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Commit cdfd5b09 authored by Lauri Himanen's avatar Lauri Himanen
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Added profiling script.

parent 2091f384
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parser/parser-cp2k/cp2kparser/utils/baseclasses.py
View file @ cdfd5b09
......@@ -393,7 +393,9 @@ class MainParser(HierarchicalParser):
process just override this method.
"""
# Initialize the parser builder
parserBuilder = SimpleParserBuilder(self.root_matcher, self.backend.metaInfoEnv(), self.metainfo_to_keep, units=self.parser_context.units)
default_units = self.parser_context.default_units
metainfo_units = self.parser_context.metainfo_units
parserBuilder = SimpleParserBuilder(self.root_matcher, self.backend.metaInfoEnv(), self.metainfo_to_keep, default_units=default_units, metainfo_units=metainfo_units)
# Verify the metainfo
if not parserBuilder.verifyMetaInfo(sys.stderr):
......@@ -415,8 +417,9 @@ class MainParser(HierarchicalParser):
defaultDataCachingLevel=self.default_data_caching_level,
defaultSectionCachingLevel=self.default_section_caching_level,
onClose=onClose,
superBackend=self.backend)
self.caching_backend.units = self.parser_context.units
superBackend=self.backend,
default_units=default_units,
metainfo_units=metainfo_units)
# Compile the SimpleMatcher tree
parserBuilder.compile()
......@@ -452,10 +455,11 @@ class MainParser(HierarchicalParser):
class ParserContext(object):
"""Contains everything needed to instantiate a parser implementation.
"""
def __init__(self, files=None, metainfo_to_keep=None, backend=None, version_id=None, main_file=None, units=None):
def __init__(self, files=None, metainfo_to_keep=None, backend=None, version_id=None, main_file=None, default_units=None, metainfo_units=None):
self.files = files
self.version_id = version_id
self.metainfo_to_keep = metainfo_to_keep
self.backend = backend
self.main_file = main_file
self.units = units
self.default_units = default_units
self.metainfo_units = metainfo_units
test/unittests/cp2k_2.6.2/BASIS_SET 0 → 100644
View file @ cdfd5b09
################################################################################
#
# Basis set data base file for Quickstep
#
# History: - Creation (12.12.1999, Matthias Krack)
# - GTH PP basis sets for first-row transition metals added
# (18.03.03,MK)
# - GTH PP basis sets for PBE added
# (08.09.03,MK)
#
################################################################################
#
# Basis set format:
#
# Element symbol Name of the basis set Alias names
# nset (repeat the following block of lines nset times)
# n lmin lmax nexp nshell(lmin) nshell(lmin+1) ... nshell(lmax-1) nshell(lmax)
# a(1) c(1,l,1) c(1,l,2) ... c(1,l,nshell(l)-1) c(1,l,nshell(l)), l=lmin,lmax
# a(2) c(2,l,1) c(2,l,2) ... c(2,l,nshell(l)-1) c(2,l,nshell(l)), l=lmin,lmax
# . . . . .
# . . . . .
# . . . . .
# a(nexp-1) c(nexp-1,l,1) c(nexp-1,l,2) ... c(nexp-1,l,nshell(l)-1) c(nexp-1,l,nshell(l)), l=lmin,lmax
# a(nexp) c(nexp,l,1) c(nexp,l,2) ... c(nexp,l,nshell(l)-1) c(nexp,l,nshell(l)), l=lmin,lmax
#
#
# nset : Number of exponent sets
# n : Principle quantum number (only for orbital label printing)
# lmax : Maximum angular momentum quantum number l
# lmin : Minimum angular momentum quantum number l
# nshell(l): Number of shells for angular momentum quantum number l
# a : Exponent
# c : Contraction coefficient
#
################################################################################
#
# Roos Augmented Double Zeta ANO basis sets
#
# Elements Contraction Reference
#
# H: (8s,4p) -> [3s,2p] [1]
# He: (9s,4p) -> [3s,2p] [1]
# Li - Ne: (14s,9p,4d) -> [4s,3p,2d] [1]
# Na - Ar: (17s,12p,5d) -> [5s,4p,2d] [2]
# K - Ca: (17s,12p,4d) -> [6s,5p,3d] [2]
#
# Sc - Zn: (21s,15p,10d,6f) -> [6s,5p,4d,2f] [3]
#
# [1] P.-O. Widmark, P. A. Malmqvist and B. Roos,
# Theor. Chim. Acta, 77, 291 (1990)
# [2] P.-O. Widmark, B. J. Persson and B. Roos,
# Theor. Chim. Acta, 79, 419 (1991)
# [3] R. Pou-Amerigo, M. Merchan, I. Nebot-Gil, P.O. Widmark and B. Roos,
# Theor. Chim. Acta, 92, 149 (1995)
#
################################################################################
#
H DZ-ANO
2
1 0 0 8 3
188.6144500000 0.0009639000 -0.0013119000 0.0024224000
28.2765960000 0.0074920000 -0.0103451000 0.0203382000
6.4248300000 0.0375954000 -0.0504953000 0.0896394000
1.8150410000 0.1433950000 -0.2073855000 0.4422907000
0.5910630000 0.3486363000 -0.4350885000 0.5757144000
0.2121490000 0.4382974000 -0.0247297000 -0.9802890000
0.0798910000 0.1651066000 0.3225260000 -0.6721538000
0.0279620000 0.0210229000 0.7072754000 1.1417685000
2 1 1 4 2
2.3050000000 0.1127902000 -0.2108688000
0.8067500000 0.4185075000 -0.5943796000
0.2823620000 0.4700077000 0.0896889000
0.0988270000 0.1826260000 0.8611634000
#
O DZ-ANO
3
1 0 0 14 4
105374.9500000000 0.0000459000 -0.0000105000 0.0000090000 -0.0000109000
15679.2400000000 0.0003607000 -0.0000825000 0.0000705000 -0.0000822000
3534.5447000000 0.0019198000 -0.0004412000 0.0003757000 -0.0004675000
987.3651600000 0.0082067000 -0.0018864000 0.0016146000 -0.0018465000
315.9787500000 0.0297257000 -0.0069540000 0.0059340000 -0.0075585000
111.6542800000 0.0904558000 -0.0217208000 0.0187866000 -0.0210868000
42.6994510000 0.2174054000 -0.0568513000 0.0494683000 -0.0667511000
17.3955960000 0.3687657000 -0.1139635000 0.1030399000 -0.1093673000
7.4383090000 0.3372798000 -0.1620201000 0.1620586000 -0.2731431000
3.2228620000 0.0967505000 -0.0333800000 0.0009367000 0.2097137000
1.2538770000 0.0025674000 0.3655068000 -0.8224251000 1.2034807000
0.4951550000 0.0013746000 0.5520031000 -0.1017902000 -0.6774694000
0.1916650000 -0.0001410000 0.2236393000 0.4253939000 -1.4298840000
0.0670830000 0.0000683000 0.0065745000 0.6877028000 1.4891068000
2 1 1 9 3
200.0000000000 0.0008933000 -0.0008384000 0.0012618000
46.5333670000 0.0073690000 -0.0068491000 0.0111628000
14.6218090000 0.0349392000 -0.0328505000 0.0518316000
5.3130640000 0.1152985000 -0.1100060000 0.1978845000
2.1025250000 0.2583231000 -0.3135263000 0.5707652000
0.8502230000 0.3696231000 -0.3196011000 -0.1789291000
0.3375970000 0.3238789000 0.2217243000 -0.8982077000
0.1288920000 0.1467989000 0.5622616000 0.2666643000
0.0451120000 0.0336127000 0.3013251000 0.6258994000
3 2 2 4 2
3.7500000000 0.1284934000 -0.2182055000
1.3125000000 0.5211884000 -0.4817695000
0.4593750000 0.4345784000 0.1357595000
0.1607810000 0.1457409000 0.8297734000
#
Si DZ-ANO
4
1 0 0 17 5
250095.9700000000 0.0000681500 -0.0000182000 0.0000047000 -0.0000049000 0.0000068800
35803.2000000000 0.0004801700 -0.0001278000 0.0000330500 -0.0000348000 0.0000473500
10522.4830000000 0.0015962600 -0.0004265000 0.0001106400 -0.0001149000 0.0001652200
3701.7745000000 0.0054750700 -0.0014618000 0.0003777800 -0.0004007000 0.0005308800
1399.3933000000 0.0169370600 -0.0045845000 0.0011912000 -0.0012329000 0.0017985200
548.3889500000 0.0504178400 -0.0138701000 0.0035922800 -0.0038201000 0.0050352300
219.3626900000 0.1345026700 -0.0391782000 0.0102427300 -0.0106138000 0.0155996000
88.8822590000 0.2947640100 -0.0963506000 0.0253036400 -0.0270878000 0.0356862000
36.3233770000 0.4127972600 -0.1817620000 0.0493252100 -0.0512202000 0.0786378100
14.9334630000 0.2188576000 -0.1452339000 0.0404961600 -0.0466301000 0.0494893100
6.1663485000 0.0135263100 0.2298980700 -0.0698564000 0.0919014000 -0.1113745000
2.5545565000 0.0047876100 0.6237984700 -0.2541120000 0.2690132700 -0.5522929000
1.0609507000 -0.0023509000 0.3154358200 -0.2861133000 0.4607770300 -0.3884090000
0.4415024000 0.0015770000 -0.0027626000 0.2463941500 -1.0562010000 2.9534782000
0.1840168000 -0.0009118000 0.0090372200 0.6801918100 -0.7847112000 -2.8556020000
0.0767962000 0.0004164400 -0.0039062000 0.2896670600 1.2042630000 0.0921528600
0.0307185000 -0.0001140000 0.0011114400 0.0241482300 0.2967985900 1.0348260000
2 1 1 12 4
843.5338200000 0.0007436900 -0.0001574000 0.0001660200 -0.0001925000
204.9072600000 0.0055201500 -0.0011656000 0.0011978900 -0.0011519000
72.2487870000 0.0241128700 -0.0051529000 0.0054575000 -0.0064766000
27.9613650000 0.0888357300 -0.0191723000 0.0196283200 -0.0182754000
11.2322820000 0.2349425100 -0.0523132000 0.0558657900 -0.0680060000
4.5969373000 0.3973225000 -0.0900087000 0.0919795600 -0.0775832000
1.9014833000 0.3618118500 -0.0925012000 0.1150392100 -0.2143299000
0.7917828000 0.1052477300 0.0387090900 -0.0648366000 0.2557204800
0.3311662000 0.0025655500 0.3415276900 -0.6831822000 1.0777334000
0.1389423000 0.0017732900 0.4611056100 -0.1636095000 -1.2446840000
0.0584257000 -0.0004541000 0.2585592100 0.6175016400 -0.3835503000
0.0233703000 0.0001788100 0.0756656000 0.4409777500 1.0225198000
3 2 2 5 2
2.0105333000 0.0222105100 -0.0019527000
0.7910981000 0.1035698000 0.1535609200
0.3112787000 0.5081316400 0.4895933200
0.1224809000 0.3511753500 0.1138756000
0.0489924000 0.2507112700 -0.9848990000
4 3 3 2 1
0.8000000000 0.7000000000
0.3000000000 0.4000000000
#
################################################################################
#
# DZVP basis sets for allelectron calculations
#
# Segmented contraction
#
################################################################################
#
H (41) DZV-ALLELECTRON DZV-ALL
2
1 0 0 4 1
50.9991800000 0.0096604760
7.4832180000 0.0737288600
1.7774680000 0.2958581000
0.5193295000 0.7159053000
2 0 0 1 1
0.1541100000 1.0000000000
#
H (41/1) DZVP-ALLELECTRON DZVP-ALL
3
1 0 0 4 1
50.9991800000 0.0096604760
7.4832180000 0.0737288600
1.7774680000 0.2958581000
0.5193295000 0.7159053000
2 0 0 1 1
0.1541100000 1.0000000000
2 1 1 1 1
0.7000000000 1.0000000000
#
He (51) DZV-ALLELECTRON DZV-ALL
2
1 0 0 5 1
221.3880300000 0.0027491019
33.2619660000 0.0208657650
7.5616549000 0.0970588380
2.0855990000 0.2807288500
0.6143391600 0.4742218300
2 0 0 1 1
0.1829212000 0.3055012900
#
He (51/1) DZVP-ALLELECTRON DZVP-ALL
3
1 0 0 5 1
221.3880300000 0.0027491019
33.2619660000 0.0208657650
7.5616549000 0.0970588380
2.0855990000 0.2807288500
0.6143391600 0.4742218300
2 0 0 1 1
0.1829212000 0.3055012900
2 1 1 1 1
0.7000000000 1.0000000000
#
Li (6111/311) DZVP-ALLELECTRON DZVP-ALL
7
1 0 0 6 1
605.7054000000 0.0022800000
90.8609100000 0.0174600000
20.6312700000 0.0834000000
5.7384460000 0.2607400000
1.7515260000 0.4726300000
0.5463901000 0.3090700000
2 0 0 1 1
0.8427234000 1.0000000000
3 0 0 1 1
0.0674483300 1.0000000000
4 0 0 1 1
0.0253733200 1.0000000000
2 1 1 3 1
2.7700000000 0.0119900000
0.6300000000 0.0543800000
0.1850000000 0.1724600000
3 1 1 1 1
0.0544000000 1.0000000000
4 1 1 1 1
0.0160000000 1.0000000000
#
Li (621/1/1) DZVP-MONTREAL-ALLELECTRON DZVP-MONTREAL-ALL
5
1 0 0 6 1
605.7054000000 -0.0022870220
90.8609100000 -0.0174528000
20.6312700000 -0.0836970200
5.7384460000 -0.2597485000
1.7515260000 -0.4794613000
0.5463901000 -0.3233006000
2 0 0 2 1
0.8427234000 0.0748609200
0.0674483300 -0.6546490000
3 0 0 1 1
0.0253733200 1.0000000000
2 1 1 1 1
0.0773000000 1.0000000000
3 2 2 1 1
0.1220000000 1.0000000000
#
Be (621/1/1) DZVP-ALLELECTRON DZVP-ALL
5
1 0 0 6 1
1203.4140000000 0.0020504250
180.2457000000 0.0157077700
40.8000500000 0.0768315300
11.3365400000 0.2480252000
3.5034830000 0.4798452000
1.1091220000 0.3371459000
2 0 0 2 1
1.9593420000 -0.0750455400
0.1652013000 0.5813557000
3 0 0 1 1
0.0552207800 1.0000000000
2 1 1 1 1
0.1500000000 1.0000000000
3 2 2 1 1
0.2500000000 1.0000000000
#
B (621/41/1) DZVP-ALLELECTRON DZVP-ALL
6
1 0 0 6 1
1915.1670000000 -0.0020395200
287.1831000000 -0.0155965800
65.1571700000 -0.0762442400
18.1958300000 -0.2479244000
5.7015380000 -0.4790823000
1.8438370000 -0.3352953000
2 0 0 2 1
3.4914300000 0.0774223700
0.3050560000 -0.5741239000
3 0 0 1 1
0.0964865000 1.0000000000
2 1 1 4 1
11.6874200000 0.0150861200
2.6307750000 0.0888157000
0.7442269000 0.2903682000
0.2304761000 0.4994433000
3 1 1 1 1
0.0699380500 1.0000000000
3 2 2 1 1
0.4000000000 1.0000000000
#
C (621/41/1) DZVP-ALLELECTRON DZVP-ALL
6
1 0 0 6 1
2808.0640000000 0.0020178300
421.1383000000 0.0154332000
95.5866200000 0.0755815500
26.7390000000 0.2478282000
8.4328270000 0.4793725000
2.7605820000 0.3338344000
2 0 0 2 1
5.4470040000 -0.0778407700
0.4792422000 0.5689560000
3 0 0 1 1
0.1461565000 1.0000000000
2 1 1 4 1
18.1308500000 0.0158547300
4.0998830000 0.0956827700
1.1858370000 0.3049119000
0.3685974000 0.4935017000
3 1 1 1 1
0.1097200000 1.0000000000
3 2 2 1 1
0.6000000000 1.0000000000
#
N (621/41/1) DZVP-ALLELECTRON DZVP-ALL
6
1 0 0 6 1
3845.4150000000 0.0020186080
577.5332000000 0.0154077600
131.3198000000 0.0753714000
36.8237800000 0.2482122000
11.6701200000 0.4798274000
3.8542600000 0.3318012000
2 0 0 2 1
7.8295610000 -0.0776668700
0.6877351000 0.5654598000
3 0 0 1 1
0.2040388000 1.0000000000
2 1 1 4 1
26.8098400000 0.0154663100
6.0681540000 0.0964396800
1.7676260000 0.3083610000
0.5466728000 0.4911597000
3 1 1 1 1
0.1587289000 1.0000000000
3 2 2 1 1
0.7000000000 1.0000000000
#
O (621/41/1) DZVP-ALLELECTRON DZVP-ALL
6
1 0 0 6 1
5222.9020000000 -0.0019363720
782.5399000000 -0.0148506700
177.2674000000 -0.0733187000
49.5166900000 -0.2451162000
15.6664400000 -0.4802847000
5.1793600000 -0.3359427000
2 0 0 2 1
10.6014400000 0.0788058200
0.9423171000 -0.5676952000
3 0 0 1 1
0.2774746000 1.0000000000
2 1 1 4 1
33.4241300000 0.0175603300
7.6221710000 0.1076300000
2.2382090000 0.3235255000
0.6867300000 0.4832229000
3 1 1 1 1
0.1938135000 1.0000000000
3 2 2 1 1
0.8000000000 1.0000000000
#
F (621/41/1) DZVP-ALLELECTRON DZVP-ALL
6
1 0 0 6 1
6384.7140000000 -0.0020301590
958.8865000000 -0.0154981000
218.1901000000 -0.0757786900
61.3647300000 -0.2502724000
19.6029000000 -0.4801086000
6.5648830000 -0.3271614000
2 0 0 2 1
13.8106900000 0.0790706600
1.2298670000 -0.5681216000
3 0 0 1 1
0.3584713000 1.0000000000
2 1 1 4 1
42.4699100000 0.0183170400
9.7138810000 0.1124513000
2.8640390000 0.3297771000
0.8746054000 0.4799772000
3 1 1 1 1
0.2425071000 1.0000000000
3 2 2 1 1
1.0000000000 1.0000000000
#
Ne (621/41/1) DZVP-ALLELECTRON DZVP-ALL
6
1 0 0 6 1
7883.8260000000 0.0020374790
1184.4060000000 0.0155468100
269.6731000000 0.0759637700
75.9416500000 0.2511027000
24.3210900000 0.4804765000
8.1832560000 0.3251142000
2 0 0 2 1
17.4495200000 -0.0790099700
1.5516320000 0.5676274000
3 0 0 1 1
0.4476986000 1.0000000000
2 1 1 4 1
52.9038100000 0.0187910600
12.1233600000 0.1157605000
3.5859220000 0.3342627000
1.0921630000 0.4778038000
3 1 1 1 1
0.2994419000 1.0000000000
3 2 2 1 1
1.2000000000 1.0000000000
#
Na (6321/521/1) DZVP-ALLELECTRON DZVP-ALL
8
1 0 0 6 1
9911.9960000000 0.0019500000
1487.4550000000 0.0148800000
337.9539000000 0.0732600000
94.9139500000 0.2450700000
30.3415000000 0.4787800000
10.1908400000 0.3327300000
2 0 0 3 1
21.2296500000 -0.0917500000
1.9804180000 0.5721000000
0.6188824000 0.4550100000
3 0 0 2 1
0.6991738000 -0.1150200000
0.0618270500 0.6934500000
4 0 0 1 1
0.0237274100 1.0000000000
2 1 1 5 1
73.0853100000 -0.0165900000
16.8645600000 -0.1059900000
5.0553910000 -0.3220200000
1.5920210000 -0.4903600000
0.4702690000 -0.3121800000
3 1 1 2 1
0.1700000000 0.0412900000
0.0647000000 0.4041200000
4 1 1 1 1
0.0170000000 1.0000000000
3 2 2 1 1
0.1169000000 1.0000000000
#
Na (6321/411/1) DZVP-MONTREAL-ALLELECTRON DZVP-MONTREAL-ALL
8
1 0 0 6 1
9911.9960000000 0.0019504590
1487.4550000000 0.0149171200
337.9539000000 0.0734165800
94.9139500000 0.2456910000
30.3415000000 0.4795611000
10.1908400000 0.3337213000
2 0 0 3 1
21.2296500000 0.0823028800
1.9804180000 -0.5608480000
0.6188824000 -0.5224378000
3 0 0 2 1
0.6991738000 0.0920975500
0.0618270500 -0.6708252000
4 0 0 1 1
0.0237274100 1.0000000000
2 1 1 4 1
73.0853100000 0.0167176300
16.8645600000 0.1065395000
5.0553910000 0.3242217000
1.5920210000 0.4891362000
3 1 1 1 1
0.4702690000 1.0000000000
4 1 1 1 1
0.0647000000 1.0000000000
3 2 2 1 1
0.1169000000 1.0000000000
#
Mg (6321/411/1) DZVP-ALLELECTRON DZVP-ALL
8
1 0 0 6 1
12436.6700000000 -0.0018333240
1862.2230000000 -0.0140828100
421.3745000000 -0.0700956200
117.6930000000 -0.2387718000
37.4314500000 -0.4787377000
12.5054900000 -0.3447773000
2 0 0 3 1
25.4514000000 0.0852139700
2.4528770000 -0.5646916000
0.8051333000 -0.5157275000
3 0 0 2 1
1.0820080000 -0.1113334000
0.1083340000 0.6481452000
4 0 0 1 1
0.0399073500 1.0000000000
2 1 1 4 1
92.4632200000 0.0162715700
21.5017700000 0.1045630000
6.5374420000 0.3224328000
2.1180810000 0.4940399000
3 1 1 1 1
0.6583148000 1.0000000000
4 1 1 1 1
0.1061000000 1.0000000000
3 2 2 1 1
0.1870000000 1.0000000000
#
Al (6321/521/1) DZVP-ALLELECTRON DZVP-ALL
8
1 0 0 6 1
14724.4500000000 0.0018181970
2205.4630000000 0.0139580500
499.3021000000 0.0695009200
139.5901000000 0.2371061000
44.4922800000 0.4776104000
14.9056900000 0.3476339000
2 0 0 3 1
30.0750700000 -0.0878851200
2.9838330000 0.5677370000
1.0209900000 0.5105008000
3 0 0 2 1
1.4927790000 0.1341424000
0.1692291000 -0.6656758000
4 0 0 1 1
0.0617449100 1.0000000000
2 1 1 5 1
127.9161000000 0.0133024200
29.7767800000 0.0896709600
9.0917390000 0.2981308000
3.0009870000 0.4962628000
0.9695584000 0.3301450000
3 1 1 2 1
0.3756001000 0.2050982000
0.1250989000 0.5518101000
4 1 1 1 1
0.0417398100 1.0000000000
3 2 2 1 1
0.3000000000 1.0000000000
#
Si (6321/521/1) DZVP-ALLELECTRON DZVP-ALL
8
1 0 0 6 1
17268.5800000000 -0.0017973950
2586.6510000000 -0.0137970400
585.6364000000 -0.0687807200
163.7736000000 -0.2352508000
52.2670300000 -0.4766194000
17.5416800000 -0.3507726000
2 0 0 3 1
35.1241400000 0.0902137000
3.5654230000 -0.5722548000
1.2591470000 -0.5045537000
3 0 0 2 1
1.9470140000 -0.1508352000
0.2367573000 0.6745594000
4 0 0 1 1
0.0858966400 1.0000000000
2 1 1 5 1
159.6817000000 -0.0123932000
37.2581700000 -0.0850800400
11.4382500000 -0.2905513000
3.8278340000 -0.4985588000
1.2679000000 -0.3325624000
3 1 1 2 1
0.5344095000 -0.2264369000
0.1829031000 -0.5553035000
4 1 1 1 1
0.0617872600 1.0000000000
3 2 2 1 1
0.4500000000 1.0000000000
#
P (6321/521/1) DZVP-ALLELECTRON DZVP-ALL
8
1 0 0 6 1
20024.9400000000 -0.0017787230
2999.4410000000 -0.0136540700
679.0868000000 -0.0681441600
189.9439000000 -0.2336137000
60.6834800000 -0.4757401000
20.3982300000 -0.3535470000
2 0 0 3 1
40.5941600000 -0.0922427200
4.1972190000 0.5774677000
1.5192950000 0.4983773000
3 0 0 2 1
2.4458590000 0.1631695000
0.3116159000 -0.6787174000
4 0 0 1 1
0.1120101000 1.0000000000
2 1 1 5 1
195.3994000000 -0.0116298200
45.6667500000 -0.0811413200
14.0730700000 -0.2837707000
4.7572430000 -0.5004074000
1.6035060000 -0.3357758000
3 1 1 2 1
0.7039432000 -0.2471697000
0.2451145000 -0.5552025000
4 1 1 1 1
0.0831324000 1.0000000000
3 2 2 1 1
0.5500000000 1.0000000000
#
S (6321/521/1) DZVP-ALLELECTRON DZVP-ALL
8
1 0 0 6 1
23050.0700000000 -0.0017566500
3451.8660000000 -0.0134893800
781.2787000000 -0.0674324900
218.4765000000 -0.2318604000
69.8326300000 -0.4749416000
23.4948000000 -0.3564992000
2 0 0 3 1
46.4823800000 -0.0940421700
4.8807490000 0.5828881000