0.00000000
426.69867000 0.23455140 -0.09249970 0.03639030 -0.00849450 0.00000000 0.00000000 0.00000000 0.00000000
217.26161000 0.30783510 -0.15043510 0.06080830 -0.01427090 0.00000000 0.00000000 0.00000000 0.00000000
112.96987000 0.25299470 -0.17212270 0.07329390 -0.01726810 0.00000000 0.00000000 0.00000000 0.00000000
59.44944100 0.09601040 -0.04401790 0.01974160 -0.00477820 0.00000000 0.00000000 0.00000000 0.00000000
30.78225600 0.00978850 0.29738280 -0.16129700 0.03949270 0.00000000 0.00000000 0.00000000 0.00000000
16.42321200 0.00059120 0.52797480 -0.40219480 0.10272000 0.00000000 0.00000000 0.00000000 0.00000000
8.75788900 -0.00005540 0.30089050 -0.29272480 0.07735290 0.00000000 0.00000000 0.00000000 0.00000000
4.40962900 0.00001380 0.04588190 0.27069420 -0.08495650 0.00000000 0.00000000 0.00000000 0.00000000
2.24944900 -0.00006420 0.00128280 0.63597590 -0.22198340 0.00000000 0.00000000 0.00000000 0.00000000
1.12611500 0.00001690 0.00125880 0.37024890 -0.25320890 0.00000000 0.00000000 0.00000000 0.00000000
0.51548600 -0.00001160 -0.00020110 0.04028250 -0.03209540 1.00000000 0.00000000 0.00000000 0.00000000
0.24257800 0.00000586 0.00011730 -0.00155540 0.43100170 0.00000000 1.00000000 0.00000000 0.00000000
0.10708600 -0.00000229 -0.00004740 0.00055340 0.57776890 0.00000000 0.00000000 1.00000000 0.00000000
0.04698800 0.00000061 0.00001120 -0.00007790 0.18148420 0.00000000 0.00000000 0.00000000 1.00000000
1 1 1 17 7
32152.19000000 0.00002830 -0.00001070 0.00000170 0.00000000 0.00000000 0.00000000 0.00000000
7609.38420000 0.00025290 -0.00009580 0.00001580 0.00000000 0.00000000 0.00000000 0.00000000
2471.47440000 0.00146860 -0.00055820 0.00009080 0.00000000 0.00000000 0.00000000 0.00000000
946.06363000 0.00656270 -0.00250400 0.00041200 0.00000000 0.00000000 0.00000000 0.00000000
401.94711000 0.02380230 -0.00919960 0.00149840 0.00000000 0.00000000 0.00000000 0.00000000
183.64688000 0.07089450 -0.02799730 0.00462520 0.00000000 0.00000000 0.00000000 0.00000000
88.53326400 0.16763840 -0.06887460 0.01127130 0.00000000 0.00000000 0.00000000 0.00000000
44.27035500 0.29597540 -0.12738430 0.02132120 0.00000000 0.00000000 0.00000000 0.00000000
22.72308300 0.34886100 -0.15858890 0.02595230 0.00000000 0.00000000 0.00000000 0.00000000
11.82314100 0.21754960 -0.04249680 0.00663200 0.00000000 0.00000000 0.00000000 0.00000000
6.04213500 0.05205110 0.24414400 -0.05017040 0.00000000 0.00000000 0.00000000 0.00000000
3.03175400 0.00343780 0.44591110 -0.08429770 0.00000000 0.00000000 0.00000000 0.00000000
1.49336600 0.00098330 0.35295220 -0.09030230 0.00000000 0.00000000 0.00000000 0.00000000
0.70972700 0.00003910 0.10494460 0.01847270 1.00000000 0.00000000 0.00000000 0.00000000
0.24859300 0.00004490 0.00524990 0.31232250 0.00000000 1.00000000 0.00000000 0.00000000
0.09439500 -0.00001910 -0.00012190 0.53648160 0.00000000 0.00000000 1.00000000 0.00000000
0.03588700 0.00000530 0.00012630 0.28316500 0.00000000 0.00000000 0.00000000 1.00000000
1 2 2 12 4
1040.50460000 0.00008920 0.00000000 0.00000000 0.00000000
314.59714000 0.00086250 0.00000000 0.00000000 0.00000000
122.78760000 0.00500940 0.00000000 0.00000000 0.00000000
54.76036900 0.01996490 0.00000000 0.00000000 0.00000000
26.29894400 0.05832140 0.00000000 0.00000000 0.00000000
13.26344500 0.13168680 0.00000000 0.00000000 0.00000000
6.88506500 0.22186760 0.00000000 0.00000000 0.00000000
3.57952500 0.28250590 0.00000000 0.00000000 0.00000000
1.83156400 0.28319890 0.00000000 0.00000000 0.00000000
0.91290900 0.21582510 1.00000000 0.00000000 0.00000000
0.43534000 0.10524360 0.00000000 1.00000000 0.00000000
0.18851800 0.02072320 0.00000000 0.00000000 1.00000000
1 2 2 1 1
0.07580000 1.00000000
1 3 3 1 1
0.13400000 1.00000000
1 3 3 1 1
0.28260000 1.00000000
1 3 3 1 1
0.59600000 1.00000000
1 4 4 1 1
0.27500000 1.00000000
1 4 4 1 1
0.61460000 1.00000000
1 5 5 1 1
0.49860000 1.00000000
1 0 0 1 1
0.01730100 1.00000000
1 1 1 1 1
0.01105000 1.00000000
1 2 2 1 1
0.02600000 1.00000000
1 3 3 1 1
0.05110000 1.00000000
1 4 4 1 1
0.11400000 1.00000000
1 5 5 1 1
0.25400000 1.00000000
# GERMANIUM
Ge aug-cc-pV5Z
16
1 0 0 26 8
122001190.00000000 0.00000022 -0.00000007 0.00000003 -0.00000001 0.00000000 0.00000000 0.00000000 0.00000000
18257470.00000000 0.00000175 -0.00000054 0.00000021 -0.00000005 0.00000000 0.00000000 0.00000000 0.00000000
4150821.50000000 0.00000920 -0.00000286 0.00000110 -0.00000028 0.00000000 0.00000000 0.00000000 0.00000000
1174101.80000000 0.00003899 -0.00001213 0.00000467 -0.00000112 0.00000000 0.00000000 0.00000000 0.00000000
382309.15000000 0.00014280 -0.00004443 0.00001713 -0.00000439 0.00000000 0.00000000 0.00000000 0.00000000
137607.96000000 0.00047030 -0.00014640 0.00005640 -0.00001446 0.00000000 0.00000000 0.00000000 0.00000000
53419.24200000 0.00142670 -0.00044470 0.00017150 -0.00004396 0.00000000 0.00000000 0.00000000 0.00000000
22005.75600000 0.00404340 -0.00126370 0.00048720 -0.00012490 0.00000000 0.00000000 0.00000000 0.00000000
9513.84790000 0.01077320 -0.00339200 0.00130970 -0.00033580 0.00000000 0.00000000 0.00000000 0.00000000
4284.17560000 0.02692730 -0.00859790 0.00332320 -0.00085250 0.00000000 0.00000000 0.00000000 0.00000000
1999.16640000 0.06223740 -0.02049640 0.00795910 -0.00204240 0.00000000 0.00000000 0.00000000 0.00000000
963.24716000 0.12903820 -0.04505710 0.01760970 -0.00452450 0.00000000 0.00000000 0.00000000 0.00000000
477.80500000 0.22673120 -0.08879220 0.03525760 -0.00907440 0.00000000 0.00000000 0.00000000 0.00000000
243.31589000 0.30489030 -0.14662990 0.05976870 -0.01544830 0.00000000 0.00000000 0.00000000 0.00000000
126.63999000 0.26176620 -0.17431400 0.07474060 -0.01943380 0.00000000 0.00000000 0.00000000 0.00000000
66.78357900 0.10763480 -0.06116560 0.02778630 -0.00732890 0.00000000 0.00000000 0.00000000 0.00000000
34.41608400 0.01262340 0.27166900 -0.14728780 0.03964850 0.00000000 0.00000000 0.00000000 0.00000000
18.37281400 0.00039180 0.52802260 -0.39742020 0.11217960 0.00000000 0.00000000 0.00000000 0.00000000
9.80546100 0.00008120 0.32401380 -0.32056660 0.09356860 0.00000000 0.00000000 0.00000000 0.00000000
4.96940300 -0.00004890 0.05441770 0.23319680 -0.08064590 0.00000000 0.00000000 0.00000000 0.00000000
2.54862300 -0.00003170 0.00144630 0.64248900 -0.25011090 0.00000000 0.00000000 0.00000000 0.00000000
1.28459400 -0.00000109 0.00142480 0.39666840 -0.29780990 0.00000000 0.00000000 0.00000000 0.00000000
0.58335300 -0.00000297 -0.00028400 0.04476960 -0.02201710 1.00000000 0.00000000 0.00000000 0.00000000
0.29343900 0.00000185 0.00015850 -0.00260500 0.47231340 0.00000000 1.00000000 0.00000000 0.00000000
0.13267200 -0.00000054 -0.00006560 0.00093570 0.56922160 0.00000000 0.00000000 1.00000000 0.00000000
0.05923900 0.00000018 0.00001400 -0.00011330 0.16424980 0.00000000 0.00000000 0.00000000 1.00000000
1 1 1 17 7
32314.97000000 0.00003160 -0.00001220 0.00000240 0.00000000 0.00000000 0.00000000 0.00000000
7648.20020000 0.00028200 -0.00010840 0.00002140 0.00000000 0.00000000 0.00000000 0.00000000
2484.21140000 0.00163530 -0.00063110 0.00012430 0.00000000 0.00000000 0.00000000 0.00000000
951.00305000 0.00728640 -0.00282430 0.00055890 0.00000000 0.00000000 0.00000000 0.00000000
404.04833000 0.02629310 -0.01033170 0.00203830 0.00000000 0.00000000 0.00000000 0.00000000
184.60354000 0.07759430 -0.03121020 0.00620160 0.00000000 0.00000000 0.00000000 0.00000000
88.96412800 0.18036530 -0.07559540 0.01501060 0.00000000 0.00000000 0.00000000 0.00000000
44.44774200 0.30953540 -0.13629440 0.02741270 0.00000000 0.00000000 0.00000000 0.00000000
22.79907500 0.34547520 -0.15901500 0.03177960 0.00000000 0.00000000 0.00000000 0.00000000
11.83592800 0.19632900 -0.01498050 0.00092280 0.00000000 0.00000000 0.00000000 0.00000000
6.01129400 0.04090680 0.28682250 -0.06983420 0.00000000 0.00000000 0.00000000 0.00000000
2.99578400 0.00241970 0.46266560 -0.11196000 0.00000000 0.00000000 0.00000000 0.00000000
1.46957000 0.00080030 0.31685050 -0.09935650 0.00000000 0.00000000 0.00000000 0.00000000
0.69068100 -0.00001860 0.06853800 0.05773180 1.00000000 0.00000000 0.00000000 0.00000000
0.28616000 0.00004180 0.00190910 0.37395740 0.00000000 1.00000000 0.00000000 0.00000000
0.11774200 -0.00001980 0.00068000 0.51165530 0.00000000 0.00000000 1.00000000 0.00000000
0.04738500 0.00000470 -0.00007750 0.21535210 0.00000000 0.00000000 0.00000000 1.00000000
1 2 2 12 4
1226.79820000 0.00007630 0.00000000 0.00000000 0.00000000
371.23223000 0.00074250 0.00000000 0.00000000 0.00000000
144.89099000 0.00437560 0.00000000 0.00000000 0.00000000
64.60413000 0.01792570 0.00000000 0.00000000 0.00000000
31.03973700 0.05392530 0.00000000 0.00000000 0.00000000
15.64387000 0.12571910 0.00000000 0.00000000 0.00000000
8.12582200 0.21915660 0.00000000 0.00000000 0.00000000
4.23976200 0.28606620 0.00000000 0.00000000 0.00000000
2.18638600 0.28965040 0.00000000 0.00000000 0.00000000
1.10387100 0.21596980 1.00000000 0.00000000 0.00000000
0.53381100 0.09761640 0.00000000 1.00000000 0.00000000
0.23135500 0.01676540 0.00000000 0.00000000 1.00000000
1 2 2 1 1
0.09530000 1.00000000
1 3 3 1 1
0.16300000 1.00000000
1 3 3 1 1
0.32970000 1.00000000
1 3 3 1 1
0.67090000 1.00000000
1 4 4 1 1
0.31600000 1.00000000
1 4 4 1 1
0.70340000 1.00000000
1 5 5 1 1
0.58150000 1.00000000
1 0 0 1 1
0.02427400 1.00000000
1 1 1 1 1
0.01759300 1.00000000
1 2 2 1 1
0.03640000 1.00000000
1 3 3 1 1
0.07050000 1.00000000
1 4 4 1 1
0.14600000 1.00000000
1 5 5 1 1
0.32000000 1.00000000
# ARSENIC
As aug-cc-pV5Z
16
1 0 0 26 8
137507530.00000000 0.00000021 -0.00000007 0.00000003 -0.00000001 0.00000000 0.00000000 0.00000000 0.00000000
20515052.00000000 0.00000163 -0.00000051 0.00000020 -0.00000006 0.00000000 0.00000000 0.00000000 0.00000000
4648716.40000000 0.00000865 -0.00000270 0.00000105 -0.00000029 0.00000000 0.00000000 0.00000000 0.00000000
1311264.60000000 0.00003676 -0.00001147 0.00000447 -0.00000123 0.00000000 0.00000000 0.00000000 0.00000000
426185.86000000 0.00013488 -0.00004210 0.00001640 -0.00000452 0.00000000 0.00000000 0.00000000 0.00000000
153237.06000000 0.00044460 -0.00013880 0.00005404 -0.00001488 0.00000000 0.00000000 0.00000000 0.00000000
59459.40400000 0.00134880 -0.00042180 0.00016430 -0.00004527 0.00000000 0.00000000 0.00000000 0.00000000
24492.81200000 0.00382310 -0.00119840 0.00046690 -0.00012858 0.00000000 0.00000000 0.00000000 0.00000000
10590.25300000 0.01019080 -0.00321740 0.00125520 -0.00034580 0.00000000 0.00000000 0.00000000 0.00000000
4769.78410000 0.02550270 -0.00815980 0.00318690 -0.00087803 0.00000000 0.00000000 0.00000000 0.00000000
2226.36980000 0.05911040 -0.01948340 0.00764320 -0.00210730 0.00000000 0.00000000 0.00000000 0.00000000
1073.08620000 0.12328880 -0.04297870 0.01696690 -0.00468170 0.00000000 0.00000000 0.00000000 0.00000000
532.50059000 0.21917430 -0.08529870 0.03419090 -0.00945580 0.00000000 0.00000000 0.00000000 0.00000000
271.29755000 0.30136120 -0.14284020 0.05872870 -0.01629900 0.00000000 0.00000000 0.00000000 0.00000000
141.31195000 0.26948920 -0.17572820 0.07588560 -0.02121380 0.00000000 0.00000000 0.00000000 0.00000000
74.58443300 0.11912700 -0.07641270 0.03506140 -0.00989440 0.00000000 0.00000000 0.00000000 0.00000000
38.29833800 0.01569800 0.24665750 -0.13386230 0.03863790 0.00000000 0.00000000 0.00000000 0.00000000
20.46913000 0.00020470 0.52538240 -0.39136340 0.11888930 0.00000000 0.00000000 0.00000000 0.00000000
10.93957800 0.00022360 0.34597240 -0.34628200 0.10889900 0.00000000 0.00000000 0.00000000 0.00000000
5.59036700 -0.00011680 0.06395330 0.19413270 -0.07220790 0.00000000 0.00000000 0.00000000 0.00000000
2.88285900 0.00000419 0.00182990 0.64519860 -0.27180000 0.00000000 0.00000000 0.00000000 0.00000000
1.46608600 -0.00002167 0.00156450 0.42348130 -0.33716620 0.00000000 0.00000000 0.00000000 0.00000000
0.67483900 0.00000804 -0.00034470 0.05165530 -0.01395500 1.00000000 0.00000000 0.00000000 0.00000000
0.34639900 -0.00000390 0.00017840 -0.00282610 0.49921120 0.00000000 1.00000000 0.00000000 0.00000000
0.15928900 0.00000176 -0.00007883 0.00120780 0.56392840 0.00000000 0.00000000 1.00000000 0.00000000
0.07210900 -0.00000035 0.00001558 -0.00012428 0.15398550 0.00000000 0.00000000 0.00000000 1.00000000
1 1 1 17 7
34166.16100000 0.00003220 -0.00001260 0.00000280 0.00000000 0.00000000 0.00000000 0.00000000
8086.56080000 0.00028680 -0.00011190 0.00002490 0.00000000 0.00000000 0.00000000 0.00000000
2626.51140000 0.00166330 -0.00065160 0.00014510 0.00000000 0.00000000 0.00000000 0.00000000
1005.39500000 0.00741250 -0.00291730 0.00065040 0.00000000 0.00000000 0.00000000 0.00000000
427.12735000 0.02675120 -0.01067380 0.00238180 0.00000000 0.00000000 0.00000000 0.00000000
195.15113000 0.07889440 -0.03224550 0.00722070 0.00000000 0.00000000 0.00000000 0.00000000
94.05430800 0.18299160 -0.07797310 0.01753180 0.00000000 0.00000000 0.00000000 0.00000000
46.99988000 0.31249410 -0.14010380 0.03174140 0.00000000 0.00000000 0.00000000 0.00000000
24.11745700 0.34453220 -0.16071320 0.03654490 0.00000000 0.00000000 0.00000000 0.00000000
12.51998200 0.19164360 -0.00767030 -0.00160240 0.00000000 0.00000000 0.00000000 0.00000000
6.35732500 0.03871360 0.30079830 -0.08246440 0.00000000 0.00000000 0.00000000 0.00000000
3.16805200 0.00224180 0.47158780 -0.13443720 0.00000000 0.00000000 0.00000000 0.00000000
1.55348100 0.00072090 0.30320640 -0.10516860 0.00000000 0.00000000 0.00000000 0.00000000
0.71032500 -0.00004340 0.05434640 0.10005870 1.00000000 0.00000000 0.00000000 0.00000000
0.32095500 0.00004340 -0.00021780 0.41389930 0.00000000 1.00000000 0.00000000 0.00000000
0.13935700 -0.00002080 0.00094540 0.47845530 0.00000000 0.00000000 1.00000000 0.00000000
0.05841000 0.00000520 -0.00023010 0.17147690 0.00000000 0.00000000 0.00000000 1.00000000
1 2 2 12 4
1424.45060000 0.00006660 0.00000000 0.00000000 0.00000000
431.06676000 0.00065370 0.00000000 0.00000000 0.00000000
168.12864000 0.00390410 0.00000000 0.00000000 0.00000000
74.86672400 0.01639190 0.00000000 0.00000000 0.00000000
35.94585500 0.05062320 0.00000000 0.00000000 0.00000000
18.09847400 0.12110210 0.00000000 0.00000000 0.00000000
9.40578000 0.21681690 0.00000000 0.00000000 0.00000000
4.92390400 0.28874520 0.00000000 0.00000000 0.00000000
2.55649300 0.29477690 0.00000000 0.00000000 0.00000000
1.30423300 0.21559980 1.00000000 0.00000000 0.00000000
0.63711800 0.09175750 0.00000000 1.00000000 0.00000000
0.27579500 0.01430220 0.00000000 0.00000000 1.00000000
1 2 2 1 1
0.11530000 1.00000000
1 3 3 1 1
0.19600000 1.00000000
1 3 3 1 1
0.38590000 1.00000000
1 3 3 1 1
0.75990000 1.00000000
1 4 4 1 1
0.37000000 1.00000000
1 4 4 1 1
0.80920000 1.00000000
1 5 5 1 1
0.67730000 1.00000000
1 0 0 1 1
0.02941800 1.00000000
1 1 1 1 1
0.02204300 1.00000000
1 2 2 1 1
0.04880000 1.00000000
1 3 3 1 1
0.08990000 1.00000000
1 4 4 1 1
0.16550000 1.00000000
1 5 5 1 1
0.36680000 1.00000000
# SELENIUM
Se aug-cc-pV5Z
16
1 0 0 26 8
154432250.00000000 0.00000019 -0.00000006 0.00000002 -0.00000001 0.00000000 0.00000000 0.00000000 0.00000000
23129212.00000000 0.00000151 -0.00000047 0.00000019 -0.00000005 0.00000000 0.00000000 0.00000000 0.00000000
5261792.90000000 0.00000796 -0.00000249 0.00000098 -0.00000029 0.00000000 0.00000000 0.00000000 0.00000000
1488816.70000000 0.00003375 -0.00001056 0.00000415 -0.00000121 0.00000000 0.00000000 0.00000000 0.00000000
484656.56000000 0.00012372 -0.00003873 0.00001524 -0.00000446 0.00000000 0.00000000 0.00000000 0.00000000
174270.63000000 0.00040839 -0.00012786 0.00005031 -0.00001471 0.00000000 0.00000000 0.00000000 0.00000000
67529.09000000 0.00124310 -0.00038980 0.00015346 -0.00004487 0.00000000 0.00000000 0.00000000 0.00000000
27750.83700000 0.00353890 -0.00111230 0.00043780 -0.00012799 0.00000000 0.00000000 0.00000000 0.00000000
11964.21600000 0.00948220 -0.00300070 0.00118270 -0.00034570 0.00000000 0.00000000 0.00000000 0.00000000
5370.71480000 0.02389010 -0.00765630 0.00302080 -0.00088340 0.00000000 0.00000000 0.00000000 0.00000000
2497.31940000 0.05587570 -0.01842210 0.00729920 -0.00213630 0.00000000 0.00000000 0.00000000 0.00000000
1198.76790000 0.11791040 -0.04101840 0.01635280 -0.00478920 0.00000000 0.00000000 0.00000000 0.00000000
592.58026000 0.21279620 -0.08230260 0.03329620 -0.00977580 0.00000000 0.00000000 0.00000000 0.00000000
300.97708000 0.29893040 -0.13988400 0.05801390 -0.01708770 0.00000000 0.00000000 0.00000000 0.00000000
156.46024000 0.27656510 -0.17703370 0.07702330 -0.02286560 0.00000000 0.00000000 0.00000000 0.00000000
82.47608600 0.12929410 -0.08877610 0.04110650 -0.01230280 0.00000000 0.00000000 0.00000000 0.00000000
42.27088700 0.01858750 0.22515370 -0.12257820 0.03752540 0.00000000 0.00000000 0.00000000 0.00000000
22.63022000 0.00007730 0.52071710 -0.38533970 0.12443420 0.00000000 0.00000000 0.00000000 0.00000000
12.12237400 0.00034270 0.36450930 -0.36750730 0.12311950 0.00000000 0.00000000 0.00000000 0.00000000
6.24917000 -0.00017530 0.07361690 0.15743400 -0.06243300 0.00000000 0.00000000 0.00000000 0.00000000
3.24267800 0.00003570 0.00235400 0.64408720 -0.28948340 0.00000000 0.00000000 0.00000000 0.00000000
1.66636200 -0.00004065 0.00169470 0.44822090 -0.37443990 0.00000000 0.00000000 0.00000000 0.00000000
0.78726400 0.00001819 -0.00039450 0.05999890 -0.00953280 1.00000000 0.00000000 0.00000000 0.00000000
0.40297200 -0.00000883 0.00018307 -0.00219790 0.52692250 0.00000000 1.00000000 0.00000000 0.00000000
0.18709600 0.00000375 -0.00008751 0.00131780 0.55925390 0.00000000 0.00000000 1.00000000 0.00000000
0.08470600 -0.00000078 0.00001559 -0.00008922 0.14330280 0.00000000 0.00000000 0.00000000 1.00000000
1 1 1 17 7
36511.33700000 0.00003200 -0.00001270 0.00000310 0.00000000 0.00000000 0.00000000 0.00000000
8640.55100000 0.00028540 -0.00011300 0.00002730 0.00000000 0.00000000 0.00000000 0.00000000
2805.69110000 0.00165670 -0.00065820 0.00015930 0.00000000 0.00000000 0.00000000 0.00000000
1073.49610000 0.00739550 -0.00295280 0.00071360 0.00000000 0.00000000 0.00000000 0.00000000
455.77475000 0.02675430 -0.01082890 0.00262600 0.00000000 0.00000000 0.00000000 0.00000000
208.09432000 0.07909890 -0.03281240 0.00796670 0.00000000 0.00000000 0.00000000 0.00000000
100.23111000 0.18379670 -0.07950700 0.01944400 0.00000000 0.00000000 0.00000000 0.00000000
50.07352200 0.31380410 -0.14302740 0.03513280 0.00000000 0.00000000 0.00000000 0.00000000
25.70026200 0.34436500 -0.16277870 0.04040280 0.00000000 0.00000000 0.00000000 0.00000000
13.34679200 0.18985910 -0.00429830 -0.00339690 0.00000000 0.00000000 0.00000000 0.00000000
6.78705100 0.03791930 0.30918290 -0.09209990 0.00000000 0.00000000 0.00000000 0.00000000
3.39165400 0.00217810 0.47760130 -0.15350900 0.00000000 0.00000000 0.00000000 0.00000000
1.67032700 0.00065900 0.29285260 -0.10587050 0.00000000 0.00000000 0.00000000 0.00000000
0.75259900 -0.00005240 0.04664190 0.15280370 1.00000000 0.00000000 0.00000000 0.00000000
0.34681300 0.00003570 -0.00072780 0.43738130 0.00000000 1.00000000 0.00000000 0.00000000
0.15185500 -0.00002220 0.00126660 0.43993060 0.00000000 0.00000000 1.00000000 0.00000000
0.06385600 0.00000370 -0.00015320 0.14758170 0.00000000 0.00000000 0.00000000 1.00000000
1 2 2 12 4
1635.06630000 0.00005910 0.00000000 0.00000000 0.00000000
494.67266000 0.00058400 0.00000000 0.00000000 0.00000000
192.84388000 0.00352560 0.00000000 0.00000000 0.00000000
85.78219500 0.01511270 0.00000000 0.00000000 0.00000000
41.14996600 0.04784460 0.00000000 0.00000000 0.00000000
20.67817000 0.11743450 0.00000000 0.00000000 0.00000000
10.72638600 0.21590740 0.00000000 0.00000000 0.00000000
5.61245400 0.29292160 0.00000000 0.00000000 0.00000000
2.92037600 0.30008640 0.00000000 0.00000000 0.00000000
1.49818400 0.21367190 1.00000000 0.00000000 0.00000000
0.73599900 0.08498330 0.00000000 1.00000000 0.00000000
0.31600400 0.01180120 0.00000000 0.00000000 1.00000000
1 2 2 1 1
0.13310000 1.00000000
1 3 3 1 1
0.21000000 1.00000000
1 3 3 1 1
0.42110000 1.00000000
1 3 3 1 1
0.84420000 1.00000000
1 4 4 1 1
0.38500000 1.00000000
1 4 4 1 1
0.86590000 1.00000000
1 5 5 1 1
0.72350000 1.00000000
1 0 0 1 1
0.03393500 1.00000000
1 1 1 1 1
0.02497500 1.00000000
1 2 2 1 1
0.05480000 1.00000000
1 3 3 1 1
0.09920000 1.00000000
1 4 4 1 1
0.18300000 1.00000000
1 5 5 1 1
0.40200000 1.00000000
# BROMINE
Br aug-cc-pV5Z
16
1 0 0 26 8
165735150.00000000 0.00000019 -0.00000006 0.00000002 -0.00000001 0.00000000 0.00000000 0.00000000 0.00000000
24774379.00000000 0.00000149 -0.00000047 0.00000019 -0.00000006 0.00000000 0.00000000 0.00000000 0.00000000
5628202.00000000 0.00000788 -0.00000247 0.00000098 -0.00000030 0.00000000 0.00000000 0.00000000 0.00000000
1591899.70000000 0.00003339 -0.00001048 0.00000416 -0.00000128 0.00000000 0.00000000 0.00000000 0.00000000
518263.80000000 0.00012231 -0.00003840 0.00001526 -0.00000468 0.00000000 0.00000000 0.00000000 0.00000000
186490.92000000 0.00040321 -0.00012660 0.00005031 -0.00001542 0.00000000 0.00000000 0.00000000 0.00000000
72332.49300000 0.00122564 -0.00038545 0.00015325 -0.00004697 0.00000000 0.00000000 0.00000000 0.00000000
29761.13500000 0.00348235 -0.00109761 0.00043637 -0.00013372 0.00000000 0.00000000 0.00000000 0.00000000
12851.71200000 0.00930856 -0.00295379 0.00117580 -0.00036049 0.00000000 0.00000000 0.00000000 0.00000000
5780.94300000 0.02338830 -0.00751460 0.00299460 -0.00091798 0.00000000 0.00000000 0.00000000 0.00000000
2695.00980000 0.05455300 -0.01802300 0.00721190 -0.00221290 0.00000000 0.00000000 0.00000000 0.00000000
1297.66040000 0.11494790 -0.04002550 0.01611510 -0.00494730 0.00000000 0.00000000 0.00000000 0.00000000
643.63493000 0.20792250 -0.08029190 0.03279430 -0.01009510 0.00000000 0.00000000 0.00000000 0.00000000
327.95194000 0.29515960 -0.13721660 0.05743090 -0.01773240 0.00000000 0.00000000 0.00000000 0.00000000
170.92262000 0.27987660 -0.17694390 0.07761870 -0.02416530 0.00000000 0.00000000 0.00000000 0.00000000
90.25014100 0.13697520 -0.09770330 0.04564640 -0.01431800 0.00000000 0.00000000 0.00000000 0.00000000
46.29246700 0.02121540 0.20676330 -0.11311710 0.03628120 0.00000000 0.00000000 0.00000000 0.00000000
24.84866100 -0.00002540 0.51484190 -0.37955960 0.12865520 0.00000000 0.00000000 0.00000000 0.00000000
13.34713700 0.00045700 0.37992060 -0.38514940 0.13568880 0.00000000 0.00000000 0.00000000 0.00000000
6.94825800 -0.00023480 0.08301280 0.12368510 -0.05167640 0.00000000 0.00000000 0.00000000 0.00000000
3.62507500 0.00006858 0.00321570 0.64061380 -0.30307240 0.00000000 0.00000000 0.00000000 0.00000000
1.88215300 -0.00006116 0.00171290 0.47074360 -0.40738380 0.00000000 0.00000000 0.00000000 0.00000000
0.91082200 0.00002905 -0.00038970 0.06907320 -0.00903930 1.00000000 0.00000000 0.00000000 0.00000000
0.46395700 -0.00001366 0.00015530 -0.00130600 0.54552490 0.00000000 1.00000000 0.00000000 0.00000000
0.21693300 0.00000573 -0.00008575 0.00141480 0.55826500 0.00000000 0.00000000 1.00000000 0.00000000
0.09840600 -0.00000120 0.00001312 -0.00005245 0.13789010 0.00000000 0.00000000 0.00000000 1.00000000
1 1 1 17 7
39391.53000000 0.00003120 -0.00001250 0.00000320 0.00000000 0.00000000 0.00000000 0.00000000
9325.22250000 0.00027800 -0.00011160 0.00002880 0.00000000 0.00000000 0.00000000 0.00000000
3028.99430000 0.00161380 -0.00064990 0.00016840 0.00000000 0.00000000 0.00000000 0.00000000
1159.51450000 0.00720490 -0.00291590 0.00075430 0.00000000 0.00000000 0.00000000 0.00000000
492.68131000 0.02608730 -0.01070090 0.00278010 0.00000000 0.00000000 0.00000000 0.00000000
225.17451000 0.07729710 -0.03249510 0.00844620 0.00000000 0.00000000 0.00000000 0.00000000
108.59326000 0.18047750 -0.07911230 0.02073760 0.00000000 0.00000000 0.00000000 0.00000000
54.33607900 0.31061260 -0.14352520 0.03775420 0.00000000 0.00000000 0.00000000 0.00000000
27.93665000 0.34542970 -0.16582480 0.04420620 0.00000000 0.00000000 0.00000000 0.00000000
14.53962600 0.19485150 -0.01065910 -0.00217750 0.00000000 0.00000000 0.00000000 0.00000000
7.42130700 0.04038600 0.30506620 -0.09795300 0.00000000 0.00000000 0.00000000 0.00000000
3.73038900 0.00230910 0.48135630 -0.16926560 0.00000000 0.00000000 0.00000000 0.00000000
1.85412700 0.00067150 0.29427690 -0.11174900 0.00000000 0.00000000 0.00000000 0.00000000
0.84533700 -0.00007170 0.04670190 0.17844220 1.00000000 0.00000000 0.00000000 0.00000000
0.39215200 0.00003590 -0.00025850 0.44996580 0.00000000 1.00000000 0.00000000 0.00000000
0.17276700 -0.00002790 0.00147790 0.42155970 0.00000000 0.00000000 1.00000000 0.00000000
0.07290800 0.00000310 -0.00005130 0.13503800 0.00000000 0.00000000 0.00000000 1.00000000
1 2 2 12 4
1850.63540000 0.00005380 0.00000000 0.00000000 0.00000000
557.07125000 0.00054020 0.00000000 0.00000000 0.00000000
216.48687000 0.00330120 0.00000000 0.00000000 0.00000000
96.13885000 0.01435510 0.00000000 0.00000000 0.00000000
46.12638000 0.04611680 0.00000000 0.00000000 0.00000000
23.20116400 0.11478730 0.00000000 0.00000000 0.00000000
12.05592600 0.21453690 0.00000000 0.00000000 0.00000000
6.32554500 0.29531310 0.00000000 0.00000000 0.00000000
3.30492200 0.30409380 0.00000000 0.00000000 0.00000000
1.70425300 0.21213150 1.00000000 0.00000000 0.00000000
0.83994000 0.07978040 0.00000000 1.00000000 0.00000000
0.35695300 0.01007360 0.00000000 0.00000000 1.00000000
1 2 2 1 1
0.15200000 1.00000000
1 3 3 1 1
0.25500000 1.00000000
1 3 3 1 1
0.49550000 1.00000000
1 3 3 1 1
0.96270000 1.00000000
1 4 4 1 1
0.43900000 1.00000000
1 4 4 1 1
0.97680000 1.00000000
1 5 5 1 1
0.81930000 1.00000000
1 0 0 1 1
0.03910600 1.00000000
1 1 1 1 1
0.02905200 1.00000000
1 2 2 1 1
0.07810000 1.00000000
1 3 3 1 1
0.13880000 1.00000000
1 4 4 1 1
0.21900000 1.00000000
1 5 5 1 1
0.49100000 1.00000000
# KRYPTON
Kr aug-cc-pV5Z
16
1 0 0 26 8
182822090.00000000 0.00000018 -0.00000057 0.00000002 -0.00000001 0.00000000 0.00000000 0.00000000 0.00000000
27356156.00000000 0.00000142 -0.00000045 0.00000018 -0.00000006 0.00000000 0.00000000 0.00000000 0.00000000
6221170.40000000 0.00000746 -0.00000235 0.00000094 -0.00000030 0.00000000 0.00000000 0.00000000 0.00000000
1760277.90000000 0.00003159 -0.00000994 0.00000399 -0.00000127 0.00000000 0.00000000 0.00000000 0.00000000
573193.82000000 0.00011575 -0.00003640 0.00001462 -0.00000466 0.00000000 0.00000000 0.00000000 0.00000000
206258.45000000 0.00038150 -0.00012010 0.00004819 -0.00001535 0.00000000 0.00000000 0.00000000 0.00000000
80026.66900000 0.00115900 -0.00036540 0.00014670 -0.00004674 0.00000000 0.00000000 0.00000000 0.00000000
32939.08400000 0.00329340 -0.00104070 0.00041770 -0.00013302 0.00000000 0.00000000 0.00000000 0.00000000
14222.63300000 0.00881610 -0.00280380 0.00112670 -0.00035906 0.00000000 0.00000000 0.00000000 0.00000000
6393.07070000 0.02221800 -0.00715090 0.00287690 -0.00091650 0.00000000 0.00000000 0.00000000 0.00000000
2976.45380000 0.05208810 -0.01722040 0.00695490 -0.00221840 0.00000000 0.00000000 0.00000000 0.00000000
1430.52540000 0.11063560 -0.03848000 0.01563650 -0.00498830 0.00000000 0.00000000 0.00000000 0.00000000
707.92621000 0.20253260 -0.07786280 0.03208010 -0.01026610 0.00000000 0.00000000 0.00000000 0.00000000
359.84847000 0.29263500 -0.13474230 0.05686890 -0.01824450 0.00000000 0.00000000 0.00000000 0.00000000
187.14965000 0.28512240 -0.17761480 0.07848450 -0.02541100 0.00000000 0.00000000 0.00000000 0.00000000
98.63452300 0.14550640 -0.10684130 0.05033980 -0.01639310 0.00000000 0.00000000 0.00000000 0.00000000
50.54786900 0.02399390 0.18961320 -0.10427420 0.03469770 0.00000000 0.00000000 0.00000000 0.00000000
27.16700400 -0.00009490 0.50918710 -0.37437610 0.13212830 0.00000000 0.00000000 0.00000000 0.00000000
14.61509800 0.00055780 0.39398590 -0.40111310 0.14709250 0.00000000 0.00000000 0.00000000 0.00000000
7.65135200 -0.00028700 0.09190320 0.09683880 -0.04182160 0.00000000 0.00000000 0.00000000 0.00000000
3.99726300 0.00009660 0.00391950 0.64287760 -0.31952400 0.00000000 0.00000000 0.00000000 0.00000000
2.08585300 -0.00007840 0.00174960 0.48606000 -0.43632860 0.00000000 0.00000000 0.00000000 0.00000000
1.01479700 0.00003877 -0.00042580 0.07334560 0.00429110 1.00000000 0.00000000 0.00000000 0.00000000
0.51978800 -0.00001822 0.00015290 -0.00100770 0.56455580 0.00000000 1.00000000 0.00000000 0.00000000
0.24510300 0.00000763 -0.00009381 0.00160870 0.55028450 0.00000000 0.00000000 1.00000000 0.00000000
0.11189600 -0.00000159 0.00001326 -0.00004393 0.12977100 0.00000000 0.00000000 0.00000000 1.00000000
1 1 1 17 7
42993.05600000 0.00002970 -0.00001210 0.00000330 0.00000000 0.00000000 0.00000000 0.00000000
10173.72300000 0.00026510 -0.00010780 0.00002930 0.00000000 0.00000000 0.00000000 0.00000000
3303.10570000 0.00154160 -0.00062900 0.00017130 0.00000000 0.00000000 0.00000000 0.00000000
1263.54000000 0.00690650 -0.00283230 0.00076950 0.00000000 0.00000000 0.00000000 0.00000000
536.36546000 0.02513970 -0.01044620 0.00285140 0.00000000 0.00000000 0.00000000 0.00000000
244.87617000 0.07501240 -0.03194000 0.00872040 0.00000000 0.00000000 0.00000000 0.00000000
117.99117000 0.17674330 -0.07845990 0.02161810 0.00000000 0.00000000 0.00000000 0.00000000
59.02124800 0.30751350 -0.14397190 0.03980240 0.00000000 0.00000000 0.00000000 0.00000000
30.35606700 0.34706440 -0.16917030 0.04747750 0.00000000 0.00000000 0.00000000 0.00000000
15.81997700 0.20028020 -0.01759660 -0.00047730 0.00000000 0.00000000 0.00000000 0.00000000
8.10458000 0.04305080 0.30026490 -0.10218910 0.00000000 0.00000000 0.00000000 0.00000000
4.09796400 0.00247720 0.48476610 -0.18236110 0.00000000 0.00000000 0.00000000 0.00000000
2.05606100 0.00067890 0.29672480 -0.11733630 0.00000000 0.00000000 0.00000000 0.00000000
0.95214500 -0.00008210 0.04745330 0.19542440 1.00000000 0.00000000 0.00000000 0.00000000
0.44477400 0.00004690 -0.00047280 0.45901760 0.00000000 1.00000000 0.00000000 0.00000000
0.19749600 -0.00002210 0.00092530 0.40961740 0.00000000 0.00000000 1.00000000 0.00000000
0.08382300 0.00000580 -0.00018470 0.12597150 0.00000000 0.00000000 0.00000000 1.00000000
1 2 2 12 4
2067.43600000 0.00004960 0.00000000 0.00000000 0.00000000
625.69371000 0.00049440 0.00000000 0.00000000 0.00000000
243.94679000 0.00302650 0.00000000 0.00000000 0.00000000
108.42373000 0.01334610 0.00000000 0.00000000 0.00000000
52.00521600 0.04378690 0.00000000 0.00000000 0.00000000
26.11540500 0.11143880 0.00000000 0.00000000 0.00000000
13.54674800 0.21303410 0.00000000 0.00000000 0.00000000
7.10581000 0.29792410 0.00000000 0.00000000 0.00000000
3.72155400 0.30796600 0.00000000 0.00000000 0.00000000
1.92912000 0.21107750 1.00000000 0.00000000 0.00000000
0.95582600 0.07632610 0.00000000 1.00000000 0.00000000
0.40519700 0.00917330 0.00000000 0.00000000 1.00000000
1 2 2 1 1
0.17410000 1.00000000
1 3 3 1 1
0.31500000 1.00000000
1 3 3 1 1
0.58700000 1.00000000
1 3 3 1 1
1.09400000 1.00000000
1 4 4 1 1
0.50100000 1.00000000
1 4 4 1 1
1.10400000 1.00000000
1 5 5 1 1
0.93030000 1.00000000
1 0 0 1 1
0.04427700 1.00000000
1 1 1 1 1
0.03312900 1.00000000
1 2 2 1 1
0.10140000 1.00000000
1 3 3 1 1
0.17840000 1.00000000
1 4 4 1 1
0.25500000 1.00000000
1 5 5 1 1
0.58000000 1.00000000
# BASIS="IGLO-II"
#W. Kutzelnigg, U. Fleischer, M. Schindler, The IGLO-Method: Ab Initio
#Calculation and Interpretation of NMR Chemical Shifts and Magnetic
#Susceptibilities, Springer-Verlag, Heidelberg, 1990, vol. 23.
#
# HYDROGEN (5s,1p) -> [3s,1p]
H IGLO-II
4
1 0 0 3 1
33.64440000 0.00612000
5.05796000 0.04575000
1.14680000 0.20572000
1 0 0 1 1
0.32114400 1.00000000
1 0 0 1 1
0.10130900 1.00000000
1 1 1 1 1
0.65000000 1.00000000
# BORON (9s,5p,1d) -> [5s,4p,1d]
B IGLO-II
10
1 0 0 5 1
2796.60350000 0.00128223
420.86799000 0.00976641
96.91586600 0.04745255
28.10305800 0.16028625
9.37843840 0.36191858
1 0 0 1 1
3.42809720 1.00000000
1 0 0 1 1
1.33539380 1.00000000
1 0 0 1 1
0.32384228 1.00000000
1 0 0 1 1
0.10202139 1.00000000
1 1 1 2 1
11.29072000 0.01444998
2.42571240 0.08829204
1 1 1 1 1
0.68564974 1.00000000
1 1 1 1 1
0.21569117 1.00000000
1 1 1 1 1
0.07010236 1.00000000
1 2 2 1 1
0.70000000 1.00000000
# CARBON (9s,5p,1d) -> [5s,4p,1d]
C IGLO-II
10
1 0 0 5 1
4240.30980000 0.00121522
637.77827000 0.00927316
146.74534000 0.04527924
42.53142800 0.15492334
14.18480400 0.35808349
1 0 0 1 1
5.17569430 1.00000000
1 0 0 1 1
2.00725310 1.00000000
1 0 0 1 1
0.49677422 1.00000000
1 0 0 1 1
0.15348718 1.00000000
1 1 1 2 1
18.09914400 0.01476051
3.97691450 0.09164935
1 1 1 1 1
1.14507680 1.00000000
1 1 1 1 1
0.36188831 1.00000000
1 1 1 1 1
0.11460548 1.00000000
1 2 2 1 1
1.00000000 1.00000000
# NITROGEN (9s,5p,1d) -> [5s,4p,1d]
N IGLO-II
10
1 0 0 5 1
6024.27360000 0.00116038
906.59577000 0.00885007
208.44780000 0.04350415
60.10368300 0.15154374
19.97334800 0.35487068
1 0 0 1 1
7.33419850 1.00000000
1 0 0 1 1
2.89381940 1.00000000
1 0 0 1 1
0.70806350 1.00000000
1 0 0 1 1
0.21581223 1.00000000
1 1 1 2 1
26.36260900 0.01490106
5.87773430 0.09333825
1 1 1 1 1
1.71678920 1.00000000
1 1 1 1 1
0.54594357 1.00000000
1 1 1 1 1
0.16994634 1.00000000
1 2 2 1 1
1.00000000 1.00000000
# OXYGEN (9s,5p,1d) -> [5s,4p,1d]
O IGLO-II
10
1 0 0 5 1
8046.15900000 0.00113460
1211.98490000 0.00863654
279.52491000 0.04229787
80.93299600 0.14760311
26.93427000 0.35147639
1 0 0 1 1
9.83933200 1.00000000
1 0 0 1 1
3.83403740 1.00000000
1 0 0 1 1
0.95681143 1.00000000
1 0 0 1 1
0.28899604 1.00000000
1 1 1 2 1
34.90661400 0.01561769
7.84656390 0.09828103
1 1 1 1 1
2.30498550 1.00000000
1 1 1 1 1
0.72205670 1.00000000
1 1 1 1 1
0.21525878 1.00000000
1 2 2 1 1
1.00000000 1.00000000
# FLUORINE (9s,5p,1d) -> [5s,4p,1d]
F IGLO-II
10
1 0 0 5 1
10255.86300000 0.00112926
1545.55750000 0.00858680
357.06977000 0.04195714
103.63143000 0.14649137
34.50261600 0.35191132
1 0 0 1 1
12.54609500 1.00000000
1 0 0 1 1
4.83183280 1.00000000
1 0 0 1 1
1.23312350 1.00000000
1 0 0 1 1
0.36996157 1.00000000
1 1 1 2 1
44.60800700 0.01624853
10.09667300 0.10219615
1 1 1 1 1
2.98488130 1.00000000
1 1 1 1 1
0.93222839 1.00000000
1 1 1 1 1
0.27221117 1.00000000
1 2 2 1 1
1.00000000 1.00000000
# ALUMINUM (11s,6p,2d) -> [7s,6p,2d]
AL IGLO-II
15
1 0 0 5 1
23491.08200000 0.00101595
3547.63230000 0.00768970
823.47199000 0.03763183
237.67938000 0.13604661
78.60205900 0.33655292
1 0 0 1 1
29.04990600 1.00000000
1 0 0 1 1
11.62381200 1.00000000
1 0 0 1 1
3.46534310 1.00000000
1 0 0 1 1
1.23314290 1.00000000
1 0 0 1 1
0.20181005 1.00000000
1 0 0 1 1
0.07804797 1.00000000
1 1 1 2 1
141.51036000 0.01099731
33.21762900 0.07398327
1 1 1 1 1
10.39301400 1.00000000
1 1 1 1 1
3.59258390 1.00000000
1 1 1 1 1
1.24210200 1.00000000
1 1 1 1 1
0.30402357 1.00000000
1 1 1 1 1
0.07628914 1.00000000
1 2 2 1 1
0.30000000 1.00000000
1 2 2 1 1
1.20000000 1.00000000
# SILICON (11s,6p,2d) -> [7s,6p,2d]
SI IGLO-II
15
1 0 0 5 1
26737.38900000 0.00103912
4076.37860000 0.00773771
953.29315000 0.03775636
274.58441000 0.13727615
90.68198700 0.33903718
1 0 0 1 1
33.52905700 1.00000000
1 0 0 1 1
13.45762900 1.00000000
1 0 0 1 1
4.05069160 1.00000000
1 0 0 1 1
1.48418390 1.00000000
1 0 0 1 1
0.27044323 1.00000000
1 0 0 1 1
0.09932161 1.00000000
1 1 1 2 1
163.73270000 0.01165726
38.35208100 0.07880208
1 1 1 1 1
12.02111400 1.43833500
1 1 1 1 1
4.18457330 1.00000000
1 1 1 1 1
1.48271700 1.00000000
1 1 1 1 1
0.33498569 1.00000000
1 1 1 1 1
0.09699384 1.00000000
1 2 2 1 1
0.35000000 1.00000000
1 2 2 1 1
1.40000000 1.00000000
# PHOSPHORUS (11s,6p,2d) -> [7s,6p,2d]
P IGLO-II
15
1 0 0 5 1
30632.37800000 0.00104101
4684.25210000 0.00774569
1093.59030000 0.03786800
315.28033000 0.13740569
104.11763000 0.34053492
1 0 0 1 1
38.41572400 0.13070600
1 0 0 1 1
15.44653100 1.00000000
1 0 0 1 1
4.65597040 1.00000000
1 0 0 1 1
1.75887740 1.00000000
1 0 0 1 1
0.34094694 1.00000000
1 0 0 1 1
0.12377993 1.00000000
1 1 1 2 1
187.73871000 0.01225194
43.63355000 0.08424910
1 1 1 1 1
13.60316900 1.00000000
1 1 1 1 1
4.76604610 1.00000000
1 1 1 1 1
1.74261850 1.00000000
1 1 1 1 1
0.41920305 1.00000000
1 1 1 1 1
0.12451394 1.00000000
1 2 2 1 1
0.35000000 1.00000000
1 2 2 1 1
1.40000000 1.00000000
# SULFUR (11s,6p,2d) -> [7s,6p,2d]
S IGLO-II
15
1 0 0 5 1
35713.98400000 0.00101591
5396.62770000 0.00768960
1249.70930000 0.03785909
359.93426000 0.13697350
119.17126000 0.33927126
1 0 0 1 1
43.98355800 1.00000000
1 0 0 1 1
17.62667400 1.00000000
1 0 0 1 1
5.42009030 1.00000000
1 0 0 1 1
2.07387300 1.00000000
1 0 0 1 1
0.42642466 1.00000000
1 0 0 1 1
0.15187254 1.00000000
1 1 1 2 1
212.86586000 0.01277611
49.60019500 0.08768841
1 1 1 1 1
15.51553800 1.00000000
1 1 1 1 1
5.47557110 1.00000000
1 1 1 1 1
2.04415270 1.00000000
1 1 1 1 1
0.52179721 1.00000000
1 1 1 1 1
0.15064449 1.00000000
1 2 2 1 1
0.40000000 1.00000000
1 2 2 1 1
1.60000000 1.00000000
# CHLORINE (11s,6p,2d) -> [7s,6p,2d]
CL IGLO-II
15
1 0 0 5 1
40847.56400000 0.00099932
6178.59730000 0.00758054
1424.64280000 0.03758571
409.20969000 0.13635939
135.47646000 0.33796115
1 0 0 1 1
50.13194300 1.00000000
1 0 0 1 1
20.20993500 1.00000000
1 0 0 1 1
6.28271010 1.00000000
1 0 0 1 1
2.45955460 1.00000000
1 0 0 1 1
0.52706222 1.00000000
1 0 0 1 1
0.18840804 1.00000000
1 1 1 2 1
240.76687000 0.01310385
56.56240600 0.08895447
1 1 1 1 1
17.84577800 1.00000000
1 1 1 1 1
6.34988070 1.00000000
1 1 1 1 1
2.40307540 1.00000000
1 1 1 1 1
0.64102163 1.00000000
1 1 1 1 1
0.18375019 1.00000000
1 2 2 1 1
0.40000000 1.00000000
1 2 2 1 1
1.60000000 1.00000000
# BASIS="IGLO-III"
#W. Kutzelnigg, U. Fleischer, M. Schindler,Al - Cl: The IGLO-Method: Ab Initio
#Calculation and Interpretation of NMR Chemical Shifts and Magnetic
#Susceptibilities, Springer-Verlag, Heidelberg, 1990, vol. 23.
#
# HYDROGEN (6s,2p) -> [4s,2p]
H IGLO-III
6
1 0 0 3 1
68.16000000 0.00255000
10.24650000 0.01938000
2.34648000 0.09280000
1 0 0 1 1
0.67332000 1.00000000
1 0 0 1 1
0.22466000 1.00000000
1 0 0 1 1
0.08221700 1.00000000
1 1 1 1 1
0.33000000 1.00000000
1 1 1 1 1
1.30000000 1.00000000
# BORON (11s,7p,2d) -> [7s,6p,2d]
B IGLO-III
15
1 0 0 5 1
10624.88800000 0.00024298
1587.95630000 0.00189462
357.95831000 0.01002374
99.26325900 0.04174382
31.47135600 0.13581952
1 0 0 1 1
10.92100300 1.00000000
1 0 0 1 1
4.07019350 1.00000000
1 0 0 1 1
1.61755990 1.00000000
1 0 0 1 1
0.42720825 1.00000000
1 0 0 1 1
0.16635220 1.00000000
1 0 0 1 1
0.06656824 1.00000000
1 1 1 2 1
24.22602800 0.00441052
5.67794760 0.02756931
1 1 1 1 1
1.75378250 1.00000000
1 1 1 1 1
0.64115199 1.00000000
1 1 1 1 1
0.25505904 1.00000000
1 1 1 1 1
0.10423302 1.00000000
1 1 1 1 1
0.04275910 1.00000000
1 2 2 1 1
0.35000000 1.00000000
1 2 2 1 1
1.40000000 1.00000000
# CARBON (11s,7p,2d) -> [7s,6p,2d]
C IGLO-III
15
1 0 0 5 1
16371.07400000 0.00022642
2426.99250000 0.00178447
544.54418000 0.00949016
150.80487000 0.03966052
47.70814300 0.13134026
1 0 0 1 1
16.45724100 1.00000000
1 0 0 1 1
6.08455780 1.00000000
1 0 0 1 1
2.38246310 1.00000000
1 0 0 1 1
0.66198660 1.00000000
1 0 0 1 1
0.24698997 1.00000000
1 0 0 1 1
0.09498730 1.00000000
1 1 1 2 1
40.79042300 0.00409698
9.50346330 0.02758477
1 1 1 1 1
2.94083570 1.00000000
1 1 1 1 1
1.07511150 1.00000000
1 1 1 1 1
0.42670240 1.00000000
1 1 1 1 1
0.17481926 1.00000000
1 1 1 1 1
0.07113054 1.00000000
1 2 2 1 1
0.35000000 1.00000000
1 2 2 1 1
1.40000000 1.00000000
# NITROGEN (11s,7p,2d) -> [7s,6p,2d]
N IGLO-III
15
1 0 0 5 1
23274.85700000 0.00021521
3468.18300000 0.00169214
777.98843000 0.00899407
215.71976000 0.03773039
68.07803100 0.12667110
1 0 0 1 1
23.42439700 1.00000000
1 0 0 1 1
8.66937660 1.00000000
1 0 0 1 1
3.42175330 1.00000000
1 0 0 1 1
0.93125652 1.00000000
1 0 0 1 1
0.34656886 1.00000000
1 0 0 1 1
0.13311530 1.00000000
1 1 1 2 1
60.31724000 0.00397658
14.10081100 0.02764197
1 1 1 1 1
4.38771790 1.00000000
1 1 1 1 1
1.60827170 1.00000000
1 1 1 1 1
0.63885442 1.00000000
1 1 1 1 1
0.26035829 1.00000000
1 1 1 1 1
0.10396545 1.00000000
1 2 2 1 1
0.35000000 1.00000000
1 2 2 1 1
1.40000000 1.00000000
# OXYGEN (11s,7p,2d) -> [7s,6p,2d]
O IGLO-III
15
1 0 0 5 1
30664.50300000 0.00021414
4573.20140000 0.00167798
1029.55240000 0.00888147
285.90474000 0.03728134
90.36965300 0.12518867
1 0 0 1 1
31.21957800 1.00000000
1 0 0 1 1
11.60776600 1.00000000
1 0 0 1 1
4.59275950 1.00000000
1 0 0 1 1
1.27117160 1.00000000
1 0 0 1 1
0.47214017 1.00000000
1 0 0 1 1
0.17896534 1.00000000
1 1 1 2 1
78.70294300 0.00424160
18.40926100 0.02986846
1 1 1 1 1
5.75308350 1.00000000
1 1 1 1 1
2.11071140 1.00000000
1 1 1 1 1
0.83712087 1.00000000
1 1 1 1 1
0.33907630 1.00000000
1 1 1 1 1
0.13226310 1.00000000
1 2 2 1 1
0.35000000 1.00000000
1 2 2 1 1
1.40000000 1.00000000
# FLUORINE (11s,7p,2d) -> [7s,6p,2d]
F IGLO-III
15
1 0 0 5 1
37736.00000000 0.00021825
5867.07910000 0.00163322
1332.46790000 0.00868178
369.44060000 0.03654339
116.84300000 0.12310963
1 0 0 1 1
40.34877000 1.00000000
1 0 0 1 1
14.96627000 1.00000000
1 0 0 1 1
5.87592950 1.00000000
1 0 0 1 1
1.65333520 1.00000000
1 0 0 1 1
0.61083583 1.00000000
1 0 0 1 1
0.23328922 1.00000000
1 1 1 2 1
102.26192000 0.00427323
23.93838100 0.03053431
1 1 1 1 1
7.52059140 1.00000000
1 1 1 1 1
2.77245660 1.00000000
1 1 1 1 1
1.10005140 1.00000000
1 1 1 1 1
0.44677512 1.00000000
1 1 1 1 1
0.17187009 1.00000000
1 2 2 1 1
0.35000000 1.00000000
1 2 2 1 1
1.40000000 1.00000000
# ALUMINUM (12s,8p,3d) -> [8s,7p,3d]
AL IGLO-III
18
1 0 0 5 1
55112.70000000 0.00035194
8204.66000000 0.00275036
1863.56000000 0.01418546
530.19500000 0.05585327
174.89500000 0.16789086
1 0 0 1 1
64.00900000 1.00000000
1 0 0 1 1
25.32310000 1.00000000
1 0 0 1 1
10.56390000 1.00000000
1 0 0 1 1
3.21260000 1.00000000
1 0 0 1 1
1.15432000 1.00000000
1 0 0 1 1
0.17812800 1.00000000
1 0 0 1 1
0.06588500 1.00000000
1 1 1 2 1
352.54595000 0.00241249
83.01561600 0.01910968
1 1 1 1 1
26.00394600 1.00000000
1 1 1 1 1
9.23208790 1.00000000
1 1 1 1 1
3.35497620 1.00000000
1 1 1 1 1
1.18829010 1.00000000
1 1 1 1 1
0.27615887 1.00000000
1 1 1 1 1
0.07277382 1.00000000
1 2 2 1 1
0.15000000 1.00000000
1 2 2 1 1
0.60000000 1.00000000
1 2 2 1 1
2.40000000 1.00000000
# SILICON (12s,8p,3d) -> [8s,7p,3d]
SI IGLO-III
18
1 0 0 5 1
69989.30000000 0.00031441
10380.20000000 0.00249143
2330.01000000 0.01303542
657.46600000 0.05227004
214.00400000 0.16151425
1 0 0 1 1
77.60640000 1.00000000
1 0 0 1 1
30.63950000 1.00000000
1 0 0 1 1
12.81560000 1.00000000
1 0 0 1 1
3.92714000 1.00000000
1 0 0 1 1
1.45221000 1.00000000
1 0 0 1 1
0.25764400 1.00000000
1 0 0 1 1
0.09440400 1.00000000
1 1 1 2 1
401.60490000 0.00260893
95.35242600 0.02025886
1 1 1 1 1
30.33422000 1.43833500
1 1 1 1 1
10.94372700 1.00000000
1 1 1 1 1
4.04168220 1.00000000
1 1 1 1 1
1.46154790 1.00000000
1 1 1 1 1
0.33021241 1.00000000
1 1 1 1 1
0.09522172 1.00000000
1 2 2 1 1
0.15000000 1.00000000
1 2 2 1 1
0.60000000 1.00000000
1 2 2 1 1
2.40000000 1.00000000
# PHOSPHORUS (12s,8p,3d) -> [8s,7p,3d]
P IGLO-III
18
1 0 0 5 1
77492.39800000 0.00032906
11605.79400000 0.00255174
2645.96280000 0.01313011
753.97763000 0.05189689
248.75403000 0.15794319
1 0 0 1 1
91.15662300 1.00000000
1 0 0 1 1
36.22561800 1.00000000
1 0 0 1 1
15.21115500 1.00000000
1 0 0 1 1
4.71394850 1.00000000
1 0 0 1 1
1.78254320 1.00000000
1 0 0 1 1
0.34271273 1.00000000
1 0 0 1 1
0.12471095 1.00000000
1 1 1 2 1
447.03882000 0.00282929
108.29827000 0.02130874
1 1 1 1 1
34.76738800 1.00000000
1 1 1 1 1
12.58337900 1.00000000
1 1 1 1 1
4.69885490 1.00000000
1 1 1 1 1
1.75275990 1.00000000
1 1 1 1 1
0.42209549 1.00000000
1 1 1 1 1
0.12532092 1.00000000
1 2 2 1 1
0.25000000 1.00000000
1 2 2 1 1
0.80000000 1.00000000
1 2 2 1 1
2.50000000 1.00000000
# SULFUR (12s,8p,3d) -> [8s,7p,3d]
S IGLO-III
18
1 0 0 5 1
94181.10000000 0.00030557
13921.80000000 0.00240104
3168.04000000 0.01235431
901.84300000 0.04909915
296.95400000 0.15099018
1 0 0 1 1
108.66900000 1.00000000
1 0 0 1 1
43.15790000 1.00000000
1 0 0 1 1
18.11680000 1.00000000
1 0 0 1 1
5.57096000 1.00000000
1 0 0 1 1
2.14287000 1.00000000
1 0 0 1 1
0.43438900 1.00000000
1 0 0 1 1
0.15709300 1.00000000
1 1 1 2 1
532.03127000 0.00273507
126.63701000 0.02160476
1 1 1 1 1
39.75234800 1.00000000
1 1 1 1 1
14.14024300 1.00000000
1 1 1 1 1
5.26069100 1.00000000
1 1 1 1 1
2.00635500 1.00000000
1 1 1 1 1
0.51597093 1.00000000
1 1 1 1 1
0.14946546 1.00000000
1 2 2 1 1
0.25000000 1.00000000
1 2 2 1 1
0.80000000 1.00000000
1 2 2 1 1
2.50000000 1.00000000
# CHLORINE (12s,8p,3d) -> [8s,7p,3d]
CL IGLO-III
18
1 0 0 5 1
105818.82000000 0.00030548
15872.00600000 0.00236515
3619.65480000 0.01218928
1030.80380000 0.04841340
339.90788000 0.14895259
1 0 0 1 1
124.53810000 1.00000000
1 0 0 1 1
49.51350200 1.00000000
1 0 0 1 1
20.80560400 1.00000000
1 0 0 1 1
6.46482380 1.00000000
1 0 0 1 1
2.52545370 1.00000000
1 0 0 1 1
0.53783215 1.00000000
1 0 0 1 1
0.19349716 1.00000000
1 1 1 2 1
622.02736000 0.00267992
145.49719000 0.02203724
1 1 1 1 1
45.00865900 1.00000000
1 1 1 1 1
15.90088900 1.00000000
1 1 1 1 1
5.92594370 1.00000000
1 1 1 1 1
2.29438220 1.00000000
1 1 1 1 1
0.62806550 1.00000000
1 1 1 1 1
0.18123318 1.00000000
1 2 2 1 1
0.25000000 1.00000000
1 2 2 1 1
0.80000000 1.00000000
1 2 2 1 1
2.50000000 1.00000000
# BASIS="Sadlej pVTZ"
#A. J. Sadlej, Collec. Czech. Chem. Commun. 53, 1995 (1988)
# A. J. Sadlej and M. Urban, J. Mol. Struct. (THEOCHEM) 234, 147 (1991)
# A. J. Sadlej, Theor. Chim. Acta 79, 123 (1992)
# A. J. Sadlej, Theor. Chim. Acta 81, 45 (1992)
# A. J. Sadlej, Theor. Chim. Acta 81, 339 (1992)
#
# HYDROGEN (6S,4P) -> [3S,2P]
H Sadlej-pVTZ
5
1 0 0 4 1
33.86501400 0.00606800
5.09478800 0.04531600
1.15878600 0.20284600
0.32584000 0.50370900
1 0 0 1 1
0.10274100 1.00000000
1 0 0 1 1
0.03240000 1.00000000
1 1 1 2 1
1.15880000 0.18844000
0.32580000 0.88242000
1 1 1 2 1
0.10270000 0.11780000
0.03240000 0.00420000
# LITHIUM (10S,6P,4D) -> [5S,3P,2D]
LI Sadlej-pVTZ
10
1 0 0 5 1
1359.44660000 0.00084400
204.02647000 0.00648600
46.54954100 0.03247700
13.23259400 0.11742000
4.28614800 0.29458000
1 0 0 2 1
1.49554200 0.44951500
0.54223800 0.54223800
1 0 0 1 1
0.07396800 1.00000000
1 0 0 1 1
0.02809500 1.00000000
1 0 0 1 1
0.01067100 1.00000000
1 1 1 4 1
4.17000000 0.00511200
1.17256000 0.02090700
0.32927000 0.09167200
0.09271000 0.44926000
1 1 1 1 1
0.02607000 1.00000000
1 1 1 1 1
0.00733100 1.00000000
1 2 2 2 1
0.32927000 0.15975700
0.09271000 1.47548400
1 2 2 2 1
0.02607000 0.37057800
0.00733100 0.01784700
# BERYLLIUM (10S,6P,4D) -> [5S,3P,2D]
BE Sadlej-pVTZ
10
1 0 0 5 1
2732.32810000 0.00074500
410.31981000 0.00572200
93.67264800 0.02888000
26.58795700 0.10707600
8.62956000 0.28010100
1 0 0 2 1
3.05626400 0.44544800
1.13242400 0.28026200
1 0 0 1 1
0.18173200 1.00000000
1 0 0 1 1
0.05917000 1.00000000
1 0 0 1 1
0.01926500 1.00000000
1 1 1 4 1
7.64000000 0.00463000
1.86360000 0.03296100
0.45509000 0.12040400
0.11107000 0.33952300
1 1 1 1 1
0.02710800 1.00000000
1 1 1 1 1
0.00661600 1.00000000
1 2 2 2 1
0.45509000 0.17848000
0.11107000 1.01876000
1 2 2 2 1
0.02710800 0.42236400
0.00661600 0.06003300
# CARBON (10S,6P,4D) -> [5S,3P,2D]
C Sadlej-pVTZ
10
1 0 0 5 1
5240.63530000 0.00093700
782.20480000 0.00722800
178.35083000 0.03634400
50.81594200 0.13060000
16.82356200 0.31893100
1 0 0 2 1
6.17577600 0.43874200
2.41804900 0.21497400
1 0 0 1 1
0.51190000 1.00000000
1 0 0 1 1
0.15659000 1.00000000
1 0 0 1 1
0.04790000 1.00000000
1 1 1 4 1
18.84180000 0.01388700
4.15924000 0.08627900
1.20671000 0.28874400
0.38554000 0.49941100
1 1 1 1 1
0.12194000 1.00000000
1 1 1 1 1
0.03856800 1.00000000
1 2 2 2 1
1.20670000 0.26285000
0.38550000 0.80430000
1 2 2 2 1
0.12190000 0.65350000
0.03860000 0.86360000
# NITROGEN (10S,6P,4D) -> [5S,3P,2D]
N Sadlej-pVTZ
10
1 0 0 5 1
8104.07160000 0.00080200
1216.02150000 0.00617400
277.23428000 0.03123300
76.90402300 0.11519800
25.87441900 0.29695100
1 0 0 2 1
9.34676700 0.44734900
3.57979400 0.24500300
1 0 0 1 1
0.73961000 1.00000000
1 0 0 1 1
0.22261700 1.00000000
1 0 0 1 1
0.06700600 1.00000000
1 1 1 4 1
26.86898700 0.01447800
5.99122700 0.09115600
1.75084200 0.29742000
0.56051100 0.49379600
1 1 1 1 1
0.17594800 1.00000000
1 1 1 1 1
0.05523100 1.00000000
1 2 2 2 1
1.75080000 0.22477000
0.56050000 0.65956000
1 2 2 2 1
0.17959000 0.87136000
0.05520000 0.70422000
# OXYGEN (10S,6P,4D) -> [5S,3P,2D]
O Sadlej-pVTZ
10
1 0 0 5 1
10662.28500000 0.00079900
1599.70970000 0.00615300
364.72526000 0.03115700
103.65179000 0.11559600
33.90580500 0.30155200
1 0 0 2 1
12.28746900 0.44487000
4.75680500 0.24317200
1 0 0 1 1
1.00427100 1.00000000
1 0 0 1 1
0.30068600 1.00000000
1 0 0 1 1
0.09003000 1.00000000
1 1 1 4 1
34.85646300 0.01564800
7.84313100 0.09819700
2.30624900 0.30776800
0.72316400 0.49247000
1 1 1 1 1
0.21488200 1.00000000
1 1 1 1 1
0.06385000 1.00000000
1 2 2 2 1
2.30620000 0.20270000
0.72320000 0.57910000
1 2 2 2 1
0.21490000 0.78545000
0.06390000 0.53387000
# FLUORINE (10S,6P,4D) -> [5S,3P,2D]
F Sadlej-pVTZ
10
1 0 0 5 1
13521.52300000 0.00080100
2028.69160000 0.00616400
462.37392000 0.03124400
131.37366000 0.11608100
42.97453100 0.30358900
1 0 0 2 1
15.57144000 0.44590400
6.03223200 0.23911500
1 0 0 1 1
1.30721500 1.00000000
1 0 0 1 1
0.38886900 1.00000000
1 0 0 1 1
0.11568000 1.00000000
1 1 1 4 1
44.14730300 0.01650900
9.99342600 0.10348100
2.95324600 0.31548100
0.91859700 0.48935300
1 1 1 1 1
0.26682400 1.00000000
1 1 1 1 1
0.07750000 1.00000000
1 2 2 2 1
2.95320000 0.18354000
0.91860000 0.51058000
1 2 2 2 1
0.26680000 0.69925000
0.07750000 0.42926000
# SODIUM (14S,10P,4D) -> [7S,5P,2D]
NA Sadlej-pVTZ
13
1 0 0 8 2
36166.40000000 0.00103200 0.00000000
5372.58000000 0.00807100 0.00000000
1213.21000000 0.04212800 0.00000000
339.62000000 0.16978600 0.00000000
109.55000000 0.51460900 0.00000000
38.77700000 0.37983400 0.37476300
14.57600000 0.00000000 0.57577100
5.26990000 0.00000000 0.11392800
1 0 0 1 1
1.82780000 1.00000000
1 0 0 1 1
0.61990000 1.00000000
1 0 0 1 1
0.05720000 1.00000000
1 0 0 1 1
0.02400000 1.00000000
1 0 0 1 1
0.01010000 1.00000000
1 1 1 6 1
144.64500000 0.00545700
33.90700000 0.03913800
10.62900000 0.15192400
3.82390000 0.33309800
1.44430000 0.42228400
0.55260000 0.28119700
1 1 1 1 1
0.18870000 1.00000000
1 1 1 1 1
0.04650000 1.00000000
1 1 1 1 1
0.01630000 1.00000000
1 1 1 1 1
0.00570000 1.00000000
1 2 2 2 1
1.44430000 0.35137900
0.55260000 0.37827300
1 2 2 2 1
0.18870000 0.01118000
0.04650000 0.27875100
# MAGNESIUM (14S,10P,4D) -> [7S,5P,2D]
MG Sadlej-pVTZ
13
1 0 0 8 2
43886.50000000 0.00091800 0.00000000
6605.37000000 0.00704700 0.00000000
1513.26000000 0.03594100 0.00000000
432.31700000 0.14146100 0.00000000
142.14900000 0.42676300 0.00000000
51.39800000 0.49797600 0.25135500
19.92000000 0.00000000 0.61867100
8.02470000 0.00000000 0.18841600
1 0 0 1 1
2.50820000 1.00000000
1 0 0 1 1
0.87150000 1.00000000
1 0 0 1 1
0.10820000 1.00000000
1 0 0 1 1
0.04010000 1.00000000
1 0 0 1 1
0.01490000 1.00000000
1 1 1 6 1
193.85400000 0.00480200
45.44200000 0.03551600
14.18600000 0.14489300
5.05750000 0.33817900
1.88860000 0.44110400
0.72270000 0.26084900
1 1 1 1 1
0.23640000 1.00000000
1 1 1 1 1
0.09340000 1.00000000
1 1 1 1 1
0.03480000 1.00000000
1 1 1 1 1
0.01300000 1.00000000
1 2 2 2 1
1.88860000 0.32097500
0.72270000 0.30683900
1 2 2 2 1
0.23640000 0.02804400
0.09340000 0.17855400
# SILICON (14S,10P,4D) -> [7S,5P,2D]
SI Sadlej-pVTZ
13
1 0 0 8 2
69379.23000000 0.00075700 0.00000000
10354.94000000 0.00593200 0.00000000
2333.88000000 0.03108800 0.00000000
657.14000000 0.12496600 0.00000000
214.30000000 0.38689600 0.00000000
77.62900000 0.55489000 0.17788200
30.63100000 0.00000000 0.62775600
12.80100000 0.00000000 0.24763100
1 0 0 1 1
3.92690000 1.00000000
1 0 0 1 1
1.45230000 1.00000000
1 0 0 1 1
0.25620000 1.00000000
1 0 0 1 1
0.09430000 1.00000000
1 0 0 1 1
0.03470000 1.00000000
1 1 1 6 1
335.48000000 0.00361600
78.90000000 0.02786600
24.98800000 0.11867800
9.21970000 0.29875000
3.62110000 0.44119200
1.45130000 0.31270100
1 1 1 1 1
0.50500000 1.00000000
1 1 1 1 1
0.18630000 1.00000000
1 1 1 1 1
0.06540000 1.00000000
1 1 1 1 1
0.02300000 1.00000000
1 2 2 2 1
0.50500000 0.22610000
0.18630000 1.07590000
1 2 2 2 1
0.06540000 0.16360000
0.02300000 0.10770000
# PHOSPHORUS (14S,10P,4D) -> [7S,5P,2D]
P Sadlej-pVTZ
13
1 0 0 8 2
77492.43000000 0.00078700 0.00000000
11605.79000000 0.00610900 0.00000000
2645.96000000 0.03136800 0.00000000
754.98000000 0.12429100 0.00000000
248.75000000 0.38068200 0.00000000
91.15700000 0.55998900 0.16399700
36.22600000 0.00000000 0.62592700
15.21100000 0.00000000 0.26221100
1 0 0 1 1
4.71380000 1.00000000
1 0 0 1 1
1.78270000 1.00000000
1 0 0 1 1
0.34250000 1.00000000
1 0 0 1 1
0.12460000 1.00000000
1 0 0 1 1
0.04530000 1.00000000
1 1 1 6 1
384.84000000 0.00037650
90.55200000 0.02901000
28.80600000 0.12295300
10.68800000 0.30647000
4.25210000 0.44134900
1.74050000 0.29581700
1 1 1 1 1
0.59790000 1.00000000
1 1 1 1 1
0.22920000 1.00000000
1 1 1 1 1
0.08380000 1.00000000
1 1 1 1 1
0.03060000 1.00000000
1 2 2 2 1
0.59790000 0.30930000
0.22920000 0.97150000
1 2 2 2 1
0.08380000 0.12780000
0.03060000 0.07740000
# SULFUR (14S,10P,4D) -> [7S,5P,2D]
S Sadlej-pVTZ
13
1 0 0 8 2
99413.40000000 0.00074200 0.00000000
13961.70000000 0.00579000 0.00000000
3169.90000000 0.02994100 0.00000000
902.46000000 0.11897500 0.00000000
297.16000000 0.36829000 0.00000000
108.70200000 0.57748900 0.14293200
43.15500000 0.00000000 0.62464900
18.10800000 0.00000000 0.28340000
1 0 0 1 1
5.57050000 1.00000000
1 0 0 1 1
2.14270000 1.00000000
1 0 0 1 1
0.43400000 1.00000000
1 0 0 1 1
0.15700000 1.00000000
1 0 0 1 1
0.05680000 1.00000000
1 1 1 6 1
495.04000000 0.00317100
117.22000000 0.02464300
37.50700000 0.10784500
13.91000000 0.28848900
5.50450000 0.44810800
2.24330000 0.32051700
1 1 1 1 1
0.77620000 1.00000000
1 1 1 1 1
0.29190000 1.00000000
1 1 1 1 1
0.10290000 1.00000000
1 1 1 1 1
0.03630000 1.00000000
1 2 2 2 1
0.77620000 0.29150000
0.29190000 0.89660000
1 2 2 2 1
0.10290000 0.11380000
0.03630000 0.05680000
# CHLORINE (14S,10P,4D) -> [7S,5P,2D]
CL Sadlej-pVTZ
13
1 0 0 8 2
105818.80000000 0.00074300 0.00000000
15872.00000000 0.00575400 0.00000000
3619.70000000 0.02967400 0.00000000
1030.80000000 0.11799100 0.00000000
339.91000000 0.36531900 0.00000000
124.53800000 0.58114600 0.13754300
49.51400000 0.00000000 0.62292000
20.80600000 0.00000000 0.29010600
1 0 0 1 1
6.46480000 1.00000000
1 0 0 1 1
2.52540000 1.00000000
1 0 0 1 1
0.53780000 1.00000000
1 0 0 1 1
0.19350000 1.00000000
1 0 0 1 1
0.06960000 1.00000000
1 1 1 6 1
589.78000000 0.00298200
139.85000000 0.02337500
44.79500000 0.10399800
16.61200000 0.28443000
6.59950000 0.45068600
2.71410000 0.32306400
1 1 1 1 1
0.95280000 1.00000000
1 1 1 1 1
0.35800000 1.00000000
1 1 1 1 1
0.12500000 1.00000000
1 1 1 1 1
0.04360000 1.00000000
1 2 2 2 1
0.95280000 0.28530000
0.35800000 0.81690000
1 2 2 2 1
0.12500000 0.10130000
0.04360000 0.04300000
# POTASSIUM (15S,13P,4D) -> [9S,7P,2D]
K Sadlej-pVTZ
15
1 0 0 9 3
151351.90000000 0.00025850 0.00007450 -0.00002450
22745.91000000 0.00199200 0.00056980 -0.00018820
5227.16600000 0.01014690 0.00295990 -0.00097180
1500.18800000 0.04036660 0.01176040 -0.00390390
495.47030000 0.12730020 0.04002060 -0.01318970
180.90080000 0.29858250 0.10237690 -0.03477070
71.21769000 0.41850020 0.20508810 -0.07005520
29.38428000 0.23708130 0.13515080 -0.05254560
8.69924300 0.02020670 -0.50257140 0.24206320
1 0 0 1 1
3.47330400 1.00000000
1 0 0 1 1
0.81456200 1.00000000
1 0 0 1 1
0.31891500 1.00000000
1 0 0 1 1
0.03548400 1.00000000
1 0 0 1 1
0.01639000 1.00000000
1 0 0 1 1
0.00757000 1.00000000
1 1 1 8 2
868.39030000 0.00233510 0.00017880
205.57650000 0.01875440 0.00576410
65.91230000 0.08655860 0.02746990
24.59863000 0.25027990 0.08139200
9.88228100 0.43003970 0.15135980
4.11675100 0.35114370 0.10827110
1.55600400 0.06641970 -0.26193700
0.61218800 -0.05125300 -0.58403100
1 1 1 1 1
0.22305300 1.00000000
1 1 1 1 1
0.08126000 1.00000000
1 1 1 1 1
0.02961000 1.00000000
1 1 1 1 1
0.01079000 1.00000000
1 1 1 1 1
0.00393000 1.00000000
1 2 2 2 1
0.61219000 0.57237000
0.22305000 0.66528000
1 2 2 2 1
0.02961000 0.37658000
0.01079000 0.37295000
# CALCIUM (15S,13P,4D) -> [9S,7P,2D]
CA Sadlej-pVTZ
15
1 0 0 9 3
171297.15000000 0.00025100 -0.00007310 0.00002510
25997.43000000 0.00190900 -0.00055180 0.00019060
5996.48000000 0.00973920 -0.00286960 0.00098530
1714.73000000 0.03910600 -0.01151110 0.00399620
563.65320000 0.12449940 -0.03947410 0.01360870
204.94600000 0.29520870 -0.10212320 0.03628250
80.45147000 0.41956110 -0.20617240 0.07376420
33.14092000 0.24275360 -0.14147230 0.05758500
9.87914600 0.02151540 0.49590070 -0.25268930
1 0 0 1 1
3.99467000 1.00000000
1 0 0 1 1
0.98534300 1.00000000
1 0 0 1 1
0.41161600 1.00000000
1 0 0 1 1
0.06560500 1.00000000
1 0 0 1 1
0.02674000 1.00000000
1 0 0 1 1
0.01062000 1.00000000
1 1 1 8 2
1003.02700000 0.00222070 -0.00072750
237.82390000 0.01786480 -0.00585370
76.56948000 0.08273140 -0.02794790
28.73768000 0.24195210 -0.08405700
11.63688000 0.42420780 -0.15902850
4.90320800 0.35857820 -0.12159820
1.92337000 0.07503820 0.24858350
0.78005800 0.00451020 0.59543360
1 1 1 1 1
0.29376400 1.00000000
1 1 1 1 1
0.11063000 1.00000000
1 1 1 1 1
0.04166000 1.00000000
1 1 1 1 1
0.01569000 1.00000000
1 1 1 1 1
0.00591000 1.00000000
1 2 2 2 1
0.78006000 0.51870000
0.29376000 0.56587000
1 2 2 2 1
0.04166000 0.33335000
0.01569000 0.14089000
# BROMINE (15S,12P,9D,4F) -> [9S,7P,4D,2F]
BR Sadlej-pVTZ
17
1 0 0 10 4
379677.70000000 0.00038420 -0.00012080 0.00004800 -0.00001470
56125.18000000 0.00300030 -0.00094110 0.00037490 -0.00011470
12967.35000000 0.01489070 -0.00474420 0.00188270 -0.00057660
3836.08200000 0.05477460 -0.01770260 0.00709770 -0.00217350
1331.99600000 0.15677150 -0.05499180 0.02201390 -0.00675470
508.04210000 0.33280990 -0.13338940 0.05533690 -0.01701640
207.78120000 0.39856780 -0.23451110 0.09950580 -0.03086650
90.42185000 0.17653680 -0.09721030 0.04981420 -0.01561800
33.00437000 0.01249060 0.54259170 -0.35744090 0.11757500
14.35639000 -0.00172190 0.57185840 -0.51718760 0.18286250
1 0 0 1 1
4.72852500 1.00000000
1 0 0 1 1
2.03296700 1.00000000
1 0 0 1 1
0.41270600 1.00000000
1 0 0 1 1
0.15614200 1.00000000
1 0 0 1 1
0.05907400 1.00000000
1 1 1 8 3
3167.91000000 0.00246430 -0.00099400 0.00025880
762.50440000 0.01959070 -0.00795010 0.00204380
249.39630000 0.09116940 -0.03828910 0.01003860
95.23177000 0.26560200 -0.11691170 0.03024520
39.92301000 0.43554300 -0.20901610 0.05658970
17.78166000 0.31177610 -0.09683760 0.01958550
7.67726400 0.06020910 0.35122830 -0.10565350
3.34206400 -0.00199290 0.56985370 -0.22549650
1 1 1 1 1
1.44242200 1.00000000
1 1 1 1 1
0.44232000 1.00000000
1 1 1 1 1
0.13777200 1.00000000
1 1 1 1 1
0.04291300 1.00000000
1 2 2 3 1
96.15001000 0.02651280
27.83908000 0.15006420
9.85106700 0.38048960
1 2 2 2 1
3.61018700 0.48027720
1.25154400 0.24788540
1 2 2 2 1
1.44240000 0.00395000
0.44230000 0.80388000
1 2 2 2 1
0.13780000 0.13480000
0.04290000 0.06231000
1 3 3 2 1
27.83910000 0.02844100
9.85107000 0.12122800
1 3 3 2 1
3.61019000 0.25277100
1.25154000 0.22157900
# RUBIDIUM (18S,15P,10D) -> [11S,9P,4D]
RB Sadlej-pVTZ
19
1 0 0 11 4
432918.40000000 0.00037020 -0.00011700 0.00004740 0.00001600
65814.05000000 0.00279580 -0.00088250 0.00035770 0.00012080
15362.04000000 0.01385200 -0.00442590 0.00179340 0.00060530
4506.95000000 0.05253920 -0.01709230 0.00695990 0.00235420
1533.26200000 0.15484700 -0.05424870 0.02222370 0.00750950
581.09600000 0.32664490 -0.13182170 0.05535600 0.01883560
240.21680000 0.39424630 -0.22703110 0.09919630 0.03379590
106.11120000 0.18840790 -0.12106900 0.05908320 0.02088110
40.82235000 0.01691090 0.45008930 -0.28498790 -0.10455660
18.69521000 -0.00277380 0.60674180 -0.56166080 -0.21509890
7.85089400 0.00154220 0.13097090 0.06893800 0.02617940
1 0 0 1 1
3.94615000 1.00000000
1 0 0 1 1
1.84403900 1.00000000
1 0 0 1 1
0.06921720 1.00000000
1 0 0 1 1
0.27676700 1.00000000
1 0 0 1 1
0.03889000 1.00000000
1 0 0 1 1
0.01963200 1.00000000
1 0 0 1 1
0.00991000 1.00000000
1 1 1 9 3
3772.36000000 0.00224900 -0.00093260 -0.00027990
896.84980000 0.01841780 -0.00764860 -0.00228370
291.17740000 0.08705500 -0.03758360 -0.01135210
111.16650000 0.25735740 -0.11573930 -0.03489420
46.59779000 0.43451480 -0.21569860 -0.06690170
20.61947000 0.32479400 -0.10128430 -0.02586680
8.54580300 0.06296000 0.38339830 0.14412410
3.72780700 -0.00301060 0.57238880 0.25911670
1.62608800 0.00227040 0.18499650 -0.02242420
1 1 1 1 1
0.60815400 1.00000000
1 1 1 1 1
0.21125700 1.00000000
1 1 1 1 1
0.07338500 1.00000000
1 1 1 1 1
0.02549200 1.00000000
1 1 1 1 1
0.00885500 1.00000000
1 1 1 1 1
0.00308000 1.00000000
1 2 2 4 1
132.33260000 0.01956850
38.80142000 0.11893780
14.10538000 0.32958700
5.53661600 0.45462320
1 2 2 2 1
2.23966800 0.29737770
0.85943200 0.05918200
1 2 2 2 1
0.60815000 0.08031000
0.21126000 0.10313000
1 2 2 2 1
0.02549000 0.44488000
0.00886000 0.37698000
# STRONTIUM (18S,15P,10D) -> [11S,9P,4D]
SR Sadlej-pVTZ
19
1 0 0 11 4
447503.80000000 0.00037980 -0.00012030 -0.00004910 0.00001740
68033.85000000 0.00286610 -0.00090690 -0.00037080 0.00013180
15907.65000000 0.01414740 -0.00453340 -0.00185360 0.00065780
4680.18100000 0.05338980 -0.01741690 -0.00715570 0.00254670
1596.10800000 0.15677030 -0.05516680 -0.02281190 0.00810370
605.02680000 0.33004550 -0.13393850 -0.05678060 0.02034300
249.66550000 0.39426210 -0.22989190 -0.10157800 0.03636980
110.23710000 0.18288270 -0.11405300 -0.05636820 0.02115380
42.34581000 0.01568870 0.46964200 0.30364050 -0.11807470
19.32749000 -0.00261670 0.59824300 0.56731990 0.22897930
7.94375200 0.00148320 0.12031880 -0.13577640 0.05482200
1 0 0 1 1
3.99792700 1.00000000
1 0 0 1 1
1.93331400 1.00000000
1 0 0 1 1
0.71633500 1.00000000
1 0 0 1 1
0.30581700 1.00000000
1 0 0 1 1
0.05487500 1.00000000
1 0 0 1 1
0.02294400 1.00000000
1 0 0 1 1
0.00959300 1.00000000
1 1 1 9 3
3942.23500000 0.00230060 0.00096470 -0.00031110
935.36130000 0.01887990 0.00793810 -0.00254770
303.60260000 0.08905800 0.03891590 -0.01263310
115.89080000 0.26221620 0.11963390 -0.03880580
48.56029000 0.43752720 0.22008900 -0.07343700
21.49991000 0.31769830 0.09481260 -0.02521190
8.94698400 0.05894890 -0.40425900 0.16581460
3.86965000 -0.00251450 -0.58060630 0.28752600
1.61773200 0.00198100 -0.15882060 -0.08079170
1 1 1 1 1
0.64198300 1.00000000
1 1 1 1 1
0.23849500 1.00000000
1 1 1 1 1
0.08876700 1.00000000
1 1 1 1 1
0.03303900 1.00000000
1 1 1 1 1
0.01229700 1.00000000
1 1 1 1 1
0.00457700 1.00000000
1 2 2 4 1
137.77420000 0.02082950
40.44428000 0.12589180
14.68809000 0.34435740
5.75212900 0.46147100
1 2 2 2 1
2.32495500 0.27626760
0.88911100 0.04438420
1 2 2 2 1
0.64198000 0.83492000
0.23850000 0.80831000
1 2 2 2 1
0.03304000 0.39400000
0.01230000 0.11109000
# IODINE (19S,15P,12D,4F) -> [11S,9P,6D,2F]
I Sadlej-pVTZ
19
1 0 0 13 5
1024924.80000000 -0.00031120 0.00010120 -0.00004510 -0.00002030 0.00000690
154843.13000000 -0.00238220 0.00077360 -0.00034510 -0.00015560 0.00005290
35646.33600000 -0.01210280 0.00397840 -0.00177150 -0.00079920 0.00027190
10272.63000000 -0.04739060 0.01582010 -0.00709610 -0.00320170 0.00108830
3434.47690000 -0.14435740 0.05179790 -0.02330840 -0.01054490 0.00359000
1284.43130000 -0.31644810 0.12988120 -0.06026250 -0.02735820 0.00930650
525.64189000 -0.40189880 0.23403130 -0.11246510 -0.05169880 0.01767380
230.74127000 -0.20585810 0.13785890 -0.07617240 -0.03557510 0.01210960
87.25521700 -0.01951780 -0.47045900 0.35156800 0.17534850 -0.06059020
39.49446400 0.00351050 -0.62441440 0.64497580 0.35783470 -0.12752780
14.25452000 -0.00215030 -0.11868340 -0.41409940 -0.32857720 0.12801440
7.64660890 0.00190770 0.03771190 -0.80842900 -0.92020060 0.37253770
3.05005980 -0.00171740 -0.02476350 -0.15597730 0.24782610 -0.13940910
1 0 0 1 1
1.73261810 1.00000000
1 0 0 1 1
0.87682360 1.00000000
1 0 0 1 1
0.63499300 1.00000000
1 0 0 1 1
0.25649760 1.00000000
1 0 0 1 1
0.10611690 1.00000000
1 0 0 1 1
0.04390220 1.00000000
1 1 1 10 4
7299.04100000 0.00263160 0.00122930 0.00053660 0.00015990
1767.86710000 0.02049250 0.00967380 0.00422850 0.00126120
590.09433000 0.09320570 0.04558810 0.02008670 0.00599460
231.49387000 0.26163390 0.13561190 0.06039740 0.01807690
101.73176000 0.41588470 0.23456620 0.10674460 0.03200640
47.56911900 0.31281820 0.12012920 0.04674670 0.01372830
22.27540400 0.07148570 -0.34953750 -0.22011500 -0.07006300
10.84089700 0.00109600 -0.58376400 -0.42079030 -0.13605430
5.23794980 0.00063450 -0.20620120 0.06285800 0.03812520
2.54663340 -0.00038110 -0.85723060 0.64345010 0.27009600
1 1 1 1 1
1.21068480 1.00000000
1 1 1 1 1
0.57440920 1.00000000
1 1 1 1 1
0.24653310 1.00000000
1 1 1 1 1
0.09135320 1.00000000
1 1 1 1 1
0.03385110 1.00000000
1 2 2 4 2
370.37639000 0.01607890 0.00666480
109.71047000 0.10913290 0.04617800
41.19921600 0.32774670 0.14050370
17.28460700 0.46584060 0.18651160
1 2 2 4 2
7.81544150 0.26401570 0.01089200
3.74281530 0.04389700 0.38274730
1.65958780 0.00308300 0.52593280
0.65265910 -0.00042300 0.22223190
1 2 2 2 1
0.57440900 0.24806500
0.24653300 1.07295300
1 2 2 2 1
0.09135300 0.13663400
0.03385100 0.05436000
1 3 3 2 1
7.81544150 0.00389600
3.74281530 0.19783900
1 3 3 2 1
1.65958780 0.40825400
0.65265910 0.27508300
# BASIS="Roos Augmented Double Zeta ANO"
#Elements References
#-------- ----------
#H - Ne: P.O. Widmark, P.A. Malmqvist, B. Roos, Theor. Chim. Acta, 77,
# 291 (1990).
#Na - Ar: P.O. Widmark, B. J. Persson and B. Roos Theor. Chim. Acta, 79,
# 419 (1991).
#Sc - Zn: R. Pou-Amerigo, M. Merchan, I. Nebot-Gil, P.O. Widmark and B. Roos,
# Theor. Chim. Acta, 92, 149 (1995).
#
# HYDROGEN (8s,4p) -> [3s,2p]
H Roos-ADZ-ANO
2
1 0 0 8 3
188.61445000 0.00096390 -0.00131190 0.00242240
28.27659600 0.00749200 -0.01034510 0.02033820
6.42483000 0.03759540 -0.05049530 0.08963940
1.81504100 0.14339500 -0.20738550 0.44229070
0.59106300 0.34863630 -0.43508850 0.57571440
0.21214900 0.43829740 -0.02472970 -0.98028900
0.07989100 0.16510660 0.32252600 -0.67215380
0.02796200 0.02102290 0.70727540 1.14176850
1 1 1 4 2
2.30500000 0.11279020 -0.21086880
0.80675000 0.41850750 -0.59437960
0.28236200 0.47000770 0.08968890
0.09882700 0.18262600 0.86116340
# HELIUM (9s,4p) -> [3s,2p]
HE Roos-ADZ-ANO
2
1 0 0 9 3
1149.27050000 0.00035774 -0.00053060 0.00070544
172.04457000 0.00277289 -0.00403300 0.00705199
39.08046500 0.01429838 -0.02258040 0.03126037
11.03617300 0.05586749 -0.10262550 0.32197965
3.56415200 0.16336284 -0.45771141 1.00474880
1.24044300 0.33133146 -0.60596530 -1.29080400
0.44731600 0.41429728 0.57131336 -0.47258960
0.16420600 0.18903228 0.54758341 0.95308829
0.05747200 0.00515606 0.01165900 0.05061692
1 1 1 4 2
4.55000000 0.08926060 -0.18673500
1.59250000 0.38050238 -0.51173450
0.55737500 0.44912372 -0.19815060
0.19508100 0.27765440 0.99587976
# LITHIUM (14s,9p,4d) -> [4s,3p,2d]
LI Roos-ADZ-ANO
3
1 0 0 14 4
9497.93440000 0.00007470 -0.00001100 0.00000640 -0.00004010
1416.81120000 0.00058360 -0.00008570 0.00004890 -0.00031020
321.45994000 0.00306100 -0.00045070 0.00026580 -0.00164650
91.12416300 0.01260110 -0.00186300 0.00106850 -0.00663950
29.99989100 0.04234720 -0.00635750 0.00397710 -0.02266020
11.01763100 0.11475800 -0.01776730 0.01120300 -0.05824470
4.37280100 0.23936590 -0.03979680 0.03121890 -0.12226070
1.83125600 0.35759180 -0.07012820 0.06165080 -0.13524710
0.80226100 0.30337580 -0.10294690 0.15065020 -0.05426510
0.36264800 0.08637930 -0.09370780 0.18747830 0.08320130
0.11399500 0.00264390 0.22012880 -1.09410700 1.74793500
0.05123700 0.00121700 0.59337740 -0.29242230 -1.64630700
0.02246800 0.00056200 0.29452750 0.84809440 -0.74085420
0.00786000 0.00001970 0.02495030 0.44800090 1.30386500
1 1 1 9 3
13.11950400 0.00144900 -0.00232680 0.00948250
3.07742420 0.00799580 -0.01122420 0.06320780
1.09880050 0.02134850 -0.03446260 0.17514660
0.43577840 0.05011950 -0.03387750 0.57689390
0.18024320 0.19547390 -0.45445200 0.55635160
0.07613330 0.41911190 -0.49630840 -1.29108200
0.03254650 0.34816470 0.48858790 0.20705210
0.01401820 0.15059750 0.56023390 0.42867280
0.00490640 0.01570330 0.07028070 0.00433120
1 2 2 4 2
0.45000000 0.02237290 -0.03046180
0.15750000 0.37508790 -0.57345880
0.05512500 0.46891730 -0.27418710
0.01929380 0.36536290 0.95628830
# BERYLLIUM (14s,9p,4d) -> [4s,3p,2d]
BE Roos-ADZ-ANO
3
1 0 0 14 4
22628.59900000 0.00005330 -0.00001020 0.00001240 -0.00001630
3372.31810000 0.00041810 -0.00008040 0.00009760 -0.00010870
760.35040000 0.00222600 -0.00042810 0.00051670 -0.00072720
211.74048000 0.00956280 -0.00184870 0.00225260 -0.00232140
67.22346800 0.03481790 -0.00680080 0.00822820 -0.01240240
23.37217700 0.10594610 -0.02137190 0.02644130 -0.02509110
8.72137300 0.24566320 -0.05303520 0.06578970 -0.11646220
3.46809100 0.38607360 -0.10045770 0.13010640 -0.06311670
1.45214400 0.31037320 -0.13751390 0.19754920 -0.67003370
0.60861500 0.06389400 -0.06507040 0.07492650 1.22635800
0.25768600 -0.00153140 0.32457320 -1.38872200 1.07468780
0.10417600 0.00118250 0.61816430 0.15458290 -2.96245500
0.04242700 -0.00025210 0.20476750 1.02601810 1.56000350
0.01484900 0.00007380 0.00430350 0.02577770 0.28184410
1 1 1 9 3
33.71018400 0.00103780 -0.00121420 0.00258730
8.05764950 0.00660870 -0.00561260 0.02089540
2.83647140 0.02155900 -0.02547970 0.05737160
1.09996570 0.06087780 -0.01144150 0.26426850
0.44339640 0.20355730 -0.51385070 1.06476000
0.18222640 0.45796690 -0.49080920 -1.43630700
0.07572410 0.36859060 0.72214520 -0.05473260
0.03168540 0.06306410 0.43076220 0.77703460
0.01108990 0.00210970 0.00225560 -0.03205040
1 2 2 4 2
1.40000000 0.00667730 -0.01038680
0.49000000 0.24681340 0.89258070
0.17150000 0.65744630 -0.15070990
0.06002500 0.25351910 -0.68121650
# BORON (14s,9p,4d) -> [4s,3p,2d]
B Roos-ADZ-ANO
3
1 0 0 14 4
33360.21700000 0.00005830 -0.00001210 0.00001210 -0.00001800
4972.09520000 0.00045650 -0.00009500 0.00009450 -0.00012920
1125.64170000 0.00240890 -0.00050280 0.00049970 -0.00077710
316.49136000 0.01016310 -0.00212640 0.00211920 -0.00278200
102.00726000 0.03609550 -0.00767440 0.00765190 -0.01256000
36.29587300 0.10598100 -0.02321790 0.02340450 -0.03012700
13.97141000 0.23956540 -0.05694680 0.05811560 -0.11132910
5.74115600 0.37377260 -0.10625770 0.11167390 -0.10474970
2.49426800 0.30814650 -0.14576940 0.17056230 -0.45988410
1.11420200 0.07769280 -0.04302850 0.01726760 0.67401790
0.42154900 0.00147970 0.37194410 -0.99890440 1.50425190
0.16963300 0.00049910 0.56520900 -0.22657220 -2.47604300
0.06853500 -0.00002620 0.19212690 1.02945500 0.57766700
0.02398700 0.00002360 0.02191280 0.22137860 0.74299930
1 1 1 9 3
55.00000000 0.00101860 -0.00077760 0.00075900
13.36610100 0.00739580 -0.00577680 0.00591510
4.13539400 0.03225140 -0.02261340 0.01360090
1.48125600 0.09834640 -0.06968340 0.03206280
0.60213600 0.23180240 -0.25511460 0.62952610
0.25563600 0.34124360 -0.36077860 0.17326490
0.11115100 0.29329830 0.06123950 -0.89178530
0.04764800 0.16959510 0.29599380 -0.35355500
0.01667700 0.15075690 0.66292780 0.84690410
1 2 2 4 2
1.20000000 0.08034580 -0.12246280
0.42000000 0.42193580 -0.56047330
0.14700000 0.46391670 -0.08942600
0.05145000 0.28557340 0.90159380
# CARBON (14s,9p,4d) -> [4s,3p,2d]
C Roos-ADZ-ANO
3
1 0 0 14 4
50557.50100000 0.00005530 -0.00001200 0.00001190 -0.00001560
7524.78560000 0.00043430 -0.00009400 0.00009270 -0.00011400
1694.32760000 0.00231590 -0.00050280 0.00049890 -0.00067310
472.82279000 0.00987290 -0.00214760 0.00211800 -0.00253230
151.71075000 0.03521950 -0.00779420 0.00777840 -0.01090030
53.91874600 0.10419380 -0.02376340 0.02363280 -0.02778070
20.65931100 0.24127410 -0.06002350 0.06163060 -0.09587130
8.38397600 0.38401740 -0.11539850 0.11896800 -0.12478060
3.57701500 0.30823710 -0.15390090 0.18806210 -0.39324600
1.54711800 0.06830550 -0.01459460 -0.05403040 0.67960040
0.61301300 0.00077820 0.38958490 -0.98141370 1.19786900
0.24606800 0.00099050 0.53972910 -0.10967580 -1.89795200
0.09908700 -0.00008930 0.18840600 0.88473560 -0.00446140
0.03468000 0.00004710 0.02585750 0.29649830 1.01421480
1 1 1 9 3
83.33315500 0.00122410 -0.00114440 0.00146690
19.55761100 0.00943890 -0.00897960 0.01445530
6.08036500 0.04177440 -0.03784560 0.04663730
2.17931700 0.13183300 -0.12927080 0.23665370
0.86515000 0.27891190 -0.37840220 0.60887340
0.36194400 0.36686630 -0.26921370 -0.39177930
0.15474000 0.27905910 0.29175420 -0.87002290
0.06542900 0.13804810 0.54366980 0.42005050
0.02290000 0.03419500 0.26283080 0.57994970
1 2 2 4 2
1.90000000 0.09873120 -0.14550130
0.66500000 0.45296610 -0.50768090
0.23275000 0.43624570 -0.10156300
0.08146300 0.27192500 0.92519220
# NITROGEN (14s,9p,4d) -> [4s,3p,2d]
N Roos-ADZ-ANO
3
1 0 0 14 4
74761.71500000 0.00005020 -0.00001120 0.00000970 -0.00001210
11123.65400000 0.00039460 -0.00008780 0.00007650 -0.00009030
2512.68570000 0.00208850 -0.00046670 0.00040480 -0.00051790
703.77729000 0.00890790 -0.00199310 0.00173980 -0.00200460
225.47879000 0.03208840 -0.00730330 0.00634560 -0.00836000
79.61581000 0.09744740 -0.02282590 0.02014050 -0.02274400
30.23728300 0.23178950 -0.05922070 0.05240310 -0.07448660
12.26362200 0.37769110 -0.11561210 0.10665170 -0.11086000
5.26508600 0.31879170 -0.15650830 0.15833880 -0.29833890
2.33347100 0.08237820 -0.02310580 -0.00500510 0.32128220
0.90185600 0.00279050 0.37564760 -0.84187200 1.17102980
0.35833600 0.00024650 0.54576530 -0.15905630 -0.86495620
0.14109300 -0.00002890 0.21035430 0.59120260 -1.22379300
0.04938300 0.00000970 0.01278950 0.57660530 1.44458050
1 1 1 9 3
126.66657000 0.00114230 -0.00095650 0.00142010
29.83738900 0.00895910 -0.00757630 0.01254390
9.39403800 0.04053750 -0.03369470 0.05099130
3.40510400 0.12949010 -0.11334370 0.20571180
1.35000000 0.27678080 -0.30554980 0.54520410
0.55769600 0.36888890 -0.27339530 -0.15225420
0.23244900 0.29346190 0.20192520 -0.83771660
0.09426400 0.12846830 0.49253440 0.04965950
0.03299200 0.03905860 0.40980120 0.74594410
1 2 2 4 2
2.75000000 0.12053068 -0.17333210
0.96250000 0.50760685 -0.47399030
0.33687500 0.44539556 0.03678810
0.11790600 0.15876917 0.89316126
# OXYGEN (14s,9p,4d) -> [4s,3p,2d]
O Roos-ADZ-ANO
3
1 0 0 14 4
105374.95000000 0.00004590 -0.00001050 0.00000900 -0.00001090
15679.24000000 0.00036070 -0.00008250 0.00007050 -0.00008220
3534.54470000 0.00191980 -0.00044120 0.00037570 -0.00046750
987.36516000 0.00820670 -0.00188640 0.00161460 -0.00184650
315.97875000 0.02972570 -0.00695400 0.00593400 -0.00755850
111.65428000 0.09045580 -0.02172080 0.01878660 -0.02108680
42.69945100 0.21740540 -0.05685130 0.04946830 -0.06675110
17.39559600 0.36876570 -0.11396350 0.10303990 -0.10936730
7.43830900 0.33727980 -0.16202010 0.16205860 -0.27314310
3.22286200 0.09675050 -0.03338000 0.00093670 0.20971370
1.25387700 0.00256740 0.36550680 -0.82242510 1.20348070
0.49515500 0.00137460 0.55200310 -0.10179020 -0.67746940
0.19166500 -0.00014100 0.22363930 0.42539390 -1.42988400
0.06708300 0.00006830 0.00657450 0.68770280 1.48910680
1 1 1 9 3
200.00000000 0.00089330 -0.00083840 0.00126180
46.53336700 0.00736900 -0.00684910 0.01116280
14.62180900 0.03493920 -0.03285050 0.05183160
5.31306400 0.11529850 -0.11000600 0.19788450
2.10252500 0.25832310 -0.31352630 0.57076520
0.85022300 0.36962310 -0.31960110 -0.17892910
0.33759700 0.32387890 0.22172430 -0.89820770
0.12889200 0.14679890 0.56226160 0.26666430
0.04511200 0.03361270 0.30132510 0.62589940
1 2 2 4 2
3.75000000 0.12849340 -0.21820550
1.31250000 0.52118840 -0.48176950
0.45937500 0.43457840 0.13575950
0.16078100 0.14574090 0.82977340
# FLUORINE (14s,9p,4d) -> [4s,3p,2d]
F Roos-ADZ-ANO
3
1 0 0 14 4
103109.46000000 0.00006370 -0.00001480 0.00001510 -0.00001540
15281.00700000 0.00050280 -0.00011720 0.00011870 -0.00011600
3441.53920000 0.00266770 -0.00062390 0.00063630 -0.00065960
967.09483000 0.01120030 -0.00262800 0.00265990 -0.00255000
314.03534000 0.03909800 -0.00935030 0.00960680 -0.01023610
113.44230000 0.11226570 -0.02784900 0.02843360 -0.02676290
44.64472700 0.24720420 -0.06768800 0.07198310 -0.08293450
18.94287400 0.36803450 -0.12305420 0.13103930 -0.11416490
8.53274300 0.29086170 -0.15221800 0.20316170 -0.31608660
3.91940100 0.07810240 -0.00757940 -0.09159900 0.44872390
1.56815700 0.00354030 0.37593130 -1.00702500 1.16053510
0.62329000 0.00091570 0.54384820 0.01746270 -1.36957000
0.24086100 0.00007650 0.21277460 0.74900270 -0.60414010
0.08430100 0.00002050 0.00664220 0.34476920 1.29671020
1 1 1 9 3
245.33029000 0.00098800 -0.00097930 0.00140030
56.91900500 0.00829110 -0.00834100 0.01356230
17.60456800 0.04073900 -0.04074570 0.06060520
6.27499500 0.13533040 -0.14552660 0.26782200
2.44703000 0.28096370 -0.35562750 0.58183690
0.99506000 0.35883510 -0.25371630 -0.42803960
0.40397300 0.30381120 0.28087000 -0.79915710
0.15481000 0.13893790 0.56520350 0.46852140
0.05418400 0.02581860 0.23237080 0.48624410
1 2 2 4 2
5.00000000 0.13035590 -0.28336550
1.75000000 0.52550550 -0.53295890
0.61250000 0.44216400 0.33934740
0.21437500 0.12327470 0.67721890
# NEON (14s,9p,4d) -> [4s,3p,2d]
NE Roos-ADZ-ANO
3
1 0 0 14 4
166165.08000000 0.00004720 -0.00001110 0.00001380 -0.00001340
23107.52400000 0.00040070 -0.00009420 0.00011550 -0.00010150
5060.15390000 0.00219320 -0.00051800 0.00064920 -0.00065470
1384.61230000 0.00958760 -0.00226650 0.00276320 -0.00232050
436.51258000 0.03507340 -0.00845930 0.01073360 -0.01138250
153.47148000 0.10465170 -0.02604860 0.03183250 -0.02534250
59.38908700 0.23771230 -0.06535970 0.08719600 -0.10583830
24.86196700 0.36960610 -0.12226570 0.15298110 -0.09837220
11.01570400 0.30616090 -0.15857100 0.28479790 -0.52302700
4.96517500 0.08419850 -0.00602870 -0.19295490 1.12262340
1.93650300 0.00370350 0.38289570 -1.32258800 0.49014010
0.76572800 0.00096540 0.53886490 0.49012790 -1.73790500
0.29553800 0.00005400 0.21144870 0.75461750 0.39778720
0.10343800 0.00002680 0.00280490 0.06136710 0.89004130
1 1 1 9 3
234.94500000 0.00158260 -0.00221020 0.00339890
55.07738500 0.01257670 -0.01851140 0.03630470
17.38954900 0.05698650 -0.08152120 0.14392890
6.38953700 0.16812300 -0.29235700 0.73364640
2.54208200 0.30738600 -0.54030600 -0.10766930
1.03376400 0.35831120 0.09151550 -1.21431500
0.41878800 0.27869380 0.60908800 0.64108330
0.16462700 0.09521110 0.24352740 0.35686170
0.05761900 0.00210200 0.00713030 0.01895010
1 2 2 4 2
6.42000000 0.13708560 -0.42047260
2.24700000 0.54471000 -0.55929570
0.78645000 0.44972740 0.70000990
0.27525750 0.06537090 0.33900230
# SODIUM (17s,12p,5d) -> [5s,4p,2d]
NA Roos-ADZ-ANO
3
1 0 0 17 5
138773.72000000 0.00007636 -0.00001870 0.00000255 -0.00000230 0.00000364
20325.89900000 0.00052939 -0.00012910 0.00001760 -0.00001600 0.00002582
5878.60490000 0.00183722 -0.00045110 0.00006160 -0.00005530 0.00008615
2015.43730000 0.00653431 -0.00159820 0.00021769 -0.00019860 0.00032753
739.62658000 0.02092231 -0.00521350 0.00071184 -0.00063400 0.00100249
280.82116000 0.06426610 -0.01627270 0.00221369 -0.00199710 0.00347727
108.71501000 0.17089923 -0.04645830 0.00632867 -0.00546590 0.00977528
42.60157200 0.35610342 -0.11144450 0.01509121 -0.01276240 0.02880208
16.82981700 0.40213461 -0.18537340 0.02530901 -0.01876960 0.05266945
6.68644860 0.12746393 -0.06005440 0.00808949 -0.00747550 0.02852077
2.66748770 0.00061064 0.35924086 -0.05305070 0.03897469 -0.18124290
1.06746210 0.00338457 0.57207971 -0.11164110 0.08327536 -0.14683560
0.42818910 -0.00132870 0.22321420 -0.13831340 0.20560497 -0.33984270
0.17208010 0.00085748 -0.00502860 -0.02990100 -0.04683150 0.65955083
0.06925880 -0.00047610 0.00595957 0.44900485 -0.79823140 1.85913770
0.02790920 0.00022186 -0.00253770 0.47484493 -0.57595290 -3.55761200
0.01116330 -0.00006380 0.00078635 0.22905052 1.44086540 1.88655310
1 1 1 12 4
383.79172000 0.00102867 -0.00011860 0.00015162 -0.00018580
94.39807200 0.00743093 -0.00086340 0.00110681 -0.00115460
32.36150700 0.03273646 -0.00379970 0.00487773 -0.00606080
12.05435200 0.11687036 -0.01384260 0.01792042 -0.01828510
4.64171860 0.27753763 -0.03315040 0.04350073 -0.05598100
1.81728760 0.39800015 -0.04899740 0.06554272 -0.05672000
0.71827120 0.32331086 -0.04658270 0.07245938 -0.15067210
0.28558030 0.09433492 -0.03024570 0.09073829 -0.00335500
0.11399470 0.00109373 0.22294313 -0.76763740 1.54882680
0.04562920 0.00178158 0.50923252 -0.39771490 -1.89946400
0.01830100 -0.00069800 0.37196823 0.92303779 0.39892154
0.00732040 0.00022539 0.04475107 0.17065606 0.64929030
1 2 2 5 2
0.86260360 0.02177426 -0.01348600
0.34514180 -0.00721860 -0.00299870
0.13809690 0.33517471 -0.46667530
0.05525480 0.36379749 -0.62374900
0.02210190 0.49254995 1.10909490
# MAGNESIUM (17s,12p,5d) -> [5s,4p,2d]
MG Roos-ADZ-ANO
3
1 0 0 17 5
169973.87000000 0.00007417 -0.00001880 0.00000379 -0.00000440 0.00000684
24699.06600000 0.00051736 -0.00013060 0.00002638 -0.00003080 0.00004631
7175.48510000 0.00177276 -0.00045010 0.00009109 -0.00010460 0.00016849
2478.79200000 0.00623864 -0.00157940 0.00031906 -0.00037490 0.00054725
917.73259000 0.01976587 -0.00509070 0.00103163 -0.00118030 0.00193137
351.75140000 0.06017463 -0.01575210 0.00318903 -0.00375480 0.00545737
137.51557000 0.16016295 -0.04484030 0.00913931 -0.01046200 0.01729461
54.43028600 0.33917581 -0.10853870 0.02227591 -0.02638960 0.03812473
21.72256900 0.40883352 -0.18759800 0.03965557 -0.04506790 0.07914147
8.71944840 0.15183413 -0.08683860 0.01868253 -0.02557030 0.01594961
3.51471660 0.00195927 0.33464216 -0.08001640 0.10765675 -0.13968240
1.42121320 0.00418518 0.59813818 -0.18827570 0.21164824 -0.53435960
0.57607650 -0.00187660 0.23180428 -0.21162620 0.43129749 -0.28133200
0.23395250 0.00120338 -0.00693860 0.14066560 -0.96823710 3.08684680
0.09515600 -0.00067450 0.00680179 0.68477064 -0.97343960 -3.53760100
0.03875100 0.00031460 -0.00280300 0.34545022 1.46805860 1.02585020
0.01550040 -0.00008880 0.00083003 0.00874972 0.09800990 0.56587909
1 1 1 12 4
557.13078000 0.00079833 -0.00016120 0.00013230 -0.00021600
135.48388000 0.00589231 -0.00119310 0.00094881 -0.00048420
47.21295800 0.02583591 -0.00524640 0.00431193 -0.00750940
18.00095500 0.09406296 -0.01931180 0.01513244 -0.00373040
7.11466070 0.24134480 -0.05049450 0.04187188 -0.07988840
2.86302400 0.38746464 -0.08296280 0.06595574 0.01126479
1.16401850 0.35595067 -0.08827490 0.09294055 -0.56057880
0.47630470 0.12288168 -0.03970790 0.05017503 0.66659154
0.19573560 0.00380787 0.42165449 -0.75622220 1.23752910
0.08067830 0.00230283 0.58978450 -0.18127870 -2.36745000
0.03332660 -0.00085890 0.10380275 1.03897020 1.29736030
0.01333060 0.00027579 0.00502440 0.09524704 0.07151495
1 2 2 5 2
1.04456440 0.01605667 -0.04289690
0.48574730 0.02264646 0.18907793
0.22588410 0.46449386 0.77129122
0.10504150 0.47219231 -0.32119970
0.04201660 0.16336646 -0.76069020
# ALUMINUM (17s,12p,5d) -> [5s,4p,2d]
AL Roos-ADZ-ANO
3
1 0 0 17 5
208459.49000000 0.00007078 -0.00001840 0.00000432 -0.00000430 0.00000648
29971.59800000 0.00049759 -0.00012920 0.00003029 -0.00003050 0.00004502
8764.45650000 0.00167444 -0.00043710 0.00010265 -0.00010220 0.00015532
3060.70730000 0.00580246 -0.00151200 0.00035421 -0.00035890 0.00052217
1147.49630000 0.01811648 -0.00479430 0.00112743 -0.00111920 0.00171468
445.75595000 0.05440537 -0.01462910 0.00343446 -0.00348670 0.00506469
176.70642000 0.14492054 -0.04143990 0.00980341 -0.00974050 0.01501684
70.94362000 0.31321200 -0.10118870 0.02408671 -0.02459030 0.03577722
28.72400000 0.41334250 -0.18447700 0.04527494 -0.04498180 0.07132737
11.69892300 0.19059653 -0.12273700 0.03095121 -0.03404100 0.04282415
4.78536970 0.00707487 0.27348316 -0.07575180 0.08910950 -0.13355890
1.96375180 0.00484032 0.61530733 -0.22480450 0.22809994 -0.44484980
0.80785940 -0.00233010 0.28146024 -0.25485420 0.38525013 -0.52149340
0.33299060 0.00153518 -0.00503600 0.20149503 -0.80088860 2.94805910
0.13746930 -0.00086880 0.00796206 0.68310534 -0.99962600 -2.57699600
0.05682380 0.00040223 -0.00353640 0.30782923 1.19801100 -0.19367300
0.02272950 -0.00011120 0.00100247 0.02408008 0.36451428 1.10610360
1 1 1 12 4
677.76458000 0.00079717 -0.00013730 0.00015515 -0.00016860
164.83442000 0.00589941 -0.00101230 0.00113147 -0.00108570
57.68342400 0.02586307 -0.00449520 0.00508163 -0.00558830
22.10867400 0.09471373 -0.01657140 0.01841598 -0.01713210
8.78775140 0.24484796 -0.04414490 0.05014804 -0.05622460
3.55708740 0.39837993 -0.07248030 0.08138367 -0.07224890
1.45487800 0.35294610 -0.07465500 0.09799899 -0.16960580
0.59893630 0.10280005 0.01880214 -0.01844020 0.10547020
0.24763730 0.00234580 0.27739515 -0.62774810 1.09587210
0.10269950 0.00175805 0.44207475 -0.24598520 -0.80230420
0.04268530 -0.00053410 0.29055057 0.35129892 -0.92384590
0.01707410 0.00019528 0.16625332 0.65543563 1.16081480
1 2 2 5 2
1.26731440 0.01856849 -0.00676530
0.50951300 0.11745821 0.20578256
0.20484530 0.50149748 0.54053298
0.08235630 0.37968233 -0.08920980
0.03294250 0.20021391 -0.87110670
# SILICON (17s,12p,5d) -> [5s,4p,2d]
SI Roos-ADZ-ANO
3
1 0 0 17 5
250095.97000000 0.00006815 -0.00001820 0.00000470 -0.00000490 0.00000688
35803.20000000 0.00048017 -0.00012780 0.00003305 -0.00003480 0.00004735
10522.48300000 0.00159626 -0.00042650 0.00011064 -0.00011490 0.00016522
3701.77450000 0.00547507 -0.00146180 0.00037778 -0.00040070 0.00053088
1399.39330000 0.01693706 -0.00458450 0.00119120 -0.00123290 0.00179852
548.38895000 0.05041784 -0.01387010 0.00359228 -0.00382010 0.00503523
219.36269000 0.13450267 -0.03917820 0.01024273 -0.01061380 0.01559960
88.88225900 0.29476401 -0.09635060 0.02530364 -0.02708780 0.03568620
36.32337700 0.41279726 -0.18176200 0.04932521 -0.05122020 0.07863781
14.93346300 0.21885760 -0.14523390 0.04049616 -0.04663010 0.04948931
6.16634850 0.01352631 0.22989807 -0.06985640 0.09190140 -0.11137450
2.55455650 0.00478761 0.62379847 -0.25411200 0.26901327 -0.55229290
1.06095070 -0.00235090 0.31543582 -0.28611330 0.46077703 -0.38840900
0.44150240 0.00157700 -0.00276260 0.24639415 -1.05620100 2.95347820
0.18401680 -0.00091180 0.00903722 0.68019181 -0.78471120 -2.85560200
0.07679620 0.00041644 -0.00390620 0.28966706 1.20426300 0.09215286
0.03071850 -0.00011400 0.00111144 0.02414823 0.29679859 1.03482600
1 1 1 12 4
843.53382000 0.00074369 -0.00015740 0.00016602 -0.00019250
204.90726000 0.00552015 -0.00116560 0.00119789 -0.00115190
72.24878700 0.02411287 -0.00515290 0.00545750 -0.00647660
27.96136500 0.08883573 -0.01917230 0.01962832 -0.01827540
11.23228200 0.23494251 -0.05231320 0.05586579 -0.06800600
4.59693730 0.39732250 -0.09000870 0.09197956 -0.07758320
1.90148330 0.36181185 -0.09250120 0.11503921 -0.21432990
0.79178280 0.10524773 0.03870909 -0.06483660 0.25572048
0.33116620 0.00256555 0.34152769 -0.68318220 1.07773340
0.13894230 0.00177329 0.46110561 -0.16360950 -1.24468400
0.05842570 -0.00045410 0.25855921 0.61750164 -0.38355030
0.02337030 0.00017881 0.07566560 0.44097775 1.02251980
1 2 2 5 2
2.01053330 0.02221051 -0.00195270
0.79109810 0.10356980 0.15356092
0.31127870 0.50813164 0.48959332
0.12248090 0.35117535 0.11387560
0.04899240 0.25071127 -0.98489900
# PHOSPHORUS (17s,12p,5d) -> [5s,4p,2d]
P Roos-ADZ-ANO
3
1 0 0 17 5
296647.55000000 0.00006562 -0.00001780 0.00000495 -0.00000380 0.00000594
42380.03000000 0.00046254 -0.00012560 0.00003483 -0.00002680 0.00004144
12503.85600000 0.00152412 -0.00041530 0.00011560 -0.00008660 0.00013959
4422.49370000 0.00518926 -0.00141400 0.00039175 -0.00030500 0.00046280
1681.84780000 0.01595159 -0.00440030 0.00122727 -0.00091310 0.00148861
663.21490000 0.04720087 -0.01323730 0.00367506 -0.00287280 0.00434089
267.00585000 0.12619981 -0.03733840 0.01047976 -0.00779880 0.01277688
108.89592000 0.27982529 -0.09244400 0.02602575 -0.02049300 0.03096216
44.79731400 0.41030382 -0.17908160 0.05218594 -0.03865600 0.06543104
18.54031200 0.24188220 -0.16174870 0.04842224 -0.04197400 0.05707014
7.70709950 0.02071709 0.19399810 -0.06270700 0.06559604 -0.09386140
3.21437500 0.00443622 0.62785121 -0.27648210 0.19549449 -0.41005510
1.34401270 -0.00216870 0.34320722 -0.31132840 0.38636227 -0.48607910
0.56308700 0.00148760 -0.00010200 0.27584791 -0.75348860 1.95041420
0.23628700 -0.00087720 0.00993085 0.67745539 -0.54814350 -0.29309150
0.09928110 0.00039698 -0.00418080 0.28560830 0.26985002 -2.30754900
0.03971240 -0.00010790 0.00119275 0.01675006 0.97010724 1.77847660
1 1 1 12 4
1018.41220000 0.00071159 -0.00016880 0.00015264 -0.00022110
247.39820000 0.00528387 -0.00125010 0.00110387 -0.00137890
87.79048200 0.02297828 -0.00550960 0.00500340 -0.00741670
34.24860000 0.08494327 -0.02057220 0.01814153 -0.02236340
13.87701400 0.22803285 -0.05717830 0.05241729 -0.07944690
5.73030980 0.39658377 -0.10153640 0.08911554 -0.10183150
2.39200680 0.36766734 -0.10487000 0.10677427 -0.22045860
1.00527670 0.10640781 0.05753445 -0.07211440 0.35066535
0.42439290 0.00281028 0.37524649 -0.60909640 0.97783112
0.17973060 0.00165268 0.45668244 -0.16157330 -1.12189900
0.07629100 -0.00040110 0.22572156 0.54191860 -0.50591410
0.03051640 0.00016315 0.06188888 0.53980064 1.02634120
1 2 2 5 2
2.72018530 0.02567866 -0.01281640
1.07222220 0.12037513 0.17873934
0.42264050 0.55955359 0.50423470
0.16659330 0.37100935 -0.11770020
0.06663730 0.12126366 -0.88859820
# SULFUR (17s,12p,5d) -> [5s,4p,2d]
S Roos-ADZ-ANO
3
1 0 0 17 5
346348.23000000 0.00006370 -0.00001760 0.00000516 -0.00000380 0.00000585
49391.14600000 0.00044935 -0.00012410 0.00003629 -0.00002730 0.00004096
14610.99000000 0.00147142 -0.00040760 0.00011970 -0.00008760 0.00013668
5187.20950000 0.00498429 -0.00138200 0.00040336 -0.00030730 0.00045296
1980.96760000 0.01525241 -0.00427630 0.00125841 -0.00091510 0.00144216
784.63139000 0.04494424 -0.01281620 0.00374805 -0.00286710 0.00420970
317.32779000 0.12035338 -0.03610970 0.01069509 -0.00777990 0.01231522
130.01976000 0.26908335 -0.08987260 0.02665475 -0.02053900 0.03016574
53.73820800 0.40722490 -0.17728880 0.05454724 -0.03956760 0.06449660
22.34589600 0.25831856 -0.17312010 0.05462756 -0.04600480 0.06268013
9.33325120 0.02714669 0.16887115 -0.05692420 0.06098330 -0.08761680
3.91118680 0.00400872 0.63115534 -0.29658550 0.20575809 -0.39434690
1.64320660 -0.00192710 0.36103178 -0.32932730 0.40570893 -0.55180690
0.69174560 0.00134644 0.00184135 0.30470795 -0.81899290 1.99993610
0.29167360 -0.00081150 0.01069710 0.67383630 -0.44471340 -0.27829840
0.12314410 0.00036382 -0.00432300 0.27748421 0.18735812 -2.35282500
0.04925760 -0.00009870 0.00124248 0.01304772 1.00722580 1.79232710
1 1 1 12 4
1129.12690000 0.00077145 -0.00019700 0.00018333 -0.00028000
274.03515000 0.00572945 -0.00146240 0.00130515 -0.00172590
97.40258400 0.02477182 -0.00640040 0.00600239 -0.00940080
38.08551800 0.09109122 -0.02387630 0.02129088 -0.02797840
15.47103300 0.24064577 -0.06532010 0.06221627 -0.10067960
6.40565900 0.40976882 -0.11476930 0.09978781 -0.11767160
2.68128280 0.35226804 -0.10657020 0.11944864 -0.25665430
1.13000500 0.08382797 0.11048130 -0.15959890 0.68243796
0.47839950 0.00271787 0.41795827 -0.67011450 0.66515564
0.20318050 0.00078655 0.42517813 0.01331064 -1.44513800
0.08649230 0.00011535 0.19228231 0.64871747 0.12745221
0.03459690 0.00003404 0.04207771 0.37095119 0.77294449
1 2 2 5 2
3.00536790 0.03293922 -0.03191870
1.21729760 0.16386221 0.29392107
0.49305560 0.58677406 0.46210890
0.19970780 0.31916052 -0.32360540
0.07988310 0.08508563 -0.75561170
# CHLORINE (17s,12p,5d) -> [5s,4p,2d]
CL Roos-ADZ-ANO
3
1 0 0 17 5
399432.47000000 0.00006215 -0.00001740 0.00000531 -0.00000470 0.00000595
56908.83300000 0.00043838 -0.00012290 0.00003739 -0.00003370 0.00004122
16874.76900000 0.00142781 -0.00040130 0.00012271 -0.00010830 0.00013955
6010.02780000 0.00481620 -0.00135560 0.00041159 -0.00037410 0.00044686
2303.28300000 0.01468157 -0.00417440 0.00127960 -0.00112330 0.00146844
915.65994000 0.04311398 -0.01247260 0.00379416 -0.00346090 0.00411004
371.72009000 0.11558388 -0.03510470 0.01083171 -0.00951860 0.01251189
152.89109000 0.26016348 -0.08775020 0.02707379 -0.02486630 0.02954625
63.43630300 0.40382380 -0.17564250 0.05631797 -0.04964540 0.06763368
26.48172300 0.27179877 -0.18206990 0.05980454 -0.05901320 0.06396442
11.10411200 0.03338125 0.14753370 -0.05113350 0.06729192 -0.07622940
4.67162890 0.00356211 0.63295111 -0.31267210 0.26850578 -0.44555880
1.97045200 -0.00165600 0.37614178 -0.34374380 0.51536265 -0.53191500
0.83279460 0.00117962 0.00380802 0.32577967 -1.11610500 2.38922930
0.35254090 -0.00073110 0.01133746 0.66892575 -0.52914520 -1.29926400
0.14943410 0.00032425 -0.00444450 0.27170146 0.76655700 -1.50478700
0.05977360 -0.00008790 0.00129047 0.01386816 0.59696595 1.65737770
1 1 1 12 4
1288.97160000 0.00078181 -0.00021070 0.00020575 -0.00031720
312.24430000 0.00581729 -0.00157040 0.00146090 -0.00194620
111.34634000 0.02503057 -0.00683040 0.00673436 -0.01067180
43.73608700 0.09188004 -0.02552010 0.02376316 -0.03157490
17.85652400 0.24258072 -0.06974890 0.07010553 -0.11574860
7.43276590 0.41394424 -0.12387560 0.11161894 -0.12908650
3.12825380 0.34789086 -0.10851620 0.12978530 -0.27649330
1.32572140 0.07717314 0.13894281 -0.23354130 0.89183689
0.56441910 0.00312835 0.42954359 -0.67189630 0.41342424
0.24107410 0.00050049 0.40829131 0.10952051 -1.53837700
0.10320890 0.00034786 0.18156256 0.66424757 0.46781029
0.04128360 -0.00002380 0.03396053 0.30179468 0.59904463
1 2 2 5 2
3.62045610 0.03682298 -0.04843800
1.47757170 0.17638808 0.39297464
0.60302300 0.59139283 0.47951806
0.24610430 0.30996037 -0.56212450
0.09844170 0.06672018 -0.56257760
# ARGON (17s,12p,5d) -> [5s,4p,2d]
AR Roos-ADZ-ANO
3
1 0 0 17 5
455476.77000000 0.00006096 -0.00001730 0.00000544 -0.00000530 0.00000579
64817.74300000 0.00043020 -0.00012220 0.00003829 -0.00003750 0.00003978
19256.98700000 0.00139466 -0.00039690 0.00012513 -0.00012020 0.00013641
6877.00730000 0.00468779 -0.00133670 0.00041795 -0.00041340 0.00042380
2643.48770000 0.01424066 -0.00409860 0.00129572 -0.00123820 0.00143205
1054.23750000 0.04169365 -0.01221340 0.00382578 -0.00379760 0.00386068
429.37122000 0.11183053 -0.03433220 0.01092652 -0.01045540 0.01216691
177.18859000 0.25298878 -0.08610070 0.02735689 -0.02735260 0.02778303
73.76394500 0.40044790 -0.17427680 0.05765806 -0.05546770 0.06724781
30.89700700 0.28245090 -0.18902660 0.06394978 -0.06865230 0.06200867
12.99948200 0.03906305 0.13009718 -0.04572820 0.07055596 -0.06041520
5.48767930 0.00314565 0.63399171 -0.32577250 0.30115546 -0.46387010
2.32257160 -0.00139160 0.38815020 -0.35331040 0.61789886 -0.49311320
0.98498070 0.00101034 0.00573222 0.33817566 -1.43377400 2.41394970
0.41839730 -0.00064850 0.01193554 0.66223091 -0.27094710 -1.53597500
0.17795940 0.00028402 -0.00449410 0.27636906 0.77596409 -1.27729400
0.07118380 -0.00007710 0.00131952 0.00949692 0.50334371 1.63788950
1 1 1 12 4
1462.49620000 0.00078756 -0.00022120 0.00029752 -0.00045430
354.06731000 0.00586048 -0.00165140 0.00201545 -0.00318150
126.69779000 0.02510137 -0.00713990 0.00979652 -0.01511580
49.98909500 0.09200774 -0.02671710 0.03265686 -0.05279920
20.50929500 0.24317197 -0.07307220 0.10366041 -0.17027200
8.58046410 0.41674542 -0.13132950 0.14799999 -0.23127500
3.63010490 0.34542045 -0.10964210 0.20744830 -0.20352810
1.54652800 0.07305360 0.16048636 -0.50796850 1.74529250
0.66193690 0.00294397 0.43595556 -0.80424020 -1.39630300
0.28424280 -0.00023940 0.40458441 0.69669502 -0.47271850
0.12234630 0.00028995 0.17125106 0.46331690 0.89125570
0.04893850 -0.00009340 0.01351308 0.04908714 0.06889766
1 2 2 5 2
4.32884170 0.04003444 -0.05753400
1.77423020 0.18334334 0.42320227
0.72719060 0.59072873 0.45075094
0.29804820 0.30437283 -0.56963190
0.11921930 0.06258812 -0.55102580
# POTASSIUM (17s,12p,4d) -> [6s,5p,3d]
K Roos-ADZ-ANO
3
1 0 0 17 6
491258.49000000 0.00005842 -0.00002070 0.00000435 -0.00000100 0.00000164 -0.00000890
73596.26000000 0.00045381 -0.00016070 0.00003401 -0.00000770 0.00001315 -0.00006650
16749.08500000 0.00237837 -0.00084290 0.00017722 -0.00003950 0.00006615 -0.00036960
4743.06460000 0.00992078 -0.00353600 0.00075221 -0.00017110 0.00029351 -0.00141650
1546.57230000 0.03480238 -0.01257040 0.00265519 -0.00058790 0.00097189 -0.00546100
557.61034000 0.10256352 -0.03848430 0.00837390 -0.00191410 0.00326796 -0.01358480
216.63552000 0.23961148 -0.09801500 0.02156418 -0.00470680 0.00742939 -0.03639130
88.97660300 0.38126993 -0.19258520 0.04665380 -0.01073760 0.01770685 -0.03011530
37.70667000 0.29621852 -0.21748580 0.05565267 -0.01128390 0.01480930 -0.05474160
14.62274900 0.06375196 0.09256514 -0.02479790 0.00231784 0.00460019 0.06700469
6.74696650 0.02601417 0.58909472 -0.27722080 0.06582098 -0.11983180 -0.03527940
3.03462520 0.02795313 0.47571709 -0.33246770 0.05481428 -0.07493820 1.20112230
0.90298592 0.00130668 0.00807837 0.50767943 -0.07425960 0.09938682 -3.35082100
0.37318822 -0.00014920 -0.05118210 0.70161851 -0.32299760 0.64446308 2.79270070
0.06155351 0.00000326 -0.00174370 0.07043030 0.09186196 -1.96324000 -0.43064540
0.02553669 -0.00000220 0.00060097 -0.05969240 0.93438734 0.95293980 -0.64231060
0.01021330 0.00000000 -0.00015040 0.00948955 0.06211051 0.61563072 0.70496631
1 1 1 12 5
1189.74050000 0.00141380 -0.00033300 0.00006492 -0.00010300 0.00026569
287.10831000 0.01038087 -0.00249260 0.00048585 -0.00074110 0.00250941
100.91081000 0.04474237 -0.01076840 0.00209050 -0.00332710 0.00833263
38.96316500 0.15406934 -0.03906560 0.00755029 -0.01139040 0.04065920
15.62070400 0.35465661 -0.09285550 0.01777551 -0.02828850 0.06909479
6.38134000 0.45431722 -0.13401620 0.02546473 -0.03628700 0.17159295
2.63505000 0.19116706 0.03118623 -0.00496590 -0.00208330 -0.19831070
1.09542300 -0.01862470 0.40666025 -0.06854900 0.12037081 -0.03116310
0.45742400 -0.02790530 0.49596210 -0.09481970 0.10952669 -1.38969700
0.19160900 -0.01460530 0.20243950 -0.07258240 0.41463187 2.67276250
0.06706320 0.00018929 0.00793367 0.20338465 -1.81305400 -1.75862800
0.02347210 -0.00028140 0.00119087 0.87327808 1.27013160 0.61694169
1 2 2 4 3
0.09333000 0.50545552 -1.13396900 0.97707492
0.03733200 0.57601816 0.89460794 -1.96236900
0.01493280 0.02038626 0.42432475 1.88487010
0.00597300 -0.04888480 -0.14892240 -0.35784830
# CALCIUM (17s,12p,4d) -> [6s,5p,3d]
CA Roos-ADZ-ANO
3
1 0 0 17 6
542844.56000000 0.00005841 -0.00002110 0.00000685 -0.00000150 0.00000168 -0.00000400
81324.55700000 0.00045377 -0.00016370 0.00005340 -0.00001170 0.00001293 -0.00002760
18507.90600000 0.00237823 -0.00085890 0.00027903 -0.00006070 0.00006896 -0.00017260
5241.13940000 0.00991905 -0.00360190 0.00117888 -0.00025900 0.00028359 -0.00057020
1708.98930000 0.03479574 -0.01279950 0.00417698 -0.00090720 0.00104107 -0.00274630
616.18926000 0.10249859 -0.03912940 0.01303884 -0.00288050 0.00311564 -0.00573740
239.42854000 0.23924588 -0.09936550 0.03357530 -0.00729850 0.00852796 -0.02446030
98.37458100 0.37922037 -0.19366870 0.07046608 -0.01588600 0.01668291 -0.02371310
41.71418300 0.29253681 -0.21515880 0.08285525 -0.01799130 0.02303530 -0.09147860
16.09407900 0.06468846 0.09713469 -0.04133500 0.00742164 -0.01742770 0.16250618
7.46704860 0.03281779 0.56572226 -0.36805990 0.09616220 -0.08758100 -0.07273020
3.37858760 0.03199147 0.41996510 -0.38857710 0.09549962 -0.14611870 0.81888116
1.02991330 0.00254060 0.06391161 0.59698724 -0.18281930 0.32722133 -2.33849000
0.42260000 0.00098313 0.02369149 0.64234271 -0.41255990 0.36853705 1.93435540
0.06783130 0.00005600 0.00332540 0.03054920 0.70539294 -2.34379300 0.21528538
0.02752130 -0.00003000 -0.00222660 -0.01615820 0.47715882 2.24315820 -1.86334000
0.01100704 0.00000915 0.00073373 0.00502950 -0.01706170 -0.13030730 1.66682650
1 1 1 12 5
1402.42710000 0.00127432 -0.00042400 0.00010198 -0.00010830 0.00018813
338.55939000 0.00936449 -0.00316090 0.00076323 -0.00088700 0.00197915
119.98925000 0.04001879 -0.01354030 0.00326097 -0.00340270 0.00557656
46.80993600 0.13890894 -0.04894240 0.01187257 -0.01389780 0.03155397
18.97619100 0.32858814 -0.11907730 0.02887702 -0.02952650 0.04521323
7.84183500 0.44618186 -0.17759170 0.04384101 -0.05603990 0.15212192
3.27635300 0.21822676 -0.00699460 -0.00200520 0.02197499 -0.16059250
1.37829300 0.01508472 0.41010521 -0.11533190 0.07370106 0.11878904
0.58247500 0.00741586 0.51830550 -0.17248950 0.35745642 -1.61591100
0.24694600 -0.00045020 0.18538460 -0.08907560 -0.13208330 2.90021550
0.08643110 0.00070335 0.00656569 0.69200083 -1.30992600 -2.12745700
0.03025090 -0.00020640 0.00061610 0.45318416 1.35118460 0.86987929
1 2 2 4 3
0.39250000 0.09888404 -0.06448030 1.02905310
0.15700000 0.35400289 -1.15845300 -0.56109360
0.06280000 0.60583332 0.93993886 -0.65246380
0.02512000 0.09979140 0.24451693 0.91827402
# SCANDIUM (21s,15p,10d,6f) -> [6s,5p,4d,2f]
SC Roos-ADZ-ANO
4
1 0 0 21 6
2715278.00000000 0.00000900 -0.00000260 0.00000000 0.00000000 0.00000000 0.00000000
406598.40000000 0.00007030 -0.00002060 0.00000730 -0.00000180 0.00000260 -0.00000380
92530.04000000 0.00036940 -0.00010830 0.00003810 -0.00000940 0.00001340 -0.00001890
26207.92000000 0.00155730 -0.00045720 0.00016110 -0.00003970 0.00005780 -0.00008580
8549.42900000 0.00563820 -0.00166130 0.00058530 -0.00014420 0.00020370 -0.00028470
3085.97500000 0.01806450 -0.00537480 0.00189710 -0.00046690 0.00068540 -0.00103110
1203.17200000 0.05144550 -0.01567320 0.00554030 -0.00136660 0.00191410 -0.00262930
498.48690000 0.12707080 -0.04083870 0.01453930 -0.00358060 0.00531270 -0.00814650
216.73600000 0.25490550 -0.09186680 0.03306540 -0.00818040 0.01128470 -0.01500180
97.87476000 0.36017450 -0.16483380 0.06115120 -0.01512000 0.02309850 -0.03719520
45.20433000 0.26994140 -0.18091270 0.07020760 -0.01759940 0.02223440 -0.02357950
20.21187000 0.06163750 0.05165400 -0.02111350 0.00550800 0.00012430 -0.02279820
9.57475100 -0.00137010 0.50475000 -0.27065280 0.07005320 -0.12218900 0.23648630
4.54034600 0.00205340 0.50458120 -0.44054920 0.12312720 -0.14779690 0.13085050
1.99568700 -0.00095410 0.09393700 0.06285390 -0.02804590 -0.03470180 0.23841110
0.94221500 0.00043550 -0.00297080 0.71691260 -0.24417280 0.64622190 -1.77116600
0.41784500 -0.00018700 0.00248250 0.44287950 -0.32519970 0.15556920 1.29776820
0.09576100 0.00009670 -0.00080170 0.02330730 0.35832950 -2.27616700 3.27082980
0.05135100 -0.00009370 0.00076540 -0.01372210 0.60752200 1.15412310 -6.65044700
0.02387800 0.00004130 -0.00033710 0.00463010 0.20971750 0.73089930 4.26392470
0.00955100 -0.00000960 0.00007800 -0.00096690 0.00735930 0.10275990 -0.71246510
1 1 1 15 5
4609.88500000 0.00019180 -0.00006450 0.00001890 -0.00002410 0.00003140
1092.15600000 0.00168010 -0.00056470 0.00016800 -0.00021600 0.00028190
354.33680000 0.00927530 -0.00314160 0.00092260 -0.00117490 0.00153070
134.80760000 0.03752900 -0.01284830 0.00383000 -0.00492860 0.00643370
56.60258000 0.11490240 -0.04053780 0.01193470 -0.01520350 0.01981900
25.33410000 0.25439250 -0.09287680 0.02796510 -0.03616710 0.04726480
11.74033000 0.37991660 -0.14765040 0.04354370 -0.05550180 0.07284370
5.56925900 0.30955560 -0.11280680 0.03528510 -0.04666140 0.06440110
2.59495800 0.08713980 0.15761620 -0.06168620 0.08722140 -0.11917420
1.19635100 0.00256100 0.47136960 -0.15801900 0.22269450 -0.38254400
0.53505900 0.00122680 0.43009950 -0.22299720 0.36197370 -0.39389800
0.22077600 -0.00047590 0.10180830 0.15843480 -0.88835790 2.19800400
0.08831000 0.00022640 -0.00184220 0.70244750 -0.40959980 -2.39692000
0.03532400 -0.00011100 0.00290250 0.28120420 0.91905930 0.89636100
0.01413000 0.00003470 -0.00078270 0.01348200 0.21314870 0.35148690
1 2 2 10 4
110.21970000 0.00082590 -0.00072360 0.00088820 -0.00079750
32.80041000 0.00668110 -0.00582090 0.00727290 -0.00574830
12.31300000 0.02815940 -0.02479120 0.03053470 -0.02734940
5.06381900 0.08372590 -0.07372960 0.09263050 -0.07108940
2.22554700 0.17840110 -0.15786200 0.19890520 -0.19284550
0.99234300 0.26729480 -0.22085100 0.26567710 -0.17873910
0.43636100 0.30373220 -0.20962350 0.09014130 -0.03909720
0.18570500 0.29501850 0.05386540 -0.65848460 1.37404170
0.07344100 0.19903620 0.43826460 -0.39701430 -1.98588300
0.02937600 0.09880500 0.51004480 0.89538510 1.16147000
1 3 3 6 2
2.84150000 0.03457760 -0.09573200
1.12630000 0.09785270 -0.21698380
0.44640000 0.34953560 -0.57644500
0.17690000 0.54494830 0.14682810
0.07010000 0.23054040 0.57506500
0.02780000 0.03096220 0.20992140
# TITANIUM (21s,15p,10d,6f) -> [6s,5p,4d,2f]
TI Roos-ADZ-ANO
4
1 0 0 21 6
3014643.00000000 0.00000890 -0.00000260 0.00000000 0.00000000 0.00000000 0.00000000
451432.90000000 0.00006930 -0.00002050 0.00000730 -0.00000180 0.00000260 -0.00000530
102733.80000000 0.00036440 -0.00010770 0.00003850 -0.00000950 0.00001350 -0.00002630
29098.17000000 0.00153640 -0.00045480 0.00016260 -0.00004010 0.00005870 -0.00012000
9492.33000000 0.00556280 -0.00165290 0.00059090 -0.00014580 0.00020570 -0.00039620
3426.34600000 0.01782860 -0.00534850 0.00191600 -0.00047270 0.00069770 -0.00144350
1335.89600000 0.05081180 -0.01560890 0.00559920 -0.00138220 0.00193150 -0.00365790
553.50260000 0.12571800 -0.04072220 0.01471710 -0.00363470 0.00543140 -0.01144970
240.69250000 0.25299350 -0.09187640 0.03356770 -0.00830710 0.01140250 -0.02093470
108.72930000 0.35959430 -0.16550280 0.06237530 -0.01548490 0.02391930 -0.05291360
50.26457000 0.27246950 -0.18360090 0.07240540 -0.01810670 0.02240970 -0.03314180
22.58004000 0.06359560 0.04772320 -0.01969540 0.00495790 0.00244170 -0.03572990
10.71432000 -0.00122450 0.50578510 -0.27814850 0.07274550 -0.12994700 0.34737590
5.09354600 0.00201170 0.50661980 -0.44779230 0.12462260 -0.14412390 0.19621750
2.24418300 -0.00093570 0.09464750 0.07571830 -0.03012510 -0.04266210 0.21600550
1.05957000 0.00042050 -0.00280280 0.72182450 -0.25472070 0.68771070 -2.54289500
0.46884900 -0.00017760 0.00244130 0.43305370 -0.31128130 0.08970370 2.53447060
0.10614300 0.00008640 -0.00072980 0.02190390 0.39641780 -2.20071600 0.65481180
0.05526200 -0.00008290 0.00069790 -0.01256510 0.58239440 1.16817660 -3.07838800
0.02546500 0.00003760 -0.00031470 0.00450140 0.19898060 0.68247570 2.18525880
0.01018600 -0.00000900 0.00007490 -0.00096630 0.00465100 0.09670200 -0.12137220
1 1 1 15 5
5181.15700000 0.00018720 -0.00006430 0.00001780 -0.00002460 0.00003720
1227.46100000 0.00164140 -0.00056350 0.00015780 -0.00021600 0.00030350
398.27120000 0.00908300 -0.00314250 0.00086990 -0.00120360 0.00181820
151.58670000 0.03689510 -0.01290430 0.00362100 -0.00495220 0.00694320
63.69633000 0.11355990 -0.04095070 0.01136290 -0.01573360 0.02391530
28.54733000 0.25317900 -0.09460300 0.02679910 -0.03658610 0.05029720
13.26129000 0.38016760 -0.15139560 0.04214160 -0.05944900 0.09593970
6.31035200 0.31020000 -0.11414090 0.03368180 -0.04678460 0.05786020
2.95187500 0.08777410 0.16320570 -0.05898500 0.07944800 -0.08846610
1.36537000 0.00294910 0.47321730 -0.15122720 0.27628380 -0.65664460
0.61141500 0.00131940 0.42451320 -0.20347950 0.27142190 0.11031280
0.25254800 -0.00042150 0.10183770 0.11806170 -0.79246970 1.61485710
0.10101900 0.00021980 -0.00167870 0.69383950 -0.46317480 -1.74849600
0.04040800 -0.00010630 0.00283920 0.31458520 0.84321160 0.31630340
0.01616300 0.00003320 -0.00076640 0.01638690 0.29045090 0.63388040
1 2 2 10 4
134.35650000 0.00082950 -0.00066820 0.00107010 -0.00145030
40.04189000 0.00686720 -0.00549600 0.00903560 -0.01239650
15.12976000 0.02978290 -0.02413250 0.03925760 -0.05422370
6.27699000 0.08973600 -0.07293950 0.12440160 -0.17800620
2.78141000 0.19339830 -0.15795350 0.25010250 -0.33545420
1.25360200 0.28934680 -0.21643350 0.28000330 -0.18766830
0.55740500 0.31794410 -0.18224060 -0.08899850 0.78380040
0.23975900 0.27588610 0.12624550 -0.62602520 0.22363430
0.09528700 0.15938330 0.44805130 -0.24875410 -1.28760100
0.03811500 0.07054350 0.48413330 0.81573960 0.96413090
1 3 3 6 2
4.24640000 0.03908400 -0.12201770
1.68310000 0.13383140 -0.36711890
0.66710000 0.36510790 -0.49912310
0.26440000 0.49496780 0.25518400
0.10480000 0.25144470 0.52213820
0.04150000 0.03832940 0.11207230
# VANADIUM (21s,15p,10d,6f) -> [6s,5p,4d,2f]
V Roos-ADZ-ANO
4
1 0 0 21 6
3321857.00000000 0.00000880 -0.00000260 0.00000100 0.00000000 0.00000000 0.00000000
497435.60000000 0.00006870 -0.00002040 0.00000740 -0.00000170 0.00000330 -0.00000540
113202.70000000 0.00036100 -0.00010750 0.00003890 -0.00000920 0.00001660 -0.00002720
32063.33000000 0.00152210 -0.00045390 0.00016420 -0.00003870 0.00007310 -0.00012220
10459.62000000 0.00551160 -0.00165010 0.00059670 -0.00014080 0.00025210 -0.00041000
3775.50600000 0.01766850 -0.00534000 0.00193530 -0.00045670 0.00087230 -0.00146550
1472.04000000 0.05038290 -0.01559340 0.00565820 -0.00133560 0.00235840 -0.00380660
609.93310000 0.12480880 -0.04072340 0.01489220 -0.00351830 0.00683810 -0.01159340
265.26340000 0.25172610 -0.09208410 0.03404070 -0.00805470 0.01385690 -0.02209190
119.86070000 0.35922650 -0.16636470 0.06349340 -0.01508270 0.03069540 -0.05334350
55.44891000 0.27416450 -0.18580410 0.07421810 -0.01773950 0.02615090 -0.03823630
24.98372000 0.06486330 0.04585460 -0.01908000 0.00455360 0.00874490 -0.02907220
11.88056000 -0.00116620 0.50807060 -0.28571740 0.07165820 -0.17680100 0.34559820
5.66031100 0.00198280 0.50692040 -0.45245900 0.12029780 -0.15916140 0.25792820
2.49570300 -0.00092240 0.09430990 0.09007790 -0.03297310 -0.08362760 0.02175320
1.17786600 0.00040990 -0.00270220 0.72508740 -0.24733060 1.01147820 -2.40280600
0.52004400 -0.00017020 0.00240070 0.42300420 -0.28548310 -0.22802420 2.70767500
0.11596500 0.00007890 -0.00067900 0.02042980 0.35331150 -2.26950100 -0.25108400
0.05893800 -0.00007520 0.00064630 -0.01164770 0.59079650 1.60659870 -2.02543500
0.02694600 0.00003490 -0.00029880 0.00432260 0.22227520 0.30163730 1.79308710
0.01077800 -0.00000850 0.00007270 -0.00095410 0.00404190 0.13033430 -0.03372380
1 1 1 15 5
5777.37700000 0.00018360 -0.00006410 0.00001790 -0.00002930 0.00003760
1368.67400000 0.00161110 -0.00056260 0.00015830 -0.00025550 0.00031060
444.12330000 0.00893310 -0.00314410 0.00087600 -0.00143690 0.00184300
169.09910000 0.03640770 -0.01295560 0.00365290 -0.00589370 0.00715630
71.10191000 0.11255930 -0.04131800 0.01154370 -0.01897940 0.02447010
31.90311000 0.25238890 -0.09610600 0.02735360 -0.04405560 0.05280940
14.85109000 0.38048750 -0.15458390 0.04343200 -0.07318490 0.09891910
7.08522700 0.31047820 -0.11487580 0.03382940 -0.05429490 0.06201690
3.32442200 0.08808030 0.16825760 -0.06114900 0.10392680 -0.12794370
1.54116400 0.00320000 0.47522200 -0.15596350 0.35080200 -0.64800290
0.69052000 0.00136800 0.41995650 -0.19423340 0.21455920 0.26641430
0.28542400 -0.00038780 0.10071520 0.12128510 -0.91179100 1.37800780
0.11417000 0.00021440 -0.00165100 0.68002870 -0.29944180 -1.66822500
0.04566800 -0.00010280 0.00277480 0.32526770 0.79383860 0.32032510
0.01826700 0.00003210 -0.00074620 0.01640420 0.24053480 0.68719140
1 2 2 10 4
155.85270000 0.00082400 -0.00073700 0.00111480 -0.00160610
46.49771000 0.00690790 -0.00615680 0.00949820 -0.01385620
17.62999000 0.03046120 -0.02746690 0.04217370 -0.06229780
7.35467200 0.09234490 -0.08414480 0.13485540 -0.20931580
3.27405100 0.19856960 -0.18070830 0.27482530 -0.38597190
1.48248200 0.29427800 -0.23594040 0.27099700 -0.04116230
0.66135100 0.31782360 -0.15454830 -0.17801220 0.90020360
0.28482600 0.27361460 0.19348160 -0.65249560 -0.17294460
0.11289900 0.15457840 0.46099510 -0.03686490 -1.00120500
0.04516000 0.05137880 0.41547910 0.73380860 0.90394100
1 3 3 6 2
5.90660000 0.04103170 -0.11078580
2.34120000 0.16050070 -0.38304920
0.92790000 0.39186680 -0.46986320
0.36780000 0.46817410 0.29209870
0.14580000 0.23292270 0.51792180
0.05780000 0.03878760 0.11509430
# CHROMIUM (21s,15p,10d,6f) -> [6s,5p,4d,2f]
CR Roos-ADZ-ANO
4
1 0 0 21 6
6177194.00000000 0.00000450 -0.00000140 0.00000000 0.00000000 0.00000000 0.00000000
924929.50000000 0.00003520 -0.00001060 0.00000380 0.00000000 0.00000160 -0.00000270
210486.50000000 0.00018520 -0.00005550 0.00002010 -0.00000480 0.00000920 -0.00001470
59620.05000000 0.00078170 -0.00023440 0.00008480 -0.00002000 0.00003570 -0.00005850
19450.76000000 0.00284000 -0.00085460 0.00030980 -0.00007390 0.00014470 -0.00022940
7022.05600000 0.00919120 -0.00277760 0.00100500 -0.00023660 0.00041230 -0.00068230
2738.76300000 0.02681960 -0.00823310 0.00299260 -0.00071610 0.00143310 -0.00225550
1135.81400000 0.07006660 -0.02215430 0.00805280 -0.00189060 0.00319370 -0.00535390
495.09230000 0.15802290 -0.05364420 0.01974040 -0.00475090 0.00983570 -0.01532300
224.74870000 0.28468010 -0.11084460 0.04123840 -0.00964650 0.01526100 -0.02636230
105.38360000 0.34784190 -0.17981180 0.06982360 -0.01712800 0.03887360 -0.05910420
50.19359000 0.21469600 -0.15326130 0.06194170 -0.01396960 0.01102890 -0.02750750
22.24957000 0.03639130 0.15704610 -0.07028210 0.01468510 0.01119260 0.00607140
10.98265000 -0.00233900 0.55798350 -0.35206530 0.09575890 -0.27550750 0.41885790
5.38366500 0.00157580 0.40642730 -0.38303600 0.09291530 -0.02447570 0.18358050
2.34368500 -0.00070320 0.05485290 0.26660970 -0.06694350 -0.14028950 -0.34679470
1.10520200 0.00028400 -0.00183770 0.70724400 -0.30576810 1.39136390 -1.98221100
0.48784800 -0.00010280 0.00145360 0.31331990 -0.17006770 -0.97588370 2.83069160
0.08959900 0.00002440 -0.00007650 0.00785530 0.74527870 -1.41883500 -1.93940600
0.03342300 -0.00001690 0.00023540 -0.00362720 0.39684270 1.71845830 0.89050600
0.01336900 0.00000600 -0.00004620 0.00107930 0.00528540 -0.15218120 0.33550720
1 1 1 15 5
6268.92100000 0.00018740 -0.00006560 0.00002110 -0.00004280 0.00004900
1485.11800000 0.00164430 -0.00057560 0.00018610 -0.00036790 0.00041520
481.91460000 0.00912080 -0.00322040 0.00103810 -0.00210200 0.00240430
183.51420000 0.03719650 -0.01327760 0.00430200 -0.00850300 0.00960040
77.19005000 0.11492610 -0.04237710 0.01371150 -0.02787310 0.03196840
34.65178000 0.25692940 -0.09833830 0.03212880 -0.06332420 0.07142640
16.14846000 0.38335940 -0.15697670 0.05144400 -0.10828590 0.12916330
7.71093900 0.30473540 -0.10861110 0.03596730 -0.07062480 0.10060060
3.60715400 0.08243440 0.18485070 -0.07642230 0.17670900 -0.34212040
1.66736200 0.00273620 0.47596480 -0.19422200 0.57084960 -0.83549890
0.73908800 0.00145720 0.40672300 -0.18560820 -0.03570800 1.41643780
0.30132600 -0.00032910 0.10212740 0.20105820 -1.25601300 -0.04974320
0.12053000 0.00022830 -0.00155650 0.68652460 0.40458460 -1.33599800
0.04821200 -0.00010210 0.00275350 0.26067750 0.58709910 0.97815560
0.01928500 0.00003220 -0.00077330 0.00171750 0.00688970 0.25778320
1 2 2 10 4
150.83410000 0.00118076 -0.00073170 0.00147090 -0.00198190
44.99723000 0.00966118 -0.00593860 0.01221630 -0.01633860
16.96088000 0.04140729 -0.02588100 0.05281196 -0.07298360
7.04015400 0.12131664 -0.07615180 0.16199100 -0.23037030
3.10387800 0.24095388 -0.15059490 0.29357778 -0.36806240
1.37589600 0.32484954 -0.16871590 0.23847460 0.09367552
0.59228200 0.32060330 -0.07194640 -0.23308910 0.77748431
0.24213800 0.23605297 0.19912700 -0.56415040 -0.16503670
0.09128400 0.09618844 0.30980514 -0.18723120 -0.99837170
0.03651400 0.02433110 0.61183718 0.71568988 0.83634879
1 3 3 6 2
7.71390000 0.03904982 -0.09216890
3.05750000 0.16805148 -0.36090680
1.21190000 0.40501469 -0.45590560
0.48030000 0.45078646 0.24749491
0.19040000 0.22761472 0.51827288
0.07550000 0.05358525 0.19289890
# MANGANESE (21s,15p,10d,6f) -> [6s,5p,4d,2f]
MN Roos-ADZ-ANO
4
1 0 0 21 6
3960805.00000000 0.00000870 -0.00000260 0.00000100 0.00000000 0.00000000 0.00000000
593115.50000000 0.00006800 -0.00002050 0.00000750 -0.00000180 0.00000280 -0.00000580
134976.80000000 0.00035740 -0.00010780 0.00003960 -0.00000940 0.00001420 -0.00002880
38230.67000000 0.00150710 -0.00045530 0.00016750 -0.00003980 0.00006220 -0.00012990
12471.54000000 0.00545760 -0.00165520 0.00060840 -0.00014450 0.00021660 -0.00043510
4501.74300000 0.01749970 -0.00535760 0.00197440 -0.00046990 0.00074070 -0.00155900
1755.21200000 0.04993510 -0.01565660 0.00577530 -0.00137120 0.00203370 -0.00404210
727.30390000 0.12388070 -0.04095100 0.01523350 -0.00363220 0.00580330 -0.01236980
316.36780000 0.25049690 -0.09287230 0.03492020 -0.00830490 0.01207350 -0.02356150
143.00980000 0.35895920 -0.16842450 0.06548770 -0.01572940 0.02604550 -0.05741360
66.21805000 0.27590170 -0.18918780 0.07702400 -0.01842520 0.02385160 -0.04110840
29.91896000 0.06596040 0.04616510 -0.01954550 0.00436730 0.00485290 -0.03230330
14.30318000 -0.00123720 0.51471840 -0.30058260 0.07696050 -0.14730130 0.37768110
6.83945100 0.00195630 0.50418490 -0.45625350 0.12103880 -0.14594950 0.26094310
3.01237400 -0.00090710 0.09186060 0.12027270 -0.03966160 -0.03547160 -0.00501200
1.41880800 0.00039750 -0.00258700 0.72812930 -0.26313840 0.77851700 -2.43265200
0.62362400 -0.00015930 0.00230800 0.40324530 -0.26294560 -0.08070840 2.70448470
0.13409800 0.00006830 -0.00059920 0.01779610 0.43299070 -2.04653000 -0.18863590
0.06554800 -0.00006470 0.00056840 -0.01018190 0.54643390 1.23053960 -1.98447500
0.02958400 0.00003130 -0.00027370 0.00400370 0.19067480 0.54467080 1.81069230
0.01183400 -0.00000790 0.00006890 -0.00092400 -0.00022150 0.08868420 -0.15215100
1 1 1 15 5
7048.27100000 0.00017840 -0.00006390 0.00001760 -0.00003520 0.00003830
1669.67800000 0.00156680 -0.00056100 0.00015600 -0.00030590 0.00032350
541.85710000 0.00871540 -0.00314650 0.00086970 -0.00173610 0.00188620
206.42950000 0.03571610 -0.01303980 0.00363280 -0.00712210 0.00752970
86.89334000 0.11121530 -0.04192160 0.01162420 -0.02325950 0.02535640
39.06309000 0.25160510 -0.09857340 0.02770210 -0.05418060 0.05694880
18.24725000 0.38123080 -0.15962520 0.04470710 -0.09199500 0.10353020
8.74128900 0.31029020 -0.11507290 0.03304800 -0.06717710 0.07872650
4.11933200 0.08812070 0.17705150 -0.06260660 0.13777230 -0.19226940
1.91480400 0.00359900 0.47737790 -0.16108730 0.46888220 -0.69137230
0.85789300 0.00145210 0.41264500 -0.17690520 0.10208170 0.61487770
0.35495000 -0.00033420 0.09948660 0.12091270 -1.04596100 0.92077360
0.14198000 0.00020600 -0.00159780 0.64429190 -0.06945110 -1.51537700
0.05679200 -0.00009730 0.00267830 0.35827300 0.68819970 0.36824920
0.02271700 0.00003030 -0.00071550 0.01972490 0.18214330 0.70160790
1 2 2 10 4
199.83570000 0.00086890 -0.00061410 0.00124530 -0.00144350
59.72176000 0.00740550 -0.00517230 0.01084020 -0.01243060
22.74772000 0.03343540 -0.02375470 0.04918380 -0.05807330
9.56500300 0.10222310 -0.07263280 0.16008170 -0.19535270
4.28549900 0.21763820 -0.15840410 0.32014190 -0.37455660
1.95097500 0.31388650 -0.20224890 0.26650740 0.04875240
0.87279600 0.32265140 -0.12237590 -0.28152510 0.78022240
0.37562100 0.24897740 0.19545300 -0.57570980 -0.11241070
0.14800900 0.11555480 0.39788320 -0.07034260 -1.10424800
0.05920400 0.03978050 0.51436970 0.67373320 0.97098940
1 3 3 6 2
9.54130000 0.03498520 -0.08024420
3.78180000 0.15976610 -0.34830930
1.49900000 0.39648690 -0.47839020
0.59410000 0.45515610 0.22560180
0.23550000 0.23977600 0.52997080
0.09330000 0.05663870 0.19214410
# IRON (21s,15p,10d,6f) -> [6s,5p,4d,2f]
FE Roos-ADZ-ANO
4
1 0 0 21 6
4316265.00000000 0.00000870 -0.00000260 0.00000000 0.00000000 0.00000000 0.00000000
646342.40000000 0.00006760 -0.00002020 0.00000660 -0.00000180 0.00000270 -0.00000570
147089.70000000 0.00035510 -0.00010650 0.00003470 -0.00000940 0.00001400 -0.00002870
41661.52000000 0.00149760 -0.00044950 0.00014670 -0.00003970 0.00006110 -0.00012810
13590.77000000 0.00542370 -0.00163470 0.00053290 -0.00014380 0.00021330 -0.00043330
4905.75000000 0.01739500 -0.00529340 0.00173040 -0.00046800 0.00072770 -0.00153520
1912.74600000 0.04966290 -0.01548620 0.00506480 -0.00136580 0.00200470 -0.00403960
792.60430000 0.12335570 -0.04059850 0.01338920 -0.00362260 0.00570610 -0.01216330
344.80650000 0.25002290 -0.09250400 0.03080250 -0.00829640 0.01195170 -0.02374360
155.89990000 0.35990370 -0.16905000 0.05821830 -0.01577060 0.02569760 -0.05631410
72.23091000 0.27899280 -0.19228400 0.06938660 -0.01858720 0.02403850 -0.04348580
32.72506000 0.06684860 0.04532080 -0.01668270 0.00410360 0.00461020 -0.02746690
15.66762000 -0.00530450 0.52919120 -0.28071900 0.07759400 -0.14507200 0.35854230
7.50348300 -0.00219420 0.52613700 -0.43502950 0.12054490 -0.14701850 0.29723730
3.31222300 -0.00156720 0.08634040 0.13102650 -0.04091310 -0.02284040 -0.05560670
1.55847100 0.00070060 -0.03666660 0.72871520 -0.26246710 0.74958120 -2.35786300
0.68391400 -0.00001330 -0.01644200 0.39852760 -0.25768170 -0.07729630 2.62219710
0.14675700 0.00007580 -0.00138020 0.01733970 0.43339760 -1.92800900 -0.09696180
0.07058300 -0.00006820 0.00098670 -0.00966160 0.54662560 1.06569450 -1.99104900
0.03144900 0.00003290 -0.00043850 0.00385200 0.18747110 0.60856320 1.72090500
0.01258000 -0.00000840 0.00010900 -0.00090970 0.00270480 0.09196060 -0.10051950
1 1 1 15 5
7721.48900000 0.00017940 -0.00005530 0.00001830 -0.00003460 0.00003990
1829.12600000 0.00157650 -0.00048580 0.00016140 -0.00030210 0.00034850
593.62800000 0.00878210 -0.00273220 0.00090230 -0.00170710 0.00197160
226.20540000 0.03607770 -0.01136920 0.00377270 -0.00706390 0.00815410
95.26145000 0.11272930 -0.03684800 0.01213510 -0.02300820 0.02661730
42.85920000 0.25609280 -0.08750780 0.02898860 -0.05424340 0.06262640
20.04971000 0.38909430 -0.14330720 0.04708140 -0.09111680 0.10665340
9.62088500 0.31513030 -0.09976090 0.03395630 -0.06773050 0.09339330
4.54137100 0.07892750 0.18578570 -0.06721070 0.14812740 -0.23558910
2.11350000 -0.01959520 0.47909010 -0.17287650 0.46037010 -0.68343630
0.94720100 -0.01837930 0.40815100 -0.16620750 0.03915710 0.63114560
0.39124300 -0.00505370 0.09750330 0.14589740 -0.91332880 0.89696110
0.15649700 0.00027940 -0.00155180 0.61178550 -0.15696580 -1.38206000
0.06259900 -0.00022310 0.00263140 0.35925890 0.64005450 0.16944950
0.02504000 0.00006380 -0.00070260 0.04073560 0.28359880 0.76562060
1 2 2 10 4
217.36880000 0.00090860 -0.00072370 0.00125890 -0.00161930
64.99976000 0.00775700 -0.00612900 0.01092110 -0.01394030
24.77314000 0.03509610 -0.02813160 0.04980140 -0.06542380
10.43614000 0.10690640 -0.08623050 0.16077490 -0.22105340
4.67965300 0.22354780 -0.18379140 0.32346140 -0.41836770
2.12562200 0.31482280 -0.22300410 0.24231990 0.18487330
0.94524200 0.31706310 -0.09948400 -0.34487070 0.78688110
0.40268500 0.24533970 0.24250460 -0.54964040 -0.34311580
0.15665100 0.11980180 0.42175960 0.03680090 -0.87041820
0.06266000 0.04248370 0.43580570 0.65109530 0.90154760
1 3 3 6 2
11.27490000 0.03258760 -0.07378730
4.46900000 0.15612850 -0.35717230
1.77130000 0.40094740 -0.48333090
0.70210000 0.45321070 0.23975430
0.27830000 0.23899830 0.52100980
0.11030000 0.05966160 0.18732480
# COBALT (21s,15p,10d,6f) -> [6s,5p,4d,2f]
CO Roos-ADZ-ANO
4
1 0 0 21 6
4676708.00000000 0.00000860 -0.00000260 0.00000100 0.00000000 0.00000000 0.00000000
700317.20000000 0.00006700 -0.00002040 0.00000760 -0.00000170 0.00000350 -0.00000550
159373.00000000 0.00035240 -0.00010750 0.00004000 -0.00000890 0.00001770 -0.00002790
45140.67000000 0.00148620 -0.00045380 0.00016920 -0.00003790 0.00007790 -0.00012220
14725.75000000 0.00538250 -0.00165000 0.00061480 -0.00013730 0.00026890 -0.00042470
5315.44800000 0.01726470 -0.00534190 0.00199590 -0.00044680 0.00093000 -0.00145680
2072.49800000 0.04930400 -0.01562390 0.00584290 -0.00130530 0.00252090 -0.00399180
858.82310000 0.12253550 -0.04092880 0.01543990 -0.00346240 0.00732690 -0.01146260
373.64370000 0.24860380 -0.09312740 0.03551540 -0.00794870 0.01498120 -0.02386790
168.96820000 0.35837910 -0.16965500 0.06696130 -0.01512480 0.03342110 -0.05222480
78.31971000 0.27841060 -0.19245090 0.07961680 -0.01794030 0.02931210 -0.04836930
35.53724000 0.06785880 0.04347140 -0.01872100 0.00395780 0.00996530 -0.01193170
17.04735000 -0.00115750 0.51737040 -0.31042280 0.07479190 -0.19610040 0.30946350
8.17553400 0.00192300 0.50464650 -0.46054150 0.11490080 -0.17626490 0.39054300
3.61157800 -0.00088960 0.09201290 0.13587240 -0.04223380 -0.03861910 -0.28532140
1.69746800 0.00038520 -0.00234550 0.73020260 -0.24686420 1.08415130 -2.05903400
0.74363600 -0.00015140 0.00224230 0.39330010 -0.24198820 -0.42626710 2.57812780
0.15832500 0.00006130 -0.00053850 0.01679520 0.37226090 -1.91956200 -0.61815020
0.07500900 -0.00005670 0.00050120 -0.00930160 0.56759560 1.37322520 -1.30766700
0.03309300 0.00002780 -0.00024560 0.00375190 0.21737940 0.27764580 1.32262520
0.01323700 -0.00000730 0.00006420 -0.00090600 0.00352470 0.13569010 0.10033550
1 1 1 15 5
8421.84200000 0.00017490 -0.00006400 0.00001880 -0.00003830 0.00003990
1995.00000000 0.00153770 -0.00056240 0.00016620 -0.00033620 0.00035810
647.48550000 0.00857460 -0.00316260 0.00093160 -0.00189450 0.00197280
246.77950000 0.03528970 -0.01316530 0.00389910 -0.00789320 0.00841770
103.96890000 0.11048560 -0.04258770 0.01259830 -0.02567960 0.02674400
46.81052000 0.25156270 -0.10095360 0.03016540 -0.06112280 0.06551270
21.92703000 0.38208840 -0.16409550 0.04922890 -0.10201960 0.10577100
10.53715000 0.30945670 -0.11461140 0.03475150 -0.07728850 0.10794080
4.98067800 0.08757280 0.18585070 -0.07188090 0.18257780 -0.29257760
2.31982400 0.00382660 0.48071240 -0.18284560 0.51785750 -0.65412750
1.03960900 0.00151230 0.40513110 -0.15347360 -0.05554230 0.76754230
0.42892100 -0.00028530 0.09651020 0.15599370 -0.93997170 0.67550470
0.17156800 0.00020140 -0.00155780 0.59752060 -0.05577780 -1.32197400
0.06862700 -0.00009280 0.00261270 0.36419420 0.61553970 0.22022440
0.02745100 0.00002890 -0.00069720 0.04018450 0.23599690 0.76020010
1 2 2 10 4
237.59280000 0.00092700 -0.00084720 0.00120630 -0.00171410
71.08881000 0.00793870 -0.00721600 0.01046470 -0.01490830
27.11903000 0.03606410 -0.03323240 0.04802990 -0.06950530
11.44826000 0.10968160 -0.10231590 0.15456280 -0.23750360
5.13954200 0.22645780 -0.21395030 0.31068290 -0.45108020
2.33269400 0.31367760 -0.24295660 0.20905210 0.26005330
1.03403000 0.31243550 -0.06620310 -0.35934790 0.80108240
0.43789900 0.24628330 0.29378190 -0.51288440 -0.47137080
0.16896300 0.12633170 0.41673020 0.07429740 -0.71721040
0.06758500 0.03900340 0.37130920 0.68550190 0.82498910
1 3 3 6 2
12.84030000 0.03236910 -0.07453890
5.08940000 0.15788750 -0.37667740
2.01720000 0.41073330 -0.47481310
0.79960000 0.45170690 0.27648130
0.31690000 0.22855470 0.50315310
0.12560000 0.05597530 0.17676000
# NICKEL (21s,15p,10d,6f) -> [6s,5p,4d,2f]
NI Roos-ADZ-ANO
4
1 0 0 21 6
5048010.00000000 0.00000860 -0.00000260 0.00000100 0.00000000 0.00000000 0.00000000
755918.10000000 0.00006680 -0.00002040 0.00000770 -0.00000170 0.00000360 -0.00000560
172026.20000000 0.00035100 -0.00010760 0.00004030 -0.00000890 0.00001810 -0.00002900
48724.57000000 0.00148020 -0.00045410 0.00017020 -0.00003750 0.00007960 -0.00012620
15894.89000000 0.00536130 -0.00165120 0.00061850 -0.00013620 0.00027480 -0.00044210
5737.46800000 0.01719850 -0.00534630 0.00200800 -0.00044320 0.00094960 -0.00150170
2237.05100000 0.04912750 -0.01564110 0.00587970 -0.00129480 0.00257820 -0.00416600
927.03020000 0.12216700 -0.04099880 0.01554880 -0.00343810 0.00748690 -0.01179840
403.34610000 0.24810880 -0.09339290 0.03580900 -0.00790000 0.01536150 -0.02506610
182.42820000 0.35826230 -0.17040030 0.06764850 -0.01506930 0.03423590 -0.05358670
84.58917000 0.27910230 -0.19374000 0.08065480 -0.01791070 0.03032360 -0.05236170
38.42293000 0.06830140 0.04354050 -0.01892620 0.00392190 0.00992020 -0.00783680
18.46879000 -0.00118350 0.51950270 -0.31545840 0.07504680 -0.20137340 0.31051000
8.86819000 0.00191620 0.50372390 -0.46110780 0.11324250 -0.18303880 0.44043500
3.91887000 -0.00088450 0.09139080 0.14489870 -0.04393570 -0.02175280 -0.39622500
1.83985300 0.00038170 -0.00227360 0.73044870 -0.24438380 1.09749980 -2.00536500
0.80466300 -0.00014830 0.00220820 0.38778550 -0.23485420 -0.46797710 2.63047080
0.16984600 0.00005850 -0.00051330 0.01622800 0.36865540 -1.85498200 -0.80559900
0.07937000 -0.00005370 0.00047480 -0.00891480 0.57243370 1.32221160 -1.12092700
0.03470000 0.00002660 -0.00023480 0.00364400 0.21592430 0.29731170 1.36863090
0.01388000 -0.00000710 0.00006240 -0.00089650 0.00028770 0.11571620 -0.01542830
1 1 1 15 5
9148.79600000 0.00017360 -0.00006400 0.00001960 -0.00004290 0.00004470
2167.17100000 0.00152660 -0.00056290 0.00017310 -0.00037840 0.00042100
703.38570000 0.00852130 -0.00316920 0.00097220 -0.00212800 0.00221460
268.13420000 0.03513410 -0.01321830 0.00407440 -0.00891460 0.00994010
113.00780000 0.11025030 -0.04287100 0.01321020 -0.02898040 0.03007480
50.91339000 0.25168060 -0.10196740 0.03171290 -0.06949990 0.07851530
23.87740000 0.38250460 -0.16592570 0.05192370 -0.11563460 0.11657620
11.48924000 0.30893670 -0.11411670 0.03605130 -0.09018240 0.15823130
5.43688400 0.08722900 0.18968800 -0.07725320 0.22442350 -0.46936450
2.53383700 0.00392060 0.48171720 -0.19414970 0.59429600 -0.66531670
1.13530900 0.00153920 0.40202030 -0.14772330 -0.16225690 1.24799050
0.46789100 -0.00026550 0.09551930 0.17187530 -1.03404300 0.06088250
0.18715600 0.00019940 -0.00154890 0.60426630 0.15003200 -1.22401600
0.07486200 -0.00009090 0.00258830 0.35544100 0.61273400 0.59511470
0.02994500 0.00002840 -0.00069060 0.02125060 0.09486060 0.50804730
1 2 2 10 4
258.86670000 0.00095250 -0.00092610 0.00123660 -0.00177870
77.49604000 0.00817990 -0.00792440 0.01074820 -0.01571750
29.58972000 0.03730820 -0.03662670 0.04958940 -0.07273200
12.51527000 0.11328720 -0.11305370 0.15987740 -0.25411760
5.62446800 0.23147570 -0.23263250 0.31923220 -0.46309120
2.55130300 0.31613600 -0.24935030 0.17919010 0.36602760
1.12806000 0.31084320 -0.03532690 -0.41307200 0.75610370
0.47537300 0.24210240 0.32694740 -0.47494000 -0.60471820
0.18212800 0.12298390 0.41969840 0.17118430 -0.55810490
0.07285100 0.03516760 0.31817540 0.63979400 0.78181900
1 3 3 6 2
14.21560000 0.03449540 -0.07796490
5.63450000 0.16793190 -0.39359110
2.23330000 0.42354040 -0.45649420
0.88520000 0.44325990 0.31147600
0.35090000 0.21579090 0.49201070
0.13910000 0.05136220 0.16482550
# COPPER (21s,15p,10d,6f) -> [6s,5p,4d,2f]
CU Roos-ADZ-ANO
4
1 0 0 21 6
9148883.00000000 0.00000450 -0.00000140 0.00000000 0.00000000 0.00000000 0.00000000
1369956.00000000 0.00003470 -0.00001070 0.00000400 0.00000000 0.00000170 -0.00000290
311782.60000000 0.00018240 -0.00005610 0.00002100 -0.00000450 0.00000940 -0.00001540
88318.80000000 0.00077000 -0.00023700 0.00008860 -0.00001870 0.00003650 -0.00006340
28815.53000000 0.00279760 -0.00086380 0.00032360 -0.00006950 0.00014820 -0.00023880
10403.46000000 0.00905600 -0.00280830 0.00105020 -0.00022030 0.00042260 -0.00074630
4057.79100000 0.02644080 -0.00832980 0.00312940 -0.00067530 0.00147000 -0.00232870
1682.97400000 0.06918040 -0.02245400 0.00843860 -0.00176120 0.00328320 -0.00594890
733.75430000 0.15647990 -0.05456570 0.02077020 -0.00452220 0.01014890 -0.01569050
333.26770000 0.28318800 -0.11339210 0.04369710 -0.00904300 0.01588480 -0.03044290
156.43380000 0.34834740 -0.18512600 0.07460190 -0.01670180 0.04068720 -0.05907700
74.69721000 0.21729720 -0.15873810 0.06696040 -0.01288420 0.01192630 -0.04167230
33.32262000 0.03723950 0.16600910 -0.07944260 0.01333560 0.01022030 0.03684610
16.62237000 -0.00258070 0.56808840 -0.38487520 0.09790590 -0.29168770 0.38295340
8.20826000 0.00156040 0.39505050 -0.37246620 0.07249740 -0.02332030 0.36386430
3.60940000 -0.00067990 0.05193440 0.31938580 -0.06056550 -0.06553060 -0.83790950
1.68344900 0.00026190 -0.00105780 0.70435860 -0.29718440 1.32294460 -1.33277500
0.73375700 -0.00008680 0.00123940 0.27996240 -0.10637610 -1.05594100 2.35852380
0.11020700 0.00001770 -0.00011970 0.00579100 0.79532710 -1.23087800 -1.82846500
0.03878600 -0.00001290 0.00008860 -0.00266520 0.30758250 1.65313940 1.20324560
0.01551400 0.00000490 -0.00003400 0.00095220 0.01483550 -0.20155160 0.04477910
1 1 1 15 5
9713.25300000 0.00017840 -0.00006580 0.00002260 -0.00004700 0.00004950
2300.88900000 0.00156860 -0.00057820 0.00019820 -0.00041560 0.00048660
746.77060000 0.00875430 -0.00325660 0.00112040 -0.00232770 0.00245540
284.68060000 0.03608110 -0.01357800 0.00466570 -0.00979250 0.01150310
119.99990000 0.11299150 -0.04399850 0.01521570 -0.03165890 0.03321540
54.07386000 0.25664090 -0.10418090 0.03608110 -0.07599310 0.09109850
25.37321000 0.38518750 -0.16768020 0.05925500 -0.12447490 0.12482900
12.20962000 0.30288080 -0.10714430 0.03709930 -0.09551570 0.19632250
5.75742100 0.08164480 0.20500460 -0.09339450 0.27896170 -0.67869170
2.67340200 0.00338810 0.48293960 -0.22900240 0.62767590 -0.49863740
1.18683500 0.00157700 0.39022330 -0.12323690 -0.32615190 1.47981130
0.48159300 -0.00022080 0.09437740 0.23118240 -1.00099000 -0.46342030
0.19263700 0.00021200 -0.00154480 0.60241090 0.33267140 -0.93055400
0.07705500 -0.00008950 0.00264390 0.30652420 0.54404040 0.69217010
0.03082200 0.00002840 -0.00072740 0.01307760 0.05542390 0.36845720
1 2 2 10 4
249.34970000 0.00126400 -0.00155310 0.00186920 -0.00233540
74.63837000 0.01063890 -0.01311300 0.01612510 -0.02290710
28.37641000 0.04720950 -0.05895500 0.07240920 -0.09394700
11.94893000 0.13793660 -0.17782060 0.23628630 -0.37675940
5.31764600 0.26266750 -0.32716810 0.38296120 -0.32713530
2.36441700 0.33241630 -0.24099740 -0.16793750 0.95009690
1.01238600 0.30779900 0.18960650 -0.68246030 -0.04648790
0.40677300 0.21664100 0.50340450 0.08869930 -0.88560220
0.14733100 0.08407720 0.30703590 0.60278640 0.54282850
0.05893200 0.00504380 0.03253970 0.14438100 0.32722400
1 3 3 6 2
15.43330000 0.03901820 -0.08437670
6.11720000 0.18754340 -0.41437330
2.42460000 0.44621250 -0.41723570
0.96100000 0.42647410 0.35876800
0.38090000 0.19155910 0.47774570
0.15100000 0.04165180 0.15423760
# ZINC (21s,15p,10d,6f) -> [6s,5p,4d,2f]
ZN Roos-ADZ-ANO
4
1 0 0 21 6
5820021.00000000 0.00000860 -0.00000260 0.00000100 0.00000000 0.00000000 0.00000000
871523.40000000 0.00006650 -0.00002050 0.00000780 -0.00000170 0.00000270 -0.00000590
198335.00000000 0.00034950 -0.00010800 0.00004080 -0.00000910 0.00001370 -0.00003010
56176.31000000 0.00147380 -0.00045590 0.00017230 -0.00003860 0.00005980 -0.00013300
18325.82000000 0.00533830 -0.00165780 0.00062590 -0.00013990 0.00020950 -0.00045660
6614.95500000 0.01712710 -0.00536850 0.00203290 -0.00045590 0.00071120 -0.00158960
2579.19900000 0.04894090 -0.01571240 0.00595460 -0.00133090 0.00197450 -0.00428140
1068.84900000 0.12179340 -0.04122570 0.01576690 -0.00354270 0.00559090 -0.01258460
465.10450000 0.24765890 -0.09406410 0.03637540 -0.00814300 0.01189240 -0.02556620
210.41300000 0.35824320 -0.17199640 0.06892730 -0.01561320 0.02539150 -0.05827530
97.61629000 0.27981700 -0.19585000 0.08237330 -0.01853580 0.02475170 -0.05034830
44.38020000 0.06857580 0.04532440 -0.02009310 0.00413200 0.00312860 -0.02002860
21.42308000 -0.00131270 0.52445220 -0.32530080 0.07898840 -0.14558310 0.36143710
10.30891000 0.00191630 0.50060100 -0.46020860 0.11413160 -0.14872710 0.36964340
4.55364500 -0.00087910 0.08947690 0.16339080 -0.04867670 0.03235680 -0.27535280
2.13282100 0.00037780 -0.00217430 0.72999360 -0.25153870 0.66517080 -2.09870600
0.92969700 -0.00014330 0.00213750 0.37667470 -0.23375600 -0.09666510 2.46453010
0.19214700 0.00005410 -0.00046910 0.01508170 0.43801720 -1.65751300 -0.10951070
0.08759500 -0.00004910 0.00043030 -0.00822400 0.55217390 0.75108880 -1.76128800
0.03770200 0.00002470 -0.00021650 0.00344840 0.16985730 0.73491840 1.53073600
0.01508100 -0.00000670 0.00005910 -0.00087620 0.00249730 0.07323190 -0.07747830
1 1 1 15 5
10684.58000000 0.00017140 -0.00006410 0.00001680 -0.00003600 0.00004200
2530.90300000 0.00150870 -0.00056380 0.00014820 -0.00031830 0.00037880
821.48200000 0.00843680 -0.00318040 0.00083380 -0.00178740 0.00208760
313.25220000 0.03489610 -0.01331030 0.00350650 -0.00753410 0.00897610
132.10940000 0.10993590 -0.04336340 0.01141350 -0.02449690 0.02862580
59.58751000 0.25205640 -0.10373190 0.02756400 -0.05930450 0.07089200
28.00399000 0.38327840 -0.16900020 0.04514620 -0.09830750 0.11494810
13.50425000 0.30782600 -0.11286720 0.03039090 -0.07579650 0.11746310
6.40188100 0.08651150 0.19638980 -0.06646510 0.18815810 -0.33659140
2.98576900 0.00408220 0.48297950 -0.16153150 0.46903910 -0.64064250
1.33690200 0.00158570 0.39676170 -0.13642790 -0.03999370 0.74529540
0.54996100 -0.00023230 0.09411040 0.11657870 -0.81822090 0.70157210
0.21998400 0.00019580 -0.00153060 0.54683600 -0.22067370 -1.15028400
0.08799400 -0.00008780 0.00254790 0.41490790 0.53820720 -0.05687820
0.03519800 0.00002740 -0.00067970 0.07954380 0.36284880 0.84283010
1 2 2 10 4
305.01150000 0.00102500 -0.00138600 0.00152390 -0.00179460
91.40003000 0.00884670 -0.01201630 0.01363620 -0.01752960
34.95829000 0.04068310 -0.05596400 0.06257500 -0.07605900
14.83697000 0.12323990 -0.17605410 0.21698560 -0.30775460
6.68074800 0.24793300 -0.34913890 0.40159130 -0.40478260
3.02902600 0.33086680 -0.27309330 -0.16958970 0.86315710
1.33483900 0.31736350 0.21104720 -0.70399180 0.12409940
0.55860800 0.22301480 0.51804310 0.13084190 -0.93622630
0.21174300 0.08092210 0.26108130 0.59401250 0.39627950
0.08469700 0.00354320 0.02024490 0.18018630 0.51834500
1 3 3 6 2
16.57440000 0.04557150 -0.09412220
6.56950000 0.21536030 -0.43664550
2.60390000 0.46964770 -0.37405330
1.03210000 0.40406900 0.42861550
0.40910000 0.16303650 0.47241450
0.16210000 0.02361610 0.09871230
# BASIS="Roos Augmented Triple Zeta ANO"
#Elements References
#-------- ----------
#H - Ne: P.O. Widmark, P.A. Malmqvist, B. Roos, Theor. Chim. Acta, 77,
# 291 (1990).
#Na - Ar: P.O. Widmark, B. J. Persson and B. Roos Theor. Chim. Acta, 79,
# 419 (1991).
#Sc - Zn: R. Pou-Amerigo, M. Merchan, I. Nebot-Gil, P.O. Widmark and B. Roos,
# Theor. Chim. Acta, 92, 149 (1995).
#
# HYDROGEN (8s,4p,3d) -> [4s,3p,2d]
H Roos-ATZ-ANO
3
1 0 0 8 4
188.61445000 0.00096390 -0.00131190 0.00242240 -0.01157010
28.27659600 0.00749200 -0.01034510 0.02033820 -0.08371540
6.42483000 0.03759540 -0.05049530 0.08963940 -0.44516630
1.81504100 0.14339500 -0.20738550 0.44229070 -1.14627100
0.59106300 0.34863630 -0.43508850 0.57571440 2.50318710
0.21214900 0.43829740 -0.02472970 -0.98028900 -1.58284930
0.07989100 0.16510660 0.32252600 -0.67215380 0.03096569
0.02796200 0.02102290 0.70727540 1.14176850 0.30862864
1 1 1 4 3
2.30500000 0.11279020 -0.21086880 0.75995010
0.80675000 0.41850750 -0.59437960 0.16461590
0.28236200 0.47000770 0.08968890 -1.37101400
0.09882700 0.18262600 0.86116340 1.05931550
1 2 2 3 2
1.81900000 0.27051340 -0.79380350
0.72760000 0.55101250 -0.09142520
0.29104000 0.33108660 0.86200330
# HELIUM (9s,4p,3d) -> [4s,3p,2d]
HE Roos-ATZ-ANO
3
1 0 0 9 4
1149.27050000 0.00035774 -0.00053060 0.00070544 -0.00047220
172.04457000 0.00277289 -0.00403300 0.00705199 -0.01047220
39.08046500 0.01429838 -0.02258040 0.03126037 -0.01940990
11.03617300 0.05586749 -0.10262550 0.32197965 -0.71273560
3.56415200 0.16336284 -0.45771141 1.00474880 -0.01013290
1.24044300 0.33133146 -0.60596530 -1.29080400 1.93433390
0.44731600 0.41429728 0.57131336 -0.47258960 -2.54165900
0.16420600 0.18903228 0.54758341 0.95308829 0.89814050
0.05747200 0.00515606 0.01165900 0.05061692 0.54395940
1 1 1 4 3
4.55000000 0.08926060 -0.18673500 0.85489228
1.59250000 0.38050238 -0.51173450 0.10926707
0.55737500 0.44912372 -0.19815060 -1.26381200
0.19508100 0.27765440 0.99587976 0.90243325
1 2 2 3 2
3.40000000 0.28055213 -0.95147161
1.36000000 0.56558317 0.18505878
0.54400000 0.30332967 0.69874000
# LITHIUM (14s,9p,4d,3f) -> [5s,4p,3d,2f]
LI Roos-ATZ-ANO
4
1 0 0 14 5
9497.93440000 0.00007470 -0.00001100 0.00000640 -0.00004010 0.00015530
1416.81120000 0.00058360 -0.00008570 0.00004890 -0.00031020 0.00121290
321.45994000 0.00306100 -0.00045070 0.00026580 -0.00164650 0.00634650
91.12416300 0.01260110 -0.00186300 0.00106850 -0.00663950 0.02593170
29.99989100 0.04234720 -0.00635750 0.00397710 -0.02266020 0.08532950
11.01763100 0.11475800 -0.01776730 0.01120300 -0.05824470 0.21962470
4.37280100 0.23936590 -0.03979680 0.03121890 -0.12226070 0.40388970
1.83125600 0.35759180 -0.07012820 0.06165080 -0.13524710 0.36488270
0.80226100 0.30337580 -0.10294690 0.15065020 -0.05426510 -0.55096830
0.36264800 0.08637930 -0.09370780 0.18747830 0.08320130 -1.38761000
0.11399500 0.00264390 0.22012880 -1.09410700 1.74793500 1.98390880
0.05123700 0.00121700 0.59337740 -0.29242230 -1.64630700 -0.75902980
0.02246800 0.00056200 0.29452750 0.84809440 -0.74085420 -0.68444260
0.00786000 0.00001970 0.02495030 0.44800090 1.30386500 0.64145200
1 1 1 9 4
13.11950400 0.00144900 -0.00232680 0.00948250 -0.01053320
3.07742420 0.00799580 -0.01122420 0.06320780 -0.07342820
1.09880050 0.02134850 -0.03446260 0.17514660 -0.24101740
0.43577840 0.05011950 -0.03387750 0.57689390 -0.88596330
0.18024320 0.19547390 -0.45445200 0.55635160 1.62517800
0.07613330 0.41911190 -0.49630840 -1.29108200 -0.33356840
0.03254650 0.34816470 0.48858790 0.20705210 -1.25048500
0.01401820 0.15059750 0.56023390 0.42867280 0.94681210
0.00490640 0.01570330 0.07028070 0.00433120 0.20398210
1 2 2 4 3
0.45000000 0.02237290 -0.03046180 0.17667930
0.15750000 0.37508790 -0.57345880 0.99447180
0.05512500 0.46891730 -0.27418710 -1.55262100
0.01929380 0.36536290 0.95628830 0.87869010
1 3 3 3 2
0.24000000 0.38777830 -0.37956520
0.09600000 0.40160980 -0.61030860
0.03840000 0.44614990 1.09006880
# BERYLLIUM (14s,9p,4d,3f) -> [5s,4p,3d,2f]
BE Roos-ATZ-ANO
4
1 0 0 14 5
22628.59900000 0.00005330 -0.00001020 0.00001240 -0.00001630 0.00002030
3372.31810000 0.00041810 -0.00008040 0.00009760 -0.00010870 0.00013930
760.35040000 0.00222600 -0.00042810 0.00051670 -0.00072720 0.00089930
211.74048000 0.00956280 -0.00184870 0.00225260 -0.00232140 0.00303920
67.22346800 0.03481790 -0.00680080 0.00822820 -0.01240240 0.01555530
23.37217700 0.10594610 -0.02137190 0.02644130 -0.02509110 0.03697740
8.72137300 0.24566320 -0.05303520 0.06578970 -0.11646220 0.15845460
3.46809100 0.38607360 -0.10045770 0.13010640 -0.06311670 0.08359830
1.45214400 0.31037320 -0.13751390 0.19754920 -0.67003370 0.95775190
0.60861500 0.06389400 -0.06507040 0.07492650 1.22635800 -3.52772300
0.25768600 -0.00153140 0.32457320 -1.38872200 1.07468780 3.75338910
0.10417600 0.00118250 0.61816430 0.15458290 -2.96245500 -1.19402400
0.04242700 -0.00025210 0.20476750 1.02601810 1.56000350 -1.24778000
0.01484900 0.00007380 0.00430350 0.02577770 0.28184410 1.35910940
1 1 1 9 4
33.71018400 0.00103780 -0.00121420 0.00258730 -0.00228730
8.05764950 0.00660870 -0.00561260 0.02089540 -0.05162490
2.83647140 0.02155900 -0.02547970 0.05737160 -0.02179070
1.09996570 0.06087780 -0.01144150 0.26426850 -1.01121800
0.44339640 0.20355730 -0.51385070 1.06476000 0.73527740
0.18222640 0.45796690 -0.49080920 -1.43630700 0.91566940
0.07572410 0.36859060 0.72214520 -0.05473260 -1.93169500
0.03168540 0.06306410 0.43076220 0.77703460 1.16330190
0.01108990 0.00210970 0.00225560 -0.03205040 0.20468350
1 2 2 4 3
1.40000000 0.00667730 -0.01038680 0.18372870
0.49000000 0.24681340 0.89258070 0.84247000
0.17150000 0.65744630 -0.15070990 -1.49449700
0.06002500 0.25351910 -0.68121650 1.11748040
1 3 3 3 2
0.50000000 0.32812970 -1.10394400
0.20000000 0.65980420 0.65022980
0.08000000 0.16284720 0.35201450
# BORON (14s,9p,4d,3f) -> [5s,4p,3d,2f]
B Roos-ATZ-ANO
4
1 0 0 14 5
33360.21700000 0.00005830 -0.00001210 0.00001210 -0.00001800 0.00002150
4972.09520000 0.00045650 -0.00009500 0.00009450 -0.00012920 0.00013760
1125.64170000 0.00240890 -0.00050280 0.00049970 -0.00077710 0.00096490
316.49136000 0.01016310 -0.00212640 0.00211920 -0.00278200 0.00280310
102.00726000 0.03609550 -0.00767440 0.00765190 -0.01256000 0.01654500
36.29587300 0.10598100 -0.02321790 0.02340450 -0.03012700 0.03061560
13.97141000 0.23956540 -0.05694680 0.05811560 -0.11132910 0.16803220
5.74115600 0.37377260 -0.10625770 0.11167390 -0.10474970 0.02641520
2.49426800 0.30814650 -0.14576940 0.17056230 -0.45988410 0.82053220
1.11420200 0.07769280 -0.04302850 0.01726760 0.67401790 -2.15453300
0.42154900 0.00147970 0.37194410 -0.99890440 1.50425190 1.02175820
0.16963300 0.00049910 0.56520900 -0.22657220 -2.47604300 1.70610160
0.06853500 -0.00002620 0.19212690 1.02945500 0.57766700 -3.08376400
0.02398700 0.00002360 0.02191280 0.22137860 0.74299930 1.80833780
1 1 1 9 4
55.00000000 0.00101860 -0.00077760 0.00075900 -0.00322100
13.36610100 0.00739580 -0.00577680 0.00591510 -0.03257940
4.13539400 0.03225140 -0.02261340 0.01360090 -0.13130910
1.48125600 0.09834640 -0.06968340 0.03206280 -0.68095730
0.60213600 0.23180240 -0.25511460 0.62952610 -0.34919830
0.25563600 0.34124360 -0.36077860 0.17326490 1.39374620
0.11115100 0.29329830 0.06123950 -0.89178530 -0.35297960
0.04764800 0.16959510 0.29599380 -0.35355500 -0.77473540
0.01667700 0.15075690 0.66292780 0.84690410 0.57687380
1 2 2 4 3
1.20000000 0.08034580 -0.12246280 0.51304620
0.42000000 0.42193580 -0.56047330 0.50979380
0.14700000 0.46391670 -0.08942600 -1.31899900
0.05145000 0.28557340 0.90159380 0.86638550
1 3 3 3 2
0.85000000 0.18252190 -0.47733130
0.34000000 0.39464530 -0.65781140
0.13600000 0.61043750 0.95136720
# CARBON (14s,9p,4d,3f) -> [5s,4p,3d,2f]
C Roos-ATZ-ANO
4
1 0 0 14 5
50557.50100000 0.00005530 -0.00001200 0.00001190 -0.00001560 0.00001740
7524.78560000 0.00043430 -0.00009400 0.00009270 -0.00011400 0.00012320
1694.32760000 0.00231590 -0.00050280 0.00049890 -0.00067310 0.00076340
472.82279000 0.00987290 -0.00214760 0.00211800 -0.00253230 0.00270030
151.71075000 0.03521950 -0.00779420 0.00777840 -0.01090030 0.01267800
53.91874600 0.10419380 -0.02376340 0.02363280 -0.02778070 0.03028660
20.65931100 0.24127410 -0.06002350 0.06163060 -0.09587130 0.12014640
8.38397600 0.38401740 -0.11539850 0.11896800 -0.12478060 0.12427730
3.57701500 0.30823710 -0.15390090 0.18806210 -0.39324600 0.55304310
1.54711800 0.06830550 -0.01459460 -0.05403040 0.67960040 -1.66049700
0.61301300 0.00077820 0.38958490 -0.98141370 1.19786900 0.21977070
0.24606800 0.00099050 0.53972910 -0.10967580 -1.89795200 2.65683290
0.09908700 -0.00008930 0.18840600 0.88473560 -0.00446140 -3.59655600
0.03468000 0.00004710 0.02585750 0.29649830 1.01421480 1.85211290
1 1 1 9 4
83.33315500 0.00122410 -0.00114440 0.00146690 -0.00372130
19.55761100 0.00943890 -0.00897960 0.01445530 -0.03798440
6.08036500 0.04177440 -0.03784560 0.04663730 -0.16980420
2.17931700 0.13183300 -0.12927080 0.23665370 -0.81141520
0.86515000 0.27891190 -0.37840220 0.60887340 0.24217300
0.36194400 0.36686630 -0.26921370 -0.39177930 1.30306730
0.15474000 0.27905910 0.29175420 -0.87002290 -1.20014200
0.06542900 0.13804810 0.54366980 0.42005050 -0.09054520
0.02290000 0.03419500 0.26283080 0.57994970 0.56980090
1 2 2 4 3
1.90000000 0.09873120 -0.14550130 0.56376830
0.66500000 0.45296610 -0.50768090 0.43125920
0.23275000 0.43624570 -0.10156300 -1.27799800
0.08146300 0.27192500 0.92519220 0.83542050
1 3 3 3 2
1.25000000 0.31136500 -0.50413800
0.50000000 0.51596730 -0.43737190
0.20000000 0.37742310 1.01472460
# NITROGEN (14s,9p,4d,3f) -> [5s,4p,3d,2f]
N Roos-ATZ-ANO
4
1 0 0 14 5
74761.71500000 0.00005020 -0.00001120 0.00000970 -0.00001210 0.00001870
11123.65400000 0.00039460 -0.00008780 0.00007650 -0.00009030 0.00012930
2512.68570000 0.00208850 -0.00046670 0.00040480 -0.00051790 0.00082180
703.77729000 0.00890790 -0.00199310 0.00173980 -0.00200460 0.00277580
225.47879000 0.03208840 -0.00730330 0.00634560 -0.00836000 0.01376940
79.61581000 0.09744740 -0.02282590 0.02014050 -0.02274400 0.03116420
30.23728300 0.23178950 -0.05922070 0.05240310 -0.07448660 0.13563680
12.26362200 0.37769110 -0.11561210 0.10665170 -0.11086000 0.13557620
5.26508600 0.31879170 -0.15650830 0.15833880 -0.29833890 0.66633410
2.33347100 0.08237820 -0.02310580 -0.00500510 0.32128220 -1.62494200
0.90185600 0.00279050 0.37564760 -0.84187200 1.17102980 -0.38598650
0.35833600 0.00024650 0.54576530 -0.15905630 -0.86495620 3.23066540
0.14109300 -0.00002890 0.21035430 0.59120260 -1.22379300 -3.51745000
0.04938300 0.00000970 0.01278950 0.57660530 1.44458050 1.52006560
1 1 1 9 4
126.66657000 0.00114230 -0.00095650 0.00142010 -0.00270580
29.83738900 0.00895910 -0.00757630 0.01254390 -0.03026210
9.39403800 0.04053750 -0.03369470 0.05099130 -0.11909920
3.40510400 0.12949010 -0.11334370 0.20571180 -0.62785490
1.35000000 0.27678080 -0.30554980 0.54520410 -0.21161480
0.55769600 0.36888890 -0.27339530 -0.15225420 1.40746300
0.23244900 0.29346190 0.20192520 -0.83771660 -0.66666490
0.09426400 0.12846830 0.49253440 0.04965950 -0.68070720
0.03299200 0.03905860 0.40980120 0.74594410 0.74984860
1 2 2 4 3
2.75000000 0.12053068 -0.17333210 0.61298904
0.96250000 0.50760685 -0.47399030 0.31696608
0.33687500 0.44539556 0.03678810 -1.21666300
0.11790600 0.15876917 0.89316126 0.87035573
1 3 3 3 2
1.80000000 0.33068755 -0.76707010
0.72000000 0.55560706 -0.01115110
0.28800000 0.30748869 0.80193318
# OXYGEN (14s,9p,4d,3f) -> [5s,4p,3d,2f]
O Roos-ATZ-ANO
4
1 0 0 14 5
105374.95000000 0.00004590 -0.00001050 0.00000900 -0.00001090 0.00001810
15679.24000000 0.00036070 -0.00008250 0.00007050 -0.00008220 0.00012130
3534.54470000 0.00191980 -0.00044120 0.00037570 -0.00046750 0.00080930
987.36516000 0.00820670 -0.00188640 0.00161460 -0.00184650 0.00257700
315.97875000 0.02972570 -0.00695400 0.00593400 -0.00755850 0.01377940
111.65428000 0.09045580 -0.02172080 0.01878660 -0.02108680 0.02811120
42.69945100 0.21740540 -0.05685130 0.04946830 -0.06675110 0.13747540
17.39559600 0.36876570 -0.11396350 0.10303990 -0.10936730 0.12206900
7.43830900 0.33727980 -0.16202010 0.16205860 -0.27314310 0.73734930
3.22286200 0.09675050 -0.03338000 0.00093670 0.20971370 -1.70575100
1.25387700 0.00256740 0.36550680 -0.82242510 1.20348070 -0.35040600
0.49515500 0.00137460 0.55200310 -0.10179020 -0.67746940 3.14299460
0.19166500 -0.00014100 0.22363930 0.42539390 -1.42988400 -3.34748100
0.06708300 0.00006830 0.00657450 0.68770280 1.48910680 1.40123750
1 1 1 9 4
200.00000000 0.00089330 -0.00083840 0.00126180 -0.00195280
46.53336700 0.00736900 -0.00684910 0.01116280 -0.02434040
14.62180900 0.03493920 -0.03285050 0.05183160 -0.09447540
5.31306400 0.11529850 -0.11000600 0.19788450 -0.54898560
2.10252500 0.25832310 -0.31352630 0.57076520 -0.34954760
0.85022300 0.36962310 -0.31960110 -0.17892910 1.46590890
0.33759700 0.32387890 0.22172430 -0.89820770 -0.75718940
0.12889200 0.14679890 0.56226160 0.26666430 -0.59056730
0.04511200 0.03361270 0.30132510 0.62589940 0.79593210
1 2 2 4 3
3.75000000 0.12849340 -0.21820550 0.62420930
1.31250000 0.52118840 -0.48176950 0.24030630
0.45937500 0.43457840 0.13575950 -1.18364200
0.16078100 0.14574090 0.82977340 0.92087220
1 3 3 3 2
2.35000000 0.36341110 -0.88354060
0.94000000 0.56215550 0.22624080
0.37600000 0.26352790 0.67223250
# FLUORINE (14s,9p,4d,3f) -> [5s,4p,3d,2f]
F Roos-ATZ-ANO
4
1 0 0 14 5
103109.46000000 0.00006370 -0.00001480 0.00001510 -0.00001540 0.00002450
15281.00700000 0.00050280 -0.00011720 0.00011870 -0.00011600 0.00016930
3441.53920000 0.00266770 -0.00062390 0.00063630 -0.00065960 0.00108910
967.09483000 0.01120030 -0.00262800 0.00265990 -0.00255000 0.00356210
314.03534000 0.03909800 -0.00935030 0.00960680 -0.01023610 0.01777030
113.44230000 0.11226570 -0.02784900 0.02843360 -0.02676290 0.03582820
44.64472700 0.24720420 -0.06768800 0.07198310 -0.08293450 0.16274940
18.94287400 0.36803450 -0.12305420 0.13103930 -0.11416490 0.12263700
8.53274300 0.29086170 -0.15221800 0.20316170 -0.31608660 0.80374170
3.91940100 0.07810240 -0.00757940 -0.09159900 0.44872390 -2.23161400
1.56815700 0.00354030 0.37593130 -1.00702500 1.16053510 0.63328330
0.62329000 0.00091570 0.54384820 0.01746270 -1.36957000 2.29000020
0.24086100 0.00007650 0.21277460 0.74900270 -0.60414010 -3.12315900
0.08430100 0.00002050 0.00664220 0.34476920 1.29671020 1.53811960
1 1 1 9 4
245.33029000 0.00098800 -0.00097930 0.00140030 -0.00214470
56.91900500 0.00829110 -0.00834100 0.01356230 -0.02797690
17.60456800 0.04073900 -0.04074570 0.06060520 -0.11268560
6.27499500 0.13533040 -0.14552660 0.26782200 -0.68476350
2.44703000 0.28096370 -0.35562750 0.58183690 0.02453600
0.99506000 0.35883510 -0.25371630 -0.42803960 1.38243700
0.40397300 0.30381120 0.28087000 -0.79915710 -1.14451700
0.15481000 0.13893790 0.56520350 0.46852140 -0.20204710
0.05418400 0.02581860 0.23237080 0.48624410 0.68548720
1 2 2 4 3
5.00000000 0.13035590 -0.28336550 0.64835310
1.75000000 0.52550550 -0.53295890 0.08528130
0.61250000 0.44216400 0.33934740 -1.07624500
0.21437500 0.12327470 0.67721890 1.00032870
1 3 3 3 2
3.20000000 0.35649820 -0.89941610
1.28000000 0.58411540 0.26248020
0.51200000 0.24042220 0.65173540
# NEON (14s,9p,4d,3f) -> [5s,4p,3d,2f]
NE Roos-ATZ-ANO
4
1 0 0 14 5
166165.08000000 0.00004720 -0.00001110 0.00001380 -0.00001340 0.00001870
23107.52400000 0.00040070 -0.00009420 0.00011550 -0.00010150 0.00013780
5060.15390000 0.00219320 -0.00051800 0.00064920 -0.00065470 0.00092610
1384.61230000 0.00958760 -0.00226650 0.00276320 -0.00232050 0.00310600
436.51258000 0.03507340 -0.00845930 0.01073360 -0.01138250 0.01639810
153.47148000 0.10465170 -0.02604860 0.03183250 -0.02534250 0.03407520
59.38908700 0.23771230 -0.06535970 0.08719600 -0.10583830 0.16092110
24.86196700 0.36960610 -0.12226570 0.15298110 -0.09837220 0.13776010
11.01570400 0.30616090 -0.15857100 0.28479790 -0.52302700 0.88474080
4.96517500 0.08419850 -0.00602870 -0.19295490 1.12262340 -2.83224200
1.93650300 0.00370350 0.38289570 -1.32258800 0.49014010 2.19101090
0.76572800 0.00096540 0.53886490 0.49012790 -1.73790500 0.44521020
0.29553800 0.00005400 0.21144870 0.75461750 0.39778720 -2.20758300
0.10343800 0.00002680 0.00280490 0.06136710 0.89004130 1.52725550
1 1 1 9 4
234.94500000 0.00158260 -0.00221020 0.00339890 -0.00759070
55.07738500 0.01257670 -0.01851140 0.03630470 -0.04185460
17.38954900 0.05698650 -0.08152120 0.14392890 -0.43275860
6.38953700 0.16812300 -0.29235700 0.73364640 -0.77251740
2.54208200 0.30738600 -0.54030600 -0.10766930 2.10381540
1.03376400 0.35831120 0.09151550 -1.21431500 -1.59728600
0.41878800 0.27869380 0.60908800 0.64108330 -0.00261610
0.16462700 0.09521110 0.24352740 0.35686170 0.63860640
0.05761900 0.00210200 0.00713030 0.01895010 -0.00225460
1 2 2 4 3
6.42000000 0.13708560 -0.42047260 0.74155800
2.24700000 0.54471000 -0.55929570 -0.34783030
0.78645000 0.44972740 0.70000990 -0.65982570
0.27525750 0.06537090 0.33900230 1.02106730
1 3 3 3 2
4.19000000 0.34597040 -0.93628700
1.67600000 0.61486820 0.33666420
0.67040000 0.20832290 0.60353970
# SODIUM (17s,12p,5d,4f) -> [6s,5p,3d,2f]
NA Roos-ATZ-ANO
4
1 0 0 17 6
138773.72000000 0.00007636 -0.00001870 0.00000255 -0.00000230 0.00000364 -0.00000170
20325.89900000 0.00052939 -0.00012910 0.00001760 -0.00001600 0.00002582 -0.00001000
5878.60490000 0.00183722 -0.00045110 0.00006160 -0.00005530 0.00008615 -0.00004890
2015.43730000 0.00653431 -0.00159820 0.00021769 -0.00019860 0.00032753 -0.00012770
739.62658000 0.02092231 -0.00521350 0.00071184 -0.00063400 0.00100249 -0.00077750
280.82116000 0.06426610 -0.01627270 0.00221369 -0.00199710 0.00347727 -0.00272200
108.71501000 0.17089923 -0.04645830 0.00632867 -0.00546590 0.00977528 -0.01681110
42.60157200 0.35610342 -0.11144450 0.01509121 -0.01276240 0.02880208 -0.07091840
16.82981700 0.40213461 -0.18537340 0.02530901 -0.01876960 0.05266945 -0.23941720
6.68644860 0.12746393 -0.06005440 0.00808949 -0.00747550 0.02852077 -0.06083470
2.66748770 0.00061064 0.35924086 -0.05305070 0.03897469 -0.18124290 0.78439608
1.06746210 0.00338457 0.57207971 -0.11164110 0.08327536 -0.14683560 0.84719710
0.42818910 -0.00132870 0.22321420 -0.13831340 0.20560497 -0.33984270 -2.03625300
0.17208010 0.00085748 -0.00502860 -0.02990100 -0.04683150 0.65955083 -0.24226820
0.06925880 -0.00047610 0.00595957 0.44900485 -0.79823140 1.85913770 2.35803770
0.02790920 0.00022186 -0.00253770 0.47484493 -0.57595290 -3.55761200 -2.25578000
0.01116330 -0.00006380 0.00078635 0.22905052 1.44086540 1.88655310 0.90445966
1 1 1 12 5
383.79172000 0.00102867 -0.00011860 0.00015162 -0.00018580 0.00002038
94.39807200 0.00743093 -0.00086340 0.00110681 -0.00115460 -0.00049790
32.36150700 0.03273646 -0.00379970 0.00487773 -0.00606080 0.00196514
12.05435200 0.11687036 -0.01384260 0.01792042 -0.01828510 -0.00087320
4.64171860 0.27753763 -0.03315040 0.04350073 -0.05598100 0.05166830
1.81728760 0.39800015 -0.04899740 0.06554272 -0.05672000 -0.01024290
0.71827120 0.32331086 -0.04658270 0.07245938 -0.15067210 0.47624183
0.28558030 0.09433492 -0.03024570 0.09073829 -0.00335500 -0.88974630
0.11399470 0.00109373 0.22294313 -0.76763740 1.54882680 -0.26055090
0.04562920 0.00178158 0.50923252 -0.39771490 -1.89946400 1.90119440
0.01830100 -0.00069800 0.37196823 0.92303779 0.39892154 -2.63448100
0.00732040 0.00022539 0.04475107 0.17065606 0.64929030 1.68088220
1 2 2 5 3
0.86260360 0.02177426 -0.01348600 0.02840092
0.34514180 -0.00721860 -0.00299870 -0.20618900
0.13809690 0.33517471 -0.46667530 -1.21588300
0.05525480 0.36379749 -0.62374900 1.83133530
0.02210190 0.49254995 1.10909490 -0.92087030
1 3 3 4 2
0.32814490 0.01063271 -0.03833350
0.15734730 -0.49599110 -0.30098330
0.07544890 -0.26287320 -0.64602910
0.03017960 -0.47485960 1.12421000
# MAGNESIUM (17s,12p,5d,4f) -> [6s,5p,3d,2f]
MG Roos-ATZ-ANO
4
1 0 0 17 6
169973.87000000 0.00007417 -0.00001880 0.00000379 -0.00000440 0.00000684 -0.00000710
24699.06600000 0.00051736 -0.00013060 0.00002638 -0.00003080 0.00004631 -0.00004210
7175.48510000 0.00177276 -0.00045010 0.00009109 -0.00010460 0.00016849 -0.00019220
2478.79200000 0.00623864 -0.00157940 0.00031906 -0.00037490 0.00054725 -0.00044000
917.73259000 0.01976587 -0.00509070 0.00103163 -0.00118030 0.00193137 -0.00229800
351.75140000 0.06017463 -0.01575210 0.00318903 -0.00375480 0.00545737 -0.00428070
137.51557000 0.16016295 -0.04484030 0.00913931 -0.01046200 0.01729461 -0.02100840
54.43028600 0.33917581 -0.10853870 0.02227591 -0.02638960 0.03812473 -0.02842980
21.72256900 0.40883352 -0.18759800 0.03965557 -0.04506790 0.07914147 -0.10871400
8.71944840 0.15183413 -0.08683860 0.01868253 -0.02557030 0.01594961 0.06640619
3.51471660 0.00195927 0.33464216 -0.08001640 0.10765675 -0.13968240 -0.01738970
1.42121320 0.00418518 0.59813818 -0.18827570 0.21164824 -0.53435960 1.14513150
0.57607650 -0.00187660 0.23180428 -0.21162620 0.43129749 -0.28133200 -1.77632600
0.23395250 0.00120338 -0.00693860 0.14066560 -0.96823710 3.08684680 -0.12364070
0.09515600 -0.00067450 0.00680179 0.68477064 -0.97343960 -3.53760100 3.00224390
0.03875100 0.00031460 -0.00280300 0.34545022 1.46805860 1.02585020 -4.22933300
0.01550040 -0.00008880 0.00083003 0.00874972 0.09800990 0.56587909 2.41537470
1 1 1 12 5
557.13078000 0.00079833 -0.00016120 0.00013230 -0.00021600 0.00031544
135.48388000 0.00589231 -0.00119310 0.00094881 -0.00048420 0.00072367
47.21295800 0.02583591 -0.00524640 0.00431193 -0.00750940 0.01089367
18.00095500 0.09406296 -0.01931180 0.01513244 -0.00373040 0.00243732
7.11466070 0.24134480 -0.05049450 0.04187188 -0.07988840 0.12540044
2.86302400 0.38746464 -0.08296280 0.06595574 0.01126479 0.01067632
1.16401850 0.35595067 -0.08827490 0.09294055 -0.56057880 1.09323020
0.47630470 0.12288168 -0.03970790 0.05017503 0.66659154 -3.22292200
0.19573560 0.00380787 0.42165449 -0.75622220 1.23752910 3.64862140
0.08067830 0.00230283 0.58978450 -0.18127870 -2.36745000 -2.39119800
0.03332660 -0.00085890 0.10380275 1.03897020 1.29736030 0.71760597
0.01333060 0.00027579 0.00502440 0.09524704 0.07151495 0.17597721
1 2 2 5 3
1.04456440 0.01605667 -0.04289690 0.20912538
0.48574730 0.02264646 0.18907793 -0.90436520
0.22588410 0.46449386 0.77129122 -0.29454590
0.10504150 0.47219231 -0.32119970 1.57346520
0.04201660 0.16336646 -0.76069020 -1.16827500
1 3 3 4 2
0.49952380 0.00588707 -0.30407460
0.28386680 -0.51196050 -1.11399300
0.16131440 -0.46978720 1.10670980
0.06452580 -0.11745110 0.30597008
# ALUMINUM (17s,12p,5d,4f) -> [6s,5p,3d,2f]
AL Roos-ATZ-ANO
4
1 0 0 17 6
208459.49000000 0.00007078 -0.00001840 0.00000432 -0.00000430 0.00000648 -0.00000780
29971.59800000 0.00049759 -0.00012920 0.00003029 -0.00003050 0.00004502 -0.00004730
8764.45650000 0.00167444 -0.00043710 0.00010265 -0.00010220 0.00015532 -0.00021000
3060.70730000 0.00580246 -0.00151200 0.00035421 -0.00035890 0.00052217 -0.00047560
1147.49630000 0.01811648 -0.00479430 0.00112743 -0.00111920 0.00171468 -0.00243970
445.75595000 0.05440537 -0.01462910 0.00343446 -0.00348670 0.00506469 -0.00446160
176.70642000 0.14492054 -0.04143990 0.00980341 -0.00974050 0.01501684 -0.02177380
70.94362000 0.31321200 -0.10118870 0.02408671 -0.02459030 0.03577722 -0.03013250
28.72400000 0.41334250 -0.18447700 0.04527494 -0.04498180 0.07132737 -0.11759120
11.69892300 0.19059653 -0.12273700 0.03095121 -0.03404100 0.04282415 0.04163135
4.78536970 0.00707487 0.27348316 -0.07575180 0.08910950 -0.13355890 -0.03258050
1.96375180 0.00484032 0.61530733 -0.22480450 0.22809994 -0.44484980 1.22705040
0.80785940 -0.00233010 0.28146024 -0.25485420 0.38525013 -0.52149340 -1.45069000
0.33299060 0.00153518 -0.00503600 0.20149503 -0.80088860 2.94805910 -1.20188000
0.13746930 -0.00086880 0.00796206 0.68310534 -0.99962600 -2.57699600 4.27550510
0.05682380 0.00040223 -0.00353640 0.30782923 1.19801100 -0.19367300 -4.77835900
0.02272950 -0.00011120 0.00100247 0.02408008 0.36451428 1.10610360 2.32923960
1 1 1 12 5
677.76458000 0.00079717 -0.00013730 0.00015515 -0.00016860 0.00036347
164.83442000 0.00589941 -0.00101230 0.00113147 -0.00108570 0.00162437
57.68342400 0.02586307 -0.00449520 0.00508163 -0.00558830 0.01256209
22.10867400 0.09471373 -0.01657140 0.01841598 -0.01713210 0.02439129
8.78775140 0.24484796 -0.04414490 0.05014804 -0.05622460 0.13515491
3.55708740 0.39837993 -0.07248030 0.08138367 -0.07224890 0.06998835
1.45487800 0.35294610 -0.07465500 0.09799899 -0.16960580 0.56219989
0.59893630 0.10280005 0.01880214 -0.01844020 0.10547020 -1.54752200
0.24763730 0.00234580 0.27739515 -0.62774810 1.09587210 0.33806270
0.10269950 0.00175805 0.44207475 -0.24598520 -0.80230420 1.69032720
0.04268530 -0.00053410 0.29055057 0.35129892 -0.92384590 -2.21506500
0.01707410 0.00019528 0.16625332 0.65543563 1.16081480 1.10120160
1 2 2 5 3
1.26731440 0.01856849 -0.00676530 0.15132202
0.50951300 0.11745821 0.20578256 -0.90596570
0.20484530 0.50149748 0.54053298 -0.04591540
0.08235630 0.37968233 -0.08920980 1.26723600
0.03294250 0.20021391 -0.87110670 -0.98171750
1 3 3 4 2
0.56231110 0.08418120 -0.20789430
0.27076610 0.45945383 -0.40496500
0.13038030 0.38017523 -0.17522960
0.05215210 0.29286740 0.97536728
# SILICON (17s,12p,5d,4f) -> [6s,5p,3d,2f]
SI Roos-ATZ-ANO
4
1 0 0 17 6
250095.97000000 0.00006815 -0.00001820 0.00000470 -0.00000490 0.00000688 -0.00000870
35803.20000000 0.00048017 -0.00012780 0.00003305 -0.00003480 0.00004735 -0.00005180
10522.48300000 0.00159626 -0.00042650 0.00011064 -0.00011490 0.00016522 -0.00023760
3701.77450000 0.00547507 -0.00146180 0.00037778 -0.00040070 0.00053088 -0.00049020
1399.39330000 0.01693706 -0.00458450 0.00119120 -0.00123290 0.00179852 -0.00273600
548.38895000 0.05041784 -0.01387010 0.00359228 -0.00382010 0.00503523 -0.00444650
219.36269000 0.13450267 -0.03917820 0.01024273 -0.01061380 0.01559960 -0.02415990
88.88225900 0.29476401 -0.09635060 0.02530364 -0.02708780 0.03568620 -0.03015270
36.32337700 0.41279726 -0.18176200 0.04932521 -0.05122020 0.07863781 -0.13753650
14.93346300 0.21885760 -0.14523390 0.04049616 -0.04663010 0.04948931 0.04506541
6.16634850 0.01352631 0.22989807 -0.06985640 0.09190140 -0.11137450 -0.07232060
2.55455650 0.00478761 0.62379847 -0.25411200 0.26901327 -0.55229290 1.49441380
1.06095070 -0.00235090 0.31543582 -0.28611330 0.46077703 -0.38840900 -2.00225000
0.44150240 0.00157700 -0.00276260 0.24639415 -1.05620100 2.95347820 -0.52493620
0.18401680 -0.00091180 0.00903722 0.68019181 -0.78471120 -2.85560200 3.77092740
0.07679620 0.00041644 -0.00390620 0.28966706 1.20426300 0.09215286 -4.55747700
0.03071850 -0.00011400 0.00111144 0.02414823 0.29679859 1.03482600 2.28671740
1 1 1 12 5
843.53382000 0.00074369 -0.00015740 0.00016602 -0.00019250 0.00040030
204.90726000 0.00552015 -0.00116560 0.00119789 -0.00115190 0.00205111
72.24878700 0.02411287 -0.00515290 0.00545750 -0.00647660 0.01387012
27.96136500 0.08883573 -0.01917230 0.01962832 -0.01827540 0.03298719
11.23228200 0.23494251 -0.05231320 0.05586579 -0.06800600 0.15230781
4.59693730 0.39732250 -0.09000870 0.09197956 -0.07758320 0.11866287
1.90148330 0.36181185 -0.09250120 0.11503921 -0.21432990 0.47363973
0.79178280 0.10524773 0.03870909 -0.06483660 0.25572048 -1.68302500
0.33116620 0.00256555 0.34152769 -0.68318220 1.07773340 0.83716261
0.13894230 0.00177329 0.46110561 -0.16360950 -1.24468400 1.19892260
0.05842570 -0.00045410 0.25855921 0.61750164 -0.38355030 -2.07338700
0.02337030 0.00017881 0.07566560 0.44097775 1.02251980 1.18870140
1 2 2 5 3
2.01053330 0.02221051 -0.00195270 0.13166768
0.79109810 0.10356980 0.15356092 -0.66150530
0.31127870 0.50813164 0.48959332 -0.45910920
0.12248090 0.35117535 0.11387560 1.54430360
0.04899240 0.25071127 -0.98489900 -0.99944500
1 3 3 4 2
0.71849250 0.11009981 -0.17967440
0.34744460 0.46295659 -0.23375030
0.16801530 0.32345259 -0.47263890
0.06720610 0.34355047 1.10869610
# PHOSPHORUS (17s,12p,5d,4f) -> [6s,5p,3d,2f]
P Roos-ATZ-ANO
4
1 0 0 17 6
296647.55000000 0.00006562 -0.00001780 0.00000495 -0.00000380 0.00000594 -0.00000860
42380.03000000 0.00046254 -0.00012560 0.00003483 -0.00002680 0.00004144 -0.00005490
12503.85600000 0.00152412 -0.00041530 0.00011560 -0.00008660 0.00013959 -0.00021710
4422.49370000 0.00518926 -0.00141400 0.00039175 -0.00030500 0.00046280 -0.00056060
1681.84780000 0.01595159 -0.00440030 0.00122727 -0.00091310 0.00148861 -0.00240580
663.21490000 0.04720087 -0.01323730 0.00367506 -0.00287280 0.00434089 -0.00514180
267.00585000 0.12619981 -0.03733840 0.01047976 -0.00779880 0.01277688 -0.02090760
108.89592000 0.27982529 -0.09244400 0.02602575 -0.02049300 0.03096216 -0.03617190
44.79731400 0.41030382 -0.17908160 0.05218594 -0.03865600 0.06543104 -0.11613130
18.54031200 0.24188220 -0.16174870 0.04842224 -0.04197400 0.05707014 -0.02312510
7.70709950 0.02071709 0.19399810 -0.06270700 0.06559604 -0.09386140 0.01864200
3.21437500 0.00443622 0.62785121 -0.27648210 0.19549449 -0.41005510 1.12156650
1.34401270 -0.00216870 0.34320722 -0.31132840 0.38636227 -0.48607910 -0.63232570
0.56308700 0.00148760 -0.00010200 0.27584791 -0.75348860 1.95041420 -2.92756700
0.23628700 -0.00087720 0.00993085 0.67745539 -0.54814350 -0.29309150 5.81150950
0.09928110 0.00039698 -0.00418080 0.28560830 0.26985002 -2.30754900 -5.02116300
0.03971240 -0.00010790 0.00119275 0.01675006 0.97010724 1.77847660 1.92707230
1 1 1 12 5
1018.41220000 0.00071159 -0.00016880 0.00015264 -0.00022110 0.00040331
247.39820000 0.00528387 -0.00125010 0.00110387 -0.00137890 0.00219003
87.79048200 0.02297828 -0.00550960 0.00500340 -0.00741670 0.01392847
34.24860000 0.08494327 -0.02057220 0.01814153 -0.02236340 0.03590870
13.87701400 0.22803285 -0.05717830 0.05241729 -0.07944690 0.15612489
5.73030980 0.39658377 -0.10153640 0.08911554 -0.10183150 0.14452546
2.39200680 0.36766734 -0.10487000 0.10677427 -0.22045860 0.41344622
1.00527670 0.10640781 0.05753445 -0.07211440 0.35066535 -1.65083300
0.42439290 0.00281028 0.37524649 -0.60909640 0.97783112 0.86123612
0.17973060 0.00165268 0.45668244 -0.16157330 -1.12189900 1.21750160
0.07629100 -0.00040110 0.22572156 0.54191860 -0.50591410 -2.11577900
0.03051640 0.00016315 0.06188888 0.53980064 1.02634120 1.19234360
1 2 2 5 3
2.72018530 0.02567866 -0.01281640 0.14954306
1.07222220 0.12037513 0.17873934 -0.66586430
0.42264050 0.55955359 0.50423470 -0.40061210
0.16659330 0.37100935 -0.11770020 1.53419160
0.06663730 0.12126366 -0.88859820 -1.09500900
1 3 3 4 2
0.89440190 0.17144038 -0.37580420
0.44087230 0.50049572 -0.39497070
0.21731660 0.37145759 0.26674267
0.08692660 0.13902900 0.76247795
# SULFUR (17s,12p,5d,4f) -> [6s,5p,3d,2f]
S Roos-ATZ-ANO
4
1 0 0 17 6
346348.23000000 0.00006370 -0.00001760 0.00000516 -0.00000380 0.00000585 -0.00000910
49391.14600000 0.00044935 -0.00012410 0.00003629 -0.00002730 0.00004096 -0.00005710
14610.99000000 0.00147142 -0.00040760 0.00011970 -0.00008760 0.00013668 -0.00023300
5187.20950000 0.00498429 -0.00138200 0.00040336 -0.00030730 0.00045296 -0.00056250
1980.96760000 0.01525241 -0.00427630 0.00125841 -0.00091510 0.00144216 -0.00257760
784.63139000 0.04494424 -0.01281620 0.00374805 -0.00286710 0.00420970 -0.00506850
317.32779000 0.12035338 -0.03610970 0.01069509 -0.00777990 0.01231522 -0.02231470
130.01976000 0.26908335 -0.08987260 0.02665475 -0.02053900 0.03016574 -0.03570240
53.73820800 0.40722490 -0.17728880 0.05454724 -0.03956760 0.06449660 -0.12800240
22.34589600 0.25831856 -0.17312010 0.05462756 -0.04600480 0.06268013 -0.02145890
9.33325120 0.02714669 0.16887115 -0.05692420 0.06098330 -0.08761680 -0.01890560
3.91118680 0.00400872 0.63115534 -0.29658550 0.20575809 -0.39434690 1.29060600
1.64320660 -0.00192710 0.36103178 -0.32932730 0.40570893 -0.55180690 -0.88556930
0.69174560 0.00134644 0.00184135 0.30470795 -0.81899290 1.99993610 -2.71487600
0.29167360 -0.00081150 0.01069710 0.67383630 -0.44471340 -0.27829840 5.68938710
0.12314410 0.00036382 -0.00432300 0.27748421 0.18735812 -2.35282500 -4.92890200
0.04925760 -0.00009870 0.00124248 0.01304772 1.00722580 1.79232710 1.86654110
1 1 1 12 5
1129.12690000 0.00077145 -0.00019700 0.00018333 -0.00028000 0.00043230
274.03515000 0.00572945 -0.00146240 0.00130515 -0.00172590 0.00288638
97.40258400 0.02477182 -0.00640040 0.00600239 -0.00940080 0.01459323
38.08551800 0.09109122 -0.02387630 0.02129088 -0.02797840 0.04821802
15.47103300 0.24064577 -0.06532010 0.06221627 -0.10067960 0.16282315
6.40565900 0.40976882 -0.11476930 0.09978781 -0.11767160 0.20594756
2.68128280 0.35226804 -0.10657020 0.11944864 -0.25665430 0.24014052
1.13000500 0.08382797 0.11048130 -0.15959890 0.68243796 -1.82669700
0.47839950 0.00271787 0.41795827 -0.67011450 0.66515564 1.80214550
0.20318050 0.00078655 0.42517813 0.01331064 -1.44513800 0.02939534
0.08649230 0.00011535 0.19228231 0.64871747 0.12745221 -1.46966500
0.03459690 0.00003404 0.04207771 0.37095119 0.77294449 1.12615110
1 2 2 5 3
3.00536790 0.03293922 -0.03191870 0.15012046
1.21729760 0.16386221 0.29392107 -0.82383320
0.49305560 0.58677406 0.46210890 -0.04964110
0.19970780 0.31916052 -0.32360540 1.32176930
0.07988310 0.08508563 -0.75561170 -1.11803800
1 3 3 4 2
1.10009880 0.20845644 -0.59442000
0.52721330 0.55071337 -0.33649890
0.25266270 0.33354097 0.71034940
0.10106510 0.06724721 0.35946202
# CHLORINE (17s,12p,5d,4f) -> [6s,5p,3d,2f]
CL Roos-ATZ-ANO
4
1 0 0 17 6
399432.47000000 0.00006215 -0.00001740 0.00000531 -0.00000470 0.00000595 -0.00000920
56908.83300000 0.00043838 -0.00012290 0.00003739 -0.00003370 0.00004122 -0.00005590
16874.76900000 0.00142781 -0.00040130 0.00012271 -0.00010830 0.00013955 -0.00024330
6010.02780000 0.00481620 -0.00135560 0.00041159 -0.00037410 0.00044686 -0.00051850
2303.28300000 0.01468157 -0.00417440 0.00127960 -0.00112330 0.00146844 -0.00270980
915.65994000 0.04311398 -0.01247260 0.00379416 -0.00346090 0.00411004 -0.00455620
371.72009000 0.11558388 -0.03510470 0.01083171 -0.00951860 0.01251189 -0.02342010
152.89109000 0.26016348 -0.08775020 0.02707379 -0.02486630 0.02954625 -0.03194480
63.43630300 0.40382380 -0.17564250 0.05631797 -0.04964540 0.06763368 -0.13915220
26.48172300 0.27179877 -0.18206990 0.05980454 -0.05901320 0.06396442 -0.00532620
11.10411200 0.03338125 0.14753370 -0.05113350 0.06729192 -0.07622940 -0.08114670
4.67162890 0.00356211 0.63295111 -0.31267210 0.26850578 -0.44555880 1.49579950
1.97045200 -0.00165600 0.37614178 -0.34374380 0.51536265 -0.53191500 -1.37186000
0.83279460 0.00117962 0.00380802 0.32577967 -1.11610500 2.38922930 -2.02018700
0.35254090 -0.00073110 0.01133746 0.66892575 -0.52914520 -1.29926400 5.24741420
0.14943410 0.00032425 -0.00444450 0.27170146 0.76655700 -1.50478700 -4.98513400
0.05977360 -0.00008790 0.00129047 0.01386816 0.59696595 1.65737770 2.06108180
1 1 1 12 5
1288.97160000 0.00078181 -0.00021070 0.00020575 -0.00031720 0.00045514
312.24430000 0.00581729 -0.00157040 0.00146090 -0.00194620 0.00362539
111.34634000 0.02503057 -0.00683040 0.00673436 -0.01067180 0.01501985
43.73608700 0.09188004 -0.02552010 0.02376316 -0.03157490 0.06149816
17.85652400 0.24258072 -0.06974890 0.07010553 -0.11574860 0.16963861
7.43276590 0.41394424 -0.12387560 0.11161894 -0.12908650 0.28532032
3.12825380 0.34789086 -0.10851620 0.12978530 -0.27649330 0.03758123
1.32572140 0.07717314 0.13894281 -0.23354130 0.89183689 -1.85478400
0.56441910 0.00312835 0.42954359 -0.67189630 0.41342424 2.43376840
0.24107410 0.00050049 0.40829131 0.10952051 -1.53837700 -0.94026680
0.10320890 0.00034786 0.18156256 0.66424757 0.46781029 -0.77329620
0.04128360 -0.00002380 0.03396053 0.30179468 0.59904463 0.92109142
1 2 2 5 3
3.62045610 0.03682298 -0.04843800 0.16746529
1.47757170 0.17638808 0.39297464 -0.94489600
0.60302300 0.59139283 0.47951806 0.27892621
0.24610430 0.30996037 -0.56212450 1.04819660
0.09844170 0.06672018 -0.56257760 -1.12710900
1 3 3 4 2
1.35689640 0.22438063 -0.68736230
0.66136460 0.56956395 -0.26104400
0.32235560 0.30148671 0.82343588
0.12894220 0.04940109 0.21671325
# ARGON (17s,12p,5d,4f) -> [6s,5p,3d,2f]
AR Roos-ATZ-ANO
4
1 0 0 17 6
455476.77000000 0.00006096 -0.00001730 0.00000544 -0.00000530 0.00000579 -0.00001010
64817.74300000 0.00043020 -0.00012220 0.00003829 -0.00003750 0.00003978 -0.00005880
19256.98700000 0.00139466 -0.00039690 0.00012513 -0.00012020 0.00013641 -0.00027260
6877.00730000 0.00468779 -0.00133670 0.00041795 -0.00041340 0.00042380 -0.00051080
2643.48770000 0.01424066 -0.00409860 0.00129572 -0.00123820 0.00143205 -0.00305700
1054.23750000 0.04169365 -0.01221340 0.00382578 -0.00379760 0.00386068 -0.00436370
429.37122000 0.11183053 -0.03433220 0.01092652 -0.01045540 0.01216691 -0.02637120
177.18859000 0.25298878 -0.08610070 0.02735689 -0.02735260 0.02778303 -0.03036920
73.76394500 0.40044790 -0.17427680 0.05765806 -0.05546770 0.06724781 -0.16095030
30.89700700 0.28245090 -0.18902660 0.06394978 -0.06865230 0.06200867 0.01248080
12.99948200 0.03906305 0.13009718 -0.04572820 0.07055596 -0.06041520 -0.15431860
5.48767930 0.00314565 0.63399171 -0.32577250 0.30115546 -0.46387010 1.83591150
2.32257160 -0.00139160 0.38815020 -0.35331040 0.61789886 -0.49311320 -2.05303400
0.98498070 0.00101034 0.00573222 0.33817566 -1.43377400 2.41394970 -1.20832800
0.41839730 -0.00064850 0.01193554 0.66223091 -0.27094710 -1.53597500 4.63521250
0.17795940 0.00028402 -0.00449410 0.27636906 0.77596409 -1.27729400 -4.69611700
0.07118380 -0.00007710 0.00131952 0.00949692 0.50334371 1.63788950 1.98829450
1 1 1 12 5
1462.49620000 0.00078756 -0.00022120 0.00029752 -0.00045430 0.00038932
354.06731000 0.00586048 -0.00165140 0.00201545 -0.00318150 0.00580901
126.69779000 0.02510137 -0.00713990 0.00979652 -0.01511580 0.01133247
49.98909500 0.09200774 -0.02671710 0.03265686 -0.05279920 0.10360929
20.50929500 0.24317197 -0.07307220 0.10366041 -0.17027200 0.13463887
8.58046410 0.41674542 -0.13132950 0.14799999 -0.23127500 0.54075660
3.63010490 0.34542045 -0.10964210 0.20744830 -0.20352810 -0.95625510
1.54652800 0.07305360 0.16048636 -0.50796850 1.74529250 -0.50691800
0.66193690 0.00294397 0.43595556 -0.80424020 -1.39630300 2.32780040
0.28424280 -0.00023940 0.40458441 0.69669502 -0.47271850 -2.63217100
0.12234630 0.00028995 0.17125106 0.46331690 0.89125570 1.09251950
0.04893850 -0.00009340 0.01351308 0.04908714 0.06889766 0.35266723
1 2 2 5 3
4.32884170 0.04003444 -0.05753400 0.16735357
1.77423020 0.18334334 0.42320227 -0.96674040
0.72719060 0.59072873 0.45075094 0.33376377
0.29804820 0.30437283 -0.56963190 1.00414720
0.11921930 0.06258812 -0.55102580 -1.11944400
1 3 3 4 2
1.63117400 0.23597497 -0.76592680
0.82032880 0.57618801 -0.17377420
0.41254910 0.27800823 0.84810472
0.16501960 0.04019225 0.16638315
# SCANDIUM (21s,15p,10d,6f,4g) -> [8s,7p,5d,3f,2g]
SC Roos-ATZ-ANO
5
1 0 0 21 8
2715278.00000000 0.00000900 -0.00000260 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
406598.40000000 0.00007030 -0.00002060 0.00000730 -0.00000180 0.00000260 -0.00000380 0.00000510 0.00000000
92530.04000000 0.00036940 -0.00010830 0.00003810 -0.00000940 0.00001340 -0.00001890 0.00002330 -0.00000320
26207.92000000 0.00155730 -0.00045720 0.00016110 -0.00003970 0.00005780 -0.00008580 0.00011740 -0.00001470
8549.42900000 0.00563820 -0.00166130 0.00058530 -0.00014420 0.00020370 -0.00028470 0.00033930 -0.00004710
3085.97500000 0.01806450 -0.00537480 0.00189710 -0.00046690 0.00068540 -0.00103110 0.00144770 -0.00017810
1203.17200000 0.05144550 -0.01567320 0.00554030 -0.00136660 0.00191410 -0.00262930 0.00299550 -0.00042980
498.48690000 0.12707080 -0.04083870 0.01453930 -0.00358060 0.00531270 -0.00814650 0.01185640 -0.00142260
216.73600000 0.25490550 -0.09186680 0.03306540 -0.00818040 0.01128470 -0.01500180 0.01553210 -0.00240110
97.87476000 0.36017450 -0.16483380 0.06115120 -0.01512000 0.02309850 -0.03719520 0.05878880 -0.00667270
45.20433000 0.26994140 -0.18091270 0.07020760 -0.01759940 0.02223440 -0.02357950 0.00528310 -0.00314330
20.21187000 0.06163750 0.05165400 -0.02111350 0.00550800 0.00012430 -0.02279820 0.09434560 -0.00609790
9.57475100 -0.00137010 0.50475000 -0.27065280 0.07005320 -0.12218900 0.23648630 -0.46579960 0.04625290
4.54034600 0.00205340 0.50458120 -0.44054920 0.12312720 -0.14779690 0.13085050 0.10415480 0.01739340
1.99568700 -0.00095410 0.09393700 0.06285390 -0.02804590 -0.03470180 0.23841110 -0.88418510 0.04824640
0.94221500 0.00043550 -0.00297080 0.71691260 -0.24417280 0.64622190 -1.77116600 4.00662690 -0.40686840
0.41784500 -0.00018700 0.00248250 0.44287950 -0.32519970 0.15556920 1.29776820 -4.97894900 0.46797940
0.09576100 0.00009670 -0.00080170 0.02330730 0.35832950 -2.27616700 3.27082980 7.87419890 0.69915480
0.05135100 -0.00009370 0.00076540 -0.01372210 0.60752200 1.15412310 -6.65044700 -9.85628200 -3.30406900
0.02387800 0.00004130 -0.00033710 0.00463010 0.20971750 0.73089930 4.26392470 5.32791980 4.81968330
0.00955100 -0.00000960 0.00007800 -0.00096690 0.00735930 0.10275990 -0.71246510 -1.36913800 -2.85896200
1 1 1 15 7
4609.88500000 0.00019180 -0.00006450 0.00001890 -0.00002410 0.00003140 -0.00000370 0.00006720
1092.15600000 0.00168010 -0.00056470 0.00016800 -0.00021600 0.00028190 -0.00009380 0.00033050
354.33680000 0.00927530 -0.00314160 0.00092260 -0.00117490 0.00153070 -0.00018100 0.00327360
134.80760000 0.03752900 -0.01284830 0.00383000 -0.00492860 0.00643370 -0.00216920 0.00731900
56.60258000 0.11490240 -0.04053780 0.01193470 -0.01520350 0.01981900 -0.00187070 0.04399470
25.33410000 0.25439250 -0.09287680 0.02796510 -0.03616710 0.04726480 -0.01843640 0.04132910
11.74033000 0.37991660 -0.14765040 0.04354370 -0.05550180 0.07284370 0.00517070 0.21606010
5.56925900 0.30955560 -0.11280680 0.03528510 -0.04666140 0.06440110 -0.07381960 -0.04754280
2.59495800 0.08713980 0.15761620 -0.06168620 0.08722140 -0.11917420 0.14285680 0.23806450
1.19635100 0.00256100 0.47136960 -0.15801900 0.22269450 -0.38254400 -0.09680990 -2.55856900
0.53505900 0.00122680 0.43009950 -0.22299720 0.36197370 -0.39389800 0.45403420 4.31709930
0.22077600 -0.00047590 0.10180830 0.15843480 -0.88835790 2.19800400 -1.45299000 -3.68183000
0.08831000 0.00022640 -0.00184220 0.70244750 -0.40959980 -2.39692000 2.62863880 2.28377620
0.03532400 -0.00011100 0.00290250 0.28120420 0.91905930 0.89636100 -3.13249300 -1.07370600
0.01413000 0.00003470 -0.00078270 0.01348200 0.21314870 0.35148690 1.96084820 0.28495100
1 2 2 10 5
110.21970000 0.00082590 -0.00072360 0.00088820 -0.00079750 0.00131880
32.80041000 0.00668110 -0.00582090 0.00727290 -0.00574830 0.01552580
12.31300000 0.02815940 -0.02479120 0.03053470 -0.02734940 0.04659410
5.06381900 0.08372590 -0.07372960 0.09263050 -0.07108940 0.20849080
2.22554700 0.17840110 -0.15786200 0.19890520 -0.19284550 0.28675450
0.99234300 0.26729480 -0.22085100 0.26567710 -0.17873910 0.58272510
0.43636100 0.30373220 -0.20962350 0.09014130 -0.03909720 -2.16466900
0.18570500 0.29501850 0.05386540 -0.65848460 1.37404170 2.18450990
0.07344100 0.19903620 0.43826460 -0.39701430 -1.98588300 -1.25616900
0.02937600 0.09880500 0.51004480 0.89538510 1.16147000 0.44271170
1 3 3 6 3
2.84150000 0.03457760 -0.09573200 0.13599950
1.12630000 0.09785270 -0.21698380 0.33213270
0.44640000 0.34953560 -0.57644500 0.49380450
0.17690000 0.54494830 0.14682810 -1.24770000
0.07010000 0.23054040 0.57506500 0.81525440
0.02780000 0.03096220 0.20992140 0.20469110
1 4 4 4 2
1.60710000 -0.03124780 -0.17126050
0.63170000 -0.19912470 -0.40228810
0.24830000 -0.43510610 0.05517030
0.09760000 -0.16454480 0.44274080
# TITANIUM (21s,15p,10d,6f,4g) -> [8s,7p,5d,3f,2g]
TI Roos-ATZ-ANO
5
1 0 0 21 8
3014643.00000000 0.00000890 -0.00000260 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
451432.90000000 0.00006930 -0.00002050 0.00000730 -0.00000180 0.00000260 -0.00000530 0.00000530 -0.00000530
102733.80000000 0.00036440 -0.00010770 0.00003850 -0.00000950 0.00001350 -0.00002630 0.00002920 -0.00003280
29098.17000000 0.00153640 -0.00045480 0.00016260 -0.00004010 0.00005870 -0.00012000 0.00011610 -0.00011140
9492.33000000 0.00556280 -0.00165290 0.00059090 -0.00014580 0.00020570 -0.00039620 0.00045570 -0.00053040
3426.34600000 0.01782860 -0.00534850 0.00191600 -0.00047270 0.00069770 -0.00144350 0.00134220 -0.00122050
1335.89600000 0.05081180 -0.01560890 0.00559920 -0.00138220 0.00193150 -0.00365790 0.00441360 -0.00535560
553.50260000 0.12571800 -0.04072220 0.01471710 -0.00363470 0.00543140 -0.01144970 0.01006050 -0.00838210
240.69250000 0.25299350 -0.09187640 0.03356770 -0.00830710 0.01140250 -0.02093470 0.02766260 -0.03603000
108.72930000 0.35959430 -0.16550280 0.06237530 -0.01548490 0.02391930 -0.05291360 0.04026960 -0.02489570
50.26457000 0.27246950 -0.18360090 0.07240540 -0.01810670 0.02240970 -0.03314180 0.07324130 -0.12295430
22.58004000 0.06359560 0.04772320 -0.01969540 0.00495790 0.00244170 -0.03572990 -0.05679990 0.17036170
10.71432000 -0.00122450 0.50578510 -0.27814850 0.07274550 -0.12994700 0.34737590 -0.16965990 -0.02547000
5.09354600 0.00201170 0.50661980 -0.44779230 0.12462260 -0.14412390 0.19621750 -0.76563180 1.42375220
2.24418300 -0.00093570 0.09464750 0.07571830 -0.03012510 -0.04266210 0.21600550 1.37733270 -3.69996800
1.05957000 0.00042050 -0.00280280 0.72182450 -0.25472070 0.68771070 -2.54289500 0.71862210 3.42508630
0.46884900 -0.00017760 0.00244130 0.43305370 -0.31128130 0.08970370 2.53447060 -2.56707700 -1.00954000
0.10614300 0.00008640 -0.00072980 0.02190390 0.39641780 -2.20071600 0.65481180 5.20872300 -2.39533300
0.05526200 -0.00008290 0.00069790 -0.01256510 0.58239440 1.16817660 -3.07838800 -5.98295700 5.66622560
0.02546500 0.00003760 -0.00031470 0.00450140 0.19898060 0.68247570 2.18525880 1.89911920 -5.71171100
0.01018600 -0.00000900 0.00007490 -0.00096630 0.00465100 0.09670200 -0.12137220 0.47574670 2.69579320
1 1 1 15 7
5181.15700000 0.00018720 -0.00006430 0.00001780 -0.00002460 0.00003720 -0.00005500 0.00003440
1227.46100000 0.00164140 -0.00056350 0.00015780 -0.00021600 0.00030350 -0.00044230 0.00074570
398.27120000 0.00908300 -0.00314250 0.00086990 -0.00120360 0.00181820 -0.00268410 0.00167520
151.58670000 0.03689510 -0.01290430 0.00362100 -0.00495220 0.00694320 -0.01009190 0.01739890
63.69633000 0.11355990 -0.04095070 0.01136290 -0.01573360 0.02391530 -0.03527760 0.01936750
28.54733000 0.25317900 -0.09460300 0.02679910 -0.03658610 0.05029720 -0.07263650 0.14811200
13.26129000 0.38016760 -0.15139560 0.04214160 -0.05944900 0.09593970 -0.14494120 -0.00414360
6.31035200 0.31020000 -0.11414090 0.03368180 -0.04678460 0.05786020 -0.14247940 0.63592460
2.95187500 0.08777410 0.16320570 -0.05898500 0.07944800 -0.08846610 0.31125940 -1.91295700
1.36537000 0.00294910 0.47321730 -0.15122720 0.27628380 -0.65664460 1.43894680 1.31107870
0.61141500 0.00131940 0.42451320 -0.20347950 0.27142190 0.11031280 -2.78088700 0.71779750
0.25254800 -0.00042150 0.10183770 0.11806170 -0.79246970 1.61485710 1.85240650 -2.24014800
0.10101900 0.00021980 -0.00167870 0.69383950 -0.46317480 -1.74849600 -0.07210230 2.90907530
0.04040800 -0.00010630 0.00283920 0.31458520 0.84321160 0.31630340 -1.14942500 -2.70645000
0.01616300 0.00003320 -0.00076640 0.01638690 0.29045090 0.63388040 0.97774750 1.42394160
1 2 2 10 5
134.35650000 0.00082950 -0.00066820 0.00107010 -0.00145030 0.00228580
40.04189000 0.00686720 -0.00549600 0.00903560 -0.01239650 0.01652190
15.12976000 0.02978290 -0.02413250 0.03925760 -0.05422370 0.08713510
6.27699000 0.08973600 -0.07293950 0.12440160 -0.17800620 0.25177540
2.78141000 0.19339830 -0.15795350 0.25010250 -0.33545420 0.54087000
1.25360200 0.28934680 -0.21643350 0.28000330 -0.18766830 -0.64286510
0.55740500 0.31794410 -0.18224060 -0.08899850 0.78380040 -0.80912680
0.23975900 0.27588610 0.12624550 -0.62602520 0.22363430 1.85337250
0.09528700 0.15938330 0.44805130 -0.24875410 -1.28760100 -1.65105200
0.03811500 0.07054350 0.48413330 0.81573960 0.96413090 0.76643890
1 3 3 6 3
4.24640000 0.03908400 -0.12201770 0.23859370
1.68310000 0.13383140 -0.36711890 0.55423570
0.66710000 0.36510790 -0.49912310 -0.19514490
0.26440000 0.49496780 0.25518400 -0.73517000
0.10480000 0.25144470 0.52213820 0.65679220
0.04150000 0.03832940 0.11207230 0.26902180
1 4 4 4 2
2.40170000 0.10522000 -0.38795830
0.94400000 0.33971690 -0.55192540
0.37100000 0.56411760 0.18037360
0.14580000 0.28531140 0.60415490
# VANADIUM (21s,15p,10d,6f,4g) -> [8s,7p,5d,3f,2g]
V Roos-ATZ-ANO
5
1 0 0 21 8
3321857.00000000 0.00000880 -0.00000260 0.00000100 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000100
497435.60000000 0.00006870 -0.00002040 0.00000740 -0.00000170 0.00000330 -0.00000540 0.00000520 -0.00000680
113202.70000000 0.00036100 -0.00010750 0.00003890 -0.00000920 0.00001660 -0.00002720 0.00002910 -0.00004150
32063.33000000 0.00152210 -0.00045390 0.00016420 -0.00003870 0.00007310 -0.00012220 0.00011320 -0.00014450
10459.62000000 0.00551160 -0.00165010 0.00059670 -0.00014080 0.00025210 -0.00041000 0.00045530 -0.00066690
3775.50600000 0.01766850 -0.00534000 0.00193530 -0.00045670 0.00087230 -0.00146550 0.00130150 -0.00160130
1472.04000000 0.05038290 -0.01559340 0.00565820 -0.00133560 0.00235840 -0.00380660 0.00443920 -0.00669230
609.93310000 0.12480880 -0.04072340 0.01489220 -0.00351830 0.00683810 -0.01159340 0.00968600 -0.01124660
265.26340000 0.25172610 -0.09208410 0.03404070 -0.00805470 0.01385690 -0.02209190 0.02820130 -0.04474820
119.86070000 0.35922650 -0.16636470 0.06349340 -0.01508270 0.03069540 -0.05334350 0.03801970 -0.03654160
55.44891000 0.27416450 -0.18580410 0.07421810 -0.01773950 0.02615090 -0.03823630 0.07857070 -0.14943220
24.98372000 0.06486330 0.04585460 -0.01908000 0.00455360 0.00874490 -0.02907220 -0.06832350 0.19110580
11.88056000 -0.00116620 0.50807060 -0.28571740 0.07165820 -0.17680100 0.34559820 -0.14736410 0.06905680
5.66031100 0.00198280 0.50692040 -0.45245900 0.12029780 -0.15916140 0.25792820 -0.82902110 1.69200910
2.49570300 -0.00092240 0.09430990 0.09007790 -0.03297310 -0.08362760 0.02175320 1.63122450 -4.96967400
1.17786600 0.00040990 -0.00270220 0.72508740 -0.24733060 1.01147820 -2.40280600 0.23192920 5.29396380
0.52004400 -0.00017020 0.00240070 0.42300420 -0.28548310 -0.22802420 2.70767500 -2.15214700 -2.39720300
0.11596500 0.00007890 -0.00067900 0.02042980 0.35331150 -2.26950100 -0.25108400 4.89520660 -0.66756870
0.05893800 -0.00007520 0.00064630 -0.01164770 0.59079650 1.60659870 -2.02543500 -5.96357100 3.38722670
0.02694600 0.00003490 -0.00029880 0.00432260 0.22227520 0.30163730 1.79308710 2.17030290 -4.30186600
0.01077800 -0.00000850 0.00007270 -0.00095410 0.00404190 0.13033430 -0.03372380 0.37871370 2.24684740
1 1 1 15 7
5777.37700000 0.00018360 -0.00006410 0.00001790 -0.00002930 0.00003760 -0.00005740 0.00004720
1368.67400000 0.00161110 -0.00056260 0.00015830 -0.00025550 0.00031060 -0.00047960 0.00079790
444.12330000 0.00893310 -0.00314410 0.00087600 -0.00143690 0.00184300 -0.00281000 0.00232320
169.09910000 0.03640770 -0.01295560 0.00365290 -0.00589370 0.00715630 -0.01104480 0.01874100
71.10191000 0.11255930 -0.04131800 0.01154370 -0.01897940 0.02447010 -0.03724580 0.02910050
31.90311000 0.25238890 -0.09610600 0.02735360 -0.04405560 0.05280940 -0.08169560 0.15830170
14.85109000 0.38048750 -0.15458390 0.04343200 -0.07318490 0.09891910 -0.15309860 0.05462060
7.08522700 0.31047820 -0.11487580 0.03382940 -0.05429490 0.06201690 -0.15863690 0.54869930
3.32442200 0.08808030 0.16825760 -0.06114900 0.10392680 -0.12794370 0.44880840 -2.07482200
1.54116400 0.00320000 0.47522200 -0.15596350 0.35080200 -0.64800290 1.23670600 1.80041500
0.69052000 0.00136800 0.41995650 -0.19423340 0.21455920 0.26641430 -2.69004000 0.18305780
0.28542400 -0.00038780 0.10071520 0.12128510 -0.91179100 1.37800780 1.90754510 -1.88871400
0.11417000 0.00021440 -0.00165100 0.68002870 -0.29944180 -1.66822500 -0.15905240 2.71073900
0.04566800 -0.00010280 0.00277480 0.32526770 0.79383860 0.32032510 -1.09269000 -2.58362000
0.01826700 0.00003210 -0.00074620 0.01640420 0.24053480 0.68719140 0.95690940 1.36049790
1 2 2 10 5
155.85270000 0.00082400 -0.00073700 0.00111480 -0.00160610 0.00235870
46.49771000 0.00690790 -0.00615680 0.00949820 -0.01385620 0.01838360
17.62999000 0.03046120 -0.02746690 0.04217370 -0.06229780 0.09402230
7.35467200 0.09234490 -0.08414480 0.13485540 -0.20931580 0.30787650
3.27405100 0.19856960 -0.18070830 0.27482530 -0.38597190 0.49646650
1.48248200 0.29427800 -0.23594040 0.27099700 -0.04116230 -0.93727640
0.66135100 0.31782360 -0.15454830 -0.17801220 0.90020360 -0.26353080
0.28482600 0.27361460 0.19348160 -0.65249560 -0.17294460 1.51137020
0.11289900 0.15457840 0.46099510 -0.03686490 -1.00120500 -1.64835400
0.04516000 0.05137880 0.41547910 0.73380860 0.90394100 0.86279220
1 3 3 6 3
5.90660000 0.04103170 -0.11078580 0.24098330
2.34120000 0.16050070 -0.38304920 0.57916150
0.92790000 0.39186680 -0.46986320 -0.26821710
0.36780000 0.46817410 0.29209870 -0.68232650
0.14580000 0.23292270 0.51792180 0.64138310
0.05780000 0.03878760 0.11509430 0.26286930
1 4 4 4 2
3.34060000 0.09336340 -0.34102680
1.31300000 0.31083780 -0.51794230
0.51610000 0.47448500 0.19167130
0.20280000 0.23905820 0.55279660
# CHROMIUM (21s,15p,10d,6f,4g) -> [8s,7p,5d,3f,2g]
CR Roos-ATZ-ANO
5
1 0 0 21 8
6177194.00000000 0.00000450 -0.00000140 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000120
924929.50000000 0.00003520 -0.00001060 0.00000380 0.00000000 0.00000160 -0.00000270 0.00000500 -0.00000570
210486.50000000 0.00018520 -0.00005550 0.00002010 -0.00000480 0.00000920 -0.00001470 0.00002200 -0.00005680
59620.05000000 0.00078170 -0.00023440 0.00008480 -0.00002000 0.00003570 -0.00005850 0.00011540 -0.00009070
19450.76000000 0.00284000 -0.00085460 0.00030980 -0.00007390 0.00014470 -0.00022940 0.00031760 -0.00101630
7022.05600000 0.00919120 -0.00277760 0.00100500 -0.00023660 0.00041230 -0.00068230 0.00144520 -0.00057270
2738.76300000 0.02681960 -0.00823310 0.00299260 -0.00071610 0.00143310 -0.00225550 0.00281960 -0.01153910
1135.81400000 0.07006660 -0.02215430 0.00805280 -0.00189060 0.00319370 -0.00535390 0.01243190 0.00082350
495.09230000 0.15802290 -0.05364420 0.01974040 -0.00475090 0.00983570 -0.01532300 0.01615040 -0.09448890
224.74870000 0.28468010 -0.11084460 0.04123840 -0.00964650 0.01526100 -0.02636230 0.07299220 0.05848110
105.38360000 0.34784190 -0.17981180 0.06982360 -0.01712800 0.03887360 -0.05910420 0.03281590 -0.52732410
50.19359000 0.21469600 -0.15326130 0.06194170 -0.01396960 0.01102890 -0.02750750 0.20421420 0.66490440
22.24957000 0.03639130 0.15704610 -0.07028210 0.01468510 0.01119260 0.00607140 -0.40665110 -1.95251100
10.98265000 -0.00233900 0.55798350 -0.35206530 0.09575890 -0.27550750 0.41885790 -0.00596390 7.62914130
5.38366500 0.00157580 0.40642730 -0.38303600 0.09291530 -0.02447570 0.18358050 -1.93485000 -11.90154000
2.34368500 -0.00070320 0.05485290 0.26660970 -0.06694350 -0.14028950 -0.34679470 6.13937260 10.92015100
1.10520200 0.00028400 -0.00183770 0.70724400 -0.30576810 1.39136390 -1.98221100 -6.58541100 -6.81439800
0.48784800 -0.00010280 0.00145360 0.31331990 -0.17006770 -0.97588370 2.83069160 2.81404490 2.25475520
0.08959900 0.00002440 -0.00007650 0.00785530 0.74527870 -1.41883500 -1.93940600 -0.03754380 -0.40553220
0.03342300 -0.00001690 0.00023540 -0.00362720 0.39684270 1.71845830 0.89050600 -1.11094600 0.09131830
0.01336900 0.00000600 -0.00004620 0.00107930 0.00528540 -0.15218120 0.33550720 1.05236790 0.07126280
1 1 1 15 7
6268.92100000 0.00018740 -0.00006560 0.00002110 -0.00004280 0.00004900 -0.00005110 0.00006530
1485.11800000 0.00164430 -0.00057560 0.00018610 -0.00036790 0.00041520 -0.00051760 0.00088090
481.91460000 0.00912080 -0.00322040 0.00103810 -0.00210200 0.00240430 -0.00250870 0.00325740
183.51420000 0.03719650 -0.01327760 0.00430200 -0.00850300 0.00960040 -0.01202570 0.02074720
77.19005000 0.11492610 -0.04237710 0.01371150 -0.02787310 0.03196840 -0.03290190 0.04256650
34.65178000 0.25692940 -0.09833830 0.03212880 -0.06332420 0.07142640 -0.09340990 0.17152030
16.14846000 0.38335940 -0.15697670 0.05144400 -0.10828590 0.12916330 -0.12414110 0.14457120
7.71093900 0.30473540 -0.10861110 0.03596730 -0.07062480 0.10060060 -0.21379300 0.39092670
3.60715400 0.08243440 0.18485070 -0.07642230 0.17670900 -0.34212040 0.83665230 -2.42036800
1.66736200 0.00273620 0.47596480 -0.19422200 0.57084960 -0.83549890 0.34600580 3.06951180
0.73908800 0.00145720 0.40672300 -0.18560820 -0.03570800 1.41643780 -2.12483100 -1.59571400
0.30132600 -0.00032910 0.10212740 0.20105820 -1.25601300 -0.04974320 2.48116440 -0.26908320
0.12053000 0.00022830 -0.00155650 0.68652460 0.40458460 -1.33599800 -1.48346900 1.58828110
0.04821200 -0.00010210 0.00275350 0.26067750 0.58709910 0.97815560 -0.10461050 -2.07075200
0.01928500 0.00003220 -0.00077330 0.00171750 0.00688970 0.25778320 0.82880560 1.29901160
1 2 2 10 5
150.83410000 0.00118080 -0.00073170 0.00147090 -0.00198190 0.00293040
44.99723000 -0.03366540 0.00966120 -0.00593860 0.01221630 -0.01633860
16.96088000 0.04556200 0.03219560 0.04140730 -0.02588100 0.05281200
7.04015400 -0.15934630 0.37011740 -1.71626000 0.12131660 -0.07615180
3.10387800 0.37251220 -0.67852770 0.85425730 2.85143560 0.24095390
1.37589600 -0.36806240 0.35632890 0.49893130 -2.51585300 -2.69098600
0.59228200 0.23847460 0.09367550 -0.97662770 1.00466890 2.96154990
0.24213800 -0.07194640 -0.23308910 0.77748430 0.00841510 -2.05693700
0.09128400 0.23605300 0.19912700 -0.56415040 -0.16503670 1.20105610
0.03651400 0.54132100 0.09618840 0.30980510 -0.18723120 -0.99837170
1 3 3 6 3
7.71390000 0.03904980 -0.09216890 0.20473740
3.05750000 0.16805150 -0.36090680 0.57457540
1.21190000 0.40501470 -0.45590560 -0.17144470
0.48030000 0.45078650 0.24749490 -0.69725310
0.19040000 0.22761470 0.51827290 0.45746730
0.07550000 0.05358530 0.19289890 0.41964850
1 4 4 4 2
4.36270000 0.09899290 0.25622850
1.71480000 0.37757710 0.43342790
0.67400000 0.52313250 -0.12143690
0.26490000 0.29987330 -0.49414150
# MANGANESE (21s,15p,10d,6f,4g) -> [8s,7p,5d,3f,2g]
MN Roos-ATZ-ANO
5
1 0 0 21 8
3960805.00000000 0.00000870 -0.00000260 0.00000100 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000100
593115.50000000 0.00006800 -0.00002050 0.00000750 -0.00000180 0.00000280 -0.00000580 0.00000630 -0.00000740
134976.80000000 0.00035740 -0.00010780 0.00003960 -0.00000940 0.00001420 -0.00002880 0.00003620 -0.00004250
38230.67000000 0.00150710 -0.00045530 0.00016750 -0.00003980 0.00006220 -0.00012990 0.00013440 -0.00015830
12471.54000000 0.00545760 -0.00165520 0.00060840 -0.00014450 0.00021660 -0.00043510 0.00057350 -0.00067290
4501.74300000 0.01749970 -0.00535760 0.00197440 -0.00046990 0.00074070 -0.00155900 0.00152210 -0.00179950
1755.21200000 0.04993510 -0.01565660 0.00577530 -0.00137120 0.00203370 -0.00404210 0.00567100 -0.00664250
727.30390000 0.12388070 -0.04095100 0.01523350 -0.00363220 0.00580330 -0.01236980 0.01108900 -0.01320330
316.36780000 0.25049690 -0.09287230 0.03492020 -0.00830490 0.01207350 -0.02356150 0.03703100 -0.04346640
143.00980000 0.35895920 -0.16842450 0.06548770 -0.01572940 0.02604550 -0.05741360 0.04081040 -0.05005720
66.21805000 0.27590170 -0.18918780 0.07702400 -0.01842520 0.02385160 -0.04110840 0.11359020 -0.13396720
29.91896000 0.06596040 0.04616510 -0.01954550 0.00436730 0.00485290 -0.03230330 -0.12393240 0.13606090
14.30318000 -0.00123720 0.51471840 -0.30058260 0.07696050 -0.14730130 0.37768110 -0.10939550 0.27189300
6.83945100 0.00195630 0.50418490 -0.45625350 0.12103880 -0.14594950 0.26094310 -1.22496100 1.47458610
3.01237400 -0.00090710 0.09186060 0.12027270 -0.03966160 -0.03547160 -0.00501200 2.76501310 -5.24583100
1.41880800 0.00039750 -0.00258700 0.72812930 -0.26313840 0.77851700 -2.43265200 -1.14813300 6.31715330
0.62362400 -0.00015930 0.00230800 0.40324530 -0.26294560 -0.08070840 2.70448470 -1.32801400 -3.56602700
0.13409800 0.00006830 -0.00059920 0.01779610 0.43299070 -2.04653000 -0.18863590 4.46581210 1.56932110
0.06554800 -0.00006470 0.00056840 -0.01018190 0.54643390 1.23053960 -1.98447500 -6.15458300 0.05076780
0.02958400 0.00003130 -0.00027370 0.00400370 0.19067480 0.54467080 1.81069230 3.05964190 -2.17485400
0.01183400 -0.00000790 0.00006890 -0.00092400 -0.00022150 0.08868420 -0.15215100 -0.17840820 1.72034160
1 1 1 15 7
7048.27100000 0.00017840 -0.00006390 0.00001760 -0.00003520 0.00003830 -0.00005470 0.00005400
1669.67800000 0.00156680 -0.00056100 0.00015600 -0.00030590 0.00032350 -0.00051490 0.00080030
541.85710000 0.00871540 -0.00314650 0.00086970 -0.00173610 0.00188620 -0.00269970 0.00268300
206.42950000 0.03571610 -0.01303980 0.00363280 -0.00712210 0.00752970 -0.01202360 0.01893380
86.89334000 0.11121530 -0.04192160 0.01162420 -0.02325950 0.02535640 -0.03607640 0.03485680
39.06309000 0.25160510 -0.09857340 0.02770210 -0.05418060 0.05694880 -0.09331070 0.15977680
18.24725000 0.38123080 -0.15962520 0.04470710 -0.09199500 0.10353020 -0.14166600 0.10213500
8.74128900 0.31029020 -0.11507290 0.03304800 -0.06717710 0.07872650 -0.20868190 0.50439900
4.11933200 0.08812070 0.17705150 -0.06260660 0.13777230 -0.19226940 0.67105100 -2.26790500
1.91480400 0.00359900 0.47737790 -0.16108730 0.46888220 -0.69137230 0.84618020 2.31120110
0.85789300 0.00145210 0.41264500 -0.17690520 0.10208170 0.61487770 -2.43522800 -0.39412520
0.35495000 -0.00033420 0.09948660 0.12091270 -1.04596100 0.92077360 1.93810380 -1.48444000
0.14198000 0.00020600 -0.00159780 0.64429190 -0.06945110 -1.51537700 -0.27090800 2.48652390
0.05679200 -0.00009730 0.00267830 0.35827300 0.68819970 0.36824920 -1.06543600 -2.44813000
0.02271700 0.00003030 -0.00071550 0.01972490 0.18214330 0.70160790 0.99859210 1.28274840
1 2 2 10 5
199.83570000 0.00086890 -0.00061410 0.00124530 -0.00144350 0.00222580
59.72176000 0.00740550 -0.00517230 0.01084020 -0.01243060 0.01898880
22.74772000 0.03343540 -0.02375470 0.04918380 -0.05807330 0.09232560
9.56500300 0.10222310 -0.07263280 0.16008170 -0.19535270 0.33205020
4.28549900 0.21763820 -0.15840410 0.32014190 -0.37455660 0.50021710
1.95097500 0.31388650 -0.20224890 0.26650740 0.04875240 -1.01976300
0.87279600 0.32265140 -0.12237590 -0.28152510 0.78022240 -0.16460500
0.37562100 0.24897740 0.19545300 -0.57570980 -0.11241070 1.43493640
0.14800900 0.11555480 0.39788320 -0.07034260 -1.10424800 -1.56622400
0.05920400 0.03978050 0.51436970 0.67373320 0.97098940 0.78798750
1 3 3 6 3
9.54130000 0.03498520 -0.08024420 0.16572790
3.78180000 0.15976610 -0.34830930 0.57437760
1.49900000 0.39648690 -0.47839020 -0.10199290
0.59410000 0.45515610 0.22560180 -0.75240290
0.23550000 0.23977600 0.52997080 0.45286160
0.09330000 0.05663870 0.19214410 0.43555180
1 4 4 4 2
5.39630000 0.08170020 -0.30311870
2.12100000 0.34540710 -0.60667150
0.83370000 0.52930680 0.11185800
0.32770000 0.34012540 0.65216470
# IRON (21s,15p,10d,6f,4g) -> [8s,7p,5d,3f,2g]
FE Roos-ATZ-ANO
5
1 0 0 21 8
4316265.00000000 0.00000870 -0.00000260 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000100
646342.40000000 0.00006760 -0.00002020 0.00000660 -0.00000180 0.00000270 -0.00000570 0.00000590 -0.00000700
147089.70000000 0.00035510 -0.00010650 0.00003470 -0.00000940 0.00001400 -0.00002870 0.00003390 -0.00004070
41661.52000000 0.00149760 -0.00044950 0.00014670 -0.00003970 0.00006110 -0.00012810 0.00012630 -0.00015070
13590.77000000 0.00542370 -0.00163470 0.00053290 -0.00014380 0.00021330 -0.00043330 0.00053680 -0.00064370
4905.75000000 0.01739500 -0.00529340 0.00173040 -0.00046800 0.00072770 -0.00153520 0.00143200 -0.00171170
1912.74600000 0.04966290 -0.01548620 0.00506480 -0.00136580 0.00200470 -0.00403960 0.00530520 -0.00636670
792.60430000 0.12335570 -0.04059850 0.01338920 -0.00362260 0.00570610 -0.01216330 0.01046250 -0.01252690
344.80650000 0.25002290 -0.09250400 0.03080250 -0.00829640 0.01195170 -0.02374360 0.03466550 -0.04179840
155.89990000 0.35990370 -0.16905000 0.05821830 -0.01577060 0.02569760 -0.05631410 0.03881310 -0.04704460
72.23091000 0.27899280 -0.19228400 0.06938660 -0.01858720 0.02403850 -0.04348580 0.10640660 -0.13008460
32.72506000 0.06684860 0.04532080 -0.01668270 0.00410360 0.00461020 -0.02746690 -0.11425850 0.13536570
15.66762000 -0.00530450 0.52919120 -0.28071900 0.07759400 -0.14507200 0.35854230 -0.08055550 0.16628850
7.50348300 -0.00219420 0.52613700 -0.43502950 0.12054490 -0.14701850 0.29723730 -1.22133900 1.70571700
3.31222300 -0.00156720 0.08634040 0.13102650 -0.04091310 -0.02284040 -0.05560670 2.62540500 -5.39768900
1.55847100 0.00070060 -0.03666660 0.72871520 -0.26246710 0.74958120 -2.35786300 -0.96387930 6.18158200
0.68391400 -0.00001330 -0.01644200 0.39852760 -0.25768170 -0.07729630 2.62219710 -1.39819200 -3.26150500
0.14675700 0.00007580 -0.00138020 0.01733970 0.43339760 -1.92800900 -0.09696180 4.14947270 0.90032800
0.07058300 -0.00006820 0.00098670 -0.00966160 0.54662560 1.06569450 -1.99104900 -5.40974900 0.99723150
0.03144900 0.00003290 -0.00043850 0.00385200 0.18747110 0.60856320 1.72090500 2.35644950 -2.75224800
0.01258000 -0.00000840 0.00010900 -0.00090970 0.00270480 0.09196060 -0.10051950 0.12730230 1.86209100
1 1 1 15 7
7721.48900000 0.00017940 -0.00005530 0.00001830 -0.00003460 0.00003990 -0.00005450 0.00006250
1829.12600000 0.00157650 -0.00048580 0.00016140 -0.00030210 0.00034850 -0.00056600 0.00080570
593.62800000 0.00878210 -0.00273220 0.00090230 -0.00170710 0.00197160 -0.00269790 0.00309860
226.20540000 0.03607770 -0.01136920 0.00377270 -0.00706390 0.00815410 -0.01330770 0.01915800
95.26145000 0.11272930 -0.03684800 0.01213510 -0.02300820 0.02661730 -0.03603850 0.04130870
42.85920000 0.25609280 -0.08750780 0.02898860 -0.05424340 0.06262640 -0.10609660 0.16004550
20.04971000 0.38909430 -0.14330720 0.04708140 -0.09111680 0.10665340 -0.13086550 0.14569940
9.62088500 0.31513030 -0.09976090 0.03395630 -0.06773050 0.09339330 -0.27286100 0.46212610
4.54137100 0.07892750 0.18578570 -0.06721070 0.14812740 -0.23558910 0.87476560 -2.46528000
2.11350000 -0.01959520 0.47909010 -0.17287650 0.46037010 -0.68343630 0.58764220 2.86141310
0.94720100 -0.01837930 0.40815100 -0.16620750 0.03915710 0.63114560 -2.29424000 -1.06044600
0.39124300 -0.00505370 0.09750330 0.14589740 -0.91332880 0.89696110 1.92836100 -0.96776360
0.15649700 0.00027940 -0.00155180 0.61178550 -0.15696580 -1.38206000 -0.28128930 2.16152290
0.06259900 -0.00022310 0.00263140 0.35925890 0.64005450 0.16944950 -1.03870800 -2.25377400
0.02504000 0.00006380 -0.00070260 0.04073560 0.28359880 0.76562060 0.93879990 1.18630030
1 2 2 10 5
217.36880000 0.00090860 -0.00072370 0.00125890 -0.00161930 0.00209630
64.99976000 0.00775700 -0.00612900 0.01092110 -0.01394030 0.01981100
24.77314000 0.03509610 -0.02813160 0.04980140 -0.06542380 0.08767690
10.43614000 0.10690640 -0.08623050 0.16077490 -0.22105340 0.35342280
4.67965300 0.22354780 -0.18379140 0.32346140 -0.41836770 0.46566330
2.12562200 0.31482280 -0.22300410 0.24231990 0.18487330 -1.18418500
0.94524200 0.31706310 -0.09948400 -0.34487070 0.78688110 0.22287920
0.40268500 0.24533970 0.24250460 -0.54964040 -0.34311580 1.12168860
0.15665100 0.11980180 0.42175960 0.03680090 -0.87041820 -1.51115100
0.06266000 0.04248370 0.43580570 0.65109530 0.90154760 0.84889270
1 3 3 6 3
11.27490000 0.03258760 -0.07378730 0.15048480
4.46900000 0.15612850 -0.35717230 0.61759580
1.77130000 0.40094740 -0.48333090 -0.15246510
0.70210000 0.45321070 0.23975430 -0.74400380
0.27830000 0.23899830 0.52100980 0.50331810
0.11030000 0.05966160 0.18732480 0.38453650
1 4 4 4 2
6.37680000 -0.07181810 -0.29275760
2.50640000 -0.35672040 -0.60349290
0.98510000 -0.51716410 0.16179090
0.38720000 -0.29398480 0.62253900
# COBALT (21s,15p,10d,6f,4g) -> [8s,7p,5d,3f,2g]
CO Roos-ATZ-ANO
5
1 0 0 21 8
4676708.00000000 0.00000860 -0.00000260 0.00000100 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000100
700317.20000000 0.00006700 -0.00002040 0.00000760 -0.00000170 0.00000350 -0.00000550 0.00000500 -0.00000730
159373.00000000 0.00035240 -0.00010750 0.00004000 -0.00000890 0.00001770 -0.00002790 0.00002820 -0.00004220
45140.67000000 0.00148620 -0.00045380 0.00016920 -0.00003790 0.00007790 -0.00012220 0.00010730 -0.00015810
14725.75000000 0.00538250 -0.00165000 0.00061480 -0.00013730 0.00026890 -0.00042470 0.00044430 -0.00066600
5315.44800000 0.01726470 -0.00534190 0.00199590 -0.00044680 0.00093000 -0.00145680 0.00122610 -0.00180440
2072.49800000 0.04930400 -0.01562390 0.00584290 -0.00130530 0.00252090 -0.00399180 0.00436640 -0.00656500
858.82310000 0.12253550 -0.04092880 0.01543990 -0.00346240 0.00732690 -0.01146260 0.00906970 -0.01329910
373.64370000 0.24860380 -0.09312740 0.03551540 -0.00794870 0.01498120 -0.02386790 0.02829760 -0.04290580
168.96820000 0.35837910 -0.16965500 0.06696130 -0.01512480 0.03342110 -0.05222480 0.03494890 -0.05088960
78.31971000 0.27841060 -0.19245090 0.07961680 -0.01794030 0.02931210 -0.04836930 0.08403480 -0.13104100
35.53724000 0.06785880 0.04347140 -0.01872100 0.00395780 0.00996530 -0.01193170 -0.08208740 0.13014280
17.04735000 -0.00115750 0.51737040 -0.31042280 0.07479190 -0.19610040 0.30946350 -0.08532520 0.14081640
8.17553400 0.00192300 0.50464650 -0.46054150 0.11490080 -0.17626490 0.39054300 -0.99683840 1.90270160
3.61157800 -0.00088960 0.09201290 0.13587240 -0.04223380 -0.03861910 -0.28532140 2.06965250 -5.66431000
1.69746800 0.00038520 -0.00234550 0.73020260 -0.24686420 1.08415130 -2.05903400 -0.52725830 6.13287560
0.74363600 -0.00015140 0.00224230 0.39330010 -0.24198820 -0.42626710 2.57812780 -1.41835500 -2.89561700
0.15832500 0.00006130 -0.00053850 0.01679520 0.37226090 -1.91956200 -0.61815020 3.49227510 -0.04434280
0.07500900 -0.00005670 0.00050120 -0.00930160 0.56759560 1.37322520 -1.30766700 -4.08162000 2.30677710
0.03309300 0.00002780 -0.00024560 0.00375190 0.21737940 0.27764580 1.32262520 1.06531310 -3.40497900
0.01323700 -0.00000730 0.00006420 -0.00090600 0.00352470 0.13569010 0.10033550 0.75922510 1.87662620
1 1 1 15 7
8421.84200000 0.00017490 -0.00006400 0.00001880 -0.00003830 0.00003990 -0.00005370 0.00006910
1995.00000000 0.00153770 -0.00056240 0.00016620 -0.00033620 0.00035810 -0.00059270 0.00077510
647.48550000 0.00857460 -0.00316260 0.00093160 -0.00189450 0.00197280 -0.00266360 0.00343880
246.77950000 0.03528970 -0.01316530 0.00389910 -0.00789320 0.00841770 -0.01400160 0.01847170
103.96890000 0.11048560 -0.04258770 0.01259830 -0.02567960 0.02674400 -0.03561910 0.04674610
46.81052000 0.25156270 -0.10095360 0.03016540 -0.06112280 0.06551270 -0.11341290 0.15132130
21.92703000 0.38208840 -0.16409550 0.04922890 -0.10201960 0.10577100 -0.12402180 0.19630070
10.53715000 0.30945670 -0.11461140 0.03475150 -0.07728850 0.10794080 -0.31891370 0.38612870
4.98067800 0.08757280 0.18585070 -0.07188090 0.18257780 -0.29257760 1.05617000 -2.54420900
2.31982400 0.00382660 0.48071240 -0.18284560 0.51785750 -0.65412750 0.30098160 3.24317070
1.03960900 0.00151230 0.40513110 -0.15347360 -0.05554230 0.76754230 -2.12182000 -1.60291700
0.42892100 -0.00028530 0.09651020 0.15599370 -0.93997170 0.67550470 1.98305320 -0.49723420
0.17156800 0.00020140 -0.00155780 0.59752060 -0.05577780 -1.32197400 -0.43478180 1.84870480
0.06862700 -0.00009280 0.00261270 0.36419420 0.61553970 0.22022440 -0.93174570 -2.08922500
0.02745100 0.00002890 -0.00069720 0.04018450 0.23599690 0.76020010 0.91738300 1.13243920
1 2 2 10 5
237.59280000 0.00092700 -0.00084720 0.00120630 -0.00171410 0.00205160
71.08881000 0.00793870 -0.00721600 0.01046470 -0.01490830 0.02182970
27.11903000 0.03606410 -0.03323240 0.04802990 -0.06950530 0.08697790
11.44826000 0.10968160 -0.10231590 0.15456280 -0.23750360 0.39857290
5.13954200 0.22645780 -0.21395030 0.31068290 -0.45108020 0.41507500
2.33269400 0.31367760 -0.24295660 0.20905210 0.26005330 -1.33335300
1.03403000 0.31243550 -0.06620310 -0.35934790 0.80108240 0.58326830
0.43789900 0.24628330 0.29378190 -0.51288440 -0.47137080 0.79678900
0.16896300 0.12633170 0.41673020 0.07429740 -0.71721040 -1.37039400
0.06758500 0.03900340 0.37130920 0.68550190 0.82498910 0.82987170
1 3 3 6 3
12.84030000 0.03236910 -0.07453890 0.14591660
5.08940000 0.15788750 -0.37667740 0.63322140
2.01720000 0.41073330 -0.47481310 -0.20378170
0.79960000 0.45170690 0.27648130 -0.71363400
0.31690000 0.22855470 0.50315310 0.53295500
0.12560000 0.05597530 0.17676000 0.36751160
1 4 4 4 2
7.26210000 -0.05941470 0.31279870
2.85440000 -0.34983510 0.62959060
1.12190000 -0.50665640 -0.21050110
0.44100000 -0.27189220 -0.60009940
# NICKEL (21s,15p,10d,6f,4g) -> [8s,7p,5d,3f,2g]
NI Roos-ATZ-ANO
5
1 0 0 21 8
5048010.00000000 0.00000860 -0.00000260 0.00000100 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000110
755918.10000000 0.00006680 -0.00002040 0.00000770 -0.00000170 0.00000360 -0.00000560 0.00000630 -0.00000900
172026.20000000 0.00035100 -0.00010760 0.00004030 -0.00000890 0.00001810 -0.00002900 0.00003640 -0.00004420
48724.57000000 0.00148020 -0.00045410 0.00017020 -0.00003750 0.00007960 -0.00012620 0.00013480 -0.00020330
15894.89000000 0.00536130 -0.00165120 0.00061850 -0.00013620 0.00027480 -0.00044210 0.00057700 -0.00066150
5737.46800000 0.01719850 -0.00534630 0.00200800 -0.00044320 0.00094960 -0.00150170 0.00152700 -0.00246440
2237.05100000 0.04912750 -0.01564110 0.00587970 -0.00129480 0.00257820 -0.00416600 0.00571490 -0.00610190
927.03020000 0.12216700 -0.04099880 0.01554880 -0.00343810 0.00748690 -0.01179840 0.01115040 -0.01987330
403.34610000 0.24810880 -0.09339290 0.03580900 -0.00790000 0.01536150 -0.02506610 0.03757780 -0.03554580
182.42820000 0.35826230 -0.17040030 0.06764850 -0.01506930 0.03423590 -0.05358670 0.04129610 -0.09667710
84.58917000 0.27910230 -0.19374000 0.08065480 -0.01791070 0.03032360 -0.05236170 0.11727590 -0.05833300
38.42293000 0.06830140 0.04354050 -0.01892620 0.00392190 0.00992020 -0.00783680 -0.12728780 -0.09347020
18.46879000 -0.00118350 0.51950270 -0.31545840 0.07504680 -0.20137340 0.31051000 -0.05821800 0.75915220
8.86819000 0.00191620 0.50372390 -0.46110780 0.11324250 -0.18303880 0.44043500 -1.49958200 1.30065970
3.91887000 -0.00088450 0.09139080 0.14489870 -0.04393570 -0.02175280 -0.39622500 3.49240710 -6.12425400
1.83985300 0.00038170 -0.00227360 0.73044870 -0.24438380 1.09749980 -2.00536500 -2.19076500 8.02386720
0.80466300 -0.00014830 0.00220820 0.38778550 -0.23485420 -0.46797710 2.63047080 -0.54559010 -5.04603200
0.16984600 0.00005850 -0.00051330 0.01622800 0.36865540 -1.85498200 -0.80559900 3.59606440 3.82795330
0.07937000 -0.00005370 0.00047480 -0.00891480 0.57243370 1.32221160 -1.12092700 -5.23758600 -3.83962400
0.03470000 0.00002660 -0.00023480 0.00364400 0.21592430 0.29731170 1.36863090 2.76688540 1.38030780
0.01388000 -0.00000710 0.00006240 -0.00089650 0.00028770 0.11571620 -0.01542830 -0.16839860 0.13715750
1 1 1 15 7
9148.79600000 0.00017360 -0.00006400 0.00001960 -0.00004290 0.00004470 -0.00004950 0.00007490
2167.17100000 0.00152660 -0.00056290 0.00017310 -0.00037840 0.00042100 -0.00057910 0.00072140
703.38570000 0.00852130 -0.00316920 0.00097220 -0.00212800 0.00221460 -0.00245930 0.00372750
268.13420000 0.03513410 -0.01321830 0.00407440 -0.00891460 0.00994010 -0.01374210 0.01723880
113.00780000 0.11025030 -0.04287100 0.01321020 -0.02898040 0.03007480 -0.03294680 0.05160920
50.91339000 0.25168060 -0.10196740 0.03171290 -0.06949990 0.07851530 -0.11296890 0.13785590
23.87740000 0.38250460 -0.16592570 0.05192370 -0.11563460 0.11657620 -0.11265270 0.24807380
11.48924000 0.30893670 -0.11411670 0.03605130 -0.09018240 0.15823130 -0.33933110 0.26394790
5.43688400 0.08722900 0.18968800 -0.07725320 0.22442350 -0.46936450 1.23179260 -2.46405900
2.53383700 0.00392060 0.48171720 -0.19414970 0.59429600 -0.66531670 -0.17715500 3.41213180
1.13530900 0.00153920 0.40202030 -0.14772330 -0.16225690 1.24799050 -1.71378400 -2.01147200
0.46789100 -0.00026550 0.09551930 0.17187530 -1.03404300 0.06088250 2.09813720 -0.04219670
0.18715600 0.00019940 -0.00154890 0.60426630 0.15003200 -1.22401600 -0.94192350 1.52019810
0.07486200 -0.00009090 0.00258830 0.35544100 0.61273400 0.59511470 -0.58235760 -1.98531700
0.02994500 0.00002840 -0.00069060 0.02125060 0.09486060 0.50804730 0.95110920 1.17899740
1 2 2 10 5
258.86670000 0.00095250 -0.00092610 0.00123660 -0.00177870 0.00201940
77.49604000 0.00817990 -0.00792440 0.01074820 -0.01571750 0.02331780
29.58972000 0.03730820 -0.03662670 0.04958940 -0.07273200 0.08728670
12.51527000 0.11328720 -0.11305370 0.15987740 -0.25411760 0.43666370
5.62446800 0.23147570 -0.23263250 0.31923220 -0.46309120 0.33746420
2.55130300 0.31613600 -0.24935030 0.17919010 0.36602760 -1.39216000
1.12806000 0.31084320 -0.03532690 -0.41307200 0.75610370 0.84327470
0.47537300 0.24210240 0.32694740 -0.47494000 -0.60471820 0.52596860
0.18212800 0.12298390 0.41969840 0.17118430 -0.55810490 -1.25860300
0.07285100 0.03516760 0.31817540 0.63979400 0.78181900 0.83751330
1 3 3 6 3
14.21560000 0.03449540 -0.07796490 0.15327660
5.63450000 0.16793190 -0.39359110 0.64450370
2.23330000 0.42354040 -0.45649420 -0.26415270
0.88520000 0.44325990 0.31147600 -0.67746640
0.35090000 0.21579090 0.49201070 0.56328290
0.13910000 0.05136220 0.16482550 0.34102040
1 4 4 4 2
8.03990000 0.06441670 0.23374940
3.16010000 0.39422640 0.43638820
1.24210000 0.54552060 -0.18016960
0.48820000 0.26876230 -0.40409970
# COPPER (21s,15p,10d,6f,4g) -> [8s,7p,5d,3f,2g]
CU Roos-ATZ-ANO
5
1 0 0 21 8
9148883.00000000 0.00000450 -0.00000140 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
1369956.00000000 0.00003470 -0.00001070 0.00000400 0.00000000 0.00000170 -0.00000290 0.00000450 -0.00000230
311782.60000000 0.00018240 -0.00005610 0.00002100 -0.00000450 0.00000940 -0.00001540 0.00002310 -0.00002080
88318.80000000 0.00077000 -0.00023700 0.00008860 -0.00001870 0.00003650 -0.00006340 0.00010180 -0.00004030
28815.53000000 0.00279760 -0.00086380 0.00032360 -0.00006950 0.00014820 -0.00023880 0.00035130 -0.00036510
10403.46000000 0.00905600 -0.00280830 0.00105020 -0.00022030 0.00042260 -0.00074630 0.00122040 -0.00031450
4057.79100000 0.02644080 -0.00832980 0.00312940 -0.00067530 0.00147000 -0.00232870 0.00335440 -0.00407660
1682.97400000 0.06918040 -0.02245400 0.00843860 -0.00176120 0.00328320 -0.00594890 0.00999050 -0.00081870
733.75430000 0.15647990 -0.05456570 0.02077020 -0.00452220 0.01014890 -0.01569050 0.02190010 -0.03274590
333.26770000 0.28318800 -0.11339210 0.04369710 -0.00904300 0.01588480 -0.03044290 0.05407200 0.01311410
156.43380000 0.34834740 -0.18512600 0.07460190 -0.01670180 0.04068720 -0.05907700 0.07563410 -0.17835700
74.69721000 0.21729720 -0.15873810 0.06696040 -0.01288420 0.01192630 -0.04167230 0.10389400 0.21183130
33.32262000 0.03723950 0.16600910 -0.07944260 0.01333560 0.01022030 0.03684610 -0.14016800 -0.65625550
16.62237000 -0.00258070 0.56808840 -0.38487520 0.09790590 -0.29168770 0.38295340 -0.51266650 2.25317130
8.20826000 0.00156040 0.39505050 -0.37246620 0.07249740 -0.02332030 0.36386430 -1.35039800 -2.36524200
3.60940000 -0.00067990 0.05193440 0.31938580 -0.06056550 -0.06553060 -0.83790950 5.69338790 -0.04477630
1.68344900 0.00026190 -0.00105780 0.70435860 -0.29718440 1.32294460 -1.33277500 -6.48947600 2.02007030
0.73375700 -0.00008680 0.00123940 0.27996240 -0.10637610 -1.05594100 2.35852380 2.95092940 -1.74255400
0.11020700 0.00001770 -0.00011970 0.00579100 0.79532710 -1.23087800 -1.82846500 -0.33495160 1.87734720
0.03878600 -0.00001290 0.00008860 -0.00266520 0.30758250 1.65313940 1.20324560 -0.67362260 -3.24805400
0.01551400 0.00000490 -0.00003400 0.00095220 0.01483550 -0.20155160 0.04477910 0.84894100 2.28299140
1 1 1 15 7
9713.25300000 0.00017840 -0.00006580 0.00002260 -0.00004700 0.00004950 -0.00004950 0.00008520
2300.88900000 0.00156860 -0.00057820 0.00019820 -0.00041560 0.00048660 -0.00057500 0.00066690
746.77060000 0.00875430 -0.00325660 0.00112040 -0.00232770 0.00245540 -0.00245860 0.00423610
284.68060000 0.03608110 -0.01357800 0.00466570 -0.00979250 0.01150310 -0.01366260 0.01591960
119.99990000 0.11299150 -0.04399850 0.01521570 -0.03165890 0.03321540 -0.03298940 0.05943580
54.07386000 0.25664090 -0.10418090 0.03608110 -0.07599310 0.09109850 -0.11166080 0.12028890
25.37321000 0.38518750 -0.16768020 0.05925500 -0.12447490 0.12482900 -0.11756650 0.32080280
12.20962000 0.30288080 -0.10714430 0.03709930 -0.09551570 0.19632250 -0.31552630 0.05813440
5.75742100 0.08164480 0.20500460 -0.09339450 0.27896170 -0.67869170 1.38184500 -2.24967500
2.67340200 0.00338810 0.48293960 -0.22900240 0.62767590 -0.49863740 -0.71329270 3.46521320
1.18683500 0.00157700 0.39022330 -0.12323690 -0.32615190 1.47981130 -1.10903600 -2.38153200
0.48159300 -0.00022080 0.09437740 0.23118240 -1.00099000 -0.46342030 1.92129990 0.45280510
0.19263700 0.00021200 -0.00154480 0.60241090 0.33267140 -0.93055400 -1.20000300 1.12676700
0.07705500 -0.00008950 0.00264390 0.30652420 0.54404040 0.69217010 -0.31796600 -1.81213600
0.03082200 0.00002840 -0.00072740 0.01307760 0.05542390 0.36845720 0.93548990 1.16594150
1 2 2 10 5
249.34970000 0.00126400 -0.00155310 0.00186920 -0.00233540 0.00250410
74.63837000 0.01063890 -0.01311300 0.01612510 -0.02290710 0.03579450
28.37641000 0.04720950 -0.05895500 0.07240920 -0.09394700 0.11182290
11.94893000 0.13793660 -0.17782060 0.23628630 -0.37675940 0.69073690
5.31764600 0.26266750 -0.32716810 0.38296120 -0.32713530 -0.47089260
2.36441700 0.33241630 -0.24099740 -0.16793750 0.95009690 -0.93387540
1.01238600 0.30779900 0.18960650 -0.68246030 -0.04648790 1.66534460
0.40677300 0.21664100 0.50340450 0.08869930 -0.88560220 -1.12144000
0.14733100 0.08407720 0.30703590 0.60278640 0.54282850 0.03505110
0.05893200 0.00504380 0.03253970 0.14438100 0.32722400 0.52780360
1 3 3 6 3
15.43330000 0.03901820 -0.08437670 0.16168310
6.11720000 0.18754340 -0.41437330 0.63482610
2.42460000 0.44621250 -0.41723570 -0.31075760
0.96100000 0.42647410 0.35876800 -0.63188760
0.38090000 0.19155910 0.47774570 0.56734020
0.15100000 0.04165180 0.15423760 0.35009790
1 4 4 4 2
8.72860000 0.06945940 -0.37915410
3.43080000 0.43698750 -0.59662630
1.34850000 0.54147510 0.36137810
0.53000000 0.21743970 0.51267840
# ZINC (21s,15p,10d,6f,4g) -> [8s,7p,5d,3f,2g]
ZN Roos-ATZ-ANO
5
1 0 0 21 8
5820021.00000000 0.00000860 -0.00000260 0.00000100 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000110
871523.40000000 0.00006650 -0.00002050 0.00000780 -0.00000170 0.00000270 -0.00000590 0.00000620 -0.00000870
198335.00000000 0.00034950 -0.00010800 0.00004080 -0.00000910 0.00001370 -0.00003010 0.00003550 -0.00004410
56176.31000000 0.00147380 -0.00045590 0.00017230 -0.00003860 0.00005980 -0.00013300 0.00013450 -0.00019630
18325.82000000 0.00533830 -0.00165780 0.00062590 -0.00013990 0.00020950 -0.00045660 0.00055910 -0.00066710
6614.95500000 0.01712710 -0.00536850 0.00203290 -0.00045590 0.00071120 -0.00158960 0.00153650 -0.00235740
2579.19900000 0.04894090 -0.01571240 0.00595460 -0.00133090 0.00197450 -0.00428140 0.00550530 -0.00624260
1068.84900000 0.12179340 -0.04122570 0.01576690 -0.00354270 0.00559090 -0.01258460 0.01138320 -0.01879910
465.10450000 0.24765890 -0.09406410 0.03637540 -0.00814300 0.01189240 -0.02556620 0.03591620 -0.03741000
210.41300000 0.35824320 -0.17199640 0.06892730 -0.01561320 0.02539150 -0.05827530 0.04414830 -0.08931210
97.61629000 0.27981700 -0.19585000 0.08237330 -0.01853580 0.02475170 -0.05034830 0.10815450 -0.07339220
44.38020000 0.06857580 0.04532440 -0.02009310 0.00413200 0.00312860 -0.02002860 -0.10561150 -0.05598320
21.42308000 -0.00131270 0.52445220 -0.32530080 0.07898840 -0.14558310 0.36143710 -0.11899220 0.69639940
10.30891000 0.00191630 0.50060100 -0.46020860 0.11413160 -0.14872710 0.36964340 -1.30557700 1.27778720
4.55364500 -0.00087910 0.08947690 0.16339080 -0.04867670 0.03235680 -0.27535280 3.03037740 -5.79535100
2.13282100 0.00037780 -0.00217430 0.72999360 -0.25153870 0.66517080 -2.09870600 -1.56620700 7.35018950
0.92969700 -0.00014330 0.00213750 0.37667470 -0.23375600 -0.09666510 2.46453010 -0.95620310 -4.35362100
0.19214700 0.00005410 -0.00046910 0.01508170 0.43801720 -1.65751300 -0.10951070 3.60138580 2.53567550
0.08759500 -0.00004910 0.00043030 -0.00822400 0.55217390 0.75108880 -1.76128800 -4.88296500 -1.74265200
0.03770200 0.00002470 -0.00021650 0.00344840 0.16985730 0.73491840 1.53073600 2.36980120 -0.38523160
0.01508100 -0.00000670 0.00005910 -0.00087620 0.00249730 0.07323190 -0.07747830 -0.03405900 0.89112170
1 1 1 15 7
10684.58000000 0.00017140 -0.00006410 0.00001680 -0.00003600 0.00004200 -0.00005340 0.00007280
2530.90300000 0.00150870 -0.00056380 0.00014820 -0.00031830 0.00037880 -0.00055550 0.00073030
821.48200000 0.00843680 -0.00318040 0.00083380 -0.00178740 0.00208760 -0.00265780 0.00363330
313.25220000 0.03489610 -0.01331030 0.00350650 -0.00753410 0.00897610 -0.01321770 0.01751550
132.10940000 0.10993590 -0.04336340 0.01141350 -0.02449690 0.02862580 -0.03621650 0.05048070
59.58751000 0.25205640 -0.10373190 0.02756400 -0.05930450 0.07089200 -0.10721320 0.14163670
28.00399000 0.38327840 -0.16900020 0.04514620 -0.09830750 0.11494810 -0.13684650 0.23802270
13.50425000 0.30782600 -0.11286720 0.03039090 -0.07579650 0.11746310 -0.28150200 0.29538670
6.40188100 0.08651150 0.19638980 -0.06646510 0.18815810 -0.33659140 1.01539170 -2.38916100
2.98576900 0.00408220 0.48297950 -0.16153150 0.46903910 -0.64064250 0.25916240 2.97771040
1.33690200 0.00158570 0.39676170 -0.13642790 -0.03999370 0.74529540 -1.95908200 -1.23898700
0.54996100 -0.00023230 0.09411040 0.11657870 -0.81822090 0.70157210 1.69317510 -0.86403040
0.21998400 0.00019580 -0.00153060 0.54683600 -0.22067370 -1.15028400 -0.04944150 2.10218020
0.08799400 -0.00008780 0.00254790 0.41490790 0.53820720 -0.05687820 -1.23518600 -2.15106500
0.03519800 0.00002740 -0.00067970 0.07954380 0.36284880 0.84283010 1.00611850 1.08537290
1 2 2 10 5
305.01150000 0.00102500 -0.00138600 0.00152390 -0.00179460 0.00178500
91.40003000 0.00884670 -0.01201630 0.01363620 -0.01752960 0.02611880
34.95829000 0.04068310 -0.05596400 0.06257500 -0.07605900 0.08325370
14.83697000 0.12323990 -0.17605410 0.21698560 -0.30775460 0.52970350
6.68074800 0.24793300 -0.34913890 0.40159130 -0.40478260 -0.04624890
3.02902600 0.33086680 -0.27309330 -0.16958970 0.86315710 -1.22731000
1.33483900 0.31736350 0.21104720 -0.70399180 0.12409940 1.44555740
0.55860800 0.22301480 0.51804310 0.13084190 -0.93622630 -0.44625940
0.21174300 0.08092210 0.26108130 0.59401250 0.39627950 -0.72163950
0.08469700 0.00354320 0.02024490 0.18018630 0.51834500 0.92500470
1 3 3 6 3
16.57440000 0.04557150 -0.09412220 0.18733420
6.56950000 0.21536030 -0.43664550 0.65450530
2.60390000 0.46964770 -0.37405330 -0.44338020
1.03210000 0.40406900 0.42861550 -0.54524920
0.40910000 0.16303650 0.47241450 0.66776630
0.16210000 0.02361610 0.09871230 0.24004600
1 4 4 4 2
9.37400000 -0.09254470 0.42041750
3.68440000 -0.47648320 0.55152460
1.44820000 -0.50522730 -0.42970440
0.56920000 -0.19574530 -0.47388660
# BASIS="NASA Ames cc-pVTZ"
#C.W. Bauschlicher, Jr., Theor. Chem. Acc. 103, 141 (1999)
#C.W. Bauschlicher, Jr., Theor. Chim Acta 92, 183 (1995)
#A. Ricca and C. W. Bauschlicher, Jr. Theor. Chem. Acc. 106, 314 (2001)
#
# TITANIUM (21s,16p,9d,2f,1g) -> [7s,8p,6d,2f,1g]
TI NASA-Ames-cc-pVTZ
21
1 0 0 17 3
5309148.10000000 0.00000400 -0.00000100 0.00000000
794951.65000000 0.00003400 -0.00001000 0.00000400
180907.56000000 0.00018000 -0.00005300 0.00001800
51241.93300000 0.00075900 -0.00022400 0.00008100
16717.44900000 0.00275700 -0.00081800 0.00028900
6035.26590000 0.00892500 -0.00265900 0.00095100
2353.85710000 0.02606200 -0.00787900 0.00281200
976.14646000 0.06819000 -0.02122200 0.00760200
425.43563000 0.15434900 -0.05142200 0.01859200
193.04677000 0.28028200 -0.10670200 0.03908500
90.43936900 0.34840000 -0.17468600 0.06649800
43.02071300 0.22170500 -0.15604100 0.06204600
19.19055500 0.04001800 0.12932300 -0.05624900
9.42571600 -0.00213800 0.53846400 -0.31808900
4.60524300 0.00172200 0.43570800 -0.40582700
2.03783400 -0.00080200 0.06811700 0.17043200
0.98003200 0.00035600 -0.00243600 0.69759600
1 0 0 1 1
0.44562500 1.00000000
1 0 0 1 1
0.10641700 1.00000000
1 0 0 1 1
0.05257100 1.00000000
1 0 0 1 1
0.02435700 1.00000000
1 1 1 10 2
7999.80450000 0.00008800 -0.00002900
1894.45150000 0.00077700 -0.00026100
615.18748000 0.00440400 -0.00148200
234.92741000 0.01866400 -0.00635700
99.21375300 0.06207200 -0.02147700
44.91614000 0.15907700 -0.05713400
21.24971700 0.29697000 -0.11046600
10.33045800 0.36880100 -0.14814700
5.10498000 0.23482600 -0.05542600
2.44069000 0.04935600 0.24556200
1 1 1 1 1
1.15120500 1.00000000
1 1 1 1 1
0.52955600 1.00000000
1 1 1 1 1
0.22119000 1.00000000
1 1 1 1 1
0.08800000 1.00000000
1 1 1 1 1
0.03500000 1.00000000
1 1 1 1 1
0.01400000 1.00000000
1 2 2 4 1
89.56920100 0.00196600
26.58435600 0.01471900
9.77103200 0.05820800
3.96193300 0.15816800
1 2 2 1 1
1.68926900 1.00000000
1 2 2 1 1
0.71567100 1.00000000
1 2 2 1 1
0.29381100 1.00000000
1 2 2 1 1
0.11083100 1.00000000
1 2 2 1 1
0.04400000 1.00000000
1 3 3 1 1
1.27522000 1.00000000
1 3 3 1 1
0.29275000 1.00000000
1 4 4 1 1
0.63000000 1.00000000
# IRON (20s,15p,10d,2f,1g) -> [6s,8p,6d,2f,1g]
FE NASA-Ames-cc-pVTZ
19
1 0 0 18 4
4316265.30000000 0.00000900 -0.00000300 0.00000100 0.00000000
646342.42000000 0.00006700 -0.00002000 0.00000800 0.00000200
147089.73000000 0.00035400 -0.00010800 0.00004000 0.00000900
41661.52200000 0.00149400 -0.00045400 0.00016800 0.00003600
13590.76500000 0.00541100 -0.00165000 0.00061100 0.00013100
4905.75000000 0.01735300 -0.00534200 0.00198400 0.00042500
1912.74580000 0.04954000 -0.01561900 0.00580600 0.00124200
792.60434000 0.12303400 -0.04088800 0.01532800 0.00328400
344.80648000 0.24929100 -0.09290700 0.03521000 0.00755300
155.89989000 0.35856000 -0.16893700 0.06622500 0.01427200
72.23090800 0.27747900 -0.19099100 0.07845200 0.01699600
32.72506500 0.06720100 0.04396800 -0.01878600 -0.00403800
15.66762200 -0.00115500 0.51545300 -0.30518700 -0.06963000
7.50348300 0.00193100 0.50516300 -0.45933800 -0.11009600
3.31222300 -0.00089300 0.09237500 0.12705800 0.03847200
1.55847100 0.00038500 -0.00240300 0.72923500 0.22624000
0.68391400 -0.00015100 0.00224600 0.39926300 0.25066100
0.14675700 0.00005600 -0.00049400 0.01649000 -0.31982700
1 0 0 1 1
0.07058300 1.00000000
1 0 0 1 1
0.03144900 1.00000000
1 1 1 9 2
7721.48860000 0.00017600 -0.00006400
1829.12580000 0.00155100 -0.00056200
593.62795000 0.00863900 -0.00315600
226.20536000 0.03548200 -0.01310900
95.26145400 0.11080500 -0.04228300
42.85920300 0.25153600 -0.09985100
20.04971300 0.38166900 -0.16204600
9.62088500 0.30991000 -0.11496300
4.54137100 0.08786400 0.18174200
1 1 1 1 1
2.11350000 1.00000000
1 1 1 1 1
0.94720100 1.00000000
1 1 1 1 1
0.39124300 1.00000000
1 1 1 1 1
0.15648000 1.00000000
1 1 1 1 1
0.06259200 1.00000000
1 1 1 1 1
0.02503700 1.00000000
1 2 2 5 1
217.36883000 0.00094500
64.99975500 0.00806000
24.77313700 0.03650400
10.43614000 0.11103400
4.67965300 0.23254500
1 2 2 1 1
2.12562300 1.00000000
1 2 2 1 1
0.94524200 1.00000000
1 2 2 1 1
0.40268500 1.00000000
1 2 2 1 1
0.15665100 1.00000000
1 2 2 1 1
0.06266000 1.00000000
1 3 3 1 1
3.26595300 1.00000000
1 3 3 1 1
0.78678700 1.00000000
1 4 4 1 1
2.24800000 1.00000000
# Def2-SV(P)
# 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 Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe Cs Ba La Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn : F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005)
#
# HYDROGEN
H Ahlrichs-def2-SVP
3
1 0 0 3 1
13.0107010 0.19682158E-01
1.9622572 0.13796524
0.44453796 0.47831935
1 0 0 1 1
0.12194962 1.0000000
1 1 1 1 1
0.8000000 1.0000000
# HELIUM
He Ahlrichs-def2-SVP
3
1 0 0 3 1
38.354936737 0.23814288905E-01
5.7689081479 0.15490906777
1.2399407035 0.46998096633
1 0 0 1 1
0.29757815953 1.0000000000
1 1 1 1 1
1.0000000000 1.0000000000
# LITHIUM
Li Ahlrichs-def2-SVP
5
1 0 0 5 1
266.27785516 0.64920150325E-02
40.069783447 0.47747863215E-01
9.0559944389 0.20268796111
2.4503009051 0.48606574817
0.72209571855 0.43626977955
1 0 0 1 1
0.52810884721E-01 1.0000000000
1 0 0 1 1
0.20960948798E-01 1.0000000000
1 1 1 2 1
1.4500000000 0.25860000000
0.30000000000 1.0000000000
1 1 1 1 1
0.82000000000E-01 1.0000000000
# BERYLLIUM
Be Ahlrichs-def2-SVP
5
1 0 0 5 1
515.18616125 0.55615307983E-02
77.511037595 0.41190068062E-01
17.552481693 0.17913378108
4.8028940596 0.44736716455
1.4516214316 0.42009581920
1 0 0 1 1
0.13281633620 1.0000000000
1 0 0 1 1
0.45837372213E-01 1.0000000000
1 1 1 3 1
3.6316917145 -0.29033998305E-01
0.71695694366 -0.16877854032
0.19541932860 -0.51403419628
1 1 1 1 1
0.60515465890E-01 1.0000000000
# BORON
B Ahlrichs-def2-SVP
6
1 0 0 5 1
839.31830086 -0.55929201074E-02
126.26464843 -0.41565520771E-01
28.620600763 -0.18299816983
7.8793722710 -0.46540391866
2.4088857172 -0.44173884791
1 0 0 1 1
0.25105109036 1.0000000000
1 0 0 1 1
0.83648866069E-01 1.0000000000
1 1 1 3 1
6.0332223619 -0.35603672456E-01
1.2499157866 -0.19895775769
0.33871676350 -0.50850202618
1 1 1 1 1
0.96415632351E-01 1.0000000000
1 2 2 1 1
0.50000000000 1.0000000000
# CARBON
C Ahlrichs-def2-SVP
6
1 0 0 5 1
1238.4016938 0.54568832082E-02
186.29004992 0.40638409211E-01
42.251176346 0.18025593888
11.676557932 0.46315121755
3.5930506482 0.44087173314
1 0 0 1 1
0.40245147363 1.0000000000
1 0 0 1 1
0.13090182668 1.0000000000
1 1 1 3 1
9.4680970621 0.38387871728E-01
2.0103545142 0.21117025112
0.54771004707 0.51328172114
1 1 1 1 1
0.15268613795 1.0000000000
1 2 2 1 1
0.80000000000 1.0000000000
# NITROGEN
N Ahlrichs-def2-SVP
6
1 0 0 5 1
1712.8415853 -0.53934125305E-02
257.64812677 -0.40221581118E-01
58.458245853 -0.17931144990
16.198367905 -0.46376317823
5.0052600809 -0.44171422662
1 0 0 1 1
0.58731856571 1.0000000000
1 0 0 1 1
0.18764592253 1.0000000000
1 1 1 3 1
13.571470233 -0.40072398852E-01
2.9257372874 -0.21807045028
0.79927750754 -0.51294466049
1 1 1 1 1
0.21954348034 1.0000000000
1 2 2 1 1
1.0000000000 1.0000000000
# OXYGEN
O Ahlrichs-def2-SVP
6
1 0 0 5 1
2266.1767785 -0.53431809926E-02
340.87010191 -0.39890039230E-01
77.363135167 -0.17853911985
21.479644940 -0.46427684959
6.6589433124 -0.44309745172
1 0 0 1 1
0.80975975668 1.0000000000
1 0 0 1 1
0.25530772234 1.0000000000
1 1 1 3 1
17.721504317 0.43394573193E-01
3.8635505440 0.23094120765
1.0480920883 0.51375311064
1 1 1 1 1
0.27641544411 1.0000000000
1 2 2 1 1
1.2000000000 1.0000000000
# FLUORINE
F Ahlrichs-def2-SVP
6
1 0 0 5 1
2894.8325990 -0.53408255515E-02
435.41939120 -0.39904258866E-01
98.843328866 -0.17912768038
27.485198001 -0.46758090825
8.5405498171 -0.44653131020
1 0 0 1 1
1.0654578038 1.0000000000
1 0 0 1 1
0.33247346748 1.0000000000
1 1 1 3 1
22.696633924 -0.45212874436E-01
4.9872339257 -0.23754317067
1.3491613954 -0.51287353587
1 1 1 1 1
0.34829881977 1.0000000000
1 2 2 1 1
1.4000000000 1.0000000000
# NEON
Ne Ahlrichs-def2-SVP
6
1 0 0 5 1
3598.9736625 -0.53259297003E-02
541.32073112 -0.39817417969E-01
122.90450062 -0.17914358188
34.216617022 -0.46893582977
10.650584124 -0.44782537577
1 0 0 1 1
1.3545953960 1.0000000000
1 0 0 1 1
0.41919362639 1.0000000000
1 1 1 3 1
28.424053785 -0.46031944795E-01
6.2822510953 -0.23993183041
1.6978715079 -0.50871724964
1 1 1 1 1
0.43300700172 1.0000000000
1 2 2 1 1
1.8880000000 1.0000000000
# SODIUM
Na Ahlrichs-def2-SVP
7
1 0 0 5 1
4098.2003908 -0.58535911879E-02
616.49374031 -0.43647161872E-01
139.96644001 -0.19431465884
39.073441051 -0.48685065731
11.929847205 -0.41881705137
1 0 0 3 1
20.659966030 0.85949689854E-01
1.9838860978 -0.56359144041
0.64836323942 -0.51954009048
1 0 0 1 1
0.52443967404E-01 1.0000000000
1 0 0 1 1
0.28048160742E-01 1.0000000000
1 1 1 5 1
75.401862017 0.15435362532E-01
17.274818978 0.99738293184E-01
5.1842347425 0.31209593966
1.6601211973 0.49295674807
0.51232528958 0.32420398318
1 1 1 1 1
0.52000000000E-01 1.0000000000
1 2 2 1 1
0.13100000000 1.0000000000
# MAGNESIUM
Mg Ahlrichs-def2-SVP
8
1 0 0 5 1
4953.8339196 -0.57778967498E-02
745.18044154 -0.43124761082E-01
169.21604972 -0.19268216987
47.300672019 -0.48641439116
14.461336973 -0.42550894077
1 0 0 3 1
24.768174789 0.87956969984E-01
2.4940945349 -0.55165058128
0.87807584533 -0.53443294833
1 0 0 1 1
0.87212782497E-01 1.0000000000
1 0 0 1 1
0.33599293780E-01 1.0000000000
1 1 1 5 1
98.053010494 -0.14480564601E-01
22.586932277 -0.95495750787E-01
6.8391509842 -0.30787672651
2.2332843818 -0.49936292886
0.71606599387 -0.31503476213
1 1 1 1 1
0.18914796195 1.0000000000
1 1 1 1 1
0.53768755187E-01 1.0000000000
1 2 2 1 1
0.10100000000 1.0000000000
# ALUMINUM
Al Ahlrichs-def2-SVP
8
1 0 0 5 1
5887.5727030 0.13483347987E-02
885.61225996 0.10071576809E-01
201.13604899 0.45132454056E-01
56.284974674 0.11461268043
17.229551243 0.10159608943
1 0 0 3 1
29.340249922 0.69347454208E-01
3.0439630420 -0.42528117679
1.1285539518 -0.41449832210
1 0 0 1 1
0.14234175160 1.0000000000
1 0 0 1 1
0.54400192313E-01 1.0000000000
1 1 1 5 1
145.11918809 0.63963373134E-02
33.717894833 0.44189359965E-01
10.369863083 0.15581575993
3.5135616036 0.28635286951
1.1980050273 0.22921423248
1 1 1 1 1
0.26583005913 1.0000000000
1 1 1 1 1
0.71003361994E-01 1.0000000000
1 2 2 1 1
0.30000000000 1.0000000000
# SILICON
Si Ahlrichs-def2-SVP
8
1 0 0 5 1
6903.7118686 0.13373962995E-02
1038.4346419 0.99966546241E-02
235.87581480 0.44910165101E-01
66.069385169 0.11463638540
20.247945761 0.10280063858
1 0 0 3 1
34.353481730 0.70837285010E-01
3.6370788192 -0.43028836252
1.4002048599 -0.41382774969
1 0 0 1 1
0.20484414805 1.0000000000
1 0 0 1 1
0.77994095468E-01 1.0000000000
1 1 1 5 1
179.83907373 0.61916656462E-02
41.907258846 0.43399431982E-01
12.955294367 0.15632019351
4.4383267393 0.29419996982
1.5462247904 0.23536823814
1 1 1 1 1
0.35607612302 1.0000000000
1 1 1 1 1
0.10008513762 1.0000000000
1 2 2 1 1
0.35000000000 1.0000000000
# PHOSPHORUS
P Ahlrichs-def2-SVP
8
1 0 0 5 1
8002.4795106 0.57503489302E-02
1203.6813590 0.43007628959E-01
273.44227031 0.19363986252
76.655541517 0.49651693399
23.516927435 0.44983262479
1 0 0 3 1
39.791683439 0.95188129789E-01
4.2770343323 -0.57649840368
1.6940256888 -0.54239583865
1 0 0 1 1
0.27567674644 1.0000000000
1 0 0 1 1
0.10495590099 1.0000000000
1 1 1 5 1
219.50755823 0.92100565257E-02
51.274155030 0.65409765745E-01
15.921595892 0.24033730279
5.5069913481 0.46318321788
1.9537719426 0.37392563382
1 1 1 1 1
0.47803397932 1.0000000000
1 1 1 1 1
0.13657952621 1.0000000000
1 2 2 1 1
0.45000000000 1.0000000000
# SULFUR
S Ahlrichs-def2-SVP
8
1 0 0 5 1
9184.9303010 -0.22294387756E-02
1381.5105503 -0.16683029937E-01
313.87147580 -0.75262436116E-01
88.053870623 -0.19376827038
27.039914905 -0.17718020803
1 0 0 3 1
45.648731303 -0.10736062573
4.9664522326 0.65066293018
2.0116242047 0.59712155354
1 0 0 1 1
0.35661077013 1.0000000000
1 0 0 1 1
0.13507221477 1.0000000000
1 1 1 5 1
261.98233439 -0.92729929822E-02
61.306894736 -0.66547669241E-01
19.103729887 -0.24828595903
6.6567720378 -0.48703847402
2.3959635161 -0.39337850312
1 1 1 1 1
0.61776161679 1.0000000000
1 1 1 1 1
0.16993376871 1.0000000000
1 2 2 1 1
0.55000000000 1.0000000000
# CHLORINE
Cl Ahlrichs-def2-SVP
8
1 0 0 5 1
10449.827566 0.19708362484E-02
1571.7365221 0.14754727977E-01
357.12065523 0.66679112875E-01
100.25185935 0.17228924084
30.812727554 0.15883786100
1 0 0 3 1
51.923789434 -0.10009298909
5.7045760975 0.60841752753
2.3508376809 0.54352153355
1 0 0 1 1
0.44605124672 1.0000000000
1 0 0 1 1
0.16848856190 1.0000000000
1 1 1 5 1
307.66790569 -0.87801484118E-02
72.102015515 -0.63563355471E-01
22.532680262 -0.24016428276
7.8991765444 -0.47798866557
2.8767268321 -0.38515850005
1 1 1 1 1
0.77459363955 1.0000000000
1 1 1 1 1
0.21037699698 1.0000000000
1 2 2 1 1
0.65000000000 1.0000000000
# ARGON
Ar Ahlrichs-def2-SVP
8
1 0 0 5 1
11797.119765 0.20214479973E-02
1774.3522753 0.15139852688E-01
403.18875733 0.68525400873E-01
113.24933999 0.17762929207
34.835298193 0.16496495001
1 0 0 3 1
58.614775042 -0.10343394000
6.4922045078 0.63133365899
2.7117014403 0.54887572301
1 0 0 1 1
0.54412974538 1.0000000000
1 0 0 1 1
0.20517411136 1.0000000000
1 1 1 5 1
356.28707256 -0.87321783271E-02
83.593132866 -0.63680317444E-01
26.186704029 -0.24311906886
9.2257275925 -0.48956069653
3.3922754954 -0.39229190040
1 1 1 1 1
0.94740534010 1.0000000000
1 1 1 1 1
0.25659135062 1.0000000000
1 2 2 1 1
0.69600000000 1.0000000000
# POTASSIUM
K Ahlrichs-def2-SVP
10
1 0 0 6 1
31478.746764 0.39838653994E-02
4726.8876066 0.30501759762E-01
1075.4345353 0.15073752622
303.39811023 0.51912939801
98.327112831 1.0366957005
33.636222177 0.76398963199
1 0 0 3 1
65.639209962 -0.28242617106
7.3162592218 1.6914935860
2.8902580135 1.2965331953
1 0 0 3 1
4.5459748965 -0.76343555273E-02
0.70404124062 0.25635718960E-01
0.28266888959 0.16606859208E-01
1 0 0 1 1
0.29058164020E-01 1.0000000000
1 0 0 1 1
0.12111638157E-01 1.0000000000
1 1 1 5 1
361.22492154 0.20906479823E-01
84.670222166 0.15043641740
26.469088236 0.55440061077
9.2658077615 1.0409009991
3.3423388293 0.67825341194
1 1 1 3 1
1.5100876104 0.75248191146
0.56568375163 1.3708585031
0.20817008495 0.66047633079
1 1 1 1 1
0.41737000000E-01 1.0000000000
1 2 2 1 1
0.35300000000 1.0000000000
1 2 2 1 1
0.98000000000E-01 1.0000000000
# CALCIUM
Ca Ahlrichs-def2-SVP
10
1 0 0 6 1
35138.713929 0.39482520740E-02
5276.4111348 0.30234243552E-01
1200.4692589 0.14952019681
338.71810542 0.51597345713
109.85385922 1.0339510296
37.608880299 0.76937933526
1 0 0 3 1
73.107977555 -0.28268525011
8.2407705688 1.6796092142
3.2959812993 1.2803766016
1 0 0 3 1
5.2341800914 -0.76868604561E-02
0.84187220515 0.25382375978E-01
0.36510294029 0.16512171511E-01
1 0 0 1 1
0.51222402884E-01 1.0000000000
1 0 0 1 1
0.19825111408E-01 1.0000000000
1 1 1 5 1
413.11313893 0.20327135354E-01
96.935786224 0.14730276362
30.372154659 0.54887167322
10.684776830 1.0440659818
3.8821258350 0.68653490684
1 1 1 3 1
1.7993016295 0.75410246871
0.69189056530 1.3409296599
0.26364024096 0.56391989435
1 1 1 1 1
0.74979000000E-01 1.0000000000
1 2 2 3 1
5.4979093879 0.73770011433E-01
1.3177128032 0.26052853169
0.32188682649 0.45233836380
1 2 2 1 1
0.70528614919E-01 1.0000000000
# SCANDIUM
Sc Ahlrichs-def2-SVP
10
1 0 0 6 1
38956.081804 0.39293205858E-02
5849.5733637 0.30093221229E-01
1330.8813154 0.14890370950
375.55534165 0.51464282906
121.87261370 1.0337708070
41.760243729 0.77436851627
1 0 0 3 1
81.060633953 -0.28318552316
9.2059823972 1.6770806984
3.7063215732 1.2594733678
1 0 0 3 1
5.9888909988 -0.77821367493E-02
0.97363432378 0.25499692745E-01
0.42041019223 0.16191560820E-01
1 0 0 1 1
0.59440551913E-01 1.0000000000
1 0 0 1 1
0.22897806303E-01 1.0000000000
1 1 1 5 1
466.31481262 0.19984300385E-01
109.51217097 0.14561043072
34.375921827 0.54687466223
12.142096955 1.0479006012
4.4336767669 0.68894890327
1 1 1 3 1
2.0971291866 0.75619214724
0.80977606956 1.3178212235
0.30834046588 0.54312268173
1 1 1 1 1
0.89748000000E-01 1.0000000000
1 2 2 4 1
19.240334928 0.27039082144E-01
5.1178995899 0.13803684743
1.6554278827 0.34869086403
0.54016355610 0.48594185717
1 2 2 1 1
0.16211214518 0.34374449689
# TITANIUM
Ti Ahlrichs-def2-SVP
10
1 0 0 6 1
42961.512185 0.39127635355E-02
6450.9759169 0.29969820489E-01
1467.7210915 0.14836352707
414.20997355 0.51347285324
134.48715840 1.0335365483
46.122209796 0.77854233930
1 0 0 3 1
89.447762543 -0.28385401259
10.223346060 1.6772785333
4.1353774271 1.2411928456
1 0 0 3 1
6.7896181452 -0.78399994518E-02
1.1106730691 0.25495493019E-01
0.47565975578 0.16061172892E-01
1 0 0 1 1
0.65986956934E-01 1.0000000000
1 0 0 1 1
0.25210342250E-01 1.0000000000
1 1 1 5 1
522.03684782 0.19754179642E-01
122.68649489 0.14460677619
38.572903611 0.54669004165
13.672169319 1.0531647540
5.0118529359 0.69111213363
1 1 1 3 1
2.4131928282 0.75803437136
0.93252270050 1.3036241399
0.35429058390 0.53638653300
1 1 1 1 1
0.10156100000 1.0000000000
1 2 2 4 1
23.465125957 0.26536380115E-01
6.3332593832 0.13796453963
2.0766489946 0.35312644228
0.69027361954 0.48647124166
1 2 2 1 1
0.21088738554 0.33026314258
# VANADIUM
V Ahlrichs-def2-SVP
10
1 0 0 6 1
47160.376060 0.14498688908E-02
7081.4110871 0.11106435251E-01
1611.1621223 0.55005423585E-01
454.72940551 0.19060252591
147.71321208 0.38435022957
50.699538950 0.29095546792
1 0 0 3 1
98.262492669 -0.10942337856
11.294293099 0.64539490399
4.5853360105 0.47117880777
1 0 0 3 1
7.6359689588 -0.22454949054
1.2539836689 0.72594852764
0.53271935387 0.45560582748
1 0 0 1 1
0.72246239566E-01 1.0000000000
1 0 0 1 1
0.27358087448E-01 1.0000000000
1 1 1 5 1
580.55044988 0.97315110917E-02
136.52341127 0.71531241137E-01
42.983958820 0.27197688414
15.282798763 0.52618988893
5.6202495154 0.34452533498
1 1 1 3 1
2.7485386415 0.34040396496
1.0618550073 0.57983996120
0.40235518645 0.23911643083
1 1 1 1 1
0.11124800000 1.0000000000
1 2 2 4 1
27.358434017 0.26641927050E-01
7.4540604253 0.13995311726
2.4633917847 0.35751066639
0.82480925277 0.48488354148
1 2 2 1 1
0.25257904742 0.32332844995
# CHROMIUM
Cr Ahlrichs-def2-SVP
10
1 0 0 6 1
51528.086349 0.14405823106E-02
7737.2103487 0.11036202287E-01
1760.3748470 0.54676651806E-01
496.87706544 0.18965038103
161.46520598 0.38295412850
55.466352268 0.29090050668
1 0 0 3 1
107.54732999 -0.10932281100
12.408671897 0.64472599471
5.0423628826 0.46262712560
1 0 0 3 1
8.5461640165 -0.22711013286
1.3900441221 0.73301527591
0.56066602876 0.44225565433
1 0 0 1 1
0.71483705972E-01 1.0000000000
1 0 0 1 1
0.28250687604E-01 1.0000000000
1 1 1 5 1
640.48536096 0.96126715203E-02
150.69711194 0.70889834655E-01
47.503755296 0.27065258990
16.934120165 0.52437343414
6.2409680590 0.34107994714
1 1 1 3 1
3.0885463206 0.33973986903
1.1791047769 0.57272062927
0.43369774432 0.24582728206
1 1 1 1 1
0.12067500000 1.0000000000
1 2 2 4 1
27.559479426 0.30612488044E-01
7.4687020327 0.15593270944
2.4345903574 0.36984421276
0.78244754808 0.47071118077
1 2 2 1 1
0.21995774311 0.33941649889
# MANGANESE
Mn Ahlrichs-def2-SVP
10
1 0 0 6 1
56137.009037 0.14321304702E-02
8429.2063943 0.10972509162E-01
1917.8277233 0.54382468712E-01
541.36230198 0.18884335129
176.00069142 0.38198025054
60.500477010 0.29156772596
1 0 0 3 1
117.17282882 -0.10933661328
13.596973368 0.64305039431
5.5483996341 0.45848970584
1 0 0 3 1
9.4662853530 -0.22538977259
1.5595006070 0.72307758657
0.65230205868 0.45300721536
1 0 0 1 1
0.84003734475E-01 1.0000000000
1 0 0 1 1
0.31256098581E-01 1.0000000000
1 1 1 5 1
706.00497535 0.95055518167E-02
166.19728820 0.70356271142E-01
52.452061906 0.27005556982
18.746932862 0.52574344602
6.9282991622 0.34254033223
1 1 1 3 1
3.4772204938 0.33994073736
1.3406906449 0.57203836254
0.50498803038 0.23847605831
1 1 1 1 1
0.12765000000 1.0000000000
1 2 2 4 1
35.423264935 0.26985304111E-01
9.7814221451 0.14383458648
3.2673488767 0.36418958377
1.1026472189 0.48152670661
1 2 2 1 1
0.33743205934 0.31458754360
# IRON
Fe Ahlrichs-def2-SVP
10
1 0 0 6 1
60923.640643 0.14302254466E-02
9147.8893982 0.10958790038E-01
2081.3505927 0.54332554248E-01
587.55977067 0.18884995009
191.09043990 0.38253069946
65.732730112 0.29308335984
1 0 0 3 1
127.25891928 -0.10964564925
14.830913010 0.64387631332
6.0653307408 0.45472347323
1 0 0 3 1
10.449943710 -0.22539639952
1.7245228003 0.72164398156
0.71772177325 0.44985492922
1 0 0 1 1
0.91449828308E-01 1.0000000000
1 0 0 1 1
0.33706691021E-01 1.0000000000
1 1 1 5 1
773.43750995 0.94325735144E-02
182.15149714 0.70029620575E-01
57.547272758 0.26993651996
20.614988935 0.52700011047
7.6348557890 0.34284148028
1 1 1 3 1
3.8719327990 0.33974402988
1.4924724132 0.56842594005
0.56061284958 0.23649365839
1 1 1 1 1
0.13491500000 1.0000000000
1 2 2 4 1
38.968133419 0.27879664382E-01
10.800067078 0.14858319982
3.6136457999 0.36905479496
1.2129967888 0.47745100883
1 2 2 1 1
0.36524393170 0.31418142304
# COBALT
Co Ahlrichs-def2-SVP
10
1 0 0 6 1
65902.208257 0.14284614936E-02
9895.3896027 0.10946072783E-01
2251.4305789 0.54285953890E-01
635.61097084 0.18885179079
206.78820681 0.38301634994
71.179242971 0.29443551266
1 0 0 3 1
137.77268040 -0.10990221736
16.118079243 0.64455537395
6.6030327710 0.45116787924
1 0 0 3 1
11.479915788 -0.22593846910
1.8956426324 0.72231409008
0.78466232067 0.44903812296
1 0 0 1 1
0.98425774432E-01 1.0000000000
1 0 0 1 1
0.35945741932E-01 1.0000000000
1 1 1 5 1
843.64358575 0.93866097254E-02
198.76386994 0.69880208716E-01
62.854963098 0.27037070345
22.562842280 0.52904786880
8.3713209127 0.34357029579
1 1 1 3 1
4.2858719800 0.34027999036
1.6508041817 0.56693392384
0.61834231096 0.23617979783
1 1 1 1 1
0.14130800000 1.0000000000
1 2 2 4 1
42.927867612 0.28487788365E-01
11.942533053 0.15206951283
4.0046495664 0.37310913999
1.3413193804 0.47549837676
1 2 2 1 1
0.40015009743 0.31346831424
# NICKEL
Ni Ahlrichs-def2-SVP
10
1 0 0 6 1
71074.803211 0.14260386729E-02
10672.020941 0.10928236994E-01
2428.1389007 0.54212626938E-01
685.53595148 0.18874768902
223.10072863 0.38324616985
76.842014042 0.29550637144
1 0 0 3 1
148.71122016 -0.11014443059
17.459154987 0.64521426988
7.1625280665 0.44797838103
1 0 0 3 1
12.556137125 -0.22645403224
2.0735740488 0.72320959286
0.85382640602 0.44868026476
1 0 0 1 1
0.10536766271 1.0000000000
1 0 0 1 1
0.38134087688E-01 1.0000000000
1 1 1 5 1
916.73608662 0.93439635610E-02
216.06139913 0.69737374902E-01
68.383914817 0.27073495012
24.593843952 0.53078301549
9.1392960204 0.34410229438
1 1 1 3 1
4.7193371746 0.34076082016
1.8161849234 0.56580169611
0.67840750720 0.23616717361
1 1 1 1 1
0.14658800000 1.0000000000
1 2 2 4 1
47.093832108 0.28982316948E-01
13.146463975 0.15494995950
4.4170548925 0.37633115111
1.4771565078 0.47365096014
1 2 2 1 1
0.43735921792 0.31247837833
# COPPER
Cu Ahlrichs-def2-SVP
10
1 0 0 6 1
76381.348056 0.14336079896E-02
11468.777499 0.10986749865E-01
2609.4246495 0.54513652465E-01
736.75033098 0.18990128258
239.82419958 0.38581959211
82.656829252 0.29790607498
1 0 0 3 1
160.13544196 -0.11146778567
18.834177695 0.65349301031
7.7176595741 0.44770534421
1 0 0 3 1
13.710846717 -0.22870911122
2.2349895670 0.73464423031
0.87818360069 0.43273070874
1 0 0 1 1
0.87187458064E-01 1.0000000000
1 0 0 1 1
0.32969114665E-01 1.0000000000
1 1 1 5 1
991.24075782 0.93878498798E-02
233.69376116 0.70208282458E-01
74.020930927 0.27323522220
26.664967447 0.53580792728
9.9192087478 0.34575794906
1 1 1 3 1
5.1519553926 0.34229108083
1.9638205828 0.56456592484
0.71560097037 0.24078584318
1 1 1 1 1
0.15506500000 1.0000000000
1 2 2 4 1
47.335049590 0.32375547758E-01
13.161666077 0.16810218684
4.3693777244 0.38477707982
1.4132925109 0.46147880178
1 2 2 1 1
0.38878001452 0.32388873258
# ZINC
Zn Ahlrichs-def2-SVP
10
1 0 0 6 1
82000.711629 0.14210764000E-02
12312.471777 0.10891499487E-01
2801.3944193 0.54057188059E-01
790.99424302 0.18847463904
257.56551079 0.38346549346
88.814933400 0.29723794197
1 0 0 3 1
171.86353716 -0.11051849523
20.302534785 0.64607716984
8.3464123068 0.44220117322
1 0 0 3 1
14.847536940 -0.22705309278
2.4495029507 0.72433217935
0.99845821824 0.44836495592
1 0 0 1 1
0.11891307937 1.0000000000
1 0 0 1 1
0.42297428760E-01 1.0000000000
1 1 1 5 1
1071.5185372 0.92767797235E-02
252.69712152 0.69541149434E-01
80.100829126 0.27156772564
28.903393172 0.53401355573
10.768899879 0.34501323446
1 1 1 3 1
5.6446212530 0.34129600164
2.1678291347 0.56390521973
0.80540898341 0.23676109735
1 1 1 1 1
0.16245500000 1.0000000000
1 2 2 4 1
56.088939191 0.29588869140E-01
15.751908917 0.15872571404
5.3115812367 0.37976229159
1.7737904917 0.46898959172
1 2 2 1 1
0.51975583665 0.30907149078
# GALLIUM
Ga Ahlrichs-def2-SVP
12
1 0 0 6 1
87842.126296 0.14271588798E-02
13189.496402 0.10938894097E-01
3000.9482141 0.54308200127E-01
847.38425966 0.18951055983
276.00980642 0.38615185918
95.216672071 0.30051082719
1 0 0 3 1
184.00703968 -0.11124461963
21.827051433 0.64831322918
9.0026963761 0.44358383594
1 0 0 3 1
16.033176938 -0.23014299555
2.6707724878 0.72946861516
1.1252834170 0.46214976951
1 0 0 1 1
0.15967608829 1.0000000000
1 0 0 1 1
0.57643044753E-01 1.0000000000
1 1 1 5 1
1167.2665844 0.90974021307E-02
275.38062789 0.68456273343E-01
87.375073070 0.26922293888
31.597254670 0.53507897882
11.824122798 0.35279062760
1 1 1 3 1
6.2881845133 0.33938244530
2.5199853240 0.56871947608
1.0169726306 0.27717694939
1 1 1 1 1
0.24748373604 1.0000000000
1 1 1 1 1
0.66685294163E-01 1.0000000000
1 2 2 4 1
65.354237674 0.27370146382E-01
18.504656747 0.15099463976
6.3179620632 0.37485328545
2.1641389426 0.47510606851
1 2 2 1 1
0.66693092754 0.29843287401
1 2 2 1 1
0.20700000000 1.0000000000
# GERMANIUM
Ge Ahlrichs-def2-SVP
12
1 0 0 6 1
93889.836642 0.14233976060E-02
14097.497528 0.10910795654E-01
3207.5477309 0.54183705943E-01
905.76727269 0.18922820349
295.11014693 0.38612847001
101.84713141 0.30164050736
1 0 0 3 1
196.56719662 -0.11118770940
23.405292522 0.64616007369
9.6839116702 0.44188904568
1 0 0 3 1
17.269736544 -0.23027421375
2.8964622160 0.73017169398
1.2553621412 0.46197222255
1 0 0 1 1
0.20213081492 1.0000000000
1 0 0 1 1
0.73867910982E-01 1.0000000000
1 1 1 5 1
1259.2085995 0.90115464252E-02
297.15626382 0.67986841689E-01
94.353387522 0.26853856488
34.176329677 0.53659649219
12.816139615 0.35633514961
1 1 1 3 1
6.8471029784 0.33900693119
2.7717363939 0.56809365264
1.1458418175 0.27246539884
1 1 1 1 1
0.30679631536 1.0000000000
1 1 1 1 1
0.89283644115E-01 1.0000000000
1 2 2 4 1
74.782168177 0.25755860205E-01
21.310849759 0.14536816132
7.3464792363 0.37134209859
2.5656271395 0.48002998436
1 2 2 1 1
0.81981773070 0.28978790744
1 2 2 1 1
0.24600000000 1.0000000000
# ARSENIC
As Ahlrichs-def2-SVP
12
1 0 0 6 1
100146.52554 0.14258349617E-02
15036.861711 0.10930176963E-01
3421.2902833 0.54294174610E-01
966.16965717 0.18976078153
314.87394026 0.38775195453
108.70823790 0.30402812040
1 0 0 3 1
209.54238950 -0.11162094204
25.038221139 0.64697607762
10.390964343 0.44223608673
1 0 0 3 1
18.555090093 -0.22994190569
3.1281217449 0.73319107613
1.3884885073 0.45533653943
1 0 0 1 1
0.24714362141 1.0000000000
1 0 0 1 1
0.91429428670E-01 1.0000000000
1 1 1 5 1
1355.6443507 0.89182507898E-02
319.99929270 0.67454750717E-01
101.67734092 0.26759772110
36.886323845 0.53776844520
13.861115909 0.35992570244
1 1 1 3 1
7.4260666912 0.34036849637
3.0316247187 0.57030149334
1.2783078340 0.26606170238
1 1 1 1 1
0.37568503356 1.0000000000
1 1 1 1 1
0.11394805454 1.0000000000
1 2 2 4 1
84.445514539 0.24518402724E-01
24.190416102 0.14107454677
8.4045015119 0.36875228915
2.9808970748 0.48409561362
1 2 2 1 1
0.97909243359 0.28250268781
1 2 2 1 1
0.29300000000 1.0000000000
# SELENIUM
Se Ahlrichs-def2-SVP
12
1 0 0 6 1
106612.20027 0.14274889113E-02
16007.604701 0.10943525114E-01
3642.1699707 0.54374171596E-01
1028.5912993 0.19018092947
335.30298888 0.38913021696
115.80129154 0.30620207088
1 0 0 3 1
222.93325020 -0.11198808009
26.726257934 0.64752124207
11.124501923 0.44241976651
1 0 0 3 1
19.888520061 -0.22857227762
3.3668473803 0.73591359951
1.5249277839 0.44330199577
1 0 0 1 1
0.29630037912 1.0000000000
1 0 0 1 1
0.11009288974 1.0000000000
1 1 1 5 1
1455.9068120 0.88203597043E-02
343.75101831 0.66875851967E-01
109.29554964 0.26640578080
39.707711022 0.53834928422
14.950185232 0.36303281993
1 1 1 3 1
8.0208962094 0.34153807025
3.2934649756 0.57257906583
1.4058602438 0.25549813222
1 1 1 1 1
0.45076123226 1.0000000000
1 1 1 1 1
0.13353413325 1.0000000000
1 2 2 4 1
94.494024044 0.23490101098E-01
27.188185260 0.13747735767
9.5091567352 0.36649929124
3.4170516853 0.48750989884
1 2 2 1 1
1.1479590083 0.27657943383
1 2 2 1 1
0.33800000000 1.0000000000
# BROMINE
Br Ahlrichs-def2-SVP
12
1 0 0 6 1
113286.38776 0.14283037779E-02
17009.626303 0.10950417496E-01
3870.1842567 0.54421006604E-01
1093.0357227 0.19047907695
356.39721797 0.39024642737
123.12539643 0.30814432514
1 0 0 3 1
236.74084007 -0.11228065671
28.468661070 0.64775962312
11.883443722 0.44235575986
1 0 0 3 1
21.269633312 -0.22642576323
3.6129226841 0.73823712008
1.6626648969 0.42683868694
1 0 0 1 1
0.34823793232 1.0000000000
1 0 0 1 1
0.13019031394 1.0000000000
1 1 1 5 1
1560.2801881 0.87166669072E-02
368.47859205 0.66243637420E-01
117.22978849 0.26495610385
42.648909248 0.53839160587
16.087225096 0.36579387888
1 1 1 3 1
8.6352810058 0.34248787366
3.5613665502 0.57500678213
1.5292626609 0.24330394172
1 1 1 1 1
0.53064294848 1.0000000000
1 1 1 1 1
0.15702758965 1.0000000000
1 2 2 4 1
104.85518642 0.22650147581E-01
30.281143688 0.13455483230
10.651394267 0.36474454537
3.8699456233 0.49044587056
1 2 2 1 1
1.3240876762 0.27137289040
1 2 2 1 1
0.38900000000 1.0000000000
# KRYPTON
Kr Ahlrichs-def2-SVP
12
1 0 0 6 1
120165.64875 0.14294234496E-02
18042.500169 0.10959597020E-01
4105.1800388 0.54479647470E-01
1159.4447248 0.19081239122
378.13810346 0.39140445949
130.67610045 0.31007346689
1 0 0 3 1
250.96373353 -0.11258604011
30.265930380 0.64816322524
12.668110757 0.44240238994
1 0 0 3 1
22.697940101 -0.22391964908
3.8673017398 0.74060953026
1.8013706671 0.40803658445
1 0 0 1 1
0.40308639136 1.0000000000
1 0 0 1 1
0.15170527749 1.0000000000
1 1 1 5 1
1668.5736623 0.86215009803E-02
394.13862798 0.65665506884E-01
125.46644854 0.26366576697
45.704992729 0.53867658574
17.270133229 0.36865167502
1 1 1 3 1
9.2699487770 0.34346189015
3.8364617719 0.57784776196
1.6467163312 0.23075615197
1 1 1 1 1
0.61479686489 1.0000000000
1 1 1 1 1
0.18319467414 1.0000000000
1 2 2 4 1
115.55868603 0.21945485333E-01
33.477985864 0.13211212879
11.834450207 0.36333306964
4.3408254894 0.49300484446
1 2 2 1 1
1.5079273157 0.26676858913
1 2 2 1 1
0.44300000000 1.0000000000
# RUBIDIUM
Rb Ahlrichs-def2-SVP
10
1 0 0 3 1
4.6687885071 0.29008526793
2.9442428420 -0.67740090428
0.58171262989 0.45712389487
1 0 0 1 1
0.45147933555 1.0000000000
1 0 0 1 1
0.21604923532 1.0000000000
1 0 0 1 1
0.32088816526E-01 1.0000000000
1 0 0 1 1
0.13833878175E-01 1.0000000000
1 1 1 4 1
5.5234179480 0.51234729472E-01
3.4120149646 -0.17337025646
0.76899021792 0.43339683188
0.33088071786 0.55354332721
1 1 1 1 1
0.13423268441 1.0000000000
1 1 1 1 1
0.20642679613E-01 1.0000000000
1 2 2 1 1
0.22600000000 1.0000000000
1 2 2 1 1
0.27432280711E-01 1.0000000000
# Def2-TZVP
# 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 Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe Cs Ba La Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn : F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005)
#
# HYDROGEN
H Ahlrichs-def2-TZVP
4
1 0 0 3 1
34.061341000 0.60251978000E-02
5.1235746000 0.45021094000E-01
1.1646626000 0.20189726000
1 0 0 1 1
0.32723041000 1.0000000000
1 0 0 1 1
0.10307241000 1.0000000000
1 1 1 1 1
0.80000000000 1.0000000000
# HELIUM
He Ahlrichs-def2-TZVP
4
1 0 0 3 1
98.078321616 0.75803064967E-02
14.764404247 0.54848620937E-01
3.3185831473 0.22074382186
1 0 0 1 1
0.87413869551 1.0000000000
1 0 0 1 1
0.24459897208 1.0000000000
1 1 1 1 1
1.0000000000 1.0000000000
# LITHIUM
Li Ahlrichs-def2-TZVP
8
1 0 0 6 1
6269.2628010 0.20540968826E-03
940.31612431 0.15916554089E-02
214.22107528 0.82869829707E-02
60.759840184 0.33856374249E-01
19.915152032 0.11103225876
7.3171509797 0.27449383329
1 0 0 2 1
2.9724674216 0.23792456411
1.2639852314 0.30765411924
1 0 0 1 1
0.51427489953 1.0000000000
1 0 0 1 1
0.77030885901E-01 1.0000000000
1 0 0 1 1
0.28938896433E-01 1.0000000000
1 1 1 1 1
0.40000000000 1.0000000000
1 1 1 1 1
0.60000000000E-01 1.0000000000
1 1 1 1 1
3.3270000000 1.0000000000
# BERYLLIUM
Be Ahlrichs-def2-TZVP
9
1 0 0 6 1
4700.2365626 0.23584389316E-03
704.82845622 0.18243791019E-02
160.43110478 0.93966148224E-02
45.425347336 0.36908924159E-01
14.798334125 0.10897561281
5.3512452537 0.21694284551
1 0 0 2 1
2.1542044819 0.44695408857
0.93363744400 0.20866985771
1 0 0 1 1
0.18791432989 1.0000000000
1 0 0 1 1
0.74648267947E-01 1.0000000000
1 0 0 1 1
0.32650484598E-01 1.0000000000
1 1 1 1 1
3.6316917145 -0.29033998305E-01
1 1 1 2 1
0.71695694366 -0.16877854032
0.19541932860 -0.51403419628
1 1 1 1 1
0.60515465890E-01 1.0000000000
1 2 2 1 1
0.18000000000 1.0000000000
# BORON
B Ahlrichs-def2-TZVP
11
1 0 0 6 1
8564.8660687 0.22837198155E-03
1284.1516263 0.17682576447E-02
292.27871604 0.91407080516E-02
82.775469176 0.36342638989E-01
27.017939269 0.11063458441
9.8149619660 0.23367344321
1 0 0 2 1
3.9318559059 0.41818777978
1.6595599712 0.22325473798
1 0 0 1 1
0.35762965239 1.0000000000
1 0 0 1 1
0.14246277496 1.0000000000
1 0 0 1 1
0.60560594768E-01 1.0000000000
1 1 1 4 1
22.453875803 0.50265575179E-02
5.1045058330 0.32801738965E-01
1.4986081344 0.13151230768
0.50927831315 0.33197167769
1 1 1 1 1
0.18147077798 0.47314319570
1 1 1 1 1
0.64621893904E-01 0.25802783943
1 2 2 1 1
0.66100000000 1.0000000000
1 2 2 1 1
0.19900000000 1.0000000000
1 3 3 1 1
0.49000000000 1.0000000000
# CARBON
C Ahlrichs-def2-TZVP
11
1 0 0 6 1
13575.349682 0.22245814352E-03
2035.2333680 0.17232738252E-02
463.22562359 0.89255715314E-02
131.20019598 0.35727984502E-01
42.853015891 0.11076259931
15.584185766 0.24295627626
1 0 0 2 1
6.2067138508 0.41440263448
2.5764896527 0.23744968655
1 0 0 1 1
0.57696339419 1.0000000000
1 0 0 1 1
0.22972831358 1.0000000000
1 0 0 1 1
0.95164440028E-01 1.0000000000
1 1 1 4 1
34.697232244 0.53333657805E-02
7.9582622826 0.35864109092E-01
2.3780826883 0.14215873329
0.81433208183 0.34270471845
1 1 1 1 1
0.28887547253 0.46445822433
1 1 1 1 1
0.10056823671 0.24955789874
1 2 2 1 1
1.0970000000 1.0000000000
1 2 2 1 1
0.31800000000 1.0000000000
1 3 3 1 1
0.76100000000 1.0000000000
# NITROGEN
N Ahlrichs-def2-TZVP
11
1 0 0 6 1
19730.800647 0.21887984991E-03
2957.8958745 0.16960708803E-02
673.22133595 0.87954603538E-02
190.68249494 0.35359382605E-01
62.295441898 0.11095789217
22.654161182 0.24982972552
1 0 0 2 1
8.9791477428 0.40623896148
3.6863002370 0.24338217176
1 0 0 1 1
0.84660076805 1.0000000000
1 0 0 1 1
0.33647133771 1.0000000000
1 0 0 1 1
0.13647653675 1.0000000000
1 1 1 4 1
49.200380510 0.55552416751E-02
11.346790537 0.38052379723E-01
3.4273972411 0.14953671029
1.1785525134 0.34949305230
1 1 1 1 1
0.41642204972 0.45843153697
1 1 1 1 1
0.14260826011 0.24428771672
1 2 2 1 1
1.6540000000 1.0000000000
1 2 2 1 1
0.46900000000 1.0000000000
1 3 3 1 1
1.0930000000 1.0000000000
# OXYGEN
O Ahlrichs-def2-TZVP
11
1 0 0 6 1
27032.382631 0.21726302465E-03
4052.3871392 0.16838662199E-02
922.32722710 0.87395616265E-02
261.24070989 0.35239968808E-01
85.354641351 0.11153519115
31.035035245 0.25588953961
1 0 0 2 1
12.260860728 0.39768730901
4.9987076005 0.24627849430
1 0 0 1 1
1.1703108158 1.0000000000
1 0 0 1 1
0.46474740994 1.0000000000
1 0 0 1 1
0.18504536357 1.0000000000
1 1 1 4 1
63.274954801 0.60685103418E-02
14.627049379 0.41912575824E-01
4.4501223456 0.16153841088
1.5275799647 0.35706951311
1 1 1 1 1
0.52935117943 0.44794207502
1 1 1 1 1
0.17478421270 0.24446069663
1 2 2 1 1
2.3140000000 1.0000000000
1 2 2 1 1
0.64500000000 1.0000000000
1 3 3 1 1
1.4280000000 1.0000000000
# FLUORINE
F Ahlrichs-def2-TZVP
11
1 0 0 6 1
35479.100441 0.21545014888E-03
5318.4728983 0.16700686527E-02
1210.4810975 0.86733211476E-02
342.85518140 0.35049933175E-01
112.01943181 0.11165320133
40.714740248 0.25988506647
1 0 0 2 1
16.039678111 0.39422966880
6.5038186740 0.24998238551
1 0 0 1 1
1.5440477509 1.0000000000
1 0 0 1 1
0.61223452862 1.0000000000
1 0 0 1 1
0.24027979698 1.0000000000
1 1 1 4 1
80.233900483 0.63685999134E-02
18.594010743 0.44303143530E-01
5.6867902653 0.16867248708
1.9511006294 0.36166346255
1 1 1 1 1
0.66970211298 0.44202901491
1 1 1 1 1
0.21651300410 0.24319875730
1 2 2 1 1
3.1070000000 1.0000000000
1 2 2 1 1
0.85500000000 1.0000000000
1 3 3 1 1
1.9170000000 1.0000000000
# NEON
Ne Ahlrichs-def2-TZVP
11
1 0 0 6 1
45069.464022 0.21687155182E-03
6755.9768656 0.16812736757E-02
1537.6502864 0.87356062782E-02
435.51697667 0.35361266922E-01
142.28655638 0.11321521454
51.692153804 0.26654653104
1 0 0 2 1
20.315870490 0.39631959951
8.2021942646 0.25582811251
1 0 0 1 1
1.9681276278 1.0000000000
1 0 0 1 1
0.77904756001 1.0000000000
1 0 0 1 1
0.30229502043 1.0000000000
1 1 1 4 1
99.782996032 0.65569234163E-02
23.176124101 0.45888009138E-01
7.1163945872 0.17331287812
2.4418711435 0.36475267512
1 1 1 1 1
0.83389605766 0.43831075171
1 1 1 1 1
0.26607311301 0.24160029835
1 2 2 1 1
4.0140000000 1.0000000000
1 2 2 1 1
1.0960000000 1.0000000000
1 3 3 1 1
2.5440000000 1.0000000000
# SODIUM
Na Ahlrichs-def2-TZVP
12
1 0 0 7 1
26041.109927 0.61806342811E-03
3906.1268548 0.47748604414E-02
888.97454993 0.24471684829E-01
251.45497961 0.94755394977E-01
81.650143512 0.26867496920
28.904158401 0.47925475440
10.625782932 0.33248591469
1 0 0 3 1
53.769410179 0.19527731872E-01
16.308243025 0.92648010794E-01
2.3730384125 -0.39938670172
1 0 0 2 1
0.95730772603 1.6428595391
0.40806460959 0.55692596966
1 0 0 1 1
0.49967582329E-01 1.0000000000
1 0 0 1 1
0.19268616250E-01 1.0000000000
1 1 1 5 1
138.07979989 0.57951891929E-02
32.232700393 0.41620846251E-01
9.9816075360 0.16281916885
3.4822033928 0.36011784647
1.2299134620 0.44858979889
1 1 1 1 1
0.41743959423 0.23040759559
1 1 1 1 1
0.30000000000E-01 1.0000000000
1 1 1 1 1
0.91000000000E-01 1.0000000000
1 2 2 1 1
2.6090000000 1.0000000000
1 2 2 1 1
0.43000000000 1.0000000000
1 2 2 1 1
0.10000000000 1.0000000000
# MAGNESIUM
Mg Ahlrichs-def2-TZVP
12
1 0 0 7 1
31438.349555 0.60912311326E-03
4715.5153354 0.47066196465E-02
1073.1629247 0.24135820657E-01
303.57238768 0.93628959834E-01
98.626251042 0.26646742093
34.943808417 0.47890929917
12.859785199 0.33698490286
1 0 0 3 1
64.876913004 0.19180889307E-01
19.725520777 0.90913704392E-01
2.8951804339 -0.39563756125
1 0 0 2 1
1.1960454710 1.6827603373
0.54329451156 0.52141091954
1 0 0 1 1
0.10099104092 1.0000000000
1 0 0 1 1
0.36865728085E-01 1.0000000000
1 1 1 5 1
179.87189612 0.53799549018E-02
42.120069376 0.39318014098E-01
13.120503032 0.15740129476
4.6257503609 0.35919094128
1.6695211016 0.45533379310
1 1 1 1 1
0.58551012105 0.21986432910
1 1 1 1 1
0.18914796195 1.0000000000
1 1 1 1 1
0.53768755187E-01 1.0000000000
1 2 2 1 1
3.4440000000 1.0000000000
1 2 2 1 1
0.29000000000 1.0000000000
1 2 2 1 1
0.70000000000E-01 1.0000000000
# ALUMINUM
Al Ahlrichs-def2-TZVP
13
1 0 0 7 1
37792.550772 0.57047888709E-03
5668.0682165 0.44093016538E-02
1289.8582841 0.22630967411E-01
364.86596028 0.88025644295E-01
118.57631515 0.25223701612
42.024867605 0.45960547169
15.499501629 0.33277886014
1 0 0 3 1
75.208026598 0.19250560190E-01
23.031408972 0.87906743952E-01
3.6348797649 -0.34246704535
1 0 0 2 1
1.6065049957 1.5106266058
0.76103394581 0.58071016470
1 0 0 1 1
0.16556708849 1.0000000000
1 0 0 1 1
0.60041577113E-01 1.0000000000
1 1 1 5 1
452.52303192 0.23110812466E-02
107.08195049 0.18568641823E-01
34.131021255 0.87216237035E-01
12.587037428 0.26902101523
4.9811919704 0.52128324272
1 1 1 1 1
2.0070350900 0.60271687494
1 1 1 1 1
0.80083714374 1.0000000000
1 1 1 1 1
0.20178927472 1.0000000000
1 1 1 1 1
0.57895550392E-01 1.0000000000
1 2 2 2 1
1.5700000000 0.20000000000
0.33300000000 1.0000000000
1 2 2 1 1
0.11100000000 1.0000000000
1 3 3 1 1
0.24400000000 1.0000000000
# SILICON
Si Ahlrichs-def2-TZVP
13
1 0 0 7 1
44773.358078 0.55914765868E-03
6717.1992104 0.43206040189E-02
1528.8960325 0.22187096460E-01
432.54746585 0.86489249116E-01
140.61505226 0.24939889716
49.857636724 0.46017197366
18.434974885 0.34250236575
1 0 0 3 1
86.533886111 0.21300063007E-01
26.624606846 0.94676139318E-01
4.4953057159 -0.32616264859
1 0 0 2 1
2.1035045710 1.3980803850
1.0106094922 0.63865786699
1 0 0 1 1
0.23701751489 1.0000000000
1 0 0 1 1
0.85703405362E-01 1.0000000000
1 1 1 5 1
394.47503628 0.26285693959E-02
93.137683104 0.20556257749E-01
29.519608742 0.92070262801E-01
10.781663791 0.25565889739
4.1626574778 0.42111707185
1 1 1 1 1
1.6247972989 0.34401746318
1 1 1 1 1
0.54306660493 1.0000000000
1 1 1 1 1
0.20582073956 1.0000000000
1 1 1 1 1
0.70053487306E-01 1.0000000000
1 2 2 2 1
2.3030000000 0.20000000000
0.47600000000 1.0000000000
1 2 2 1 1
0.16000000000 1.0000000000
1 3 3 1 1
0.33600000000 1.0000000000
# PHOSPHORUS
P Ahlrichs-def2-TZVP
13
1 0 0 7 1
52426.999233 0.55207164100E-03
7863.2660552 0.42678595308E-02
1789.5227333 0.21931529186E-01
506.27300165 0.85667168373E-01
164.60698546 0.24840686605
58.391918722 0.46336753971
21.643663201 0.35350558156
1 0 0 3 1
99.013837620 0.21895679958E-01
30.550439817 0.95650470295E-01
5.4537087661 -0.29454270186
1 0 0 2 1
2.6503362563 1.3294381200
1.2726688867 0.66109396473
1 0 0 1 1
0.31645005203 1.0000000000
1 0 0 1 1
0.11417466938 1.0000000000
1 1 1 5 1
472.27219248 0.25710623052E-02
111.58882756 0.20250297999E-01
35.445936418 0.91580716787E-01
12.990776875 0.25749454014
5.0486221658 0.42862899758
1 1 1 1 1
1.9934049566 0.34359817849
1 1 1 1 1
0.66527284430 1.0000000000
1 1 1 1 1
0.25516832128 1.0000000000
1 1 1 1 1
0.90357762251E-01 1.0000000000
1 2 2 2 1
3.1200000000 0.20000000000
0.64800000000 1.0000000000
1 2 2 1 1
0.21800000000 1.0000000000
1 3 3 1 1
0.45200000000 1.0000000000
# SULFUR
S Ahlrichs-def2-TZVP
13
1 0 0 7 1
60700.928104 0.54695944225E-03
9102.6106854 0.42297224557E-02
2071.4166009 0.21747824159E-01
586.02476821 0.85100053589E-01
190.55395021 0.24799128459
67.630384260 0.46703640406
25.127306905 0.36434587550
1 0 0 3 1
112.57463010 0.21670040240E-01
34.795554217 0.93602301760E-01
6.5115556215 -0.26068001422
1 0 0 2 1
3.2399032261 1.2842089435
1.5477160881 0.66036416584
1 0 0 1 1
0.40541030112 1.0000000000
1 0 0 1 1
0.14550651059 1.0000000000
1 1 1 5 1
564.36716027 0.24796796317E-02
133.42624379 0.19677930250E-01
42.468271189 0.89980008258E-01
15.616527580 0.25705880575
6.1093988469 0.43515167292
1 1 1 1 1
2.4404160198 0.34883240595
1 1 1 1 1
0.83882201296 1.0000000000
1 1 1 1 1
0.31288746900 1.0000000000
1 1 1 1 1
0.10770109004 1.0000000000
1 2 2 2 1
3.7560000000 0.20000000000
0.81200000000 1.0000000000
1 2 2 1 1
0.27300000000 1.0000000000
1 3 3 1 1
0.55700000000 1.0000000000
# CHLORINE
Cl Ahlrichs-def2-TZVP
13
1 0 0 7 1
69507.990945 0.54314897497E-03
10426.156880 0.41990463961E-02
2373.2334061 0.21592141679E-01
671.56420071 0.84598850094E-01
218.41999790 0.24757249724
77.572249714 0.47016930228
28.888815277 0.37436370716
1 0 0 3 1
127.10527185 0.25182166603E-01
39.339582961 0.10786112456
7.6740679989 -0.27408821574
1 0 0 2 1
3.8745627630 1.3213875014
1.8385832573 0.68636955368
1 0 0 1 1
0.50229057542 1.0000000000
1 0 0 1 1
0.17962723420 1.0000000000
1 1 1 5 1
666.50423284 0.23632663836E-02
157.64241690 0.18879300374E-01
50.262520978 0.87206341273E-01
18.536078105 0.25285612970
7.2940532777 0.43507154820
1 1 1 1 1
2.9433248995 0.35026513165
1 1 1 1 1
1.0404970818 1.0000000000
1 1 1 1 1
0.38456415080 1.0000000000
1 1 1 1 1
0.13069642732 1.0000000000
1 2 2 2 1
4.6100000000 0.20000000000
1.0110000000 1.0000000000
1 2 2 1 1
0.33900000000 1.0000000000
1 3 3 1 1
0.70600000000 1.0000000000
# ARGON
Ar Ahlrichs-def2-TZVP
13
1 0 0 7 1
79111.422998 0.51029325002E-03
11864.746009 0.39463036981E-02
2700.1642973 0.20307073910E-01
763.95943485 0.79691825214E-01
248.45150561 0.23420623836
88.283581000 0.44833849481
32.948607069 0.36408167400
1 0 0 3 1
142.55358000 0.26387407001E-01
44.163688009 0.11226433999
8.9524995000 -0.26178922001
1 0 0 2 1
4.5546920941 1.3002484998
2.1444079001 0.67197237009
1 0 0 1 1
0.60708777004 1.0000000000
1 0 0 1 1
0.21651431999 1.0000000000
1 1 1 5 1
776.77541998 0.22028005003E-02
183.80107018 0.17694180008E-01
58.694003175 0.82431293717E-01
21.701591695 0.24207278863
8.5821489635 0.42263558251
1 1 1 1 1
3.4922679161 0.34151806086
1 1 1 1 1
1.2637426998 1.0000000000
1 1 1 1 1
0.46607870005 1.0000000000
1 1 1 1 1
0.15766003000 1.0000000000
1 2 2 2 1
5.5510000000 0.20000000000
1.2350000000 1.0000000000
1 2 2 1 1
0.41200000000 1.0000000000
1 3 3 1 1
0.89000000000 1.0000000000
# POTASSIUM
K Ahlrichs-def2-TZVP
13
1 0 0 8 1
153976.18325 0.23662636107E-03
23082.497672 0.18342929137E-02
5253.2344745 0.95310527769E-02
1486.9550133 0.38638406980E-01
484.06333726 0.12480768502
173.56653980 0.29278861009
67.116381464 0.40633425860
26.339502054 0.20077215860
1 0 0 4 1
172.87693567 -0.24200960936E-01
53.058649063 -0.11553095040
7.9212753964 0.57455545175
3.2108880472 0.57023185107
1 0 0 2 1
4.5662070895 -0.22615763466
0.70209907282 0.75528392045
1 0 0 1 1
0.28258942635 1.0000000000
1 0 0 1 1
0.35805824617E-01 1.0000000000
1 0 0 1 1
0.15819213245E-01 1.0000000000
1 1 1 6 1
728.18449873 0.26150689792E-02
172.13265061 0.20673630835E-01
54.829847075 0.93205603870E-01
20.166266494 0.25436518210
7.8610728806 0.39131132810
3.1105213132 0.22481345943
1 1 1 3 1
11.757337492 -0.25777289217E-01
1.5139617411 0.57359428604
0.58328591795 1.0798320002
1 1 1 1 1
0.21570478076 1.0000000000
1 1 1 1 1
0.41737000000E-01 1.0000000000
1 2 2 1 1
0.93000000000 1.0000000000
1 2 2 1 1
0.18000000000 1.0000000000
1 2 2 1 1
0.54000000000E-01 1.0000000000
# CALCIUM
Ca Ahlrichs-def2-TZVP
14
1 0 0 8 1
172517.32685 0.23317502546E-03
25861.519275 0.18076521980E-02
5885.6618668 0.93943844255E-02
1665.9730031 0.38108409009E-01
542.36718148 0.12331203853
194.57803492 0.29004470954
75.303597636 0.40587151157
29.574062589 0.20398410743
1 0 0 4 1
191.20074660 -0.24419759759E-01
58.840299883 -0.11547027448
8.9642540845 0.56356636717
3.6856960541 0.56709682704
1 0 0 2 1
5.2464289726 -0.22825334325
0.84862621528 0.72625219172
1 0 0 1 1
0.36743300538 1.0000000000
1 0 0 1 1
0.66821582613E-01 1.0000000000
1 0 0 1 1
0.26759730445E-01 1.0000000000
1 1 1 6 1
836.97262058 0.25258346092E-02
197.93040142 0.20076506686E-01
63.135558054 0.91302987366E-01
23.282687170 0.25247029915
9.1176444932 0.39426326344
3.6336120139 0.23011559492
1 1 1 3 1
13.494163120 -0.26495021951E-01
1.8139259790 0.55088108210
0.71981826006 1.0280616620
1 1 1 1 1
0.27629576992 1.0000000000
1 1 1 1 1
0.74979000000E-01 1.0000000000
1 1 1 1 1
0.26927000000E-01 1.0000000000
1 2 2 2 1
5.4979093879 0.73770011433E-01
1.3177128032 0.26052853169
1 2 2 1 1
0.32188682649 0.45233836380
1 2 2 1 1
0.70528614919E-01 1.0000000000
# SCANDIUM
Sc Ahlrichs-def2-TZVP
15
1 0 0 8 1
191612.91874 0.23076475942E-03
28723.850363 0.17890329946E-02
6537.0116490 0.92990401140E-02
1850.3097171 0.37739438011E-01
602.38855156 0.12227148359
216.17324766 0.28814821470
83.712517880 0.40517543099
32.908707189 0.20566019623
1 0 0 4 1
211.34393234 -0.24527991462E-01
65.128920139 -0.11570158142
10.034311535 0.55995283317
4.1596884597 0.56087765073
1 0 0 2 1
6.0009041613 -0.22840494325
0.98255784150 0.71948970378
1 0 0 1 1
0.42483192773 1.0000000000
1 0 0 1 1
0.77185462096E-01 1.0000000000
1 0 0 1 1
0.30147219702E-01 1.0000000000
1 1 1 6 1
947.34122823 0.24737208744E-02
224.09699732 0.19742967060E-01
71.560334882 0.90357147549E-01
26.444824490 0.25201602503
10.393798285 0.39675535929
4.1606304559 0.23208624517
1 1 1 3 1
15.565737135 -0.27129423974E-01
2.1121544865 0.55109256629
0.84184709021 1.0090635806
1 1 1 1 1
0.32297542652 1.0000000000
1 1 1 1 1
0.89748000000E-01 1.0000000000
1 2 2 4 1
30.989390993 0.11902837431E-01
8.6905465069 0.67655856850E-01
2.9520256337 0.21332539722
1.0761910745 0.38391075578
1 2 2 1 1
0.38338915095 0.43354716259
1 2 2 1 1
0.12534686113 0.24509263822
1 2 2 1 1
0.41000000000E-01 1.0000000000
1 3 3 1 1
0.34500000000 1.0000000000
# TITANIUM
Ti Ahlrichs-def2-TZVP
15
1 0 0 8 1
211575.69025 0.23318151011E-03
31714.945058 0.18079690851E-02
7217.5476543 0.93984311352E-02
2042.9394247 0.38156853618E-01
665.12896208 0.12374757197
238.74942264 0.29208551143
92.508691001 0.41226800855
36.403919209 0.21090534061
1 0 0 4 1
232.72624607 -0.24920140738E-01
71.791209711 -0.11746490087
11.158534615 0.56503342318
4.6548135416 0.56211101812
1 0 0 2 1
6.8034629174 -0.23011425503
1.1201076403 0.72103186735
1 0 0 1 1
0.48080118839 1.0000000000
1 0 0 1 1
0.85157274977E-01 1.0000000000
1 0 0 1 1
0.32657477046E-01 1.0000000000
1 1 1 6 1
1063.1474732 0.24690839320E-02
251.56507061 0.19773345523E-01
80.408554854 0.90987976672E-01
29.768193269 0.25559900413
11.736830556 0.40489386764
4.7142375230 0.23693402558
1 1 1 3 1
17.796803704 -0.27878639615E-01
2.4272698680 0.55672914668
0.96823445537 1.0055447350
1 1 1 1 1
0.37056694165 1.0000000000
1 1 1 1 1
0.10156100000 1.0000000000
1 2 2 4 1
37.713384723 0.11513835092E-01
10.692931184 0.67246343996E-01
3.6728446990 0.21484207775
1.3588590303 0.38890892779
1 2 2 1 1
0.49213295253 0.43040835243
1 2 2 1 1
0.16330520653 0.23253305465
1 2 2 1 1
0.54000000000E-01 1.0000000000
1 3 3 1 1
0.56200000000 1.0000000000
# VANADIUM
V Ahlrichs-def2-TZVP
15
1 0 0 8 1
232340.65058 0.23072410092E-03
34828.841170 0.17888178962E-02
7926.5448691 0.92992490131E-02
2243.7733046 0.37761463347E-01
730.59322944 0.12255909662
262.32219631 0.28963508811
101.70403805 0.41004702955
40.064784617 0.21113610858
1 0 0 4 1
255.24014968 -0.24458116338E-01
78.804646961 -0.11527205366
12.340598946 0.55174749453
5.1742019219 0.54504528489
1 0 0 2 1
7.6513894469 -0.22967638286
1.2639759898 0.71683769077
1 0 0 1 1
0.53861761721 1.0000000000
1 0 0 1 1
0.92719296124E-01 1.0000000000
1 0 0 1 1
0.34998055176E-01 1.0000000000
1 1 1 6 1
1184.2369151 0.24449826729E-02
280.23075192 0.19643454466E-01
89.643627137 0.90796949190E-01
33.242411253 0.25650768222
13.144514452 0.40815393750
5.2948534140 0.23860378268
1 1 1 3 1
20.175586851 -0.28241489023E-01
2.7605865197 0.55574635619
1.1008900902 0.99319919270
1 1 1 1 1
0.42013310739 1.0000000000
1 1 1 1 1
0.11124800000 1.0000000000
1 2 2 4 1
43.861134864 0.11487174238E-01
12.516021891 0.68247153977E-01
4.3313854957 0.21837784195
1.6138855773 0.39245212296
1 2 2 1 1
0.58749573961 0.42634466786
1 2 2 1 1
0.19515723011 0.22646562601
1 2 2 1 1
0.65000000000E-01 1.0000000000
1 3 3 1 1
0.83100000000 1.0000000000
# CHROMIUM
Cr Ahlrichs-def2-TZVP
15
1 0 0 8 1
254477.80704 0.23386945693E-03
38131.797054 0.18142601800E-02
8675.2930607 0.94363925721E-02
2455.0099848 0.38343639367E-01
799.16217787 0.12459194837
286.90021489 0.29489696029
111.25413232 0.41846149607
43.864152636 0.21633763420
1 0 0 4 1
279.32669173 -0.23450908111E-01
86.274732376 -0.11080370027
13.555756113 0.53028965842
5.6978112751 0.51603516947
1 0 0 2 1
8.5636582615 -0.38109545675
1.3988296768 1.1991591436
1 0 0 1 1
0.57288171116 1.0000000000
1 0 0 1 1
0.90096171317E-01 1.0000000000
1 0 0 1 1
0.34125885135E-01 1.0000000000
1 1 1 6 1
1306.4398864 0.24277326185E-02
309.25311441 0.19544041017E-01
98.996273963 0.90651794553E-01
36.756916451 0.25699279154
14.566657077 0.40935504891
5.8739937432 0.23729388849
1 1 1 3 1
22.890999695 -0.28166026613E-01
3.0855001822 0.56034120148
1.2132329118 0.98119019650
1 1 1 1 1
0.44931680699 1.0000000000
1 1 1 1 1
0.12067500000 1.0000000000
1 2 2 4 1
43.720074476 0.13622964026E-01
12.391242652 0.78935180133E-01
4.2639442006 0.23833840000
1.5525221790 0.39526851122
1 2 2 1 1
0.53761929485 0.41061717056
1 2 2 1 1
0.16493173074 0.24440410795
1 2 2 1 1
0.51000000000E-01 1.0000000000
1 3 3 1 1
1.1470000000 1.0000000000
# MANGANESE
Mn Ahlrichs-def2-TZVP
15
1 0 0 8 1
277185.00153 0.22838385133E-03
41550.769890 0.17707650375E-02
9455.9700152 0.92077209994E-02
2676.5206482 0.37415971825E-01
871.46687530 0.12164861426
312.98306420 0.28824392499
121.44454051 0.41041600847
47.922598829 0.21372375145
1 0 0 4 1
303.66723163 -0.24589926140E-01
93.881403187 -0.11602608038
14.879421214 0.55112059677
6.2865200745 0.53707560756
1 0 0 2 1
9.4858591337 -0.22889262695
1.5698706158 0.71196169587
1 0 0 1 1
0.65903213608 1.0000000000
1 0 0 1 1
0.10686292371 1.0000000000
1 0 0 1 1
0.39267435433E-01 1.0000000000
1 1 1 6 1
1444.7978182 0.23994136455E-02
342.06551197 0.19369286864E-01
109.58400891 0.90236108988E-01
40.747988173 0.25745467851
16.188626566 0.41272351958
6.5484505964 0.24087700007
1 1 1 3 1
25.357086437 -0.28707174058E-01
3.4830168782 0.55208100712
1.3858800906 0.97226901379
1 1 1 1 1
0.52555094893 1.0000000000
1 1 1 1 1
0.12765000000 1.0000000000
1 2 2 4 1
56.563189119 0.11543245295E-01
16.278734711 0.70299845987E-01
5.6964273914 0.22450770821
2.1411147942 0.39703065434
1 2 2 1 1
0.78291801938 0.41941039165
1 2 2 1 1
0.25952311214 0.21887261673
1 2 2 1 1
0.86000000000E-01 1.0000000000
1 3 3 1 1
1.3260000000 1.0000000000
# IRON
Fe Ahlrichs-def2-TZVP
15
1 0 0 8 1
300784.84637 0.22806273096E-03
45088.970557 0.17681788761E-02
10262.516317 0.91927083490E-02
2905.2897293 0.37355495807E-01
946.11487137 0.12151108426
339.87832894 0.28818881468
131.94425588 0.41126612677
52.111494077 0.21518583573
1 0 0 4 1
329.48839267 -0.24745216477E-01
101.92332739 -0.11683089050
16.240462745 0.55293621136
6.8840675801 0.53601640182
1 0 0 2 1
10.470693782 -0.22912708577
1.7360039648 0.71159319984
1 0 0 1 1
0.72577288979 1.0000000000
1 0 0 1 1
0.11595528203 1.0000000000
1 0 0 1 1
0.41968227746E-01 1.0000000000
1 1 1 6 1
1585.3959970 0.23793960179E-02
375.38006499 0.19253154755E-01
120.31816501 0.90021836536E-01
44.788749031 0.25798172356
17.829278584 0.41492649744
7.2247153786 0.24207474784
1 1 1 3 1
28.143219756 -0.29041755152E-01
3.8743241412 0.55312260343
1.5410752281 0.96771136842
1 1 1 1 1
0.58285615250 1.0000000000
1 1 1 1 1
0.13491500000 1.0000000000
1 2 2 4 1
61.996675034 0.11971972255E-01
17.873732552 0.73210135410E-01
6.2744782934 0.23103094314
2.3552337175 0.39910706494
1 2 2 1 1
0.85432239901 0.41391589765
1 2 2 1 1
0.27869254413 0.21909269782
1 2 2 1 1
0.91000000000E-01 1.0000000000
1 3 3 1 1
1.5980000000 1.0000000000
# COBALT
Co Ahlrichs-def2-TZVP
15
1 0 0 8 1
325817.01553 0.22568462484E-03
48839.636453 0.17499397533E-02
11114.937307 0.91003134097E-02
3146.1603642 0.36996256837E-01
1024.4378465 0.12044269621
368.02508816 0.28598731649
142.91229205 0.40908312004
56.482649209 0.21500145739
1 0 0 4 1
356.40298318 -0.24767059678E-01
110.31165215 -0.11702139134
17.659634834 0.55215522200
7.5059030479 0.53246877060
1 0 0 2 1
11.501807176 -0.22942470077
1.9081994606 0.71180933514
1 0 0 1 1
0.79396696891 1.0000000000
1 0 0 1 1
0.12444448829 1.0000000000
1 0 0 1 1
0.44444645379E-01 1.0000000000
1 1 1 6 1
1731.1369144 0.23905767685E-02
409.91750438 0.19382999967E-01
131.45648578 0.90905448509E-01
48.987439714 0.26146681577
19.537078992 0.42157264570
7.9287281634 0.24571813557
1 1 1 3 1
31.076017584 -0.29438069973E-01
4.2835180697 0.55615568168
1.7022921563 0.96772195064
1 1 1 1 1
0.64202908602 1.0000000000
1 1 1 1 1
0.14130800000 1.0000000000
1 2 2 4 1
68.140745239 0.11983845360E-01
19.685241019 0.73688540475E-01
6.9322128825 0.23085496779
2.6025125694 0.39281059225
1 2 2 1 1
0.94016837302 0.40203412228
1 2 2 1 1
0.30381457794 0.21415606743
1 2 2 1 1
0.98000000000E-01 1.0000000000
1 3 3 1 1
1.9030000000 1.0000000000
# NICKEL
Ni Ahlrichs-def2-TZVP
15
1 0 0 8 1
351535.72935 0.22529386884E-03
52695.809283 0.17468616223E-02
11992.468293 0.90849992136E-02
3394.5776689 0.36940748447E-01
1105.3594585 0.12032819950
397.14677769 0.28596715057
154.27542974 0.40983020196
61.018723780 0.21620642851
1 0 0 4 1
384.45559739 -0.24651279268E-01
119.04879199 -0.11658505277
19.137012223 0.54864126676
8.1526718562 0.52640051122
1 0 0 2 1
12.579408642 -0.22797884293
2.0870866081 0.70703738215
1 0 0 1 1
0.86432568555 1.0000000000
1 0 0 1 1
0.13283169217 1.0000000000
1 0 0 1 1
0.46845327726E-01 1.0000000000
1 1 1 6 1
1883.0907486 0.23748258443E-02
445.95155320 0.19289457172E-01
143.08430815 0.90718211507E-01
53.372920722 0.26181414117
21.321919357 0.42309149832
8.6643561994 0.24641686015
1 1 1 3 1
34.144255211 -0.29677129163E-01
4.7122455921 0.55616824096
1.8709231845 0.96357766460
1 1 1 1 1
0.70370016267 1.0000000000
1 1 1 1 1
0.14658800000 1.0000000000
1 2 2 4 1
74.591603465 0.12077454672E-01
21.590632752 0.74637262154E-01
7.6246142580 0.23236775502
2.8632206762 0.39042651680
1 2 2 1 1
1.0311063388 0.39509498921
1 2 2 1 1
0.33060760691 0.21138769167
1 2 2 1 1
0.10600000000 1.0000000000
1 3 3 1 1
2.1740000000 1.0000000000
# COPPER
Cu Ahlrichs-def2-TZVP
15
1 0 0 8 1
377518.79923 0.22811766128E-03
56589.984311 0.17688035931E-02
12878.711706 0.91993460227E-02
3645.3752143 0.37411016434E-01
1187.0072945 0.12189873737
426.46421902 0.28983900714
165.70660164 0.41531872174
65.598942707 0.21905799287
1 0 0 4 1
414.41265811 -0.24682525053E-01
128.32056039 -0.11716827406
20.622089750 0.55301315941
8.7821226045 0.52242718609
1 0 0 2 1
13.741372006 -0.22736061821
2.2431246833 0.71761210873
1 0 0 1 1
0.89370549079 1.0000000000
1 0 0 1 1
0.10836699534 1.0000000000
1 0 0 1 1
0.38806178058E-01 1.0000000000
1 1 1 6 1
2034.7596692 0.23524822298E-02
481.90468106 0.19134070751E-01
154.67482963 0.90171105278E-01
57.740576969 0.26063284735
23.099052811 0.42093485770
9.3882478591 0.24344615121
1 1 1 3 1
37.596171210 -0.28991094530E-01
5.1240690810 0.54919083831
2.0119996085 0.93793330488
1 1 1 1 1
0.73860686002 1.0000000000
1 1 1 1 1
0.15506500000 1.0000000000
1 2 2 4 1
74.129460637 0.14363216676E-01
21.359842587 0.86628177096E-01
7.4995240537 0.25631430541
2.7601394169 0.40374062368
1 2 2 1 1
0.95362061236 0.39427042447
1 2 2 1 1
0.28420862520 0.23091146816
1 2 2 1 1
0.85000000000E-01 1.0000000000
1 3 3 1 1
2.2330000000 1.0000000000
# ZINC
Zn Ahlrichs-def2-TZVP
16
1 0 0 8 1
405924.31028 0.22442017483E-03
60846.955735 0.17402086626E-02
13847.343092 0.90513339565E-02
3919.6158551 0.36817341445E-01
1276.3594167 0.12004850256
458.67254435 0.28576057621
178.28725246 0.41087462062
70.612192837 0.21816962456
1 0 0 4 1
443.88077950 -0.24934274984E-01
137.55875267 -0.11817955766
22.268083479 0.55367318468
9.5217310606 0.52628934936
1 0 0 2 1
14.874114065 -0.22929955254
2.4647517612 0.71135484742
1 0 0 1 1
1.0113272238 1.0000000000
1 0 0 1 1
0.14919852089 1.0000000000
1 0 0 1 1
0.51441872981E-01 1.0000000000
1 1 1 6 1
2205.3508534 0.23356240448E-02
522.35300699 0.19031022634E-01
167.73055542 0.89955758675E-01
62.670045373 0.26113248631
25.109749456 0.42348448173
10.225142681 0.24618926885
1 1 1 3 1
40.713442521 -0.30029667592E-01
5.6247090696 0.55575254864
2.2279949116 0.95581013442
1 1 1 1 1
0.83354741691 1.0000000000
1 1 1 1 1
0.16245500000 1.0000000000
1 1 1 1 1
0.47769000000E-01 1.0000000000
1 2 2 4 1
88.554315311 0.12728170015E-01
25.721525557 0.79394499843E-01
9.1278367624 0.24491506805
3.4312364064 0.40390526479
1 2 2 1 1
1.2308920645 0.40158491145
1 2 2 1 1
0.39031845112 0.21579805034
1 2 2 1 1
0.12400000000 1.0000000000
1 3 3 1 1
2.6140000000 1.0000000000
# GALLIUM
Ga Ahlrichs-def2-TZVP
16
1 0 0 8 1
435548.66254 0.23646329650E-03
65289.589031 0.18335271776E-02
14858.784256 0.95371863081E-02
4205.9734729 0.38803412468E-01
1369.6416431 0.12661604848
492.30348905 0.30175310292
191.41923233 0.43543934218
75.840558665 0.23282363780
1 0 0 4 1
474.30810613 -0.26743707958E-01
147.10297560 -0.12654657542
23.982599435 0.58840346839
10.298230094 0.56324271589
1 0 0 2 1
16.050381430 -0.24516439508
2.6988468784 0.74578049593
1 0 0 1 1
1.1428588736 1.0000000000
1 0 0 1 1
0.20217652251 1.0000000000
1 0 0 1 1
0.71980152032E-01 1.0000000000
1 1 1 6 1
2432.0171070 0.22434065928E-02
576.12049582 0.18342265336E-01
185.11584354 0.87279697167E-01
69.246572556 0.25684868351
27.818107777 0.42398378107
11.420229938 0.25701340043
1 1 1 3 1
42.819661530 -0.19326519119E-01
6.3885901000 0.31571386917
2.6698993326 0.57617792822
1 1 1 1 1
1.0781783834 1.0000000000
1 1 1 1 1
0.22796559371 1.0000000000
1 1 1 1 1
0.62836234833E-01 1.0000000000
1 2 2 5 1
103.92331829 0.11464613652E-01
30.371094389 0.73625747383E-01
10.872078097 0.23505107382
4.1549137954 0.40318563513
1.5345659145 0.40824748152
1 2 2 1 1
0.51114263830 0.20502439263
1 2 2 1 1
0.30622000000 1.0000000000
1 2 2 1 1
0.11391309000 1.0000000000
1 3 3 1 1
0.30996095000 1.0000000000
# GERMANIUM
Ge Ahlrichs-def2-TZVP
16
1 0 0 8 1
466115.00592 0.22487264660E-03
69875.420762 0.17435426729E-02
15903.276716 0.90691482206E-02
4501.8233453 0.36906174685E-01
1466.0570924 0.12050167907
527.07841728 0.28748641703
205.00395074 0.41622321885
81.251596065 0.22397845695
1 0 0 4 1
505.74661282 -0.25184609291E-01
156.96593744 -0.11898929721
25.761448176 0.54930135870
11.106654687 0.52939309129
1 0 0 2 1
17.272059104 -0.22854595728
2.9438289048 0.68377930317
1 0 0 1 1
1.2839164916 1.0000000000
1 0 0 1 1
0.25873337445 1.0000000000
1 0 0 1 1
0.93524913177E-01 1.0000000000
1 1 1 6 1
2633.9346241 0.22143925310E-02
624.00161628 0.18140899141E-01
200.58528404 0.86632184922E-01
75.097081525 0.25649020592
30.214388474 0.42658611262
12.440087567 0.26200527313
1 1 1 3 1
45.981316002 -0.20321767678E-01
6.9945654416 0.32013744527
2.9686001327 0.59051014555
1 1 1 1 1
1.2320988495 1.0000000000
1 1 1 1 1
0.28981614974 1.0000000000
1 1 1 1 1
0.85564606447E-01 1.0000000000
1 2 2 5 1
119.44887581 0.10586544521E-01
35.062915293 0.69601280945E-01
12.636924529 0.22807035287
4.8888672922 0.40301067220
1.8453195392 0.41304847015
1 2 2 1 1
0.63571158892 0.19639209740
1 2 2 1 1
0.35492132000 1.0000000000
1 2 2 1 1
0.13155709000 1.0000000000
1 3 3 1 1
0.36210645000 1.0000000000
# ARSENIC
As Ahlrichs-def2-TZVP
16
1 0 0 8 1
498032.42158 0.22740196900E-03
74656.868743 0.17632816413E-02
16990.960004 0.91728040381E-02
4809.6200321 0.37337829344E-01
1566.2887055 0.12199536117
563.21360499 0.29137475324
219.11179978 0.42326351479
86.866061030 0.22921464278
1 0 0 4 1
538.19512479 -0.25254197297E-01
167.14850224 -0.11915461115
27.605517159 0.54628495980
11.947858521 0.53001520976
1 0 0 2 1
18.538023133 -0.23479188136
3.2018985739 0.69167053428
1 0 0 1 1
1.4356522077 1.0000000000
1 0 0 1 1
0.31837805200 1.0000000000
1 0 0 1 1
0.11622632186 1.0000000000
1 1 1 6 1
2678.9421546 0.23318955287E-02
634.61765840 0.19042149977E-01
203.93967606 0.90229744913E-01
76.323890369 0.26169037693
30.664124943 0.41857168155
12.505056732 0.23447830190
1 1 1 4 1
49.256229549 -0.21235539870E-01
7.7274891466 0.30470206668
3.5410493476 0.52888373107
1.6985585501 0.37272250955
1 1 1 1 1
0.76848071044 1.0000000000
1 1 1 1 1
0.30050823260 1.0000000000
1 1 1 1 1
0.98190639437E-01 1.0000000000
1 2 2 5 1
135.33289305 0.99291144106E-02
39.860212744 0.66568843496E-01
14.446428359 0.22275768307
5.6432900356 0.40309224382
2.1668188623 0.41671667946
1 2 2 1 1
0.76514970569 0.18935502288
1 2 2 1 1
0.42434653000 1.0000000000
1 2 2 1 1
0.16331527000 1.0000000000
1 3 3 1 1
0.43271941000 1.0000000000
# SELENIUM
Se Ahlrichs-def2-TZVP
16
1 0 0 8 1
531071.66696 0.24108973168E-03
79603.044117 0.18696431441E-02
18115.844240 0.97271616536E-02
5127.8923194 0.39604793031E-01
1669.9130839 0.12948855136
600.57534527 0.30959437289
233.70021247 0.45115769216
92.672443932 0.24579189033
1 0 0 4 1
571.57513675 -0.26895707881E-01
177.63686375 -0.12670989353
29.517767052 0.57699001719
12.824399795 0.56369075408
1 0 0 2 1
19.848235841 -0.25132415534
3.4744018486 0.72905416980
1 0 0 1 1
1.5988910849 1.0000000000
1 0 0 1 1
0.38333469387 1.0000000000
1 0 0 1 1
0.14049742459 1.0000000000
1 1 1 6 1
2815.3500566 0.25569026854E-02
666.92558298 0.20874026901E-01
214.34213188 0.98772096250E-01
80.246687942 0.28471821221
32.251081288 0.45003584934
13.106432562 0.24416091055
1 1 1 4 1
53.366108516 -0.21558456273E-01
8.1827777195 0.32662310638
3.6239945672 0.57740499319
1.6341591401 0.34301320826
1 1 1 1 1
0.58418320228 1.0000000000
1 1 1 1 1
0.23966269279 1.0000000000
1 1 1 1 1
0.88785134803E-01 1.0000000000
1 2 2 5 1
151.82910279 0.93970276988E-02
44.839992523 0.64086503991E-01
16.328999510 0.21834238004
6.4305057612 0.40314789649
2.5048025169 0.41966491490
1 2 2 1 1
0.90271148434 0.18366663432
1 2 2 1 1
0.47683613000 1.0000000000
1 2 2 1 1
0.18535160000 1.0000000000
1 3 3 1 1
0.48866905000 1.0000000000
# BROMINE
Br Ahlrichs-def2-TZVP
16
1 0 0 8 1
565073.25256 0.23660314690E-03
84701.723179 0.18348332508E-02
19276.271900 0.95465849860E-02
5456.4284576 0.38877142153E-01
1776.9503500 0.12718314231
639.19398276 0.30437662191
248.78823961 0.44490940497
98.678305494 0.24381643058
1 0 0 4 1
606.07824568 -0.26527158709E-01
188.45598484 -0.12484584809
31.497144506 0.56468683559
13.736008320 0.55555268564
1 0 0 2 1
21.203212766 -0.24940920493
3.7616420178 0.71213119743
1 0 0 1 1
1.7735933962 1.0000000000
1 0 0 1 1
0.45197413664 1.0000000000
1 0 0 1 1
0.16613377099 1.0000000000
1 1 1 6 1
3019.6955723 0.24971049798E-02
715.35481126 0.20419267596E-01
229.98328751 0.96897148309E-01
86.167844615 0.28053901252
34.667870802 0.44606390473
14.113870307 0.24410073923
1 1 1 4 1
57.085653082 -0.21855950710E-01
8.8193845840 0.32707075320
3.9340302872 0.57855229520
1.7998830384 0.33570987698
1 1 1 1 1
0.66899410512 1.0000000000
1 1 1 1 1
0.27136238231 1.0000000000
1 1 1 1 1
0.10083790243 1.0000000000
1 2 2 5 1
168.85370257 0.89663981988E-02
49.977949919 0.62062059316E-01
18.274913338 0.21474732384
7.2455694631 0.40335336746
2.8562315025 0.42208813080
1 2 2 1 1
1.0459621144 0.17874813267
1 2 2 1 1
0.56865655000 1.0000000000
1 2 2 1 1
0.22031490000 1.0000000000
1 3 3 1 1
0.57083312000 1.0000000000
# KRYPTON
Kr Ahlrichs-def2-TZVP
16
1 0 0 8 1
600250.97575 0.23740610399E-03
89976.650781 0.18410240539E-02
20476.814225 0.95795580699E-02
5796.1554078 0.39020650488E-01
1887.5913196 0.12772645628
679.11458519 0.30596521300
264.38244511 0.44857474437
104.88368574 0.24722957327
1 0 0 4 1
641.47370764 -0.26745279805E-01
199.57524820 -0.12571122567
33.545462954 0.56483736390
14.683955144 0.55972765539
1 0 0 2 1
22.603101860 -0.25298771800
4.0650682991 0.70992159965
1 0 0 1 1
1.9611027060 1.0000000000
1 0 0 1 1
0.52465147979 1.0000000000
1 0 0 1 1
0.19332399511 1.0000000000
1 1 1 6 1
3232.9589614 0.24885607974E-02
765.96442694 0.20379007428E-01
246.33940810 0.96977188584E-01
92.365283041 0.28199960954
37.199509551 0.45116254358
15.172166534 0.24917131496
1 1 1 4 1
60.931321698 -0.22173603519E-01
9.4792600646 0.32838462778
4.2564686326 0.58124997120
1.9729313762 0.32863541783
1 1 1 1 1
0.76337108716 1.0000000000
1 1 1 1 1
0.30943625526 1.0000000000
1 1 1 1 1
0.11569704458 1.0000000000
1 2 2 5 1
186.41760904 0.86120284601E-02
55.274124345 0.60394406304E-01
20.283219120 0.21181331869
8.0884536976 0.40366293413
3.2214033853 0.42402860686
1 2 2 1 1
1.1952170102 0.17441742274
1 2 2 1 1
0.64800000000 1.0000000000
1 2 2 1 1
0.25100000000 1.0000000000
1 3 3 1 1
0.62800000000 1.0000000000
# Def2-QZVP EMSL Basis Set Exchange Library 11/25/09 4:23 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 Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe Cs Ba La Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn : F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005)
#
# HYDROGEN
H Ahlrichs-def2-QZVP
10
1 0 0 4 1
190.69169000 0.00070815
28.60553200 0.00546788
6.50959430 0.02796660
1.84124550 0.10764538
1 0 0 1 1
0.59853725 1.00000000
1 0 0 1 1
0.21397624 1.00000000
1 0 0 1 1
0.08031629 1.00000000
1 1 1 1 1
2.29200000 1.00000000
1 1 1 1 1
0.83800000 1.00000000
1 1 1 1 1
0.29200000 1.00000000
1 2 2 1 1
2.06200000 1.00000000
1 2 2 1 1
0.66200000 1.00000000
1 3 3 1 1
1.39700000 1.00000000
# HELIUM
He Ahlrichs-def2-QZVP
10
1 0 0 5 1
1144.64708090 0.00035862
171.64596667 0.00277254
39.06605625 0.01424189
11.05140199 0.05545735
3.57255745 0.16170512
1 0 0 1 1
1.24294160 1.00000000
1 0 0 1 1
0.44807669 1.00000000
1 0 0 1 1
0.16411579 1.00000000
1 1 1 1 1
5.99400000 1.00000000
1 1 1 1 1
1.74500000 1.00000000
1 1 1 1 1
0.56000000 1.00000000
1 2 2 1 1
4.29900000 1.00000000
1 2 2 1 1
1.22300000 1.00000000
1 3 3 1 1
2.68000000 1.00000000
# LITHIUM
Li Ahlrichs-def2-QZVP
13
1 0 0 9 1
14853.97708500 0.00004271
2225.22364770 0.00033235
504.88739008 0.00175184
142.45847548 0.00734780
46.31559958 0.02589984
16.65533547 0.07667068
6.43311862 0.18276076
2.60270439 0.32655434
1.08972454 0.37000430
1 0 0 2 1
4.42365960 0.11120988
1.23563950 0.79987336
1 0 0 1 1
0.46067471 1.00000000
1 0 0 1 1
0.09661717 1.00000000
1 0 0 1 1
0.04591545 1.00000000
1 0 0 1 1
0.02114005 1.00000000
1 1 1 3 1
3.26051092 0.00865047
0.65003043 0.04761412
0.16941671 0.21001138
1 1 1 1 1
0.05573234 1.00000000
1 1 1 1 1
0.02048996 1.00000000
1 1 1 1 1
3.32700000 1.00000000
1 2 2 1 1
0.23000000 1.00000000
1 2 2 1 1
0.07570000 1.00000000
1 3 3 1 1
0.13500000 1.00000000
# BERYLLIUM
Be Ahlrichs-def2-QZVP
14
1 0 0 8 1
29646.70440700 0.00003794
4428.76143540 0.00029605
1005.47013320 0.00155725
284.15339578 0.00653232
92.50435646 0.02311686
33.31101606 0.06945852
12.91155331 0.17014371
5.26654974 0.31682711
1 0 0 2 1
22.99538638 0.08179112
6.62363542 0.80000038
1 0 0 1 1
2.22895950 1.00000000
1 0 0 1 1
0.95302433 1.00000000
1 0 0 1 1
0.24651602 1.00000000
1 0 0 1 1
0.10153895 1.00000000
1 0 0 1 1
0.04155137 1.00000000
1 1 1 4 1
14.09978945 0.00385089
3.18031885 0.02415238
0.90489220 0.09792693
0.30411586 0.29470380
1 1 1 1 1
0.11302607 1.00000000
1 1 1 1 1
0.04283173 1.00000000
1 1 1 1 1
6.40000000 1.00000000
1 2 2 1 1
0.36000000 1.00000000
1 2 2 1 1
0.09000000 1.00000000
1 3 3 1 1
0.29000000 1.00000000
# BORON
B Ahlrichs-def2-QZVP
17
1 0 0 8 1
46447.66705600 0.00003839
6957.68890420 0.00029837
1583.44284030 0.00156455
448.46601009 0.00654768
146.28639262 0.02313901
52.78438608 0.06961580
20.51939617 0.17119637
8.41856593 0.31913192
1 0 0 2 1
36.51001831 0.07899062
10.54185400 0.78926384
1 0 0 1 1
3.60040914 1.00000000
1 0 0 1 1
1.56170237 1.00000000
1 0 0 1 1
0.44997371 1.00000000
1 0 0 1 1
0.18075230 1.00000000
1 0 0 1 1
0.07159670 1.00000000
1 1 1 5 1
72.24046276 0.00086539
16.80770721 0.00687621
5.22594107 0.03097669
1.85083507 0.10432358
0.72206783 0.26164138
1 1 1 1 1
0.29491018 1.00000000
1 1 1 1 1
0.12201142 1.00000000
1 1 1 1 1
0.04986539 1.00000000
1 2 2 1 1
1.11000000 1.00000000
1 2 2 1 1
0.40200000 1.00000000
1 2 2 1 1
0.14500000 1.00000000
1 3 3 1 1
0.88200000 1.00000000
1 3 3 1 1
0.31100000 1.00000000
1 4 4 1 1
0.67300000 1.00000000
# CARBON
C Ahlrichs-def2-QZVP
17
1 0 0 8 1
67025.07102900 0.00003874
10039.98653800 0.00030108
2284.93169110 0.00157879
647.14122130 0.00660871
211.09472335 0.02336712
76.17764386 0.07042072
29.63383916 0.17360345
12.18778508 0.32292306
1 0 0 2 1
53.02600630 0.07489740
15.25850278 0.76136221
1 0 0 1 1
5.24039575 1.00000000
1 0 0 1 1
2.29050224 1.00000000
1 0 0 1 1
0.69673283 1.00000000
1 0 0 1 1
0.27599337 1.00000000
1 0 0 1 1
0.10739884 1.00000000
1 1 1 5 1
105.12555082 0.00084648
24.88446107 0.00662740
7.86372308 0.03012039
2.84070018 0.09995144
1.12271373 0.23826299
1 1 1 1 1
0.46050726 1.00000000
1 1 1 1 1
0.18937531 1.00000000
1 1 1 1 1
0.07598379 1.00000000
1 2 2 1 1
1.84800000 1.00000000
1 2 2 1 1
0.64900000 1.00000000
1 2 2 1 1
0.22800000 1.00000000
1 3 3 1 1
1.41900000 1.00000000
1 3 3 1 1
0.48500000 1.00000000
1 4 4 1 1
1.01100000 1.00000000
# NITROGEN
N Ahlrichs-def2-QZVP
17
1 0 0 8 1
90726.88921000 0.00003926
13590.52880100 0.00030513
3092.98837810 0.00160006
875.99876362 0.00669829
285.74469982 0.02369008
103.11913417 0.07145541
40.12855678 0.17632775
16.52809570 0.32677593
1 0 0 2 1
69.39096098 0.08005209
20.42820060 0.78268064
1 0 0 1 1
7.12925880 1.00000000
1 0 0 1 1
3.13243049 1.00000000
1 0 0 1 1
0.98755779 1.00000000
1 0 0 1 1
0.38765721 1.00000000
1 0 0 1 1
0.14909883 1.00000000
1 1 1 5 1
150.05742670 -0.00086216
35.49159948 -0.00685713
11.24786422 -0.03179569
4.09003052 -0.10537397
1.62205731 -0.24519708
1 1 1 1 1
0.66442262 1.00000000
1 1 1 1 1
0.27099770 1.00000000
1 1 1 1 1
0.10688750 1.00000000
1 2 2 1 1
2.83700000 1.00000000
1 2 2 1 1
0.96800000 1.00000000
1 2 2 1 1
0.33500000 1.00000000
1 3 3 1 1
2.02700000 1.00000000
1 3 3 1 1
0.68500000 1.00000000
1 4 4 1 1
1.42700000 1.00000000
# OXYGEN
O Ahlrichs-def2-QZVP
17
1 0 0 8 1
116506.46908000 0.00004038
17504.34972400 0.00031255
3993.45132300 0.00163415
1133.00631860 0.00682832
369.99569594 0.02412441
133.62074349 0.07273021
52.03564365 0.17934430
21.46193931 0.33059589
1 0 0 2 1
89.83505125 0.09646865
26.42801084 0.94117481
1 0 0 1 1
9.28228246 1.00000000
1 0 0 1 1
4.09477285 1.00000000
1 0 0 1 1
1.32553491 1.00000000
1 0 0 1 1
0.51877231 1.00000000
1 0 0 1 1
0.19772676 1.00000000
1 1 1 5 1
191.15255810 0.00251157
45.23335674 0.02003924
14.35346592 0.09360906
5.24223718 0.30618127
2.07924186 0.67810501
1 1 1 1 1
0.84282371 1.00000000
1 1 1 1 1
0.33617695 1.00000000
1 1 1 1 1
0.12863998 1.00000000
1 2 2 1 1
3.77500000 1.00000000
1 2 2 1 1
1.30000000 1.00000000
1 2 2 1 1
0.44400000 1.00000000
1 3 3 1 1
2.66600000 1.00000000
1 3 3 1 1
0.85900000 1.00000000
1 4 4 1 1
1.84600000 1.00000000
# FLUORINE
F Ahlrichs-def2-QZVP
17
1 0 0 8 1
132535.97345000 0.00004739
19758.11258800 0.00037070
4485.19969470 0.00194508
1273.81510200 0.00805733
418.93831236 0.02799288
152.55721985 0.08273512
59.82152482 0.19854169
24.81907693 0.34860632
1 0 0 2 1
100.74446673 0.10505069
30.10372829 0.94068472
1 0 0 1 1
10.81428327 1.00000000
1 0 0 1 1
4.81728868 1.00000000
1 0 0 1 1
1.65593342 1.00000000
1 0 0 1 1
0.64893520 1.00000000
1 0 0 1 1
0.24778105 1.00000000
1 1 1 5 1
240.96654114 0.00303899
57.02069978 0.02435774
18.12695212 0.11442926
6.64574046 0.37064660
2.63757229 0.79791552
1 1 1 1 1
1.06382172 1.00000000
1 1 1 1 1
0.41932563 1.00000000
1 1 1 1 1
0.15747588 1.00000000
1 2 2 1 1
5.01400000 1.00000000
1 2 2 1 1
1.72500000 1.00000000
1 2 2 1 1
0.58600000 1.00000000
1 3 3 1 1
3.56200000 1.00000000
1 3 3 1 1
1.14800000 1.00000000
1 4 4 1 1
2.37600000 1.00000000
# NEON
Ne Ahlrichs-def2-QZVP
17
1 0 0 8 1
160676.27955000 0.00004739
23953.19503900 0.00037070
5437.50637110 0.00194508
1544.27410240 0.00805733
507.88814269 0.02799288
184.94847750 0.08273512
72.52295204 0.19854169
30.08871357 0.34860632
1 0 0 2 1
120.68434940 0.10400597
36.07429486 0.91999989
1 0 0 1 1
13.05209121 1.00000000
1 0 0 1 1
5.79747834 1.00000000
1 0 0 1 1
2.04786269 1.00000000
1 0 0 1 1
0.80214572 1.00000000
1 0 0 1 1
0.30548672 1.00000000
1 1 1 6 1
498.43397466 0.00043118
118.14109217 0.00362064
38.03252973 0.01824534
14.18373195 0.06513304
5.78641907 0.16708915
2.45996222 0.29268020
1 1 1 1 1
1.04219995 1.00000000
1 1 1 1 1
0.42987749 1.00000000
1 1 1 1 1
0.16889708 1.00000000
1 2 2 1 1
6.47100000 1.00000000
1 2 2 1 1
2.21300000 1.00000000
1 2 2 1 1
0.74700000 1.00000000
1 3 3 1 1
4.65700000 1.00000000
1 3 3 1 1
1.52400000 1.00000000
1 4 4 1 1
2.98300000 1.00000000
# SODIUM
Na Ahlrichs-def2-QZVP
18
1 0 0 10 1
379852.20081000 0.00002067
56886.00637800 0.00016070
12942.70183800 0.00084463
3664.30179040 0.00355190
1194.74174990 0.01275403
430.98192917 0.03989546
167.83169424 0.10720154
69.30666904 0.23339517
29.95117089 0.36333077
13.38079110 0.30544771
1 0 0 3 1
121.74011283 0.03614243
37.04414339 0.28820962
13.99542262 0.79337385
1 0 0 1 1
5.98277974 1.00000000
1 0 0 1 1
2.48304551 1.00000000
1 0 0 1 1
1.04525062 1.00000000
1 0 0 1 1
0.43875640 1.00000000
1 0 0 1 1
0.06559563 1.00000000
1 0 0 1 1
0.03056193 1.00000000
1 0 0 1 1
0.01550906 1.00000000
1 1 1 8 1
690.77627017 0.00037479
163.82806121 0.00317754
52.87646077 0.01633358
19.81227049 0.05975490
8.13203788 0.15879329
3.49690684 0.29049363
1.51172441 0.36368131
0.64479295 0.28195867
1 1 1 1 1
0.26145823 1.00000000
1 1 1 1 1
0.11704726 1.00000000
1 1 1 1 1
0.04049475 1.00000000
1 1 1 1 1
0.01566671 1.00000000
1 2 2 1 1
2.90000000 1.00000000
1 2 2 1 1
0.23000000 1.00000000
1 2 2 1 1
0.07570000 1.00000000
1 3 3 1 1
0.13500000 1.00000000
# MAGNESIUM
Mg Ahlrichs-def2-QZVP
19
1 0 0 10 1
605967.78753000 0.00001443
90569.09469200 0.00011250
20574.25284400 0.00059265
5818.62848650 0.00249888
1895.62960750 0.00902308
683.45941021 0.02857992
266.18219762 0.07906445
110.11220010 0.18269338
47.77704123 0.32157194
21.54216615 0.35028259
1 0 0 3 1
174.12136378 0.02293111
53.48497250 0.19151778
20.50021331 0.61155711
1 0 0 1 1
9.80568269 1.00000000
1 0 0 1 1
3.54029893 1.00000000
1 0 0 1 1
1.54508500 1.00000000
1 0 0 1 1
0.66540195 1.00000000
1 0 0 1 1
0.14355439 1.00000000
1 0 0 1 1
0.06662467 1.00000000
1 0 0 1 1
0.02977265 1.00000000
1 1 1 8 1
893.20460829 0.00034958
211.78258286 0.00298119
68.44320054 0.01551785
25.72726535 0.05757866
10.60663428 0.15610308
4.59341265 0.29230913
2.01004698 0.37219024
0.87384842 0.27578089
1 1 1 1 1
0.35615077 1.00000000
1 1 1 1 1
0.18995954 1.00000000
1 1 1 1 1
0.07458014 1.00000000
1 1 1 1 1
0.02922164 1.00000000
1 2 2 1 1
3.81000000 1.00000000
1 2 2 1 1
0.65000000 1.00000000
1 2 2 1 1
0.20000000 1.00000000
1 2 2 1 1
0.05200000 1.00000000
1 3 3 1 1
0.16000000 1.00000000
# ALUMINUM
Al Ahlrichs-def2-QZVP
22
1 0 0 10 1
754550.78265000 0.00001342
112999.38922000 0.00010433
25715.83175900 0.00054842
7283.60302830 0.00230891
2376.00087960 0.00833100
857.65468087 0.02641796
334.38922598 0.07344365
138.48504731 0.17184039
60.15036881 0.31041980
27.12761086 0.35669191
1 0 0 3 1
225.36500065 0.02152204
69.34196812 0.18531780
26.61933571 0.63533181
1 0 0 1 1
12.34942067 1.00000000
1 0 0 1 1
4.58787860 1.00000000
1 0 0 1 1
2.05713381 1.00000000
1 0 0 1 1
0.90864549 1.00000000
1 0 0 1 1
0.24226988 1.00000000
1 0 0 1 1
0.11248137 1.00000000
1 0 0 1 1
0.04815649 1.00000000
1 1 1 8 1
1489.61195220 0.00020177
353.01399267 0.00175081
114.40764069 0.00944247
43.31218611 0.03686800
18.02732222 0.10892874
7.96754324 0.23265901
3.60903995 0.34643587
1.64560816 0.33440810
1 1 1 2 1
34.73118749 0.01782307
1.25530836 -0.59991264
1 1 1 1 1
0.73635534 1.00000000
1 1 1 1 1
0.24686466 1.00000000
1 1 1 1 1
0.09482197 1.00000000
1 1 1 1 1
0.03621417 1.00000000
1 2 2 1 1
1.97000000 1.00000000
1 2 2 1 1
0.43700000 1.00000000
1 2 2 1 1
0.19500000 1.00000000
1 2 2 1 1
0.08000000 1.00000000
1 3 3 1 1
0.15400000 1.00000000
1 3 3 1 1
0.40100000 1.00000000
1 4 4 1 1
0.35700000 1.00000000
# SILICON
Si Ahlrichs-def2-QZVP
22
1 0 0 10 1
918070.69565000 0.00001266
137485.25386000 0.00009841
31287.77271400 0.00051731
8861.61056970 0.00217854
2890.69431560 0.00786569
1043.40639790 0.02498755
406.80160276 0.06976182
168.48360207 0.16473363
73.18562882 0.30285603
32.99848542 0.36007260
1 0 0 3 1
278.78751325 0.02018546
85.91022872 0.17720407
32.99260403 0.63587861
1 0 0 1 1
15.03369325 1.00000000
1 0 0 1 1
5.72575148 1.00000000
1 0 0 1 1
2.61465210 1.00000000
1 0 0 1 1
1.17578332 1.00000000
1 0 0 1 1
0.35432331 1.00000000
1 0 0 1 1
0.16248336 1.00000000
1 0 0 1 1
0.06833246 1.00000000
1 1 1 8 1
1775.88505160 0.00020187
420.83786849 0.00175443
136.42290243 0.00950395
51.70099174 0.03732574
21.55945600 0.11085396
9.55592001 0.23756407
4.35298195 0.35295784
2.00969644 0.32885932
1 1 1 2 1
46.41815378 0.02585882
1.90764178 -0.59874866
1 1 1 1 1
0.92337222 1.00000000
1 1 1 1 1
0.34515720 1.00000000
1 1 1 1 1
0.13656835 1.00000000
1 1 1 1 1
0.05298706 1.00000000
1 2 2 1 1
2.64500000 1.00000000
1 2 2 1 1
0.60800000 1.00000000
1 2 2 1 1
0.27200000 1.00000000
1 2 2 1 1
0.11300000 1.00000000
1 3 3 1 1
0.21200000 1.00000000
1 3 3 1 1
0.54100000 1.00000000
1 4 4 1 1
0.46100000 1.00000000
# PHOSPHOROUS
P Ahlrichs-def2-QZVP
22
1 0 0 10 1
1090561.71380000 0.00001214
163316.39461000 0.00009440
37166.60745100 0.00049622
10526.88094500 0.00209000
3433.99760280 0.00754892
1239.53604800 0.02401042
483.27456199 0.06723147
200.16911586 0.15978670
86.96039483 0.29735907
39.21128337 0.36187172
1 0 0 3 1
336.75883662 0.01915472
103.72179793 0.17134079
39.77186124 0.63689656
1 0 0 1 1
17.88861295 1.00000000
1 0 0 1 1
6.96445569 1.00000000
1 0 0 1 1
3.21980921 1.00000000
1 0 0 1 1
1.46699440 1.00000000
1 0 0 1 1
0.47765438 1.00000000
1 0 0 1 1
0.21637789 1.00000000
1 0 0 1 1
0.09023589 1.00000000
1 1 1 8 1
2019.67113740 0.00021359
478.60125090 0.00185688
155.14942504 0.01007069
58.81635658 0.03960515
24.54451278 0.11736068
10.88357106 0.24950541
4.96247913 0.36421288
2.30029123 0.31764127
1 1 1 2 1
59.37134502 0.39432918
3.06945910 -6.35229604
1 1 1 1 1
1.06344017 1.00000000
1 1 1 1 1
0.45022152 1.00000000
1 1 1 1 1
0.18267271 1.00000000
1 1 1 1 1
0.07161033 1.00000000
1 2 2 1 1
3.34300000 1.00000000
1 2 2 1 1
0.80700000 1.00000000
1 2 2 1 1
0.36500000 1.00000000
1 2 2 1 1
0.15400000 1.00000000
1 3 3 1 1
0.28000000 1.00000000
1 3 3 1 1
0.70300000 1.00000000
1 4 4 1 1
0.59700000 1.00000000
# SULFUR
S Ahlrichs-def2-QZVP
22
1 0 0 10 1
1273410.90230000 0.00001177
190697.83007000 0.00009148
43397.88533000 0.00048090
12291.80967700 0.00202572
4009.74208240 0.00731901
1447.35310300 0.02330050
564.30102913 0.06538621
233.74506243 0.15614450
101.56402814 0.29318564
45.80590719 0.36287914
1 0 0 3 1
394.27281503 0.01875331
121.72249591 0.16870727
46.75412596 0.63806831
1 0 0 1 1
20.92300825 1.00000000
1 0 0 1 1
8.26855678 1.00000000
1 0 0 1 1
3.86293457 1.00000000
1 0 0 1 1
1.77946848 1.00000000
1 0 0 1 1
0.61064260 1.00000000
1 0 0 1 1
0.27412269 1.00000000
1 0 0 1 1
0.11325939 1.00000000
1 1 1 8 1
2189.89304590 0.00023913
518.94596592 0.00207720
168.19560151 0.01124242
63.74528279 0.04406993
26.59703308 0.12918779
11.77425145 0.26910820
5.35343790 0.37855929
2.47019118 0.29692135
1 1 1 2 1
82.12028835 -0.03942032
4.95235329 0.64048403
1 1 1 1 1
1.08282620 1.00000000
1 1 1 1 1
0.49271277 1.00000000
1 1 1 1 1
0.20483451 1.00000000
1 1 1 1 1
0.08074362 1.00000000
1 2 2 1 1
4.15900000 1.00000000
1 2 2 1 1
1.01900000 1.00000000
1 2 2 1 1
0.46400000 1.00000000
1 2 2 1 1
0.19400000 1.00000000
1 3 3 1 1
0.33500000 1.00000000
1 3 3 1 1
0.86900000 1.00000000
1 4 4 1 1
0.68300000 1.00000000
# CHLORINE
Cl Ahlrichs-def2-QZVP
22
1 0 0 10 1
1467459.00950000 0.00001148
219756.16433000 0.00008923
50010.77030100 0.00046911
14164.82391800 0.00197624
4620.74655250 0.00714199
1667.89916350 0.02275322
650.29199265 0.06395978
269.38037376 0.15331059
117.06752106 0.28986952
52.81176684 0.36348071
1 0 0 3 1
461.42769988 0.01801946
142.12665355 0.16489442
54.43783877 0.63891588
1 0 0 1 1
24.16077022 1.00000000
1 0 0 1 1
9.70835403 1.00000000
1 0 0 1 1
4.56406967 1.00000000
1 0 0 1 1
2.11947448 1.00000000
1 0 0 1 1
0.75722365 1.00000000
1 0 0 1 1
0.33747225 1.00000000
1 0 0 1 1
0.13860775 1.00000000
1 1 1 8 1
2501.94578900 0.00024243
592.88059285 0.00210800
192.18089186 0.01143269
72.87571049 0.04495670
30.43635837 0.13197476
13.49017890 0.27493639
6.14780714 0.38347236
2.84509448 0.28871944
1 1 1 2 1
105.39397936 -0.03431176
6.73697385 0.64060819
1 1 1 1 1
1.24210958 1.00000000
1 1 1 1 1
0.55669714 1.00000000
1 1 1 1 1
0.23387801 1.00000000
1 1 1 1 1
0.09316449 1.00000000
1 2 2 1 1
5.19100000 1.00000000
1 2 2 1 1
1.27600000 1.00000000
1 2 2 1 1
0.58300000 1.00000000
1 2 2 1 1
0.24300000 1.00000000
1 3 3 1 1
0.42300000 1.00000000
1 3 3 1 1
1.08900000 1.00000000
1 4 4 1 1
0.82700000 1.00000000
# ARGON
Ar Ahlrichs-def2-QZVP
22
1 0 0 10 1
1673421.94940000 0.00001125
250601.75373000 0.00008743
57030.91212000 0.00045962
16153.30391500 0.00193639
5269.41092880 0.00699940
1902.03155410 0.02231207
741.57677159 0.06280808
307.20901906 0.15101141
133.52786203 0.28713661
60.25338129 0.36385490
1 0 0 3 1
522.02426206 0.01807132
161.51290469 0.16449220
62.12636943 0.63897335
1 0 0 1 1
27.59093001 1.00000000
1 0 0 1 1
11.17552888 1.00000000
1 0 0 1 1
5.29590651 1.00000000
1 0 0 1 1
2.47827989 1.00000000
1 0 0 1 1
0.91262095 1.00000000
1 0 0 1 1
0.40426068 1.00000000
1 0 0 1 1
0.16562886 1.00000000
1 1 1 8 1
2868.45045810 0.00024010
679.71869590 0.00209048
220.36758824 0.01136932
83.62043973 0.04490198
34.96432266 0.13237157
15.52513178 0.27709278
7.09929798 0.38613980
3.30213366 0.28492925
1 1 1 2 1
128.78765667 -0.03050946
8.43578680 0.64101621
1 1 1 1 1
1.46186619 1.00000000
1 1 1 1 1
0.64658010 1.00000000
1 1 1 1 1
0.27229296 1.00000000
1 1 1 1 1
0.10905182 1.00000000
1 2 2 1 1
6.31500000 1.00000000
1 2 2 1 1
1.56200000 1.00000000
1 2 2 1 1
0.71500000 1.00000000
1 2 2 1 1
0.29700000 1.00000000
1 3 3 1 1
0.54300000 1.00000000
1 3 3 1 1
1.32500000 1.00000000
1 4 4 1 1
1.00700000 1.00000000
# POTASSIUM
K Ahlrichs-def2-QZVP
22
1 0 0 11 1
2022075.13910000 0.00001014
303044.65568000 0.00007878
69013.93849000 0.00041381
19559.24461500 0.00174276
6383.89349010 0.00630041
2305.35028580 0.02012535
899.14418101 0.05696606
372.59500133 0.13882654
161.97635247 0.27132285
73.08555385 0.36383621
33.59564476 0.24724465
1 0 0 4 1
685.49855365 0.00443675
211.66163373 0.04250272
80.85140513 0.18467742
35.10866724 0.29353174
1 0 0 1 1
14.40943728 1.00000000
1 0 0 1 1
6.86971473 1.00000000
1 0 0 1 1
3.21218837 1.00000000
1 0 0 1 1
1.26104844 1.00000000
1 0 0 1 1
0.61438946 1.00000000
1 0 0 1 1
0.27264371 1.00000000
1 0 0 1 1
0.07717301 1.00000000
1 0 0 1 1
0.04091840 1.00000000
1 0 0 1 1
0.01705576 1.00000000
1 1 1 9 1
3469.66497180 0.00021340
822.02356107 0.00186378
266.58406636 0.01021143
101.28048161 0.04079960
42.42949076 0.12257473
18.91208391 0.26405834
8.70177790 0.38227165
4.08545676 0.29998812
1.86672861 0.07800727
1 1 1 5 1
27.54463906 -0.00582230
9.20988936 -0.02678753
1.72328774 0.30666848
0.77969304 0.66927944
0.34379048 0.60376469
1 1 1 1 1
0.14346682 1.00000000
1 1 1 1 1
0.06800000 1.00000000
1 1 1 1 1
0.03200000 1.00000000
1 1 1 1 1
0.01530000 1.00000000
1 2 2 1 1
1.70000000 1.00000000
1 2 2 1 1
0.51000000 1.00000000
1 2 2 1 1
0.18000000 1.00000000
1 2 2 1 1
0.05400000 1.00000000
1 3 3 1 1
0.26700000 1.00000000
# CALCIUM
Ca Ahlrichs-def2-QZVP
22
1 0 0 11 1
2433075.43040000 0.00000916
364160.43015000 0.00007127
82898.74763700 0.00037434
23499.73054000 0.00157629
7671.22459850 0.00570261
2770.23306870 0.01825574
1080.68075500 0.05190642
448.04894531 0.12791239
194.92007727 0.25586635
88.03979334 0.36028678
40.64569672 0.26838462
1 0 0 4 1
779.53331918 -0.01840301
241.18856300 -0.17649441
92.40386932 -0.77662800
39.78609034 -1.33521554
1 0 0 1 1
18.19586428 1.00000000
1 0 0 1 1
8.33214571 1.00000000
1 0 0 1 1
3.91901962 1.00000000
1 0 0 1 1
1.66670995 1.00000000
1 0 0 1 1
0.80891085 1.00000000
1 0 0 1 1
0.36174200 1.00000000
1 0 0 1 1
0.08237987 1.00000000
1 0 0 1 1
0.04794786 1.00000000
1 0 0 1 1
0.02230811 1.00000000
1 1 1 9 1
4064.22327960 0.00019781
962.91550624 0.00173075
312.34501046 0.00952987
118.76056036 0.03838746
49.81615313 0.11679256
22.25967940 0.25637225
10.28609412 0.37986194
4.86069824 0.30805761
2.25256829 0.08575600
1 1 1 5 1
31.46755544 -0.00424415
10.65758906 -0.01957943
2.05055554 0.21237507
0.94362089 0.46277871
0.42709068 0.39177496
1 1 1 1 1
0.17788187 1.00000000
1 1 1 1 1
0.08600000 1.00000000
1 1 1 1 1
0.04150000 1.00000000
1 1 1 1 1
0.02000000 1.00000000
1 2 2 3 1
16.92401210 0.03554397
4.46554033 0.18133698
1.43475762 0.48002060
1 2 2 1 1
0.46552377 1.00000000
1 2 2 1 1
0.14097711 1.00000000
1 2 2 1 1
0.04146701 1.00000000
1 3 3 1 1
0.32100000 1.00000000
# SCANDIUM
Sc Ahlrichs-def2-QZVP
26
1 0 0 11 1
2855231.12640000 0.00000849
427433.34221000 0.00006600
97233.21854500 0.00034741
27496.22284600 0.00146941
8948.73244090 0.00534107
3221.03972920 0.01720065
1252.05340770 0.04928707
517.26093376 0.12273535
224.33127242 0.24910184
101.10551671 0.35884367
46.68495786 0.27782811
1 0 0 4 1
947.75965484 0.00361230
293.07262846 0.03561622
111.70230657 0.16664064
47.75621521 0.32531051
1 0 0 1 1
21.12198401 1.00000000
1 0 0 1 1
9.77659222 1.00000000
1 0 0 1 1
4.59826993 1.00000000
1 0 0 1 1
1.99284878 1.00000000
1 0 0 1 1
0.95939954 1.00000000
1 0 0 1 1
0.42566790 1.00000000
1 0 0 1 1
0.09813220 1.00000000
1 0 0 1 1
0.05689422 1.00000000
1 0 0 1 1
0.02536991 1.00000000
1 1 1 9 1
4611.46802420 0.00019181
1092.46664580 0.00168019
354.41923265 0.00927633
134.83390286 0.03753720
56.61087393 0.11493045
25.33660552 0.25446811
11.74131324 0.37993353
5.56972686 0.30948776
2.59499541 0.08697226
1 1 1 5 1
35.95119808 -0.00557804
12.30102023 -0.02593383
2.38765578 0.27489094
1.10318236 0.59208047
0.50008479 0.49113472
1 1 1 1 1
0.20796509 1.00000000
1 1 1 1 1
0.10100000 1.00000000
1 1 1 1 1
0.04800000 1.00000000
1 1 1 1 1
0.02300000 1.00000000
1 2 2 5 1
73.53117975 0.00225064
21.76475964 0.01637761
7.92337017 0.06333045
3.18478898 0.17056209
1.34277900 0.30119020
1 2 2 1 1
0.56149575 1.00000000
1 2 2 1 1
0.22764074 1.00000000
1 2 2 1 1
0.08521122 1.00000000
1 2 2 1 1
0.03500000 1.00000000
1 3 3 1 1
1.48100000 1.00000000
1 3 3 1 1
0.34500000 1.00000000
1 3 3 1 1
0.11000000 1.00000000
1 4 4 1 1
0.24700000 1.00000000
# TITANIUM
Ti Ahlrichs-def2-QZVP
26
1 0 0 11 1
3070548.86510000 0.00000870
460777.88643000 0.00006745
104901.22889000 0.00035477
29695.86119900 0.00149775
9678.88926880 0.00543099
3490.18779120 0.01743936
1359.22176210 0.04983563
562.42721208 0.12379634
244.22296250 0.25057491
110.16668710 0.35934609
50.88190336 0.27594243
1 0 0 4 1
965.95430789 0.00417739
299.27072059 0.04027715
114.83772939 0.17898687
49.47757895 0.31783044
1 0 0 1 1
22.98283998 1.00000000
1 0 0 1 1
10.51830504 1.00000000
1 0 0 1 1
4.97743906 1.00000000
1 0 0 1 1
2.13398468 1.00000000
1 0 0 1 1
1.03424573 1.00000000
1 0 0 1 1
0.46199775 1.00000000
1 0 0 1 1
0.10621264 1.00000000
1 0 0 1 1
0.05434035 1.00000000
1 0 0 1 1
0.02511022 1.00000000
1 1 1 9 1
5169.67554270 0.00018803
1225.09616380 0.00164735
397.60051934 0.00911046
151.36154684 0.03698745
63.61332177 0.11376330
28.51456031 0.25345209
13.24800330 0.38019403
6.30488078 0.30989136
2.94935258 0.08741894
1 1 1 5 1
40.73877221 -0.00732338
14.06235846 -0.03428259
2.74606810 0.35655009
1.27136881 0.76112035
0.57610016 0.62716743
1 1 1 1 1
0.23981821 1.00000000
1 1 1 1 1
0.11000000 1.00000000
1 1 1 1 1
0.05000000 1.00000000
1 1 1 1 1
0.02300000 1.00000000
1 2 2 5 1
89.58988007 0.00212230
26.59141296 0.01591182
9.77397157 0.06287524
3.96250837 0.17144171
1.68905327 0.30565507
1 2 2 1 1
0.71539771 1.00000000
1 2 2 1 1
0.29366678 1.00000000
1 2 2 1 1
0.11079095 1.00000000
1 2 2 1 1
0.04500000 1.00000000
1 3 3 1 1
2.09300000 1.00000000
1 3 3 1 1
0.56200000 1.00000000
1 3 3 1 1
0.19100000 1.00000000
1 4 4 1 1
0.63400000 1.00000000
# VANADIUM
V Ahlrichs-def2-QZVP
26
1 0 0 11 1
3360380.03820000 0.00000870
502646.73178000 0.00006779
114247.22867000 0.00035699
32321.97263000 0.00150755
10532.94727100 0.00546644
3798.30044390 0.01754731
1479.60947150 0.05010659
612.57405507 0.12431296
266.22103326 0.25117027
120.21980126 0.35926016
55.59118085 0.27505076
1 0 0 4 1
1082.47686350 0.00393268
334.94462061 0.03829848
128.31559026 0.17259909
55.31158962 0.31287424
1 0 0 1 1
25.10838304 1.00000000
1 0 0 1 1
11.66755324 1.00000000
1 0 0 1 1
5.53720733 1.00000000
1 0 0 1 1
2.37810076 1.00000000
1 0 0 1 1
1.15069473 1.00000000
1 0 0 1 1
0.51283991 1.00000000
1 0 0 1 1
0.11625711 1.00000000
1 0 0 1 1
0.05827279 1.00000000
1 0 0 1 1
0.02666231 1.00000000
1 1 1 9 1
5782.80350050 0.00018345
1369.93922820 0.00160952
444.53147129 0.00892423
169.25617556 0.03637518
71.16873003 0.11246803
31.93335837 0.25226108
14.86533678 0.38039695
7.09217401 0.31068797
3.32811578 0.08814120
1 1 1 5 1
45.84290602 -0.00566614
15.94033902 -0.02671898
3.12571550 0.27354633
1.44858676 0.57972883
0.65577903 0.47601111
1 1 1 1 1
0.27311627 1.00000000
1 1 1 1 1
0.12200000 1.00000000
1 1 1 1 1
0.05500000 1.00000000
1 1 1 1 1
0.02500000 1.00000000
1 2 2 5 1
103.95047414 0.00210072
30.90168866 0.01601524
11.42032115 0.06412746
4.65732723 0.17488906
1.99636826 0.31003778
1 2 2 1 1
0.84967250 1.00000000
1 2 2 1 1
0.34953222 1.00000000
1 2 2 1 1
0.13165588 1.00000000
1 2 2 1 1
0.05200000 1.00000000
1 3 3 1 1
2.93300000 1.00000000
1 3 3 1 1
0.83100000 1.00000000
1 3 3 1 1
0.25700000 1.00000000
1 4 4 1 1
1.00900000 1.00000000
# CHROMIUM
Cr Ahlrichs-def2-QZVP
26
1 0 0 11 1
3637838.68200000 0.00000877
544864.46100000 0.00006817
123997.55079000 0.00035845
35116.73316600 0.00151170
11455.70229800 0.00547319
4135.99067120 0.01753943
1613.25135810 0.05000487
668.77932380 0.12393519
291.01365155 0.25039606
131.57328167 0.35870470
60.92456793 0.27581149
1 0 0 4 1
1196.28996010 0.00773686
369.76947592 0.07583784
141.54426084 0.34435149
60.99922876 0.63249298
1 0 0 1 1
27.59911336 1.00000000
1 0 0 1 1
12.88211206 1.00000000
1 0 0 1 1
6.12475137 1.00000000
1 0 0 1 1
2.63328953 1.00000000
1 0 0 1 1
1.27084823 1.00000000
1 0 0 1 1
0.56483576 1.00000000
1 0 0 1 1
0.12596809 1.00000000
1 0 0 1 1
0.06204561 1.00000000
1 0 0 1 1
0.02814431 1.00000000
1 1 1 9 1
6395.87817920 0.00018105
1515.17015740 0.00158937
491.70538681 0.00882587
187.28416675 0.03606895
78.80034644 0.11189650
35.39629169 0.25202240
16.50927888 0.38082266
7.89473969 0.31035222
3.71364145 0.08798031
1 1 1 5 1
51.25931253 -0.00605420
17.93493252 -0.02876176
3.52571742 0.29087768
1.63391639 0.61267525
0.73852414 0.50126035
1 1 1 1 1
0.30752368 1.00000000
1 1 1 1 1
0.13500000 1.00000000
1 1 1 1 1
0.05900000 1.00000000
1 1 1 1 1
0.02600000 1.00000000
1 2 2 5 1
118.24986288 0.00210128
35.19393570 0.01621227
13.05781602 0.06558185
5.34856028 0.17849601
2.30042337 0.31376763
1 2 2 1 1
0.98114328 1.00000000
1 2 2 1 1
0.40334183 1.00000000
1 2 2 1 1
0.15135590 1.00000000
1 2 2 1 1
0.06000000 1.00000000
1 3 3 1 1
3.73300000 1.00000000
1 3 3 1 1
1.14700000 1.00000000
1 3 3 1 1
0.36600000 1.00000000
1 4 4 1 1
1.38200000 1.00000000
# MANGANESE
Mn Ahlrichs-def2-QZVP
26
1 0 0 11 1
4289357.64410000 0.00000794
636361.00285000 0.00006254
143637.27569000 0.00033226
40406.34543200 0.00141300
13104.36341700 0.00515609
4705.06642550 0.01665957
1825.71254320 0.04790808
753.33816229 0.11994904
326.47253285 0.24550297
147.10300670 0.35822740
67.98722687 0.28295764
1 0 0 4 1
1300.72667170 0.00760252
402.72027544 0.07436511
154.38971348 0.33780475
66.44338461 0.62779332
1 0 0 1 1
30.97531601 1.00000000
1 0 0 1 1
14.22298089 1.00000000
1 0 0 1 1
6.75982651 1.00000000
1 0 0 1 1
2.90870833 1.00000000
1 0 0 1 1
1.39665078 1.00000000
1 0 0 1 1
0.61792624 1.00000000
1 0 0 1 1
0.13439484 1.00000000
1 0 0 1 1
0.06519505 1.00000000
1 0 0 1 1
0.02941571 1.00000000
1 1 1 9 1
6483.26296580 0.00020480
1556.71348590 0.00175258
509.73925460 0.00957988
195.28408089 0.03868136
82.54254753 0.11832402
37.21207673 0.26168460
17.42580446 0.38400629
8.36913770 0.29704167
3.94090004 0.07826329
1 1 1 5 1
57.20274101 -0.00477491
20.09093595 -0.02298973
3.93575538 0.23197066
1.81819840 0.48435204
0.81881535 0.39159479
1 1 1 1 1
0.34038359 1.00000000
1 1 1 1 1
0.15000000 1.00000000
1 1 1 1 1
0.06300000 1.00000000
1 1 1 1 1
0.02700000 1.00000000
1 2 2 6 1
200.40254535 0.00089550
59.89822577 0.00762576
22.81057017 0.03452322
9.58741421 0.10552677
4.29337109 0.22575378
1.95376184 0.32766534
1 2 2 1 1
0.87378874 1.00000000
1 2 2 1 1
0.37597749 1.00000000
1 2 2 1 1
0.14811548 1.00000000
1 2 2 1 1
0.06000000 1.00000000
1 3 3 1 1
4.35300000 1.00000000
1 3 3 1 1
1.32600000 1.00000000
1 3 3 1 1
0.40800000 1.00000000
1 4 4 1 1
1.75500000 1.00000000
# IRON
Fe Ahlrichs-def2-QZVP
26
1 0 0 11 1
4313154.43380000 0.00000867
645875.08253000 0.00006742
146981.87698000 0.00035449
41630.61504400 0.00149483
13580.62010900 0.00541367
4902.06206130 0.01736246
1911.29008370 0.04956657
791.99837852 0.12309090
344.54799181 0.24936706
155.78722730 0.35858415
72.17938032 0.27738222
1 0 0 4 1
1417.91250910 0.00748716
439.23184195 0.07333758
168.51006820 0.33383144
72.77626941 0.62022525
1 0 0 1 1
32.75296177 1.00000000
1 0 0 1 1
15.43433610 1.00000000
1 0 0 1 1
7.36393182 1.00000000
1 0 0 1 1
3.16988329 1.00000000
1 0 0 1 1
1.52437084 1.00000000
1 0 0 1 1
0.67496281 1.00000000
1 0 0 1 1
0.14718566 1.00000000
1 0 0 1 1
0.07008222 1.00000000
1 0 0 1 1
0.03120827 1.00000000
1 1 1 9 1
7709.05876270 0.00017711
1826.46663230 0.00155601
592.84368362 0.00866295
225.93763245 0.03556595
95.16475889 0.11098847
42.82313238 0.25177797
20.03628658 0.38166911
9.61593463 0.30963598
4.53935388 0.08755828
1 1 1 5 1
62.99751900 -0.00509104
22.26274873 -0.02454046
4.39000649 0.24345605
2.03289139 0.50781898
0.91592622 0.41214896
1 1 1 1 1
0.38036654 1.00000000
1 1 1 1 1
0.16000000 1.00000000
1 1 1 1 1
0.06700000 1.00000000
1 1 1 1 1
0.02800000 1.00000000
1 2 2 6 1
218.33430163 0.00093700
65.25629262 0.00800088
24.86694482 0.03630529
10.47339930 0.11057190
4.69470050 0.23219589
2.13159825 0.32922860
1 2 2 1 1
0.94748005 1.00000000
1 2 2 1 1
0.40346489 1.00000000
1 2 2 1 1
0.15687415 1.00000000
1 2 2 1 1
0.06200000 1.00000000
1 3 3 1 1
5.10300000 1.00000000
1 3 3 1 1
1.59800000 1.00000000
1 3 3 1 1
0.50500000 1.00000000
1 4 4 1 1
2.12800000 1.00000000
# COBALT
Co Ahlrichs-def2-QZVP
26
1 0 0 11 1
4658206.50320000 0.00000866
697560.87453000 0.00006734
158759.87124000 0.00035399
44969.09937900 0.00149264
14670.71424700 0.00540531
5295.89472500 0.01733523
2065.05811670 0.04948664
855.90627750 0.12289352
372.48747255 0.24903230
168.50576608 0.35838320
78.12876157 0.27777974
1 0 0 4 1
1534.51498850 0.00744644
475.52976096 0.07299360
182.54836839 0.33243105
78.91646718 0.61900490
1 0 0 1 1
35.50086552 1.00000000
1 0 0 1 1
16.79041449 1.00000000
1 0 0 1 1
8.02402325 1.00000000
1 0 0 1 1
3.45716830 1.00000000
1 0 0 1 1
1.65998354 1.00000000
1 0 0 1 1
0.73380022 1.00000000
1 0 0 1 1
0.15878613 1.00000000
1 0 0 1 1
0.07453566 1.00000000
1 0 0 1 1
0.03286735 1.00000000
1 1 1 9 1
8425.43313520 0.00017492
1995.87584520 0.00153789
647.76765681 0.00857525
246.88261214 0.03529527
104.00952246 0.11050008
46.82747814 0.25160925
21.93444454 0.38209003
10.54049953 0.30947120
4.98204194 0.08743687
1 1 1 5 1
69.27078713 -0.00611724
24.58397794 -0.02965504
4.85622589 0.29163333
2.24809161 0.60629408
1.01142860 0.49057440
1 1 1 1 1
0.41919905 1.00000000
1 1 1 1 1
0.17500000 1.00000000
1 1 1 1 1
0.07300000 1.00000000
1 1 1 1 1
0.03000000 1.00000000
1 2 2 6 1
237.58450966 0.00097593
71.08689630 0.00834326
27.11908068 0.03795847
11.44823905 0.11522936
5.13918067 0.23843468
2.33234921 0.33205700
1 2 2 1 1
1.03386621 1.00000000
1 2 2 1 1
0.43785146 1.00000000
1 2 2 1 1
0.16895005 1.00000000
1 2 2 1 1
0.06600000 1.00000000
1 3 3 1 1
5.97500000 1.00000000
1 3 3 1 1
1.90300000 1.00000000
1 3 3 1 1
0.59400000 1.00000000
1 4 4 1 1
2.50000000 1.00000000
# NICKEL
Ni Ahlrichs-def2-QZVP
26
1 0 0 11 1
5037649.95320000 0.00000861
754246.39418000 0.00006694
171644.16010000 0.00035191
48617.23028600 0.00148391
15860.96179500 0.00537363
5726.00186530 0.01723338
2232.95473170 0.04921148
925.49649101 0.12232505
402.75336913 0.24829252
182.19422856 0.35825476
84.49410979 0.27881866
1 0 0 4 1
1678.05645860 0.00824629
519.21358326 0.08150594
198.95881607 0.37495728
85.90118070 0.70841744
1 0 0 1 1
38.43576012 1.00000000
1 0 0 1 1
18.25234935 1.00000000
1 0 0 1 1
8.72836169 1.00000000
1 0 0 1 1
3.76162457 1.00000000
1 0 0 1 1
1.80282173 1.00000000
1 0 0 1 1
0.79507141 1.00000000
1 0 0 1 1
0.17031720 1.00000000
1 0 0 1 1
0.07897124 1.00000000
1 0 0 1 1
0.03450349 1.00000000
1 1 1 9 1
9156.57014530 0.00017346
2169.02395260 0.00152572
703.98918991 0.00851633
268.36293215 0.03511747
113.10288796 0.11020275
50.95553922 0.25162602
23.89670821 0.38246390
11.49824152 0.30907230
5.44109081 0.08719438
1 1 1 5 1
75.93856074 -0.00746355
27.03735018 -0.03645340
5.34046874 0.35633549
2.47001814 0.73774122
1.10950291 0.59439383
1 1 1 1 1
0.45899767 1.00000000
1 1 1 1 1
0.18700000 1.00000000
1 1 1 1 1
0.07620000 1.00000000
1 1 1 1 1
0.03100000 1.00000000
1 2 2 6 1
258.11131142 0.00237263
77.25489137 0.02033013
29.50024003 0.09274849
12.47744695 0.28082285
5.60704551 0.57392658
2.54277442 0.78766059
1 2 2 1 1
1.12382968 1.00000000
1 2 2 1 1
0.47361171 1.00000000
1 2 2 1 1
0.18161858 1.00000000
1 2 2 1 1
0.07100000 1.00000000
1 3 3 1 1
6.75800000 1.00000000
1 3 3 1 1
2.17400000 1.00000000
1 3 3 1 1
0.68100000 1.00000000
1 4 4 1 1
2.87200000 1.00000000
# COPPER
Cu Ahlrichs-def2-QZVP
26
1 0 0 11 1
5056467.88980000 0.00000935
759457.83835000 0.00007232
173524.88497000 0.00037814
49327.25998800 0.00158701
16144.14993000 0.00572207
5844.59646800 0.01826839
2284.68127390 0.05189372
948.88232514 0.12796192
413.66215455 0.25629891
187.38942059 0.36064416
86.87277165 0.26833665
1 0 0 4 1
1744.05982870 0.00885871
540.93295513 0.08652279
207.99736224 0.38932285
90.47579304 0.69777200
1 0 0 1 1
38.86968770 1.00000000
1 0 0 1 1
18.97482915 1.00000000
1 0 0 1 1
9.09536446 1.00000000
1 0 0 1 1
3.83300202 1.00000000
1 0 0 1 1
1.81988915 1.00000000
1 0 0 1 1
0.79068098 1.00000000
1 0 0 1 1
0.14914142 1.00000000
1 0 0 1 1
0.07244809 1.00000000
1 0 0 1 1
0.03095993 1.00000000
1 1 1 9 1
9720.46145550 0.00017829
2302.75574520 0.00156781
747.48498314 0.00874701
285.00132623 0.03604455
120.15121609 0.11287209
54.14526116 0.25647377
25.40603356 0.38512918
12.22433147 0.30316512
5.76387207 0.08167722
1 1 1 5 1
83.21083722 -0.00635304
29.69477913 -0.03138383
5.82485162 0.30930040
2.67461812 0.63583926
1.18418368 0.50946046
1 1 1 1 1
0.48043584 1.00000000
1 1 1 1 1
0.18700000 1.00000000
1 1 1 1 1
0.07620000 1.00000000
1 1 1 1 1
0.03100000 1.00000000
1 2 2 6 1
249.54025080 0.00124329
74.68391453 0.01045690
28.39271712 0.04645124
11.95596843 0.13541360
5.32107446 0.25852900
2.36611895 0.33168128
1 2 2 1 1
1.01318640 1.00000000
1 2 2 1 1
0.40710036 1.00000000
1 2 2 1 1
0.14742541 1.00000000
1 2 2 1 1
0.07100000 1.00000000
1 3 3 1 1
6.96200000 1.00000000
1 3 3 1 1
2.23300000 1.00000000
1 3 3 1 1
0.70400000 1.00000000
1 4 4 1 1
3.24500000 1.00000000
# ZINC
Zn Ahlrichs-def2-QZVP
26
1 0 0 11 1
5742307.15070000 0.00000869
861450.78790000 0.00006736
196346.05866000 0.00035350
55682.87073700 0.00148842
18183.90239400 0.00538409
6569.64480190 0.01725274
2563.56132760 0.04923868
1063.11471760 0.12235812
462.89771078 0.24835390
209.52821049 0.35830633
97.24078799 0.27880260
1 0 0 4 1
1929.26899920 0.00830770
598.07122307 0.08188259
229.69667336 0.37588060
99.41681923 0.71067260
1 0 0 1 1
44.24110142 1.00000000
1 0 0 1 1
21.19436711 1.00000000
1 0 0 1 1
10.15873160 1.00000000
1 0 0 1 1
4.37461762 1.00000000
1 0 0 1 1
2.09014891 1.00000000
1 0 0 1 1
0.91869136 1.00000000
1 0 0 1 1
0.19278661 1.00000000
1 0 0 1 1
0.08732992 1.00000000
1 0 0 1 1
0.03755222 1.00000000
1 1 1 9 1
10690.44510700 0.00017143
2532.31593400 0.00150880
821.94295003 0.00843688
313.42757800 0.03489810
132.18314247 0.10993617
59.62055439 0.25207277
28.01948887 0.38325658
13.51170485 0.30787091
6.40537113 0.08641170
1 1 1 5 1
89.98113192 -0.00962628
32.24176711 -0.04750941
6.38094486 0.45834100
2.94779284 0.94473799
1.32008550 0.75923465
1 1 1 1 1
0.54424674 1.00000000
1 1 1 1 1
0.25799972 1.00000000
1 1 1 1 1
0.09286319 1.00000000
1 1 1 1 1
0.03405934 1.00000000
1 2 2 6 1
305.22298937 0.00273598
91.46827320 0.02358523
34.98698597 0.10858422
14.84941519 0.32843594
6.68585457 0.66180236
3.03094126 0.89165339
1 2 2 1 1
1.33550507 1.00000000
1 2 2 1 1
0.55883176 1.00000000
1 2 2 1 1
0.21180799 1.00000000
1 2 2 1 1
0.08300000 1.00000000
1 3 3 1 1
8.02000000 1.00000000
1 3 3 1 1
2.61400000 1.00000000
1 3 3 1 1
0.83600000 1.00000000
1 4 4 1 1
3.61700000 1.00000000
# GALLIUM
Ga Ahlrichs-def2-QZVP
25
1 0 0 11 1
6623802.02740000 0.00000791
987904.07075000 0.00006184
224132.05899000 0.00032636
63315.19294300 0.00138104
20611.31270200 0.00501538
7429.16724820 0.01613094
2894.20717200 0.04624083
1198.99157860 0.11579100
521.82003812 0.23834841
236.27549237 0.35374256
109.98395671 0.29055722
1 0 0 4 1
2101.25872530 0.00830396
650.97022519 0.08225413
250.22438356 0.38021717
108.17616625 0.74503595
1 0 0 1 1
51.05748671 1.00000000
1 0 0 1 1
23.64747453 1.00000000
1 0 0 1 1
11.36170114 1.00000000
1 0 0 1 1
5.01781359 1.00000000
1 0 0 1 1
2.41026750 1.00000000
1 0 0 1 1
1.07410467 1.00000000
1 0 0 1 1
0.25745076 1.00000000
1 0 0 1 1
0.12175228 1.00000000
1 0 0 1 1
0.05236060 1.00000000
1 1 1 9 1
14711.75048300 0.00011131
3482.14517160 0.00098496
1130.21866550 0.00558542
431.54093448 0.02368241
182.41723648 0.07821159
82.70675360 0.19503830
39.22812877 0.34131988
19.20197994 0.35718665
9.50569667 0.16395955
1 1 1 2 1
92.61561302 -0.08584828
33.75014816 -0.39435020
1 1 1 4 1
7.34822830 0.37941607
3.78133848 0.71306292
2.31451831 0.43210001
0.80346860 0.25838123
1 1 1 1 1
1.54237101 1.00000000
1 1 1 1 1
0.32910240 1.00000000
1 1 1 1 1
0.11834089 1.00000000
1 1 1 1 1
0.04162788 1.00000000
1 2 2 7 1
363.49565218 0.00087402
109.01749589 0.00767519
41.86643071 0.03638898
17.87927989 0.11325183
8.12018937 0.23770881
3.73606114 0.33306060
1.68268125 0.33130614
1 2 2 1 1
0.72655790 1.00000000
1 2 2 1 1
0.28498585 1.00000000
1 2 2 1 1
0.11200000 1.00000000
1 3 3 1 1
0.18100000 1.00000000
1 3 3 1 1
0.47100000 1.00000000
1 4 4 1 1
0.40320000 1.00000000
# GERMANIUM
Ge Ahlrichs-def2-QZVP
25
1 0 0 11 1
7233056.03460000 0.00000766
1082886.17310000 0.00005960
246481.46959000 0.00031319
69862.42695500 0.00131941
22815.80966200 0.00477361
8246.53692970 0.01531925
3219.93672570 0.04390087
1336.57437060 0.11028574
582.87737501 0.22912630
264.59511360 0.34779259
123.77823320 0.29968722
1 0 0 4 1
2311.10558040 0.00750331
716.27089868 0.07477839
275.45330910 0.35092882
118.93292565 0.72055990
1 0 0 1 1
58.43569909 1.00000000
1 0 0 1 1
26.26157597 1.00000000
1 0 0 1 1
12.66488067 1.00000000
1 0 0 1 1
5.72695485 1.00000000
1 0 0 1 1
2.75550232 1.00000000
1 0 0 1 1
1.24328868 1.00000000
1 0 0 1 1
0.33107184 1.00000000
1 0 0 1 1
0.15964081 1.00000000
1 0 0 1 1
0.06846318 1.00000000
1 1 1 9 1
16555.71107400 0.00010199
3914.99037450 0.00090504
1269.47665180 0.00515585
484.35437789 0.02201034
204.64985822 0.07343480
92.79103209 0.18608955
44.05506026 0.33330982
21.60131993 0.36229776
10.73216923 0.17765186
1 1 1 2 1
100.88933962 -0.11146182
36.64025474 -0.52324324
1 1 1 4 1
8.03432241 0.31484763
4.56134383 0.38737745
3.17948822 0.50034354
0.92612041 0.22656708
1 1 1 1 1
1.79770409 1.00000000
1 1 1 1 1
0.41386865 1.00000000
1 1 1 1 1
0.15830799 1.00000000
1 1 1 1 1
0.05787704 1.00000000
1 2 2 7 1
420.99565921 0.00078212
126.36209818 0.00695601
48.66147355 0.03371219
20.88032553 0.10717291
9.54182294 0.23161030
4.43536539 0.33390954
2.02854219 0.33720676
1 2 2 1 1
0.89484935 1.00000000
1 2 2 1 1
0.35786074 1.00000000
1 2 2 1 1
0.14000000 1.00000000
1 3 3 1 1
0.54920000 1.00000000
1 3 3 1 1
0.21900000 1.00000000
1 4 4 1 1
0.46810000 1.00000000
# ARSENIC
As Ahlrichs-def2-QZVP
25
1 0 0 11 1
8217482.61980000 0.00000706
1230500.37200000 0.00005488
280225.86648000 0.00028809
79482.50941500 0.00121298
25963.78335100 0.00439146
9381.40101930 0.01412536
3660.49119720 0.04065792
1518.23560240 0.10300383
661.80098920 0.21730077
300.58642127 0.33995751
141.11137296 0.31088634
1 0 0 4 1
2577.08705800 0.00707530
798.07872277 0.07138362
306.57574948 0.34287025
132.27558802 0.74361403
1 0 0 1 1
67.44870223 1.00000000
1 0 0 1 1
29.20918044 1.00000000
1 0 0 1 1
14.15650933 1.00000000
1 0 0 1 1
6.55615067 1.00000000
1 0 0 1 1
3.13928472 1.00000000
1 0 0 1 1
1.42946310 1.00000000
1 0 0 1 1
0.41103391 1.00000000
1 0 0 1 1
0.20032453 1.00000000
1 0 0 1 1
0.08566993 1.00000000
1 1 1 10 1
25198.50427800 0.00005476
5972.56013810 0.00048572
1941.91231830 0.00279081
743.59381104 0.01220151
315.63828052 0.04266629
143.96878925 0.11870919
69.06868316 0.24909407
34.25430563 0.36061357
17.37174676 0.29392242
8.76345556 0.09782906
1 1 1 5 1
228.49024582 -0.00249001
86.31355549 -0.01948252
36.75136627 -0.06149507
8.53651495 0.47258065
4.19351286 1.02360651
1 1 1 1 1
2.04649804 1.00000000
1 1 1 1 1
0.98000000 1.00000000
1 1 1 1 1
0.40534341 1.00000000
1 1 1 1 1
0.16655070 1.00000000
1 1 1 1 1
0.06598171 1.00000000
1 2 2 7 1
479.32599612 0.00071723
143.96064855 0.00644192
55.54890922 0.03177650
23.92758101 0.10276249
10.98819417 0.22710953
5.14893563 0.33477474
2.38368109 0.34175986
1 2 2 1 1
1.06882047 1.00000000
1 2 2 1 1
0.43305694 1.00000000
1 2 2 1 1
0.17000000 1.00000000
1 3 3 1 1
0.26400000 1.00000000
1 3 3 1 1
0.64400000 1.00000000
1 4 4 1 1
0.54650000 1.00000000
# SELENIUM
Se Ahlrichs-def2-QZVP
25
1 0 0 11 1
9520446.77430000 0.00000633
1424984.08020000 0.00004927
324127.57682000 0.00025920
91774.87695000 0.00109431
29932.72572500 0.00397061
10804.61790500 0.01280119
4214.01347790 0.03698038
1747.81166330 0.09446135
762.12160878 0.20274705
346.45604141 0.32878956
163.11569304 0.32300253
1 0 0 4 1
2614.51530670 0.00791139
818.68552756 0.07718774
318.63398991 0.35672062
139.04844125 0.75846750
1 0 0 1 1
78.34873479 1.00000000
1 0 0 1 1
31.70429066 1.00000000
1 0 0 1 1
15.50585927 1.00000000
1 0 0 1 1
7.32274236 1.00000000
1 0 0 1 1
3.49694835 1.00000000
1 0 0 1 1
1.61215461 1.00000000
1 0 0 1 1
0.49587159 1.00000000
1 0 0 1 1
0.24092138 1.00000000
1 0 0 1 1
0.10231739 1.00000000
1 1 1 10 1
25360.21561500 0.00006053
5993.78966100 0.00053988
1943.07417550 0.00311305
742.35316156 0.01359967
314.62114597 0.04729896
143.34748044 0.12981488
68.67361755 0.26569982
34.01355412 0.36723195
17.19809962 0.27478356
8.58303296 0.07925617
1 1 1 5 1
236.58209146 -0.00122716
90.57618321 -0.00925846
39.08668930 -0.02842873
9.30843440 0.21201102
4.61699231 0.47117590
1 1 1 1 1
2.26534775 1.00000000
1 1 1 1 1
1.08000000 1.00000000
1 1 1 1 1
0.47939329 1.00000000
1 1 1 1 1
0.19619984 1.00000000
1 1 1 1 1
0.07625634 1.00000000
1 2 2 7 1
539.48700124 0.00066723
162.13394435 0.00603993
62.66179564 0.03023867
27.07727289 0.09926789
12.48300393 0.22358036
5.88646231 0.33574683
2.75191311 0.34554856
1 2 2 1 1
1.25007696 1.00000000
1 2 2 1 1
0.51172842 1.00000000
1 2 2 1 1
0.20000000 1.00000000
1 3 3 1 1
0.28400000 1.00000000
1 3 3 1 1
0.70970000 1.00000000
1 4 4 1 1
0.57300000 1.00000000
# BROMINE
Br Ahlrichs-def2-QZVP
25
1 0 0 11 1
10629044.26400000 0.00000593
1591918.27390000 0.00004612
362333.98437000 0.00024245
102643.11141000 0.00102314
33489.84666800 0.00371220
12091.24719000 0.01197811
4716.19087890 0.03468269
1956.15980800 0.08906833
853.08595848 0.19330125
387.96633666 0.32071145
182.85156613 0.32996798
1 0 0 4 1
3240.40864210 0.00659052
1000.46319350 0.06843961
383.37301682 0.34495479
166.03929698 0.82315542
1 0 0 1 1
87.91990699 1.00000000
1 0 0 1 1
35.67584007 1.00000000
1 0 0 1 1
17.54365784 1.00000000
1 0 0 1 1
8.44736604 1.00000000
1 0 0 1 1
3.96661806 1.00000000
1 0 0 1 1
1.83568160 1.00000000
1 0 0 1 1
0.59084779 1.00000000
1 0 0 1 1
0.28863218 1.00000000
1 0 0 1 1
0.12153381 1.00000000
1 1 1 10 1
26566.47657900 0.00006207
6290.50885660 0.00055132
2043.31784100 0.00316801
781.67221007 0.01381660
331.51078945 0.04801854
151.09198667 0.13162015
72.39527817 0.26860052
35.86951084 0.36827391
18.13990619 0.27108613
9.04666889 0.07621534
1 1 1 5 1
253.71822146 -0.00137292
97.25081806 -0.01039381
42.03489796 -0.03220421
9.96856736 0.24224770
4.93958547 0.53557868
1 1 1 1 1
2.43828455 1.00000000
1 1 1 1 1
1.18000000 1.00000000
1 1 1 1 1
0.51047565 1.00000000
1 1 1 1 1
0.21215852 1.00000000
1 1 1 1 1
0.08394360 1.00000000
1 2 2 7 1
601.44434484 0.00062784
180.85718640 0.00572052
69.98680634 0.02900252
30.32471030 0.09644699
14.02790924 0.22065826
6.65117021 0.33657642
3.13541683 0.34872041
1 2 2 1 1
1.43935918 1.00000000
1 2 2 1 1
0.59350441 1.00000000
1 2 2 1 1
0.23000000 1.00000000
1 3 3 1 1
0.34070000 1.00000000
1 3 3 1 1
0.82570000 1.00000000
1 4 4 1 1
0.64910000 1.00000000
# KRYPTON
Kr Ahlrichs-def2-QZVP
25
1 0 0 11 1
11713823.00800000 0.00000569
1755253.39790000 0.00004421
399717.41924000 0.00023228
113285.79260000 0.00097974
36977.20529300 0.00355376
13355.03658000 0.01146867
5210.90129880 0.03324163
2162.11370200 0.08562073
943.29291023 0.18708767
429.20724331 0.31497583
202.40720840 0.33406191
1 0 0 4 1
3260.49855210 0.00730915
1011.10697160 0.07404036
392.44359273 0.35414962
173.21702132 0.80188286
1 0 0 1 1
96.61998847 1.00000000
1 0 0 1 1
38.15828487 1.00000000
1 0 0 1 1
18.95951757 1.00000000
1 0 0 1 1
9.25059962 1.00000000
1 0 0 1 1
4.34865176 1.00000000
1 0 0 1 1
2.03803242 1.00000000
1 0 0 1 1
0.69110153 1.00000000
1 0 0 1 1
0.33506065 1.00000000
1 0 0 1 1
0.14074441 1.00000000
1 1 1 10 1
28609.33576700 0.00006053
6773.12363640 0.00053786
2199.80110790 0.00309354
841.50201590 0.01351432
356.92110288 0.04709009
162.71174351 0.12960370
78.00426499 0.26607436
38.68258000 0.36775851
19.58915869 0.27406904
9.79908634 0.07877335
1 1 1 5 1
261.37786869 -0.00163972
100.09932146 -0.01203480
44.01213936 -0.03489149
10.85401074 0.25212651
5.43519302 0.57400782
1 1 1 1 1
2.70628055 1.00000000
1 1 1 1 1
1.31956334 1.00000000
1 1 1 1 1
0.58004456 1.00000000
1 1 1 1 1
0.24329976 1.00000000
1 1 1 1 1
0.09682373 1.00000000
1 2 2 7 1
665.35057386 0.00059589
200.17995366 0.00545943
77.54508557 0.02798099
33.67785435 0.09411917
15.62492833 0.21825216
7.44278674 0.33739971
3.53360735 0.35141419
1 2 2 1 1
1.63637251 1.00000000
1 2 2 1 1
0.67845685 1.00000000
1 2 2 1 1
0.27000000 1.00000000
1 3 3 1 1
0.41300000 1.00000000
1 3 3 1 1
0.95570000 1.00000000
1 4 4 1 1
0.73950000 1.00000000
Reference in a new issue View git blame Copy permalink