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NWChem/contrib/basissets/Dyall_DMD/aug-cc-pvtz_fi_sf_lc
Huub Van Dam 97f303e6f8 HvD: In the CVS era the $Id: $ tags in the source code files would 
automatically be expanded to include useful information about the
checkin (including the file's revision number). With the switch over
to SVN this was lost because SVN only does this expansion if you 
explicitly ask for it (for every single file). 

I have added a script to the contrib directory that sets the appropriate
property to get SVN to do this expansion. This script will make it easy
to do this every time new source files are added. It is called
svn_expand_Id, the script contains some comments that explain the issue
and how it addresses this.  

This checkin sets this property for a subset of the relevant files
(trying to commit all files at once failed with svn crashing). 
In future the script will only affect those files for which the property
was not set before.
2010-10-29 18:04:21 +00:00

1010 lines
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# $Id$
basis "H_aug-cc-pvtz_fi_sf_lc" SPHERICAL
H s
3.3870000E+01 6.07012738588E-03
5.0950000E+00 4.53130251650E-02
1.1590000E+00 2.02830146038E-01
3.2580000E-01 5.03901158751E-01
1.0270000E-01 3.83405371683E-01
H s
3.2580000E-01 9.99993494248E-01
H s
1.0270000E-01 9.99997949180E-01
H s
2.5260000E-02 9.99999495578E-01
H p
1.4070000E+00 9.99953184141E-01
H p
3.8800000E-01 9.99987087462E-01
H p
1.0200000E-01 9.99996605289E-01
H d
1.0570000E+00 9.99950762484E-01
H d
2.4700000E-01 9.99988491778E-01
end
basis "He_aug-cc-pvtz_fi_sf_lc" SPHERICAL
He s
2.3400000E+02 2.59172921138E-03
3.5160000E+01 1.95443472567E-02
7.9890000E+00 9.10178868223E-02
2.2120000E+00 2.72061690221E-01
6.6690000E-01 4.78048506636E-01
2.0890000E-01 3.07703834943E-01
He s
6.6690000E-01 9.99986683475E-01
He s
2.0890000E-01 9.99995828517E-01
He s
5.1380000E-02 9.99998973985E-01
He p
3.0440000E+00 9.99898745699E-01
He p
7.5800000E-01 9.99974775667E-01
He p
1.9930000E-01 9.99993367119E-01
He d
1.9650000E+00 9.99908487020E-01
He d
4.5920000E-01 9.99978606120E-01
end
basis "B_aug-cc-pvtz_fi_sf_lc" SPHERICAL
B s
5.4730000E+03 5.66564608094E-04 -1.14573789902E-04
8.2090000E+02 4.32326129942E-03 -8.75506322305E-04
1.8680000E+02 2.20292033222E-02 -4.50274553786E-03
5.2830000E+01 8.45767133775E-02 -1.77235654371E-02
1.7080000E+01 2.38673661353E-01 -5.36906767285E-02
5.9990000E+00 4.34977314743E-01 -1.19055369568E-01
2.2080000E+00 3.41681662674E-01 -1.65664343342E-01
5.8790000E-01 3.68030922461E-02 1.20505687435E-01
2.4150000E-01 -9.52943253061E-03 5.95990136767E-01
8.6100000E-02 2.36363381703E-03 4.10657264069E-01
B s
5.8790000E-01 9.99988260830E-01
B s
8.6100000E-02 9.99998280663E-01
B s
2.9140000E-02 9.99999418098E-01
B p
1.2050000E+01 1.31332068582E-02
2.6130000E+00 7.98976642796E-02
7.4750000E-01 2.77228772684E-01
2.3850000E-01 5.04186429215E-01
7.6980000E-02 3.53811507902E-01
B p
2.3850000E-01 9.99992062565E-01
B p
7.6980000E-02 9.99997437980E-01
B p
2.0960000E-02 9.99999302410E-01
B d
6.6100000E-01 9.99969205960E-01
B d
1.9900000E-01 9.99990728079E-01
B d
6.0400000E-02 9.99997185709E-01
B f
4.9000000E-01 9.99970649925E-01
B f
1.6300000E-01 9.99990235556E-01
end
basis "C_aug-cc-pvtz_fi_sf_lc" SPHERICAL
C s
8.2360000E+03 5.47003359654E-04 -1.16967032797E-04
1.2350000E+03 4.15368806968E-03 -8.90821669354E-04
2.8080000E+02 2.12020589954E-02 -4.57976035274E-03
7.9270000E+01 8.20543376004E-02 -1.82393465515E-02
2.5590000E+01 2.35001240365E-01 -5.59821629688E-02
8.9970000E+00 4.34309703739E-01 -1.27311603051E-01
3.3190000E+00 3.45723770619E-01 -1.70627590451E-01
9.0590000E-01 3.92080166681E-02 1.42562513947E-01
3.6430000E-01 -8.95871007273E-03 6.00770434520E-01
1.2850000E-01 2.38162142817E-03 3.91570597233E-01
C s
9.0590000E-01 9.99981911646E-01
C s
1.2850000E-01 9.99997433986E-01
C s
4.4020000E-02 9.99999120957E-01
C p
1.8710000E+01 1.39581049960E-02
4.1330000E+00 8.64335078541E-02
1.2000000E+00 2.87330993313E-01
3.8270000E-01 4.89266069654E-01
1.2090000E-01 3.61115263215E-01
C p
3.8270000E-01 9.99987263832E-01
C p
1.2090000E-01 9.99995976283E-01
C p
3.5690000E-02 9.99998812170E-01
C d
1.0970000E+00 9.99948899714E-01
C d
3.1800000E-01 9.99985184016E-01
C d
1.0000000E-01 9.99995340625E-01
C f
7.6100000E-01 9.99954421606E-01
C f
2.6800000E-01 9.99983946132E-01
end
basis "N_aug-cc-pvtz_fi_sf_lc" SPHERICAL
N s
1.1420000E+04 5.44288408082E-04 -1.20660307517E-04
1.7120000E+03 4.10741635143E-03 -9.13998903142E-04
3.8930000E+02 2.09315740781E-02 -4.68659245952E-03
1.1000000E+02 8.10066368414E-02 -1.87061404381E-02
3.5570000E+01 2.33338983094E-01 -5.77445647613E-02
1.2540000E+01 4.33406812532E-01 -1.32887493796E-01
4.6440000E+00 3.46913372885E-01 -1.73196135724E-01
1.2930000E+00 4.09606202837E-02 1.55888214709E-01
5.1180000E-01 -8.47728363231E-03 6.03916716055E-01
1.7870000E-01 2.38188403090E-03 3.80262458079E-01
N s
1.2930000E+00 9.99974183412E-01
N s
1.7870000E-01 9.99996431563E-01
N s
5.7600000E-02 9.99998849778E-01
N p
2.6630000E+01 1.45739832863E-02
5.9480000E+00 9.12175799309E-02
1.7420000E+00 2.94451518218E-01
5.5500000E-01 4.80253005575E-01
1.7250000E-01 3.64461581040E-01
N p
5.5500000E-01 9.99981530310E-01
N p
1.7250000E-01 9.99994259019E-01
N p
4.9100000E-02 9.99998365864E-01
N d
1.6540000E+00 9.99922964618E-01
N d
4.6900000E-01 9.99978149599E-01
N d
1.5100000E-01 9.99992964436E-01
N f
1.0930000E+00 9.99934544366E-01
N f
3.6400000E-01 9.99978196182E-01
end
basis "O_aug-cc-pvtz_fi_sf_lc" SPHERICAL
O s
1.5330000E+04 5.35453971844E-04 -1.21812597899E-04
2.2990000E+03 4.00952206755E-03 -9.16138356323E-04
5.2240000E+02 2.04440250290E-02 -4.69612895229E-03
1.4730000E+02 7.95405658039E-02 -1.88698145551E-02
4.7550000E+01 2.31030906507E-01 -5.87113657741E-02
1.6760000E+01 4.32908214155E-01 -1.36812181278E-01
6.2070000E+00 3.49518651181E-01 -1.75492875454E-01
1.7520000E+00 4.25271937833E-02 1.62903816797E-01
6.8820000E-01 -8.11914417136E-03 6.04368685055E-01
2.3840000E-01 2.37238962625E-03 3.76126413647E-01
O s
1.7520000E+00 9.99965020586E-01
O s
2.3840000E-01 9.99995239453E-01
O s
7.3760000E-02 9.99998527079E-01
O p
3.4460000E+01 1.59703864466E-02
7.7490000E+00 9.97112885283E-02
2.2800000E+00 3.09578151784E-01
7.1560000E-01 4.87249233023E-01
2.1400000E-01 3.42104393512E-01
O p
7.1560000E-01 9.99976186448E-01
O p
2.1400000E-01 9.99992877909E-01
O p
5.9740000E-02 9.99998011749E-01
O d
2.3140000E+00 9.99892243201E-01
O d
6.4500000E-01 9.99969951229E-01
O d
2.1400000E-01 9.99990029229E-01
O f
1.4280000E+00 9.99914491917E-01
O f
5.0000000E-01 9.99970051043E-01
end
basis "F_aug-cc-pvtz_fi_sf_lc" SPHERICAL
F s
1.9500000E+04 5.41884875316E-04 -1.25669196147E-04
2.9230000E+03 4.02456661540E-03 -9.38031084524E-04
6.6450000E+02 2.04550618995E-02 -4.78931260093E-03
1.8750000E+02 7.94659205042E-02 -1.92488112446E-02
6.0620000E+01 2.30876417983E-01 -5.98945045692E-02
2.1420000E+01 4.32578139072E-01 -1.40249469981E-01
7.9500000E+00 3.49017067438E-01 -1.76109068983E-01
2.2570000E+00 4.30343508842E-02 1.73166348668E-01
8.8150000E-01 -7.84810532697E-03 6.05014057837E-01
3.0410000E-01 2.37153677024E-03 3.68108582192E-01
F s
2.2570000E+00 9.99954940548E-01
F s
3.0410000E-01 9.99993927551E-01
F s
9.1580000E-02 9.99998171233E-01
F p
4.3880000E+01 1.67627528323E-02
9.9260000E+00 1.04596246095E-01
2.9300000E+00 3.17267013940E-01
9.1320000E-01 4.87161074699E-01
2.6720000E-01 3.34673815814E-01
F p
9.1320000E-01 9.99969611865E-01
F p
2.6720000E-01 9.99991107457E-01
F p
7.3610000E-02 9.99997550138E-01
F d
3.1070000E+00 9.99855344683E-01
F d
8.5500000E-01 9.99960170052E-01
F d
2.9200000E-01 9.99986395295E-01
F f
1.9170000E+00 9.99885229269E-01
F f
7.2400000E-01 9.99956637110E-01
end
basis "Ne_aug-cc-pvtz_fi_sf_lc" SPHERICAL
Ne s
2.4350000E+04 5.44294166677E-04 -1.28142962673E-04
3.6500000E+03 4.00625748519E-03 -9.48315006442E-04
8.2960000E+02 2.03116140878E-02 -4.82726877952E-03
2.3400000E+02 7.89838154920E-02 -1.94393473216E-02
7.5610000E+01 2.30225064217E-01 -6.06763594800E-02
2.6730000E+01 4.32357964142E-01 -1.42813116429E-01
9.9270000E+00 3.49464604418E-01 -1.76851901532E-01
2.8360000E+00 4.36620694207E-02 1.79286770193E-01
1.1020000E+00 -7.59213015661E-03 6.05782628863E-01
3.7820000E-01 2.35906736708E-03 3.63354379061E-01
Ne s
2.8360000E+00 9.99943384810E-01
Ne s
3.7820000E-01 9.99992447939E-01
Ne s
1.1330000E-01 9.99997737511E-01
Ne p
5.4700000E+01 1.72796456551E-02
1.2430000E+01 1.07827567270E-01
3.6790000E+00 3.21701559014E-01
1.1430000E+00 4.85010329432E-01
3.3000000E-01 3.32635345260E-01
Ne p
1.1430000E+00 9.99961966516E-01
Ne p
3.3000000E-01 9.99989017570E-01
Ne p
9.1750000E-02 9.99996946418E-01
Ne d
4.0140000E+00 9.99813160074E-01
Ne d
1.0960000E+00 9.99948946283E-01
Ne d
3.8600000E-01 9.99982016131E-01
Ne f
2.5440000E+00 9.99847722231E-01
Ne f
1.0840000E+00 9.99935083149E-01
end
basis "Al_aug-cc-pvtz_fi_sf_lc" SPHERICAL
Al s
2.0550000E+05 8.92083861003E-05 -2.33024576732E-05 5.38200846714E-06
3.0780000E+04 5.89439969087E-04 -1.54266210616E-04 3.56085968975E-05
7.0060000E+03 2.92717196540E-03 -7.66198810025E-04 1.77064425043E-04
1.9850000E+03 1.18378535867E-02 -3.12530338252E-03 7.21562795888E-04
6.4910000E+02 4.05042440349E-02 -1.08430425076E-02 2.51124547833E-03
2.3500000E+02 1.15976347955E-01 -3.25756881492E-02 7.55179352812E-03
9.1620000E+01 2.61440791117E-01 -8.08495835413E-02 1.89492404179E-02
3.7670000E+01 3.95437260129E-01 -1.57066743121E-01 3.73660041954E-02
1.5910000E+01 2.82873113891E-01 -1.66773657628E-01 4.15079105359E-02
5.8500000E+00 4.40501574648E-02 1.30025270709E-01 -3.62503596460E-02
2.5420000E+00 -4.84268154198E-03 5.61965726270E-01 -1.75959157330E-01
1.0570000E+00 2.58458013980E-03 4.33689724091E-01 -2.74771737452E-01
2.9310000E-01 -1.07654252568E-03 3.48315451016E-02 1.12294248367E-01
1.4550000E-01 7.13669702185E-04 -1.10638599185E-02 6.52075285901E-01
5.6500000E-02 -1.76410426635E-04 2.11383966544E-03 3.92278846896E-01
Al s
2.9310000E-01 9.99994147198E-01
Al s
5.6500000E-02 9.99998871744E-01
Al s
2.2100000E-02 9.99999558680E-01
Al p
4.4440000E+02 1.70630830939E-03 -3.00262991427E-04
1.0510000E+02 1.32459549973E-02 -2.45368534605E-03
3.3470000E+01 6.15792743160E-02 -1.09211824636E-02
1.2330000E+01 1.88171865549E-01 -3.64576053549E-02
4.8690000E+00 3.60407361791E-01 -6.40294087954E-02
1.9610000E+00 4.08053488690E-01 -9.70583583136E-02
7.8340000E-01 1.88473600722E-01 1.48942156868E-02
1.8880000E-01 9.79135771783E-03 5.02691841287E-01
5.5570000E-02 -1.15585143149E-03 5.98641127804E-01
Al p
7.8340000E-01 9.99973930540E-01
Al p
5.5570000E-02 9.99998150532E-01
Al p
1.4600000E-02 9.99999514083E-01
Al d
3.3300000E-01 9.99984485208E-01
Al d
1.0900000E-01 9.99994921293E-01
Al d
3.5600000E-02 9.99998341235E-01
Al f
2.4400000E-01 9.99985383676E-01
Al f
8.5800000E-02 9.99994860058E-01
end
basis "Si_aug-cc-pvtz_fi_sf_lc" SPHERICAL
Si s
2.5490000E+05 8.61120573473E-05 -2.30586375019E-05 5.91792680834E-06
3.8190000E+04 5.54423224787E-04 -1.48619469748E-04 3.81235812131E-05
8.6900000E+03 2.72784147976E-03 -7.32342829460E-04 1.88056722475E-04
2.4620000E+03 1.09926895492E-02 -2.96985427765E-03 7.62038737630E-04
8.0480000E+02 3.76473858222E-02 -1.03311346081E-02 2.65871022208E-03
2.9130000E+02 1.08558619406E-01 -3.10841529596E-02 8.01014242947E-03
1.1360000E+02 2.48655453222E-01 -7.83762444024E-02 2.04167149102E-02
4.6750000E+01 3.89970935969E-01 -1.54593576454E-01 4.09151026447E-02
1.9820000E+01 2.99987245621E-01 -1.78729936768E-01 4.95192327300E-02
7.7080000E+00 5.53428725745E-02 8.34469437461E-02 -2.60549455924E-02
3.3400000E+00 -3.97075193283E-03 5.48621421973E-01 -1.91835843362E-01
1.4020000E+00 2.54799026145E-03 4.76629082038E-01 -3.17417328134E-01
4.3870000E-01 -1.02378661156E-03 4.62603863029E-02 1.00623620260E-01
2.0700000E-01 5.99650386791E-04 -1.03267050418E-02 6.81672116890E-01
7.9440000E-02 -1.51960411543E-04 2.11406889736E-03 3.90775656118E-01
Si s
4.3870000E-01 9.99991239907E-01
Si s
7.9440000E-02 9.99998413656E-01
Si s
3.3000000E-02 9.99999341017E-01
Si p
4.8150000E+02 2.02259091100E-03 -4.24173096878E-04
1.1390000E+02 1.55877416579E-02 -3.39456660379E-03
3.6230000E+01 7.18465370954E-02 -1.52727238805E-02
1.3340000E+01 2.13415139372E-01 -4.88161778785E-02
5.2520000E+00 3.90243996798E-01 -8.46273275699E-02
2.1200000E+00 3.93166775861E-01 -1.12377527172E-01
8.5610000E-01 1.32381900373E-01 6.57791488231E-02
2.5280000E-01 4.06220604690E-03 5.35323671925E-01
7.8890000E-02 4.41105422713E-04 5.38382610772E-01
Si p
8.5610000E-01 9.99971511657E-01
Si p
7.8890000E-02 9.99997374413E-01
Si p
2.3700000E-02 9.99999211218E-01
Si d
4.8100000E-01 9.99977590595E-01
Si d
1.5900000E-01 9.99992591706E-01
Si d
5.5600000E-02 9.99997409358E-01
Si f
3.3600000E-01 9.99979873213E-01
Si f
1.2500000E-01 9.99992511836E-01
end
basis "P_aug-cc-pvtz_fi_sf_lc" SPHERICAL
P s
3.1240000E+05 8.35898842972E-05 -2.28611718349E-05 6.30355861642E-06
4.6800000E+04 5.23787221185E-04 -1.43302126650E-04 3.94868580697E-05
1.0650000E+04 2.54960414472E-03 -6.99469786804E-04 1.92997097772E-04
3.0180000E+03 1.02276860276E-02 -2.81782829124E-03 7.76591140599E-04
9.8680000E+02 3.49987597902E-02 -9.80903906252E-03 2.71281704275E-03
3.5740000E+02 1.01429757848E-01 -2.95075948252E-02 8.16617871683E-03
1.3960000E+02 2.35276431606E-01 -7.52888081239E-02 2.10832599356E-02
5.7630000E+01 3.81518598942E-01 -1.50398394681E-01 4.27315062850E-02
2.4600000E+01 3.15738665129E-01 -1.87906206630E-01 5.60484567234E-02
1.0120000E+01 6.99611315091E-02 4.04256536633E-02 -1.41581553673E-02
4.2830000E+00 -1.78830971182E-03 5.30965072176E-01 -1.98690378098E-01
1.8050000E+00 2.13030452674E-03 5.15036026432E-01 -3.53660780666E-01
6.1580000E-01 -8.20676223067E-04 5.89371905137E-02 8.26138795557E-02
2.7820000E-01 4.25645573968E-04 -8.95428663571E-03 7.02966592067E-01
1.0550000E-01 -1.12598562707E-04 2.03457715611E-03 3.96970003919E-01
P s
6.1580000E-01 9.99987703761E-01
P s
1.0550000E-01 9.99997893267E-01
P s
4.0900000E-02 9.99999183261E-01
P p
5.0490000E+02 2.47035265631E-03 -5.83555384506E-04
1.1940000E+02 1.88440109051E-02 -4.50935899791E-03
3.7960000E+01 8.55320911446E-02 -2.06503722558E-02
1.3950000E+01 2.45007798372E-01 -6.15418537390E-02
5.4570000E+00 4.22481010457E-01 -1.08137386908E-01
2.1770000E+00 3.67646594036E-01 -1.04760051789E-01
8.0100000E-01 7.72098039081E-02 1.59102206215E-01
2.8770000E-01 -3.34305856826E-03 5.46204344712E-01
9.7140000E-02 1.97273861722E-03 4.51886865191E-01
P p
8.0100000E-01 9.99973344945E-01
P p
9.7140000E-02 9.99996767034E-01
P p
3.0700000E-02 9.99998978245E-01
P d
6.5200000E-01 9.99969625173E-01
P d
2.1600000E-01 9.99989936050E-01
P d
7.7500000E-02 9.99996388964E-01
P f
4.5200000E-01 9.99972925715E-01
P f
1.6500000E-01 9.99990115753E-01
end
basis "S_aug-cc-pvtz_fi_sf_lc" SPHERICAL
S s
3.7410000E+05 8.26854801216E-05 -2.30281776857E-05 6.69387888862E-06
5.6050000E+04 5.03731242518E-04 -1.40275841908E-04 4.07568608917E-05
1.2760000E+04 2.42678550789E-03 -6.78283545840E-04 1.97282874012E-04
3.6150000E+03 9.68195872875E-03 -2.71353205560E-03 7.88645549369E-04
1.1830000E+03 3.30542453883E-02 -9.43447400778E-03 2.75020455545E-03
4.2880000E+02 9.60489345879E-02 -2.83459458668E-02 8.27416722883E-03
1.6780000E+02 2.24721494201E-01 -7.29016888150E-02 2.15150029926E-02
6.9470000E+01 3.73516315749E-01 -1.46992499626E-01 4.40677110596E-02
2.9840000E+01 3.26453913141E-01 -1.93625756652E-01 6.08090524789E-02
1.2720000E+01 8.36271413885E-02 1.28093598642E-02 -5.18877448788E-03
5.2440000E+00 4.39383101699E-04 5.19561492860E-01 -2.06853299228E-01
2.2190000E+00 1.62116961654E-03 5.37438076571E-01 -3.80131155726E-01
7.7670000E-01 -6.10630804238E-04 6.69643613423E-02 8.95734669744E-02
3.4900000E-01 2.95540932240E-04 -8.84583450465E-03 7.14465083013E-01
1.3220000E-01 -8.26180550084E-05 2.18335696643E-03 3.88514819249E-01
S s
7.7670000E-01 9.99984491198E-01
S s
1.3220000E-01 9.99997360102E-01
S s
4.9700000E-02 9.99999007533E-01
S p
5.7440000E+02 2.58046276885E-03 -6.60500367833E-04
1.3580000E+02 1.96437731329E-02 -5.03181089808E-03
4.3190000E+01 8.92246017518E-02 -2.34455927188E-02
1.5870000E+01 2.55140475498E-01 -6.85962455485E-02
6.2080000E+00 4.33654297485E-01 -1.23781567564E-01
2.4830000E+00 3.54054040700E-01 -9.61115950645E-02
8.6880000E-01 6.18095011001E-02 2.29214778534E-01
3.2290000E-01 -4.78797089378E-03 5.62507572118E-01
1.0980000E-01 2.24665122760E-03 3.73184790971E-01
S p
8.6880000E-01 9.99971089108E-01
S p
1.0980000E-01 9.99996345699E-01
S p
3.5100000E-02 9.99998831806E-01
S d
8.1900000E-01 9.99961846750E-01
S d
2.6900000E-01 9.99987466825E-01
S d
1.0100000E-01 9.99995294033E-01
S f
5.5700000E-01 9.99966637488E-01
S f
2.1800000E-01 9.99986941041E-01
end
basis "Cl_aug-cc-pvtz_fi_sf_lc" SPHERICAL
Cl s
4.5610000E+05 7.97482049420E-05 -2.25636422063E-05 6.83088680068E-06
6.8330000E+04 4.71602478639E-04 -1.33367422660E-04 4.03569440151E-05
1.5550000E+04 2.24340138081E-03 -6.37282266881E-04 1.93052620643E-04
4.4050000E+03 8.91025483347E-03 -2.53426105824E-03 7.67076605589E-04
1.4390000E+03 3.04916931495E-02 -8.83816260718E-03 2.68327001558E-03
5.2040000E+02 8.93685911051E-02 -2.66699617963E-02 8.10679170899E-03
2.0310000E+02 2.12789994854E-01 -6.96699503722E-02 2.14103776862E-02
8.3960000E+01 3.64594299728E-01 -1.42554112889E-01 4.44804578443E-02
3.6200000E+01 3.37934385131E-01 -1.97927774627E-01 6.46759758629E-02
1.5830000E+01 1.00715429483E-01 -1.43764523474E-02 4.20941949979E-03
6.3340000E+00 3.06808721297E-03 5.03709091063E-01 -2.09302015056E-01
2.6940000E+00 1.03797142619E-03 5.58322322373E-01 -4.03267576201E-01
9.7680000E-01 -3.69847227406E-04 7.68004508801E-02 8.28537863837E-02
4.3130000E-01 1.52209732189E-04 -8.03622829406E-03 7.25626243546E-01
1.6250000E-01 -5.02832538486E-05 2.23586523406E-03 3.89483069932E-01
Cl s
9.7680000E-01 9.99980496119E-01
Cl s
1.6250000E-01 9.99996755053E-01
Cl s
5.9100000E-02 9.99998819824E-01
Cl p
6.6330000E+02 2.58550000680E-03 -7.01290350625E-04
1.5680000E+02 1.96381909904E-02 -5.31067013207E-03
4.9980000E+01 8.93214626998E-02 -2.49246799070E-02
1.8420000E+01 2.56637114777E-01 -7.29628215231E-02
7.2400000E+00 4.36602814659E-01 -1.33873113710E-01
2.9220000E+00 3.49295969097E-01 -9.40188081087E-02
1.0220000E+00 5.83462361044E-02 2.62772797913E-01
3.8180000E-01 -4.55240852739E-03 5.64046998881E-01
1.3010000E-01 2.26267179317E-03 3.41318671826E-01
Cl p
1.0220000E+00 9.99965992055E-01
Cl p
1.3010000E-01 9.99995670102E-01
Cl p
4.1900000E-02 9.99998605491E-01
Cl d
1.0460000E+00 9.99951274752E-01
Cl d
3.4400000E-01 9.99983972753E-01
Cl d
1.3500000E-01 9.99993709900E-01
Cl f
7.0600000E-01 9.99957714942E-01
Cl f
3.1200000E-01 9.99981310693E-01
end
basis "Ar_aug-cc-pvtz_fi_sf_lc" SPHERICAL
Ar s
5.4500000E+05 7.82575281365E-05 -2.24504592116E-05 7.02107589790E-06
8.1640000E+04 4.49054617425E-04 -1.28738854635E-04 4.02437108927E-05
1.8580000E+04 2.10968314209E-03 -6.07875797281E-04 1.90231605934E-04
5.2610000E+03 8.33225626215E-03 -2.40138334983E-03 7.50871355531E-04
1.7170000E+03 2.85296214654E-02 -8.38229500745E-03 2.62893149755E-03
6.1990000E+02 8.40811460413E-02 -2.53561163228E-02 7.96143695179E-03
2.4160000E+02 2.02776786788E-01 -6.69533287352E-02 2.12515684934E-02
9.9790000E+01 3.56127358147E-01 -1.38763185750E-01 4.47054517195E-02
4.3150000E+01 3.46323479589E-01 -2.00369350872E-01 6.75672459608E-02
1.9140000E+01 1.16472924169E-01 -3.54590879896E-02 1.20133477981E-02
7.4880000E+00 5.49760309978E-03 4.89697654897E-01 -2.10940220330E-01
3.2050000E+00 4.73922628074E-04 5.73103630006E-01 -4.22093673645E-01
1.1960000E+00 -1.44369090691E-04 8.52780171254E-02 7.83987074657E-02
5.2040000E-01 2.76709050933E-05 -7.00617291800E-03 7.33760256115E-01
1.9540000E-01 -2.25675983085E-05 2.24261211595E-03 3.90321947693E-01
Ar s
1.1960000E+00 9.99976119901E-01
Ar s
1.9540000E-01 9.99996098090E-01
Ar s
6.8500000E-02 9.99998632116E-01
Ar p
7.6180000E+02 2.57456377049E-03 -7.24960704636E-04
1.8020000E+02 1.95033189299E-02 -5.46545100919E-03
5.7500000E+01 8.90215865598E-02 -2.58304187081E-02
2.1240000E+01 2.57119449777E-01 -7.59131279855E-02
8.3880000E+00 4.38352584538E-01 -1.40959727039E-01
3.4160000E+00 3.46329584173E-01 -9.23189340628E-02
1.2060000E+00 5.64179518820E-02 2.83492068458E-01
4.5230000E-01 -5.20293999802E-03 5.61752068233E-01
1.5450000E-01 1.63421573855E-03 3.25011918489E-01
Ar p
1.2060000E+00 9.99959870645E-01
Ar p
1.5450000E-01 9.99994858061E-01
Ar p
4.8700000E-02 9.99998379176E-01
Ar d
1.2540000E+00 9.99941588714E-01
Ar d
4.1000000E-01 9.99980898081E-01
Ar d
1.6900000E-01 9.99992125796E-01
Ar f
8.9000000E-01 9.99946697704E-01
Ar f
4.0600000E-01 9.99975680694E-01
end
basis "Ga_aug-cc-pvtz_fi_sf_lc" SPHERICAL
Ga s
6.5581573E+06 4.38869157807E-05 -1.39403985994E-05 5.33693899523E-06 -1.25125552097E-06
9.8202534E+05 1.66255745817E-04 -5.29708413648E-05 2.02911377410E-05 -4.75925290574E-06
2.2346769E+05 5.97891250043E-04 -1.91110584779E-04 7.32082152540E-05 -1.71601404118E-05
6.3288291E+04 1.99318640422E-03 -6.38932072822E-04 2.44991220049E-04 -5.74910333945E-05
2.0642940E+04 6.28848903339E-03 -2.02672487676E-03 7.76961913815E-04 -1.82060944773E-04
7.4505224E+03 1.84937425776E-02 -6.01445560824E-03 2.31103147095E-03 -5.42732247212E-04
2.9050744E+03 5.00033316502E-02 -1.66442388770E-02 6.40444727935E-03 -1.50062976987E-03
1.2042100E+03 1.20187284030E-01 -4.19812241136E-02 1.62847799586E-02 -3.83179364122E-03
5.2430454E+02 2.40198390522E-01 -9.34376487772E-02 3.66566098756E-02 -8.60288369049E-03
2.3746563E+02 3.48705684716E-01 -1.67873507428E-01 6.80535647351E-02 -1.61350136223E-02
1.1057866E+02 2.82072699931E-01 -1.92329644725E-01 8.16373714436E-02 -1.92662967440E-02
5.1374624E+01 7.72485079612E-02 3.18377326994E-02 -1.52362962888E-02 3.30048915752E-03
2.4440846E+01 7.12180976288E-04 5.06759655883E-01 -3.14539807538E-01 7.97401820799E-02
1.1768591E+01 1.50892553636E-03 5.11803510773E-01 -4.70558109933E-01 1.22536427664E-01
5.3421190E+00 -7.05261616044E-04 1.01251670224E-01 1.20777983825E-01 -3.72254256980E-02
2.4950360E+00 2.90520965160E-04 -5.20909738823E-04 7.33492800663E-01 -2.62306624137E-01
1.0987730E+00 -1.21507462570E-04 1.95188185624E-03 4.04674591066E-01 -2.68296067428E-01
2.6018000E-01 4.76130663882E-05 -4.14236688554E-04 1.69336160386E-02 3.44853723017E-01
1.2707900E-01 -3.52194803601E-05 3.05957966739E-04 -6.70352617811E-03 5.68881063415E-01
5.4408000E-02 1.00847728587E-05 -8.82104692420E-05 1.51991592264E-03 2.63757951214E-01
Ga s
1.2707900E-01 9.99997462362E-01
Ga s
5.4408000E-02 9.99998913519E-01
Ga s
1.4398000E-02 9.99999712483E-01
Ga p
8.0501674E+03 5.56254633387E-04 -2.12191446311E-04 3.49749922324E-05
1.9075361E+03 3.33176609563E-03 -1.27277978289E-03 2.05039303622E-04
6.1862746E+02 1.65913106502E-02 -6.41360210347E-03 1.06435001588E-03
2.3532417E+02 6.26495063684E-02 -2.46359386695E-02 3.96738963101E-03
9.8899646E+01 1.76708709437E-01 -7.25380341438E-02 1.21755976930E-02
4.4248215E+01 3.42173084568E-01 -1.47428963156E-01 2.36409021340E-02
2.0617429E+01 3.86265003379E-01 -1.74634664331E-01 3.10086268238E-02
9.7805160E+00 1.80163711627E-01 4.26606813973E-02 -1.49208360314E-02
4.4412380E+00 2.12679997936E-02 4.27338722798E-01 -7.37766855153E-02
1.9640450E+00 1.11449707515E-03 4.91488312092E-01 -1.26371795143E-01
8.3357800E-01 2.75213746572E-04 1.75144123389E-01 2.02534186082E-02
1.9344500E-01 1.08496632167E-05 6.06833172939E-03 5.07020039509E-01
5.6117000E-02 -3.69258287299E-06 -7.05496389191E-04 5.99195086642E-01
Ga p
1.9344500E-01 9.99993561972E-01
Ga p
5.6117000E-02 9.99998132328E-01
Ga p
1.9300000E-02 9.99999357658E-01
Ga d
2.4414741E+02 2.11045785976E-03
7.3067595E+01 1.66137130664E-02
2.7592081E+01 7.01405402786E-02
1.1546518E+01 1.89939644250E-01
5.0486280E+00 3.23960410036E-01
2.1784650E+00 3.66700937960E-01
9.0025300E-01 2.77287228528E-01
3.3732700E-01 9.64225964536E-02
1.1690000E-01 3.76537827321E-03
Ga d
3.3732700E-01 9.99984283627E-01
Ga d
1.1690000E-01 9.99994553214E-01
Ga d
3.8700000E-02 9.99998196794E-01
Ga f
2.8810000E-01 9.99982742206E-01
Ga f
9.8000000E-02 9.99994129227E-01
end
basis "Ge_aug-cc-pvtz_fi_sf_lc" SPHERICAL
Ge s
7.4479668E+06 4.39921623534E-05 -1.40427136772E-05 5.43252555554E-06 -1.40322300252E-06
1.1153182E+06 1.63910511014E-04 -5.24779396277E-05 2.03102894738E-05 -5.24799383244E-06
2.5384265E+05 5.78426191585E-04 -1.85867399022E-04 7.19596715966E-05 -1.85844348929E-05
7.1915285E+04 1.89904527746E-03 -6.11797625307E-04 2.36981915143E-04 -6.12613439562E-05
2.3470181E+04 5.92603242867E-03 -1.92059157083E-03 7.44303786763E-04 -1.92176527204E-04
8.4774918E+03 1.73074515832E-02 -5.65289595337E-03 2.19368380595E-03 -5.67473562289E-04
3.3083908E+03 4.66695098896E-02 -1.55988462506E-02 6.06818209812E-03 -1.56682200387E-03
1.3726054E+03 1.12567219626E-01 -3.93051496973E-02 1.53860431406E-02 -3.98737282208E-03
5.9822007E+02 2.27896119439E-01 -8.82105360307E-02 3.49652389506E-02 -9.04382022841E-03
2.7138602E+02 3.41343008412E-01 -1.60803939434E-01 6.55684396924E-02 -1.71150725708E-02
1.2697795E+02 2.94530052458E-01 -1.96400638654E-01 8.41195249125E-02 -2.19036169689E-02
6.0222065E+01 9.40938950018E-02 -4.23387600552E-03 1.15484543152E-03 -6.27542666458E-04
2.8018582E+01 3.86068472059E-03 4.72492595981E-01 -2.87183632954E-01 7.99909722044E-02
1.3517522E+01 9.65630488838E-04 5.39483732506E-01 -4.90520594303E-01 1.41328847935E-01
6.3094060E+00 -4.54173951344E-04 1.27787567352E-01 4.46645525083E-02 -1.67130828645E-02
2.9045340E+00 1.65536594484E-04 1.89496723253E-03 7.31334410296E-01 -2.86249890853E-01
1.2875560E+00 -8.43531352770E-05 1.89142192476E-03 4.53667944102E-01 -3.23024127183E-01
3.3655200E-01 3.48678669852E-05 -4.14972117956E-04 2.29093760795E-02 3.30195998894E-01
1.6773200E-01 -2.45220440703E-05 2.86651426948E-04 -7.97422057941E-03 6.00941920538E-01
7.1069000E-02 6.68074193326E-06 -8.00647450497E-05 1.70482151734E-03 2.69577233812E-01
Ge s
3.3655200E-01 9.99993279554E-01
Ge s
7.1069000E-02 9.99998580816E-01
Ge s
2.7370000E-02 9.99999453443E-01
Ge p
6.9795982E+03 7.66787659378E-04 -2.96530182509E-04 5.81890062826E-05
1.6541648E+03 4.70244693312E-03 -1.83096936705E-03 3.58000335162E-04
5.3602865E+02 2.32197708716E-02 -9.11570152544E-03 1.79353830432E-03
2.0353713E+02 8.51643525011E-02 -3.43996579821E-02 6.74850232137E-03
8.5237530E+01 2.25875741353E-01 -9.50151683461E-02 1.88600654495E-02
3.7841962E+01 3.90351294419E-01 -1.75795846907E-01 3.48227134433E-02
1.7406512E+01 3.51154177619E-01 -1.42201646013E-01 2.83562452055E-02
7.8814920E+00 1.04166499502E-01 1.93428550475E-01 -4.85595772748E-02
3.5332130E+00 3.59351068238E-03 5.27453163692E-01 -1.24452243212E-01
1.5214730E+00 1.84765328876E-03 3.90624982066E-01 -1.17983831385E-01
5.6270400E-01 -3.93281628834E-04 5.51120029069E-02 1.44595245136E-01
1.9909300E-01 1.81263948746E-04 -2.99751428880E-03 5.53512958742E-01
6.7031000E-02 -5.83883186868E-05 1.27012842533E-03 4.62218067653E-01
Ge p
5.6270400E-01 9.99981273957E-01
Ge p
6.7031000E-02 9.99997769095E-01
Ge p
2.1368000E-02 9.99999288831E-01
Ge d
2.8223911E+02 1.91622886016E-03
8.4549957E+01 1.52961803453E-02
3.2073656E+01 6.59016551070E-02
1.3497495E+01 1.82861092892E-01
5.9585500E+00 3.21362981247E-01
2.6107880E+00 3.71738974246E-01
1.1039870E+00 2.78005438520E-01
4.2404900E-01 8.92596927401E-02
1.5200000E-01 3.02141507726E-03
Ge d
4.2404900E-01 9.99980243608E-01
Ge d
1.5200000E-01 9.99992917845E-01
Ge d
5.2800000E-02 9.99997539820E-01
Ge f
3.4580000E-01 9.99979286249E-01
Ge f
1.3230000E-01 9.99992074546E-01
end
basis "As_aug-cc-pvtz_fi_sf_lc" SPHERICAL
As s
8.4823396E+06 4.39431698463E-05 -1.40936310484E-05 5.50965370458E-06 -1.52916707058E-06
1.2701509E+06 1.61135733274E-04 -5.18324306011E-05 2.02692607928E-05 -5.62732052398E-06
2.8905696E+05 5.58202126029E-04 -1.80274651988E-04 7.05404399906E-05 -1.95760931823E-05
8.1879849E+04 1.80546172963E-03 -5.84484985564E-04 2.28733055111E-04 -6.35287351346E-05
2.6716564E+04 5.57635031509E-03 -1.81689943708E-03 7.11796017353E-04 -1.97497045738E-04
9.6475842E+03 1.61893464575E-02 -5.31035618565E-03 2.08145681458E-03 -5.78476409605E-04
3.7641195E+03 4.35746066348E-02 -1.46218864356E-02 5.75058002137E-03 -1.59571333891E-03
1.5615656E+03 1.05481087847E-01 -3.68303895729E-02 1.45514494041E-02 -4.05106552993E-03
6.8081467E+02 2.16109188024E-01 -8.32632133012E-02 3.33469292387E-02 -9.27015892274E-03
3.0924119E+02 3.33012996872E-01 -1.53842879182E-01 6.31236393878E-02 -1.76939803912E-02
1.4525736E+02 3.05104642415E-01 -1.98299595866E-01 8.56591715673E-02 -2.39901511928E-02
6.9739048E+01 1.12035971064E-01 -3.42513223181E-02 1.47679378167E-02 -4.48221689474E-03
3.1770325E+01 7.46364608771E-03 4.37523257782E-01 -2.62019193033E-01 7.82688104661E-02
1.5391757E+01 3.08221189757E-04 5.58611563256E-01 -5.01838078479E-01 1.55760553728E-01
7.3415260E+00 -1.44466151620E-04 1.55533802167E-01 -1.95553075609E-02 4.08255351901E-03
3.3237160E+00 2.06707719856E-05 4.99455227476E-03 7.22967839678E-01 -3.03629691066E-01
1.4858670E+00 -3.35669406504E-05 1.67752632117E-03 4.93687237537E-01 -3.70773238912E-01
4.2108600E-01 1.32382000801E-05 -3.58670482107E-04 2.89395791268E-02 3.11898849797E-01
2.1150000E-01 -8.58364863089E-06 2.28225418783E-04 -8.77634609644E-03 6.30868946725E-01
8.8974000E-02 2.36091469467E-06 -6.48291190023E-05 1.83231957446E-03 2.78153510378E-01
As s
4.2108600E-01 9.99991591613E-01
As s
8.8974000E-02 9.99998223272E-01
As s
3.3407000E-02 9.99999332889E-01
As p
7.4238614E+03 7.92771511290E-04 -3.11204261710E-04 6.87180375633E-05
1.7595166E+03 4.78397997168E-03 -1.89133271162E-03 4.18493968953E-04
5.7022916E+02 2.35131342473E-02 -9.37263991055E-03 2.07263200808E-03
2.1657997E+02 8.60058901181E-02 -3.52929902318E-02 7.84483012168E-03
9.0734252E+01 2.27658913490E-01 -9.73189709209E-02 2.16886769884E-02
4.0308791E+01 3.91797103709E-01 -1.79531249352E-01 4.05164085781E-02
1.8555502E+01 3.48933495252E-01 -1.41498864551E-01 3.08517532657E-02
8.3965430E+00 1.01825765377E-01 2.04327784521E-01 -5.62117684689E-02
3.7673670E+00 3.26884031161E-03 5.37678354534E-01 -1.51102862145E-01
1.6297010E+00 1.77371288780E-03 3.78600644595E-01 -1.18979538015E-01
5.6826300E-01 -4.25277272688E-04 4.53868407378E-02 2.17609950061E-01
2.2250300E-01 2.14186545989E-04 -4.67296419046E-03 5.48712502950E-01
8.0405000E-02 -7.00665481992E-05 1.70516613158E-03 3.97681397318E-01
As p
5.6826300E-01 9.99981088980E-01
As p
8.0405000E-02 9.99997323992E-01
As p
2.6799000E-02 9.99999108077E-01
As d
3.2101961E+02 1.77828171947E-03
9.6249305E+01 1.43336967001E-02
3.6644963E+01 6.27704167294E-02
1.5493965E+01 1.77524263093E-01
6.8911380E+00 3.19554108948E-01
3.0548310E+00 3.76080764390E-01
1.3142410E+00 2.77841192520E-01
5.1343000E-01 8.35187943297E-02
1.8770000E-01 2.53537412672E-03
As d
5.1343000E-01 9.99976079906E-01
As d
1.8770000E-01 9.99991254550E-01
As d
7.0000000E-02 9.99996738413E-01
As f
4.1580000E-01 9.99975093756E-01
As f
1.6900000E-01 9.99989876149E-01
end
basis "Se_aug-cc-pvtz_fi_sf_lc" SPHERICAL
Se s
9.5636000E+06 4.41237232215E-05 -1.42166116567E-05 5.61514455999E-06 -1.64887855321E-06
1.4321000E+06 1.59780385653E-04 -5.16328670030E-05 2.03980044842E-05 -5.99167513868E-06
3.2591000E+05 5.43859385964E-04 -1.76495123716E-04 6.97834428443E-05 -2.04900410647E-05
9.2312000E+04 1.73389229415E-03 -5.64025973460E-04 2.22970701462E-04 -6.55225164004E-05
3.0116000E+04 5.30040886264E-03 -1.73585487717E-03 6.87276510772E-04 -2.01763160567E-04
1.0872000E+04 1.52953081140E-02 -5.03939699904E-03 1.99496115190E-03 -5.86623355848E-04
4.2401000E+03 4.10806897561E-02 -1.38401926952E-02 5.50137303679E-03 -1.61516276449E-03
1.7584000E+03 9.97087899834E-02 -3.48495729295E-02 1.38981320612E-02 -4.09376998087E-03
7.6659000E+02 2.06257838895E-01 -7.92228185463E-02 3.20525490438E-02 -9.42716911199E-03
3.4843000E+02 3.25230018199E-01 -1.48055640611E-01 6.11745874509E-02 -1.81410308443E-02
1.6403000E+02 3.13060320571E-01 -1.98790923430E-01 8.65932787890E-02 -2.56623014401E-02
7.9142000E+01 1.28032737988E-01 -5.67290344757E-02 2.50466428813E-02 -7.82154185193E-03
3.5524000E+01 1.08766124914E-02 4.06629343357E-01 -2.41592130330E-01 7.63676571980E-02
1.7305000E+01 -3.13923118485E-04 5.69866497720E-01 -5.07122575044E-01 1.66652065935E-01
8.3784000E+00 1.48918759926E-04 1.81032143255E-01 -7.01287730631E-02 2.30840264605E-02
3.7405000E+00 -1.11412936233E-04 8.19346978666E-03 7.12713524622E-01 -3.18286975080E-01
1.6890000E+00 1.89310724573E-05 1.37218298354E-03 5.23904133090E-01 -4.10907714853E-01
5.0927000E-01 -1.09075210101E-05 -2.67227428594E-04 3.42785350205E-02 3.03337173468E-01
2.5520000E-01 7.76302808822E-06 1.49608415763E-04 -9.06466530961E-03 6.57989255255E-01
1.0651000E-01 -1.74437706974E-06 -4.70095844424E-05 1.90557843619E-03 2.77649788677E-01
Se s
5.0927000E-01 9.99989830823E-01
Se s
1.0651000E-01 9.99997873099E-01
Se s
3.9201000E-02 9.99999217188E-01
Se p
8.0043000E+03 8.02399911141E-04 -3.19613621090E-04 7.69972951718E-05
1.8969000E+03 4.75167660723E-03 -1.90589275952E-03 4.61233415417E-04
6.1471000E+02 2.32604404341E-02 -9.40951885557E-03 2.26894180664E-03
2.3350000E+02 8.50670154371E-02 -3.54142700960E-02 8.61503296480E-03
9.7856000E+01 2.25852539243E-01 -9.80038547916E-02 2.38100365309E-02
4.3514000E+01 3.90512936397E-01 -1.81591546190E-01 4.49771896423E-02
2.0063000E+01 3.50322864820E-01 -1.44711325645E-01 3.40280633465E-02
9.1127000E+00 1.04006994167E-01 2.03234964541E-01 -6.07249405172E-02
4.1063000E+00 3.57854365032E-03 5.41983910886E-01 -1.71692010609E-01
1.7949000E+00 1.72348215140E-03 3.76052890315E-01 -1.23714862302E-01
6.2432000E-01 -4.24015970749E-04 4.27024938808E-02 2.69875587987E-01
2.4615000E-01 2.05757564626E-04 -4.46083027021E-03 5.67377259722E-01
8.8917000E-02 -6.91606162773E-05 1.71379569613E-03 3.33868825976E-01
Se p
6.2432000E-01 9.99979223693E-01
Se p
8.8917000E-02 9.99997040704E-01
Se p
3.0251000E-02 9.99998993189E-01
Se d
3.6185000E+02 1.66488523066E-03
1.0855000E+02 1.35303290148E-02
4.1433000E+01 6.01695778687E-02
1.7579000E+01 1.73132892396E-01
7.8627000E+00 3.18150935719E-01
3.5180000E+00 3.79851587502E-01
1.5348000E+00 2.77311594956E-01
6.0813000E-01 7.91369090219E-02
2.2200000E-01 2.28901348385E-03
Se d
6.0813000E-01 9.99971668633E-01
Se d
2.2200000E-01 9.99989656511E-01
Se d
8.3700000E-02 9.99996100087E-01
Se f
4.6200000E-01 9.99972326817E-01
Se f
1.8800000E-01 9.99988738035E-01
end
basis "Br_aug-cc-pvtz_fi_sf_lc" SPHERICAL
Br s
1.0639000E+07 4.48033680690E-05 -1.45002167837E-05 5.78436805964E-06 -1.77789217935E-06
1.5934000E+06 1.60241390269E-04 -5.20155796209E-05 2.07533694755E-05 -6.38074638497E-06
3.6261000E+05 5.36759624424E-04 -1.75009715883E-04 6.98936282496E-05 -2.14810069449E-05
1.0270000E+05 1.68800608412E-03 -5.51731895282E-04 2.20270535836E-04 -6.77527479526E-05
3.3501000E+04 5.10825219804E-03 -1.68126905365E-03 6.72469010682E-04 -2.06638659445E-04
1.2093000E+04 1.46435709876E-02 -4.84693885215E-03 1.93754255825E-03 -5.96363714965E-04
4.7159000E+03 3.92075144515E-02 -1.32639373262E-02 5.32647916926E-03 -1.63685798648E-03
1.9556000E+03 9.52601830559E-02 -3.33616584603E-02 1.34292310753E-02 -4.14052945511E-03
8.5261000E+02 1.98439842472E-01 -7.61093556015E-02 3.10971613001E-02 -9.57316358588E-03
3.8767000E+02 3.18545002607E-01 -1.43559677242E-01 5.97685341902E-02 -1.85513381713E-02
1.8268000E+02 3.18786301334E-01 -1.98641138973E-01 8.72451068674E-02 -2.70661068000E-02
8.8245000E+01 1.41166036851E-01 -7.32199914617E-02 3.27437551382E-02 -1.06042796320E-02
3.9263000E+01 1.38787618691E-02 3.80741464200E-01 -2.25596015997E-01 7.46998616659E-02
1.9234000E+01 -8.38780921269E-04 5.76141893972E-01 -5.09370058554E-01 1.75322648278E-01
9.4057000E+00 3.96069442366E-04 2.03171083158E-01 -1.10252325213E-01 3.98213871495E-02
4.1601000E+00 -2.21565842032E-04 1.12013607679E-02 7.02131380581E-01 -3.30421332467E-01
1.8995000E+00 6.73752638030E-05 1.04153397585E-03 5.47305538950E-01 -4.45929257560E-01
6.0472000E-01 -3.35814759459E-05 -1.69492883372E-04 3.92562092270E-02 2.96261383821E-01
3.0114000E-01 2.19242670821E-05 7.11780874250E-05 -8.97143485386E-03 6.80840178683E-01
1.2515000E-01 -5.14252182673E-06 -3.09602673255E-05 1.94214379787E-03 2.78274090754E-01
Br s
6.0472000E-01 9.99987924991E-01
Br s
1.2515000E-01 9.99997500881E-01
Br s
4.1601000E-02 9.99999169263E-01
Br p
8.6765000E+03 8.04707026413E-04 -3.25045645230E-04 8.38412616925E-05
2.0559000E+03 4.66802041954E-03 -1.89811932249E-03 4.92214234133E-04
6.6623000E+02 2.27570039442E-02 -9.33623173874E-03 2.41002520620E-03
2.5310000E+02 8.32783115156E-02 -3.51354272725E-02 9.16172375615E-03
1.0612000E+02 2.22238106011E-01 -9.77905446427E-02 2.54374767312E-02
4.7242000E+01 3.87780617813E-01 -1.82686206074E-01 4.85650676135E-02
2.1825000E+01 3.53455062378E-01 -1.49869872192E-01 3.76938629370E-02
9.9684000E+00 1.08524453072E-01 1.95940742022E-01 -6.30859383918E-02
4.5171000E+00 4.22742811195E-03 5.43365597244E-01 -1.87896307162E-01
1.9982000E+00 1.69576884730E-03 3.79129745322E-01 -1.31854500146E-01
7.0988000E-01 -4.28610514927E-04 4.33944524214E-02 2.97724860042E-01
2.8145000E-01 1.98057355044E-04 -4.03660638273E-03 5.72347023518E-01
1.0204000E-01 -6.89772922894E-05 1.71242536713E-03 3.06360952826E-01
Br p
7.0988000E-01 9.99976376772E-01
Br p
1.0204000E-01 9.99996603958E-01
Br p
3.5142000E-02 9.99998830408E-01
Br d
4.0383000E+02 1.57821218892E-03
1.2117000E+02 1.29051969915E-02
4.6345000E+01 5.81344278616E-02
1.9721000E+01 1.69695114595E-01
8.8624000E+00 3.17171771559E-01
3.9962000E+00 3.83075081749E-01
1.7636000E+00 2.76409819956E-01
7.0619000E-01 7.53587311432E-02
2.6390000E-01 2.07166907996E-03
Br d
7.0619000E-01 9.99967101072E-01
Br d
2.6390000E-01 9.99987704426E-01
Br d
1.0470000E-01 9.99995121640E-01
Br f
5.5150000E-01 9.99966966861E-01
Br f
2.5800000E-01 9.99984545106E-01
end
basis "Kr_aug-cc-pvtz_fi_sf_lc" SPHERICAL
Kr s
1.1718113E+07 4.56884707557E-05 -1.48513659086E-05 5.98119366087E-06 -1.90947972750E-06
1.7546044E+06 1.62085692901E-04 -5.28471335084E-05 2.12864574452E-05 -6.79773874021E-06
3.9928132E+05 5.34765683171E-04 -1.75158285052E-04 7.06279386068E-05 -2.25463500490E-05
1.1308457E+05 1.66016211742E-03 -5.45200216218E-04 2.19739864782E-04 -7.02041684122E-05
3.6885925E+04 4.97499910891E-03 -1.64540895355E-03 6.64553467300E-04 -2.12107005562E-04
1.3312209E+04 1.41702369561E-02 -4.71231277407E-03 1.90156526007E-03 -6.07942033375E-04
5.1899883E+03 3.78169824706E-02 -1.28483149004E-02 5.21020312793E-03 -1.66306709966E-03
2.1516597E+03 9.18891510312E-02 -3.22693085285E-02 1.31085621418E-02 -4.19813305796E-03
9.3803251E+02 1.92359365704E-01 -7.37711779424E-02 3.04287501766E-02 -9.72970197696E-03
4.2655732E+02 3.13007093814E-01 -1.40144367418E-01 5.88076672934E-02 -1.89593589377E-02
2.0106660E+02 3.22813195617E-01 -1.98253611469E-01 8.77917817042E-02 -2.82928582300E-02
9.7097605E+01 1.51650477638E-01 -8.53641388156E-02 3.85604472369E-02 -1.29156407710E-02
4.2998724E+01 1.64509944876E-02 3.59433118528E-01 -2.13126321030E-01 7.33854224407E-02
2.1177075E+01 -1.25749980817E-03 5.79363579824E-01 -5.10324639812E-01 1.82579093587E-01
1.0426752E+01 5.92607083631E-04 2.22028504053E-01 -1.42506173512E-01 5.45392369319E-02
4.5850080E+00 -3.10321967038E-04 1.39182932461E-02 6.92522161538E-01 -3.41112016457E-01
2.1176030E+00 1.10023926275E-04 7.20670877954E-04 5.65432529848E-01 -4.76711778681E-01
7.0705700E-01 -5.34016037943E-05 -8.18111283046E-05 4.38877159416E-02 2.91262419686E-01
3.4922500E-01 3.32985700969E-05 2.90483132963E-06 -8.60639286599E-03 7.00136162394E-01
1.4482100E-01 -7.78501680731E-06 -1.84158877652E-05 1.95472891767E-03 2.79046580967E-01
Kr s
7.0705700E-01 9.99985881691E-01
Kr s
1.4482100E-01 9.99997108078E-01
Kr s
5.1985000E-02 9.99998961904E-01
Kr p
9.3663090E+03 8.10074991809E-04 -3.31715076226E-04 8.98586331389E-05
2.2195543E+03 4.60232426960E-03 -1.89663718807E-03 5.16751938679E-04
7.1945288E+02 2.23222091228E-02 -9.28484167319E-03 2.51696150549E-03
2.7346446E+02 8.16406820727E-02 -3.48986469188E-02 9.56396853311E-03
1.1475225E+02 2.18759561847E-01 -9.75820830287E-02 2.66637383495E-02
5.1155569E+01 3.84926100745E-01 -1.83671076198E-01 5.13709737943E-02
2.3682676E+01 3.56323728071E-01 -1.54882716272E-01 4.09435147800E-02
1.0875484E+01 1.13030990461E-01 1.88682147092E-01 -6.44091326650E-02
4.9551310E+00 4.91481607016E-03 5.44519041320E-01 -2.01170156590E-01
2.2172670E+00 1.66360778773E-03 3.82537247726E-01 -1.38997457091E-01
8.0641000E-01 -4.25840770874E-04 4.42014658020E-02 3.16399218374E-01
3.2215400E-01 2.04755519244E-04 -4.43819305083E-03 5.72477999333E-01
1.1761900E-01 -6.21635021533E-05 1.29874032003E-03 2.92147640495E-01
Kr p
8.0641000E-01 9.99973164942E-01
Kr p
1.1761900E-01 9.99996085477E-01
Kr p
4.0033000E-02 9.99998667627E-01
Kr d
4.4616133E+02 1.51553307959E-03
1.3396477E+02 1.24326980266E-02
5.1345907E+01 5.65533896976E-02
2.1916906E+01 1.66911854749E-01
9.8937250E+00 3.16320387247E-01
4.4925270E+00 3.85767780850E-01
2.0022930E+00 2.75372256548E-01
8.0840900E-01 7.22156240061E-02
3.0060000E-01 1.89834594828E-03
Kr d
8.0840900E-01 9.99962340032E-01
Kr d
3.0060000E-01 9.99985994639E-01
Kr d
1.2570000E-01 9.99994143204E-01
Kr f
6.6220000E-01 9.99960337720E-01
Kr f
3.2800000E-01 9.99980352371E-01
end
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