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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.
1326 lines
52 KiB
Text
1326 lines
52 KiB
Text
# $Id$
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basis "H_aug-cc-pvqz_pt_sf_sc" SPHERICAL
|
|
H s
|
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8.2640000E+01 2.00645661753E-03
|
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1.2410000E+01 1.53442991775E-02
|
|
2.8240000E+00 7.55822820001E-02
|
|
7.9770000E-01 2.56879137655E-01
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|
2.5810000E-01 4.97363572854E-01
|
|
8.9890000E-02 2.96122517852E-01
|
|
H s
|
|
7.9770000E-01 9.99952215495E-01
|
|
H s
|
|
2.5810000E-01 9.99984538213E-01
|
|
H s
|
|
8.9890000E-02 9.99994614939E-01
|
|
H s
|
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2.3630000E-02 9.99998584383E-01
|
|
H p
|
|
2.2920000E+00 9.99771242425E-01
|
|
H p
|
|
8.3800000E-01 9.99916340853E-01
|
|
H p
|
|
2.9200000E-01 9.99970846343E-01
|
|
H p
|
|
8.4800000E-02 9.99991533157E-01
|
|
H d
|
|
2.0620000E+00 9.99711906690E-01
|
|
H d
|
|
6.6200000E-01 9.99907477191E-01
|
|
H d
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|
1.9000000E-01 9.99973442098E-01
|
|
H f
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1.3970000E+00 9.99749034995E-01
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H f
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3.6000000E-01 9.99935306804E-01
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end
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basis "He_aug-cc-pvqz_pt_sf_sc" SPHERICAL
|
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He s
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5.2850000E+02 9.40032963885E-04
|
|
7.9310000E+01 7.21553958110E-03
|
|
1.8050000E+01 3.59809309851E-02
|
|
5.0850000E+00 1.27791395942E-01
|
|
1.6090000E+00 3.08472162337E-01
|
|
5.3630000E-01 4.53034923429E-01
|
|
1.8330000E-01 2.38860752322E-01
|
|
He s
|
|
1.6090000E+00 9.99903624377E-01
|
|
He s
|
|
5.3630000E-01 9.99967873234E-01
|
|
He s
|
|
1.8330000E-01 9.99989019111E-01
|
|
He s
|
|
4.8190000E-02 9.99997113058E-01
|
|
He p
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5.9940000E+00 9.99402137374E-01
|
|
He p
|
|
1.7450000E+00 9.99825820463E-01
|
|
He p
|
|
5.6000000E-01 9.99944091454E-01
|
|
He p
|
|
1.6260000E-01 9.99983765445E-01
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He d
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4.2990000E+00 9.99399686220E-01
|
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He d
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1.2230000E+00 9.99829093476E-01
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|
He d
|
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3.5100000E-01 9.99950939672E-01
|
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He f
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2.6800000E+00 9.99518740591E-01
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He f
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6.9060000E-01 9.99875909581E-01
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end
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basis "B_aug-cc-pvqz_pt_sf_sc" SPHERICAL
|
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B s
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|
2.3870000E+04 8.86767312948E-05 -1.78757891295E-05
|
|
3.5750000E+03 6.88587934789E-04 -1.39640257396E-04
|
|
8.1280000E+02 3.60700933312E-03 -7.27040776911E-04
|
|
2.2970000E+02 1.49710142135E-02 -3.06917636004E-03
|
|
7.4690000E+01 5.14840549848E-02 -1.05954027008E-02
|
|
2.6810000E+01 1.43370744270E-01 -3.13944371516E-02
|
|
1.0320000E+01 3.00954699239E-01 -7.10323870627E-02
|
|
4.1780000E+00 4.03392809374E-01 -1.32125324165E-01
|
|
1.7270000E+00 2.25167443306E-01 -1.22847666111E-01
|
|
4.7040000E-01 1.53870728617E-02 2.62202001405E-01
|
|
1.8960000E-01 -3.94924767038E-03 5.86558025206E-01
|
|
7.3940000E-02 1.12234808679E-03 2.90186023377E-01
|
|
B s
|
|
4.7040000E-01 9.99971820747E-01
|
|
B s
|
|
1.8960000E-01 9.99988641707E-01
|
|
B s
|
|
7.3940000E-02 9.99995570452E-01
|
|
B s
|
|
2.7210000E-02 9.99998369914E-01
|
|
B p
|
|
2.2260000E+01 5.09744011478E-03
|
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5.0580000E+00 3.32046320822E-02
|
|
1.4870000E+00 1.32288803781E-01
|
|
5.0710000E-01 3.31740207310E-01
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1.8120000E-01 4.72009395228E-01
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6.4630000E-02 2.58103106863E-01
|
|
B p
|
|
5.0710000E-01 9.99949372354E-01
|
|
B p
|
|
1.8120000E-01 9.99981908413E-01
|
|
B p
|
|
6.4630000E-02 9.99993547005E-01
|
|
B p
|
|
1.8780000E-02 9.99998124892E-01
|
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B d
|
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1.1100000E+00 9.99844880294E-01
|
|
B d
|
|
4.0200000E-01 9.99943811938E-01
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|
B d
|
|
1.4500000E-01 9.99979731908E-01
|
|
B d
|
|
4.6600000E-02 9.99993486100E-01
|
|
B f
|
|
8.8200000E-01 9.99841527269E-01
|
|
B f
|
|
3.1100000E-01 9.99944111419E-01
|
|
B f
|
|
1.1300000E-01 9.99979691972E-01
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|
B g
|
|
6.7300000E-01 9.99852205190E-01
|
|
B g
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|
2.7300000E-01 9.99940038503E-01
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end
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basis "C_aug-cc-pvqz_pt_sf_sc" SPHERICAL
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C s
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|
3.3980000E+04 9.10481699957E-05 -1.94189283491E-05
|
|
5.0890000E+03 7.06441864379E-04 -1.51588526906E-04
|
|
1.1570000E+03 3.70377287969E-03 -7.89989328128E-04
|
|
3.2660000E+02 1.53935691321E-02 -3.34132523808E-03
|
|
1.0610000E+02 5.30042970565E-02 -1.15635471859E-02
|
|
3.8110000E+01 1.47152452518E-01 -3.42947001060E-02
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1.4750000E+01 3.05667113615E-01 -7.74109455225E-02
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6.0350000E+00 3.99197268315E-01 -1.41942201429E-01
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|
2.5300000E+00 2.16765201448E-01 -1.18008895783E-01
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7.3550000E-01 1.57890452580E-02 2.76872983527E-01
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2.9050000E-01 -3.07128040262E-03 5.87267412186E-01
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|
1.1110000E-01 9.77802156046E-04 2.81886460559E-01
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C s
|
|
7.3550000E-01 9.99955941170E-01
|
|
C s
|
|
2.9050000E-01 9.99982597311E-01
|
|
C s
|
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1.1110000E-01 9.99993344322E-01
|
|
C s
|
|
4.1450000E-02 9.99997516833E-01
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C p
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3.4510000E+01 5.33913621683E-03
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7.9150000E+00 3.59136814148E-02
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2.3680000E+00 1.41633466205E-01
|
|
8.1320000E-01 3.36806778602E-01
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|
2.8900000E-01 4.54916318866E-01
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1.0070000E-01 2.69056052506E-01
|
|
C p
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8.1320000E-01 9.99918816338E-01
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C p
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|
2.8900000E-01 9.99971145852E-01
|
|
C p
|
|
1.0070000E-01 9.99989945651E-01
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|
C p
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|
3.2180000E-02 9.99996786964E-01
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C d
|
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1.8480000E+00 9.99741792508E-01
|
|
C d
|
|
6.4900000E-01 9.99909293820E-01
|
|
C d
|
|
2.2800000E-01 9.99968130809E-01
|
|
C d
|
|
7.6600000E-02 9.99989292680E-01
|
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C f
|
|
1.4190000E+00 9.99745084525E-01
|
|
C f
|
|
4.8500000E-01 9.99912847260E-01
|
|
C f
|
|
1.8700000E-01 9.99966393679E-01
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C g
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1.0110000E+00 9.99778006751E-01
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C g
|
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4.2400000E-01 9.99906878304E-01
|
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end
|
|
basis "N_aug-cc-pvqz_pt_sf_sc" SPHERICAL
|
|
N s
|
|
4.5840000E+04 9.28545698982E-05 -2.05364701384E-05
|
|
6.8680000E+03 7.20179280065E-04 -1.60270463303E-04
|
|
1.5630000E+03 3.76344881171E-03 -8.32447568430E-04
|
|
4.4240000E+02 1.55782724576E-02 -3.50865155636E-03
|
|
1.4430000E+02 5.32515090671E-02 -1.20584774250E-02
|
|
5.2180000E+01 1.46944141420E-01 -3.56363706499E-02
|
|
2.0340000E+01 3.04722083258E-01 -8.05493176321E-02
|
|
8.3810000E+00 3.97517490426E-01 -1.47624276577E-01
|
|
3.5290000E+00 2.17220278605E-01 -1.16506849861E-01
|
|
1.0540000E+00 1.67614943625E-02 2.85669072257E-01
|
|
4.1180000E-01 -2.72587477344E-03 5.87037539377E-01
|
|
1.5520000E-01 9.55660706009E-04 2.77289495604E-01
|
|
N s
|
|
1.0540000E+00 9.99936864063E-01
|
|
N s
|
|
4.1180000E-01 9.99975331023E-01
|
|
N s
|
|
1.5520000E-01 9.99990702461E-01
|
|
N s
|
|
5.4640000E-02 9.99996726657E-01
|
|
N p
|
|
4.9330000E+01 5.47820114974E-03
|
|
1.1370000E+01 3.76869946828E-02
|
|
3.4350000E+00 1.47857372769E-01
|
|
1.1820000E+00 3.40896772571E-01
|
|
4.1730000E-01 4.44850432557E-01
|
|
1.4280000E-01 2.74628319796E-01
|
|
N p
|
|
1.1820000E+00 9.99882005651E-01
|
|
N p
|
|
4.1730000E-01 9.99958337127E-01
|
|
N p
|
|
1.4280000E-01 9.99985742298E-01
|
|
N p
|
|
4.4020000E-02 9.99995604799E-01
|
|
N d
|
|
2.8370000E+00 9.99603701085E-01
|
|
N d
|
|
9.6800000E-01 9.99864719813E-01
|
|
N d
|
|
3.3500000E-01 9.99953175860E-01
|
|
N d
|
|
1.1100000E-01 9.99984484299E-01
|
|
N f
|
|
2.0270000E+00 9.99635929172E-01
|
|
N f
|
|
6.8500000E-01 9.99876915603E-01
|
|
N f
|
|
2.4500000E-01 9.99955971119E-01
|
|
N g
|
|
1.4270000E+00 9.99686711626E-01
|
|
N g
|
|
5.5900000E-01 9.99877234976E-01
|
|
end
|
|
basis "O_aug-cc-pvqz_pt_sf_sc" SPHERICAL
|
|
O s
|
|
6.1420000E+04 9.06048982491E-05 -2.05620435897E-05
|
|
9.1990000E+03 7.02990261875E-04 -1.60532585716E-04
|
|
2.0910000E+03 3.68223758878E-03 -8.35766184030E-04
|
|
5.9090000E+02 1.52768537930E-02 -3.53081567111E-03
|
|
1.9230000E+02 5.25567800525E-02 -1.22163196781E-02
|
|
6.9320000E+01 1.46115137937E-01 -3.64035389615E-02
|
|
2.6970000E+01 3.05315537977E-01 -8.31839020330E-02
|
|
1.1100000E+01 3.98167456209E-01 -1.52346154462E-01
|
|
4.6820000E+00 2.16515305174E-01 -1.14793160978E-01
|
|
1.4280000E+00 1.74987891014E-02 2.91247093411E-01
|
|
5.5470000E-01 -2.49017035931E-03 5.86276417560E-01
|
|
2.0670000E-01 9.51932623591E-04 2.75219658904E-01
|
|
O s
|
|
1.4280000E+00 9.99914464289E-01
|
|
O s
|
|
5.5470000E-01 9.99966771055E-01
|
|
O s
|
|
2.0670000E-01 9.99987617325E-01
|
|
O s
|
|
6.9590000E-02 9.99995831047E-01
|
|
O p
|
|
6.3420000E+01 6.04552635576E-03
|
|
1.4660000E+01 4.17772103626E-02
|
|
4.4590000E+00 1.60910823623E-01
|
|
1.5310000E+00 3.54945782862E-01
|
|
5.3020000E-01 4.45436597687E-01
|
|
1.7500000E-01 2.51170756917E-01
|
|
O p
|
|
1.5310000E+00 9.99847175541E-01
|
|
O p
|
|
5.3020000E-01 9.99947066316E-01
|
|
O p
|
|
1.7500000E-01 9.99982527423E-01
|
|
O p
|
|
5.3480000E-02 9.99994660269E-01
|
|
O d
|
|
3.7750000E+00 9.99472791337E-01
|
|
O d
|
|
1.3000000E+00 9.99818336578E-01
|
|
O d
|
|
4.4400000E-01 9.99937942171E-01
|
|
O d
|
|
1.5400000E-01 9.99978473935E-01
|
|
O f
|
|
2.6660000E+00 9.99521252561E-01
|
|
O f
|
|
8.5900000E-01 9.99845658680E-01
|
|
O f
|
|
3.2400000E-01 9.99941775475E-01
|
|
O g
|
|
1.8460000E+00 9.99594787140E-01
|
|
O g
|
|
7.1400000E-01 9.99843203777E-01
|
|
end
|
|
basis "F_aug-cc-pvqz_pt_sf_sc" SPHERICAL
|
|
F s
|
|
7.4530000E+04 9.60639686976E-05 -2.22249763001E-05
|
|
1.1170000E+04 7.44225245752E-04 -1.73250442513E-04
|
|
2.5430000E+03 3.88321001472E-03 -8.98685040729E-04
|
|
7.2100000E+02 1.60023696915E-02 -3.77262312987E-03
|
|
2.3590000E+02 5.44617372062E-02 -1.29247680320E-02
|
|
8.5600000E+01 1.49757209564E-01 -3.81945664776E-02
|
|
3.3550000E+01 3.08307889629E-01 -8.63574046496E-02
|
|
1.3930000E+01 3.94374682157E-01 -1.55909094108E-01
|
|
5.9150000E+00 2.10476242797E-01 -1.09992590503E-01
|
|
1.8430000E+00 1.70798481238E-02 3.00118246978E-01
|
|
7.1240000E-01 -2.00418399063E-03 5.84661339613E-01
|
|
2.6370000E-01 8.65108969862E-04 2.69935143624E-01
|
|
F s
|
|
1.8430000E+00 9.99889610947E-01
|
|
F s
|
|
7.1240000E-01 9.99957324833E-01
|
|
F s
|
|
2.6370000E-01 9.99984202748E-01
|
|
F s
|
|
8.5940000E-02 9.99994851571E-01
|
|
F p
|
|
8.0390000E+01 6.36717924499E-03
|
|
1.8630000E+01 4.42548083276E-02
|
|
5.6940000E+00 1.68539279200E-01
|
|
1.9530000E+00 3.61439423403E-01
|
|
6.7020000E-01 4.42001625558E-01
|
|
2.1660000E-01 2.43496057196E-01
|
|
F p
|
|
1.9530000E+00 9.99805065631E-01
|
|
F p
|
|
6.7020000E-01 9.99933090718E-01
|
|
F p
|
|
2.1660000E-01 9.99978374096E-01
|
|
F p
|
|
6.5680000E-02 9.99993442169E-01
|
|
F d
|
|
5.0140000E+00 9.99299963711E-01
|
|
F d
|
|
1.7250000E+00 9.99758971263E-01
|
|
F d
|
|
5.8600000E-01 9.99918097646E-01
|
|
F d
|
|
2.0700000E-01 9.99971065983E-01
|
|
F f
|
|
3.5620000E+00 9.99360530339E-01
|
|
F f
|
|
1.1480000E+00 9.99793750881E-01
|
|
F f
|
|
4.6000000E-01 9.99917339030E-01
|
|
F g
|
|
2.3760000E+00 9.99478552038E-01
|
|
F g
|
|
9.2400000E-01 9.99797103353E-01
|
|
end
|
|
basis "Ne_aug-cc-pvqz_pt_sf_sc" SPHERICAL
|
|
Ne s
|
|
9.9920000E+04 8.72075071007E-05 -2.04789961142E-05
|
|
1.4960000E+04 6.76158522206E-04 -1.59795932167E-04
|
|
3.3990000E+03 3.54593962146E-03 -8.32772094942E-04
|
|
9.5890000E+02 1.47561633094E-02 -3.52973201612E-03
|
|
3.1120000E+02 5.11696639186E-02 -1.23091885171E-02
|
|
1.1170000E+02 1.44050727431E-01 -3.71836512770E-02
|
|
4.3320000E+01 3.04653751296E-01 -8.62723038363E-02
|
|
1.7800000E+01 3.99522702042E-01 -1.58443622412E-01
|
|
7.5030000E+00 2.17938080784E-01 -1.13132136221E-01
|
|
2.3370000E+00 1.85697972899E-02 2.99901747835E-01
|
|
9.0010000E-01 -2.15289513993E-03 5.85345271962E-01
|
|
3.3010000E-01 9.45968713083E-04 2.70928151558E-01
|
|
Ne s
|
|
2.3370000E+00 9.99860029261E-01
|
|
Ne s
|
|
9.0010000E-01 9.99946082012E-01
|
|
Ne s
|
|
3.3010000E-01 9.99980225115E-01
|
|
Ne s
|
|
1.0540000E-01 9.99993685788E-01
|
|
Ne p
|
|
9.9680000E+01 6.59395754438E-03
|
|
2.3150000E+01 4.60514723555E-02
|
|
7.1080000E+00 1.73462604127E-01
|
|
2.4410000E+00 3.64424490702E-01
|
|
8.3390000E-01 4.37962334832E-01
|
|
2.6620000E-01 2.41722565603E-01
|
|
Ne p
|
|
2.4410000E+00 9.99756377426E-01
|
|
Ne p
|
|
8.3390000E-01 9.99916750105E-01
|
|
Ne p
|
|
2.6620000E-01 9.99973422131E-01
|
|
Ne p
|
|
8.1780000E-02 9.99991834684E-01
|
|
Ne d
|
|
6.4710000E+00 9.99096858972E-01
|
|
Ne d
|
|
2.2130000E+00 9.99690820885E-01
|
|
Ne d
|
|
7.4700000E-01 9.99895599510E-01
|
|
Ne d
|
|
2.7300000E-01 9.99961841251E-01
|
|
Ne f
|
|
4.6570000E+00 9.99164232802E-01
|
|
Ne f
|
|
1.5240000E+00 9.99726230750E-01
|
|
Ne f
|
|
6.8900000E-01 9.99876197016E-01
|
|
Ne g
|
|
2.9830000E+00 9.99345487118E-01
|
|
Ne g
|
|
1.2240000E+00 9.99731258304E-01
|
|
end
|
|
basis "Al_aug-cc-pvqz_pt_sf_sc" SPHERICAL
|
|
Al s
|
|
4.1960000E+05 2.84696313405E-05 -7.43268142584E-06 1.71682092887E-06
|
|
6.2830000E+04 2.20576618783E-04 -5.74794192651E-05 1.32658575887E-05
|
|
1.4290000E+04 1.15580244828E-03 -3.02402919759E-04 6.98826793930E-05
|
|
4.0380000E+03 4.85786019610E-03 -1.26968671550E-03 2.93006956868E-04
|
|
1.3120000E+03 1.74064367471E-02 -4.61291350806E-03 1.06739900376E-03
|
|
4.7050000E+02 5.41624155422E-02 -1.45863632789E-02 3.37238467669E-03
|
|
1.8180000E+02 1.41824416713E-01 -4.06403922665E-02 9.46460662220E-03
|
|
7.4460000E+01 2.89424481841E-01 -9.25657912780E-02 2.16696094677E-02
|
|
3.1900000E+01 3.83907151770E-01 -1.64504263595E-01 3.96149984852E-02
|
|
1.3960000E+01 2.31631053884E-01 -1.39427919844E-01 3.43828948360E-02
|
|
5.1800000E+00 2.90959537792E-02 1.98393090956E-01 -5.36032446560E-02
|
|
2.2650000E+00 -2.97376781539E-03 5.72423228339E-01 -1.92706099904E-01
|
|
9.6640000E-01 1.65015897860E-03 3.71192755021E-01 -2.52252383577E-01
|
|
2.4470000E-01 -5.98732509856E-04 2.27744853002E-02 2.78841510063E-01
|
|
1.1840000E-01 4.25665456795E-04 -8.73235799458E-03 6.02959840227E-01
|
|
5.0210000E-02 -1.21013783622E-04 2.02901037635E-03 2.85809460512E-01
|
|
Al s
|
|
2.4470000E-01 9.99985340936E-01
|
|
Al s
|
|
1.1840000E-01 9.99992907005E-01
|
|
Al s
|
|
5.0210000E-02 9.99996992046E-01
|
|
Al s
|
|
1.8300000E-02 9.99998903690E-01
|
|
Al p
|
|
8.9130000E+02 5.00652555024E-04 -9.04052400094E-05
|
|
2.1130000E+02 4.19803815527E-03 -7.52400756407E-04
|
|
6.8280000E+01 2.13578329969E-02 -3.88620538719E-03
|
|
2.5700000E+01 7.65839284260E-02 -1.39562515436E-02
|
|
1.0630000E+01 1.94373401284E-01 -3.66689078091E-02
|
|
4.6020000E+00 3.34249866910E-01 -6.26748488496E-02
|
|
2.0150000E+00 3.74609526049E-01 -7.87986440747E-02
|
|
8.7060000E-01 2.03782283747E-01 -2.86747582160E-02
|
|
2.9720000E-01 2.13396321738E-02 2.37959399761E-01
|
|
1.1000000E-01 -2.05460743794E-03 5.50720207585E-01
|
|
3.9890000E-02 7.64701215164E-04 3.55332382652E-01
|
|
Al p
|
|
2.9720000E-01 9.99970327195E-01
|
|
Al p
|
|
1.1000000E-01 9.99989017114E-01
|
|
Al p
|
|
3.9890000E-02 9.99996017158E-01
|
|
Al p
|
|
1.2100000E-02 9.99998791862E-01
|
|
Al d
|
|
4.9400000E-01 9.99930954507E-01
|
|
Al d
|
|
1.9900000E-01 9.99972184152E-01
|
|
Al d
|
|
8.0400000E-02 9.99988761518E-01
|
|
Al d
|
|
2.8200000E-02 9.99996058095E-01
|
|
Al f
|
|
4.0100000E-01 9.99927939882E-01
|
|
Al f
|
|
1.5400000E-01 9.99972323924E-01
|
|
Al f
|
|
5.8200000E-02 9.99989540290E-01
|
|
Al g
|
|
3.5700000E-01 9.99921591302E-01
|
|
Al g
|
|
1.5300000E-01 9.99966393679E-01
|
|
end
|
|
basis "Si_aug-cc-pvqz_pt_sf_sc" SPHERICAL
|
|
Si s
|
|
5.1300000E+05 2.68021216880E-05 -7.16790533771E-06 1.84044566168E-06
|
|
7.6820000E+04 2.07565684221E-04 -5.54329282120E-05 1.42174862750E-05
|
|
1.7470000E+04 1.08723116999E-03 -2.91324392665E-04 7.48458800733E-05
|
|
4.9350000E+03 4.57386808194E-03 -1.22526987617E-03 3.14192287131E-04
|
|
1.6020000E+03 1.64221409223E-02 -4.45410711220E-03 1.14602871756E-03
|
|
5.7410000E+02 5.12922428180E-02 -1.41465948223E-02 3.63416852462E-03
|
|
2.2150000E+02 1.35734795724E-01 -3.96932597606E-02 1.02835911302E-02
|
|
9.0540000E+01 2.81520020263E-01 -9.18055209203E-02 2.38895509214E-02
|
|
3.8740000E+01 3.84330265682E-01 -1.65627771798E-01 4.44621168121E-02
|
|
1.6950000E+01 2.44191905836E-01 -1.50396175919E-01 4.13271890049E-02
|
|
6.4520000E+00 3.39959386417E-02 1.72146940683E-01 -5.14336535444E-02
|
|
2.8740000E+00 -3.30839576388E-03 5.69482646422E-01 -2.18049264538E-01
|
|
1.2500000E+00 1.85427126557E-03 3.94656300529E-01 -2.84935322887E-01
|
|
3.5990000E-01 -6.83407393670E-04 2.82778507104E-02 2.70549265572E-01
|
|
1.6990000E-01 4.31648137222E-04 -8.15975520903E-03 6.32872450431E-01
|
|
7.0660000E-02 -1.20469066162E-04 1.91486046063E-03 2.86544204631E-01
|
|
Si s
|
|
3.5990000E-01 9.99978439990E-01
|
|
Si s
|
|
1.6990000E-01 9.99989821846E-01
|
|
Si s
|
|
7.0660000E-02 9.99995766947E-01
|
|
Si s
|
|
2.7500000E-02 9.99998352541E-01
|
|
Si p
|
|
1.1220000E+03 4.57986123931E-04 -9.79848438522E-05
|
|
2.6600000E+02 3.86118347563E-03 -8.15883533552E-04
|
|
8.5920000E+01 1.99329501752E-02 -4.30070502041E-03
|
|
3.2330000E+01 7.29232840747E-02 -1.56879279410E-02
|
|
1.3370000E+01 1.89990169701E-01 -4.27213592942E-02
|
|
5.8000000E+00 3.35492130733E-01 -7.46119181400E-02
|
|
2.5590000E+00 3.78826263264E-01 -9.66885947922E-02
|
|
1.1240000E+00 2.00807476082E-01 -2.08509762245E-02
|
|
3.9880000E-01 2.08215552534E-02 2.89938963765E-01
|
|
1.5330000E-01 -1.64224569335E-03 5.32591775805E-01
|
|
5.7280000E-02 7.51987487860E-04 3.20552583488E-01
|
|
Si p
|
|
3.9880000E-01 9.99960184025E-01
|
|
Si p
|
|
1.5330000E-01 9.99984693965E-01
|
|
Si p
|
|
5.7280000E-02 9.99994280860E-01
|
|
Si p
|
|
2.0000000E-02 9.99998003081E-01
|
|
Si d
|
|
7.6000000E-01 9.99893782966E-01
|
|
Si d
|
|
3.0200000E-01 9.99957788052E-01
|
|
Si d
|
|
1.2000000E-01 9.99983226306E-01
|
|
Si d
|
|
4.3500000E-02 9.99993919424E-01
|
|
Si f
|
|
5.4100000E-01 9.99902785948E-01
|
|
Si f
|
|
2.1200000E-01 9.99961901150E-01
|
|
Si f
|
|
8.4600000E-02 9.99984795803E-01
|
|
Si g
|
|
4.6100000E-01 9.99898753536E-01
|
|
Si g
|
|
2.1200000E-01 9.99953435418E-01
|
|
end
|
|
basis "P_aug-cc-pvqz_pt_sf_sc" SPHERICAL
|
|
P s
|
|
6.1520000E+05 2.55236673396E-05 -6.96738602662E-06 1.92175118135E-06
|
|
9.2120000E+04 1.97578821585E-04 -5.38778086702E-05 1.48428548722E-05
|
|
2.0950000E+04 1.03408265975E-03 -2.82770094218E-04 7.80447022770E-05
|
|
5.9200000E+03 4.34733401293E-03 -1.18920038731E-03 3.27532788371E-04
|
|
1.9220000E+03 1.56221205075E-02 -4.32182370378E-03 1.19468832665E-03
|
|
6.8800000E+02 4.90469620468E-02 -1.38042642612E-02 3.80906062493E-03
|
|
2.6500000E+02 1.30725898224E-01 -3.89050933909E-02 1.08319013701E-02
|
|
1.0820000E+02 2.74817846323E-01 -9.11223031747E-02 2.54805522299E-02
|
|
4.6220000E+01 3.84306349643E-01 -1.66636199904E-01 4.81363170851E-02
|
|
2.0230000E+01 2.54221124814E-01 -1.59088100230E-01 4.71088306721E-02
|
|
7.8590000E+00 3.87111380029E-02 1.51060903403E-01 -4.82749338184E-02
|
|
3.5470000E+00 -3.63139547217E-03 5.67174999500E-01 -2.37155310552E-01
|
|
1.5640000E+00 2.05429351384E-03 4.12442740067E-01 -3.10280461984E-01
|
|
4.8880000E-01 -7.75475770667E-04 3.32326978458E-02 2.68038373895E-01
|
|
2.2660000E-01 4.46440381128E-04 -7.47652129745E-03 6.51237507561E-01
|
|
9.3310000E-02 -1.24261853691E-04 1.84634142847E-03 2.87696657763E-01
|
|
P s
|
|
4.8880000E-01 9.99970718553E-01
|
|
P s
|
|
2.2660000E-01 9.99986425214E-01
|
|
P s
|
|
9.3310000E-02 9.99994410059E-01
|
|
P s
|
|
3.5400000E-02 9.99997879272E-01
|
|
P p
|
|
1.3670000E+03 4.31967818277E-04 -1.02848973282E-04
|
|
3.2400000E+02 3.66036859349E-03 -8.60666417916E-04
|
|
1.0460000E+02 1.90631510485E-02 -4.57940449502E-03
|
|
3.9370000E+01 7.08189895851E-02 -1.69797374749E-02
|
|
1.6260000E+01 1.88349674490E-01 -4.72983057772E-02
|
|
7.0560000E+00 3.38491460024E-01 -8.45129688806E-02
|
|
3.1300000E+00 3.81213916691E-01 -1.09374254834E-01
|
|
1.3940000E+00 1.94734452884E-01 -1.23880710811E-02
|
|
5.1790000E-01 2.00497513371E-02 3.18859131912E-01
|
|
2.0320000E-01 -9.72351573040E-04 5.18254157264E-01
|
|
7.6980000E-02 6.84421099770E-04 3.04386451545E-01
|
|
P p
|
|
5.1790000E-01 9.99948294204E-01
|
|
P p
|
|
2.0320000E-01 9.99979711940E-01
|
|
P p
|
|
7.6980000E-02 9.99992313933E-01
|
|
P p
|
|
2.7200000E-02 9.99997284193E-01
|
|
P d
|
|
1.0360000E+00 9.99855219029E-01
|
|
P d
|
|
4.1300000E-01 9.99942274607E-01
|
|
P d
|
|
1.6500000E-01 9.99976936420E-01
|
|
P d
|
|
5.9400000E-02 9.99991696900E-01
|
|
P f
|
|
7.0300000E-01 9.99873681972E-01
|
|
P f
|
|
2.8000000E-01 9.99949681824E-01
|
|
P f
|
|
1.0900000E-01 9.99980410816E-01
|
|
P g
|
|
5.9700000E-01 9.99868891474E-01
|
|
P g
|
|
2.5000000E-01 9.99945089726E-01
|
|
end
|
|
basis "S_aug-cc-pvqz_pt_sf_sc" SPHERICAL
|
|
S s
|
|
7.2780000E+05 2.44530168189E-05 -6.79395510563E-06 1.97522944877E-06
|
|
1.0900000E+05 1.89070181060E-04 -5.24902116957E-05 1.52398461724E-05
|
|
2.4800000E+04 9.88383835590E-04 -2.75044594772E-04 8.00232353992E-05
|
|
7.0140000E+03 4.14709619660E-03 -1.15499135348E-03 3.35228700091E-04
|
|
2.2780000E+03 1.49237875057E-02 -4.19960978814E-03 1.22389252808E-03
|
|
8.1470000E+02 4.70073588360E-02 -1.34615647036E-02 3.91427936808E-03
|
|
3.1340000E+02 1.26265282962E-01 -3.81446078154E-02 1.11991185641E-02
|
|
1.2770000E+02 2.68819353250E-01 -9.03901696530E-02 2.66419109978E-02
|
|
5.4480000E+01 3.83621134863E-01 -1.67169001354E-01 5.09807273323E-02
|
|
2.3850000E+01 2.63389767677E-01 -1.66716892022E-01 5.21214202780E-02
|
|
9.4280000E+00 4.32185962438E-02 1.32726480570E-01 -4.43003300542E-02
|
|
4.2900000E+00 -3.73167100486E-03 5.65597225288E-01 -2.52797330429E-01
|
|
1.9090000E+00 2.14771459360E-03 4.27184916329E-01 -3.30159235506E-01
|
|
6.2700000E-01 -8.22317130728E-04 3.76228502191E-02 2.71206388298E-01
|
|
2.8730000E-01 4.39424220397E-04 -6.94562826428E-03 6.64657735225E-01
|
|
1.1720000E-01 -1.22547189534E-04 1.83148173672E-03 2.84150444534E-01
|
|
S s
|
|
6.2700000E-01 9.99962440250E-01
|
|
S s
|
|
2.8730000E-01 9.99982789004E-01
|
|
S s
|
|
1.1720000E-01 9.99992978893E-01
|
|
S s
|
|
4.2800000E-02 9.99997435958E-01
|
|
S p
|
|
1.5460000E+03 4.54328378522E-04 -1.16450718063E-04
|
|
3.6640000E+02 3.83672153794E-03 -9.73929060248E-04
|
|
1.1840000E+02 2.00092661528E-02 -5.17872779190E-03
|
|
4.4530000E+01 7.45328838255E-02 -1.93425768942E-02
|
|
1.8380000E+01 1.97572212537E-01 -5.36361651359E-02
|
|
7.9650000E+00 3.51597119719E-01 -9.58567777159E-02
|
|
3.5410000E+00 3.77847959770E-01 -1.17904347878E-01
|
|
1.5910000E+00 1.70360282020E-01 1.06201676269E-02
|
|
6.2050000E-01 1.51692495948E-02 3.57496616536E-01
|
|
2.4200000E-01 2.13555407277E-04 5.20266908373E-01
|
|
9.0140000E-02 4.13362003479E-04 2.56531073044E-01
|
|
S p
|
|
6.2050000E-01 9.99938051978E-01
|
|
S p
|
|
2.4200000E-01 9.99975838200E-01
|
|
S p
|
|
9.0140000E-02 9.99990999994E-01
|
|
S p
|
|
3.1700000E-02 9.99996834889E-01
|
|
S d
|
|
1.2500000E+00 9.99825321531E-01
|
|
S d
|
|
5.0400000E-01 9.99929556995E-01
|
|
S d
|
|
2.0300000E-01 9.99971625067E-01
|
|
S d
|
|
7.4800000E-02 9.99989544283E-01
|
|
S f
|
|
8.6900000E-01 9.99843862407E-01
|
|
S f
|
|
3.3500000E-01 9.99939798921E-01
|
|
S f
|
|
1.4000000E-01 9.99974839822E-01
|
|
S g
|
|
6.8300000E-01 9.99850009697E-01
|
|
S g
|
|
2.9700000E-01 9.99934767754E-01
|
|
end
|
|
basis "Cl_aug-cc-pvqz_pt_sf_sc" SPHERICAL
|
|
Cl s
|
|
8.3490000E+05 2.41154953373E-05 -6.80389135994E-06 2.06010618810E-06
|
|
1.2500000E+05 1.86375885317E-04 -5.25543999721E-05 1.58893320734E-05
|
|
2.8430000E+04 9.74650539622E-04 -2.75396244277E-04 8.34507635518E-05
|
|
8.0330000E+03 4.09266495603E-03 -1.15783798398E-03 3.49936834403E-04
|
|
2.6080000E+03 1.47159048017E-02 -4.20428889900E-03 1.27622768987E-03
|
|
9.3390000E+02 4.62168653516E-02 -1.34437754981E-02 4.07065571630E-03
|
|
3.6000000E+02 1.24100813475E-01 -3.80374633753E-02 1.16358702951E-02
|
|
1.4700000E+02 2.64828210893E-01 -9.03405484042E-02 2.77374304452E-02
|
|
6.2880000E+01 3.81691802826E-01 -1.67758949056E-01 5.33675691858E-02
|
|
2.7600000E+01 2.68677329871E-01 -1.71818665461E-01 5.60399753633E-02
|
|
1.1080000E+01 4.65215169875E-02 1.20506799439E-01 -4.15588578680E-02
|
|
5.0750000E+00 -3.65512423779E-03 5.64615176471E-01 -2.66453146420E-01
|
|
2.2780000E+00 2.15351176244E-03 4.36370191007E-01 -3.45149376534E-01
|
|
7.7750000E-01 -8.33392097995E-04 4.11417118119E-02 2.76483300805E-01
|
|
3.5270000E-01 4.15158258979E-04 -6.29937798927E-03 6.73819184892E-01
|
|
1.4310000E-01 -1.16983266781E-04 1.80539494412E-03 2.80701481620E-01
|
|
Cl s
|
|
7.7750000E-01 9.99953425435E-01
|
|
Cl s
|
|
3.5270000E-01 9.99978871294E-01
|
|
Cl s
|
|
1.4310000E-01 9.99991427323E-01
|
|
Cl s
|
|
5.1900000E-02 9.99996890803E-01
|
|
Cl p
|
|
1.7030000E+03 4.89988132676E-04 -1.32585707707E-04
|
|
4.0360000E+02 4.13859466632E-03 -1.11387795294E-03
|
|
1.3030000E+02 2.15490894436E-02 -5.89307482645E-03
|
|
4.9050000E+01 7.98641432617E-02 -2.20382149963E-02
|
|
2.0260000E+01 2.09233013201E-01 -6.02027995717E-02
|
|
8.7870000E+00 3.64651191160E-01 -1.06773710136E-01
|
|
3.9190000E+00 3.70747886690E-01 -1.21959258464E-01
|
|
1.7650000E+00 1.45666869418E-01 3.90659177122E-02
|
|
7.2070000E-01 1.06640585706E-02 3.85251857364E-01
|
|
2.8390000E-01 1.10124813337E-03 5.06755713776E-01
|
|
1.0600000E-01 2.23241617792E-04 2.27379432971E-01
|
|
Cl p
|
|
7.2070000E-01 9.99928049686E-01
|
|
Cl p
|
|
2.8390000E-01 9.99971655018E-01
|
|
Cl p
|
|
1.0600000E-01 9.99989416485E-01
|
|
Cl p
|
|
3.7600000E-02 9.99996245803E-01
|
|
Cl d
|
|
1.5510000E+00 9.99783274654E-01
|
|
Cl d
|
|
6.2800000E-01 9.99912228399E-01
|
|
Cl d
|
|
2.5400000E-01 9.99964496825E-01
|
|
Cl d
|
|
9.5200000E-02 9.99986692790E-01
|
|
Cl f
|
|
1.0890000E+00 9.99804347221E-01
|
|
Cl f
|
|
4.2300000E-01 9.99923986976E-01
|
|
Cl f
|
|
2.1700000E-01 9.99961002653E-01
|
|
Cl g
|
|
8.2700000E-01 9.99818396448E-01
|
|
Cl g
|
|
3.7800000E-01 9.99916979685E-01
|
|
end
|
|
basis "Ar_aug-cc-pvqz_pt_sf_sc" SPHERICAL
|
|
Ar s
|
|
9.5060000E+05 2.38015202998E-05 -6.80657197606E-06 2.12897222620E-06
|
|
1.4230000E+05 1.83827920244E-04 -5.25502610442E-05 1.64118002680E-05
|
|
3.2360000E+04 9.61014357065E-04 -2.75212215533E-04 8.61515854109E-05
|
|
9.1450000E+03 4.02960439510E-03 -1.15579918004E-03 3.60828108434E-04
|
|
2.9700000E+03 1.44868131438E-02 -4.19414862718E-03 1.31531830053E-03
|
|
1.0640000E+03 4.54313217399E-02 -1.33972522735E-02 4.19032604019E-03
|
|
4.1080000E+02 1.21955283037E-01 -3.78518212602E-02 1.19653845480E-02
|
|
1.6800000E+02 2.61118332581E-01 -9.01802176399E-02 2.86098268072E-02
|
|
7.1990000E+01 3.79956465626E-01 -1.68168851281E-01 5.53308697492E-02
|
|
3.1670000E+01 2.73510653519E-01 -1.76343571371E-01 5.95127532677E-02
|
|
1.2890000E+01 4.97802948331E-02 1.09311379309E-01 -3.86220588489E-02
|
|
5.9290000E+00 -3.53120995370E-03 5.63958698860E-01 -2.77912271521E-01
|
|
2.6780000E+00 2.14495485154E-03 4.44406761749E-01 -3.57985043955E-01
|
|
9.4160000E-01 -8.43799593261E-04 4.42745090928E-02 2.80844005177E-01
|
|
4.2390000E-01 3.95018886961E-04 -5.65592310238E-03 6.80414641894E-01
|
|
1.7140000E-01 -1.12921989774E-04 1.77928027873E-03 2.78864174037E-01
|
|
Ar s
|
|
9.4160000E-01 9.99943596312E-01
|
|
Ar s
|
|
4.2390000E-01 9.99974606202E-01
|
|
Ar s
|
|
1.7140000E-01 9.99989731988E-01
|
|
Ar s
|
|
6.1000000E-02 9.99996345648E-01
|
|
Ar p
|
|
1.8900000E+03 5.14496300642E-04 -1.44142097860E-04
|
|
4.4780000E+02 4.33959687593E-03 -1.21371902339E-03
|
|
1.4460000E+02 2.25815147381E-02 -6.39866332334E-03
|
|
5.4460000E+01 8.35664479070E-02 -2.40228381159E-02
|
|
2.2510000E+01 2.17470060865E-01 -6.50070614095E-02
|
|
9.7740000E+00 3.74144046114E-01 -1.15259672927E-01
|
|
4.3680000E+00 3.65262256780E-01 -1.22988465808E-01
|
|
1.9590000E+00 1.28551253160E-01 6.57685654435E-02
|
|
8.2600000E-01 6.78394437547E-03 4.03604789807E-01
|
|
3.2970000E-01 7.54327250738E-04 4.90021150761E-01
|
|
1.2420000E-01 -2.88017126553E-04 2.08595786447E-01
|
|
Ar p
|
|
8.2600000E-01 9.99917538665E-01
|
|
Ar p
|
|
3.2970000E-01 9.99967082540E-01
|
|
Ar p
|
|
1.2420000E-01 9.99987599354E-01
|
|
Ar p
|
|
4.3500000E-02 9.99995656718E-01
|
|
Ar d
|
|
1.8730000E+00 9.99738301015E-01
|
|
Ar d
|
|
7.6300000E-01 9.99893363765E-01
|
|
Ar d
|
|
3.1100000E-01 9.99956530174E-01
|
|
Ar d
|
|
1.1600000E-02 9.99998378501E-01
|
|
Ar f
|
|
1.3250000E+00 9.99761964182E-01
|
|
Ar f
|
|
5.4300000E-01 9.99902426622E-01
|
|
Ar f
|
|
2.9400000E-01 9.99947166144E-01
|
|
Ar g
|
|
1.0070000E+00 9.99778884728E-01
|
|
Ar g
|
|
4.5900000E-01 9.99899192706E-01
|
|
end
|
|
basis "Ga_aug-cc-pvqz_pt_sf_sc" SPHERICAL
|
|
Ga s
|
|
1.1274496E+07 4.73293720594E-06 -1.49918801978E-06 5.73899095433E-07 -1.34648031554E-07
|
|
1.6880534E+06 3.60758015216E-05 -1.14244440302E-05 4.37095860645E-06 -1.02451968943E-06
|
|
3.8414083E+05 1.86074781250E-04 -5.89779535376E-05 2.25844674914E-05 -5.30123062997E-06
|
|
1.0880703E+05 7.72321619110E-04 -2.44832390025E-04 9.36599791495E-05 -2.19428876413E-05
|
|
3.5497691E+04 2.76295782879E-03 -8.78713381971E-04 3.36725137171E-04 -7.90854657617E-05
|
|
1.2815104E+04 8.81559191826E-03 -2.81623944434E-03 1.07804809321E-03 -2.52450298435E-04
|
|
4.9981087E+03 2.54134036373E-02 -8.23886039514E-03 3.16594281601E-03 -7.44314371908E-04
|
|
2.0728848E+03 6.58301316849E-02 -2.19463222247E-02 8.44269558948E-03 -1.97685276346E-03
|
|
9.0374582E+02 1.48382280736E-01 -5.28273067741E-02 2.05554130827E-02 -4.84540021757E-03
|
|
4.1044307E+02 2.70849262625E-01 -1.09464668366E-01 4.31389361345E-02 -1.01180308488E-02
|
|
1.9260636E+02 3.44270186257E-01 -1.79821346703E-01 7.38289985640E-02 -1.75780958307E-02
|
|
9.2049678E+01 2.30531200074E-01 -1.62177989706E-01 6.95891444416E-02 -1.63424862546E-02
|
|
4.2047811E+01 4.59706271427E-02 1.31448480345E-01 -6.49866945246E-02 1.51420232575E-02
|
|
2.1069217E+01 -2.17079972102E-03 5.45530018289E-01 -3.66671454755E-01 9.44647430745E-02
|
|
1.0447915E+01 1.67697625702E-03 4.29203789527E-01 -4.08484672437E-01 1.05590943695E-01
|
|
4.7776580E+00 -7.74022745156E-04 6.86584876597E-02 2.31506280631E-01 -6.84375232839E-02
|
|
2.2825660E+00 3.27281109406E-04 -5.08839322580E-04 7.14099918650E-01 -2.68668098653E-01
|
|
1.0353030E+00 -1.30119546226E-04 1.48435070447E-03 3.46268422146E-01 -2.42932059905E-01
|
|
2.5767400E-01 4.54802099931E-05 -2.58692115333E-04 1.25494581931E-02 3.80630723097E-01
|
|
1.1917900E-01 -3.12342181963E-05 1.80676660682E-04 -4.37587067149E-03 5.78542488001E-01
|
|
5.1294000E-02 9.05690082046E-06 -5.55003375938E-05 1.05767355552E-03 2.23238991094E-01
|
|
Ga s
|
|
2.5767400E-01 9.99984563733E-01
|
|
Ga s
|
|
1.1917900E-01 9.99992860338E-01
|
|
Ga s
|
|
5.1294000E-02 9.99996927106E-01
|
|
Ga s
|
|
1.8475000E-02 9.99998893206E-01
|
|
Ga p
|
|
2.2059771E+04 6.61291996930E-05 -2.51626236721E-05 4.12539560799E-06
|
|
5.2223129E+03 5.44285008232E-04 -2.07622670595E-04 3.36846792648E-05
|
|
1.6960601E+03 3.00880011440E-03 -1.15010344736E-03 1.88718905272E-04
|
|
6.4876573E+02 1.28279142768E-02 -4.94707306612E-03 8.03358309590E-04
|
|
2.7510267E+02 4.40217193797E-02 -1.72338834649E-02 2.83594155840E-03
|
|
1.2534634E+02 1.20582419975E-01 -4.87797115459E-02 7.95105198578E-03
|
|
6.0054334E+01 2.49687746988E-01 -1.05291041639E-01 1.75102705380E-02
|
|
2.9723768E+01 3.58427183844E-01 -1.60629694408E-01 2.62805379297E-02
|
|
1.5039781E+01 2.90557970232E-01 -1.10210232511E-01 1.86438023883E-02
|
|
7.5722730E+00 9.57992152394E-02 1.51556905126E-01 -3.23948473245E-02
|
|
3.7386760E+00 8.08871396313E-03 4.29516504752E-01 -8.03149447745E-02
|
|
1.7967880E+00 1.06320025643E-03 4.20123462742E-01 -9.96471979322E-02
|
|
8.2991000E-01 -2.73356969000E-04 1.55838263404E-01 -6.99865472917E-03
|
|
2.7287400E-01 -2.63321018436E-04 9.29315904762E-03 2.85733987540E-01
|
|
1.0154000E-01 -1.78704184375E-04 -8.09296261052E-04 5.41677052075E-01
|
|
3.7658000E-02 -2.69690350923E-04 3.63787652897E-04 3.16268525222E-01
|
|
Ga p
|
|
2.7287400E-01 9.99972755818E-01
|
|
Ga p
|
|
1.0154000E-01 9.99989861783E-01
|
|
Ga p
|
|
3.7658000E-02 9.99996240012E-01
|
|
Ga p
|
|
1.1406000E-02 9.99998861155E-01
|
|
Ga d
|
|
7.6643696E+02 1.79349794574E-04
|
|
2.3100425E+02 1.67667076615E-03
|
|
8.9781238E+01 9.29900946194E-03
|
|
3.9546681E+01 3.46941098821E-02
|
|
1.8607583E+01 9.56573068638E-02
|
|
9.1512870E+00 1.94264597288E-01
|
|
4.5650050E+00 2.82071802158E-01
|
|
2.2530660E+00 3.07743488458E-01
|
|
1.0867230E+00 2.52645056885E-01
|
|
5.0330400E-01 1.36636649296E-01
|
|
2.1228300E-01 3.09228972139E-02
|
|
8.2800000E-02 5.20883654862E-04
|
|
Ga d
|
|
5.0330400E-01 9.99929654262E-01
|
|
Ga d
|
|
2.1228300E-01 9.99970327574E-01
|
|
Ga d
|
|
8.2800000E-02 9.99988426047E-01
|
|
Ga d
|
|
2.7900000E-02 9.99996100030E-01
|
|
Ga f
|
|
4.7100000E-01 9.99915362642E-01
|
|
Ga f
|
|
1.8100000E-01 9.99967471897E-01
|
|
Ga f
|
|
6.5500000E-02 9.99988228359E-01
|
|
Ga g
|
|
4.0320000E-01 9.99911445842E-01
|
|
Ga g
|
|
1.6800000E-02 9.99996309704E-01
|
|
end
|
|
basis "Ge_aug-cc-pvqz_pt_sf_sc" SPHERICAL
|
|
Ge s
|
|
1.2360507E+07 4.61766367119E-06 -1.46980241636E-06 5.68498435038E-07 -1.46941276051E-07
|
|
1.8506978E+06 3.51507327084E-05 -1.11870360361E-05 4.32517390001E-06 -1.11688101564E-06
|
|
4.2113142E+05 1.81090849568E-04 -5.76750791502E-05 2.23138029138E-05 -5.77014708207E-06
|
|
1.1927826E+05 7.50864124000E-04 -2.39229578609E-04 9.24857707132E-05 -2.38714378643E-05
|
|
3.8912277E+04 2.68386418349E-03 -8.57583478724E-04 3.32000989379E-04 -8.59022103961E-05
|
|
1.4048682E+04 8.55542352932E-03 -2.74666120759E-03 1.06261949505E-03 -2.74147791473E-04
|
|
5.4806992E+03 2.46472423584E-02 -8.02404845319E-03 3.11468499570E-03 -8.06701179616E-04
|
|
2.2742055E+03 6.38542351875E-02 -2.13722972918E-02 8.30970431377E-03 -2.14367615732E-03
|
|
9.9224129E+02 1.44306497737E-01 -5.14582680576E-02 2.02192764775E-02 -5.25082074964E-03
|
|
4.5099966E+02 2.65407714032E-01 -1.07150853254E-01 4.26681585275E-02 -1.10269473157E-02
|
|
2.1182024E+02 3.43357348847E-01 -1.77639142668E-01 7.35473356446E-02 -1.92935156239E-02
|
|
1.0141102E+02 2.37958379660E-01 -1.67342541470E-01 7.25921690525E-02 -1.88026235843E-02
|
|
4.6914090E+01 5.11031924272E-02 1.09188214416E-01 -5.45610736118E-02 1.39104876484E-02
|
|
2.3508950E+01 -1.74185010323E-03 5.32841367850E-01 -3.55354131283E-01 1.00962511585E-01
|
|
1.1681311E+01 1.69137493888E-03 4.49464717646E-01 -4.29470793718E-01 1.22959659315E-01
|
|
5.4345260E+00 -7.93851862615E-04 8.02598950729E-02 1.84201616607E-01 -5.96156991882E-02
|
|
2.6088080E+00 3.39255000179E-04 -1.12959073750E-05 7.19395865218E-01 -2.99518222183E-01
|
|
1.1984420E+00 -1.42290290510E-04 1.59211288000E-03 3.78750114485E-01 -2.87489485757E-01
|
|
3.2980800E-01 5.29397399487E-05 -3.06494166565E-04 1.61565882938E-02 3.84429489419E-01
|
|
1.5543300E-01 -3.44465040641E-05 1.94699040503E-04 -4.82591667879E-03 5.97805103375E-01
|
|
6.6913000E-02 9.55476469973E-06 -5.84024393759E-05 1.13468387605E-03 2.25801427817E-01
|
|
Ge s
|
|
3.2980800E-01 9.99980242606E-01
|
|
Ge s
|
|
1.5543300E-01 9.99990688503E-01
|
|
Ge s
|
|
6.6913000E-02 9.99995991418E-01
|
|
Ge s
|
|
2.6390000E-02 9.99998419038E-01
|
|
Ge p
|
|
2.4017466E+04 6.50276315367E-05 -2.51217887459E-05 4.93461703736E-06
|
|
5.6857175E+03 5.32581747481E-04 -2.06276288015E-04 4.01628135695E-05
|
|
1.8464859E+03 2.93880344854E-03 -1.14051764697E-03 2.24220727916E-04
|
|
7.0624981E+02 1.25348923374E-02 -4.90810255875E-03 9.56609406749E-04
|
|
2.9945610E+02 4.31158435912E-02 -1.71352469017E-02 3.37864845459E-03
|
|
1.3643904E+02 1.18597734930E-01 -4.87047209998E-02 9.53353064448E-03
|
|
6.5390155E+01 2.47080313958E-01 -1.05799696864E-01 2.10856564298E-02
|
|
3.2393735E+01 3.57338259478E-01 -1.62639274791E-01 3.20262150846E-02
|
|
1.6415616E+01 2.93002694191E-01 -1.13618680117E-01 2.28802388285E-02
|
|
8.2877870E+00 9.88125961883E-02 1.48176119306E-01 -3.83774635926E-02
|
|
4.1126340E+00 8.66119145518E-03 4.29845155115E-01 -9.83024008457E-02
|
|
1.9988540E+00 1.07347769672E-03 4.21284550818E-01 -1.22497688729E-01
|
|
9.4429100E-01 -3.18579012513E-04 1.53997348429E-01 -4.60752430905E-03
|
|
3.4121100E-01 -2.66780453801E-04 9.70558139212E-03 3.25119062430E-01
|
|
1.3435000E-01 -1.93901804285E-04 -4.24502928197E-04 5.25712648849E-01
|
|
5.1735000E-02 -3.06120224346E-04 3.42233555500E-04 2.90610681363E-01
|
|
Ge p
|
|
3.4121100E-01 9.99965933342E-01
|
|
Ge p
|
|
1.3435000E-01 9.99986585959E-01
|
|
Ge p
|
|
5.1735000E-02 9.99994834497E-01
|
|
Ge p
|
|
1.8550000E-02 9.99998147857E-01
|
|
Ge d
|
|
8.6467411E+02 1.69770043564E-04
|
|
2.6103763E+02 1.58719103102E-03
|
|
1.0177030E+02 8.81942196354E-03
|
|
4.5116641E+01 3.30301925239E-02
|
|
2.1430686E+01 9.13349759155E-02
|
|
1.0659861E+01 1.87967104301E-01
|
|
5.3922870E+00 2.79052909217E-01
|
|
2.7044970E+00 3.11159666264E-01
|
|
1.3285440E+00 2.56107734405E-01
|
|
6.2645200E-01 1.32246339224E-01
|
|
2.6601300E-01 2.67450936964E-02
|
|
1.0630000E-01 4.27811578177E-04
|
|
Ge d
|
|
6.2645200E-01 9.99912444721E-01
|
|
Ge d
|
|
2.6601300E-01 9.99962817800E-01
|
|
Ge d
|
|
1.0630000E-01 9.99985141253E-01
|
|
Ge d
|
|
3.9700000E-02 9.99994450595E-01
|
|
Ge f
|
|
5.4920000E-01 9.99901312713E-01
|
|
Ge f
|
|
2.1900000E-01 9.99960643255E-01
|
|
Ge f
|
|
8.8400000E-02 9.99984112891E-01
|
|
Ge g
|
|
4.6810000E-01 9.99897194484E-01
|
|
Ge g
|
|
2.1430000E-01 9.99952930278E-01
|
|
end
|
|
basis "As_aug-cc-pvqz_pt_sf_sc" SPHERICAL
|
|
As s
|
|
1.3600341E+07 4.47580557980E-06 -1.43136443999E-06 5.59415126947E-07 -1.55354943880E-07
|
|
2.0365073E+06 3.40204024835E-05 -1.08795210682E-05 4.25074046920E-06 -1.17938369934E-06
|
|
4.6343278E+05 1.75035173356E-04 -5.60064343629E-05 2.18933730777E-05 -6.08272371388E-06
|
|
1.3125994E+05 7.24959178774E-04 -2.32099677856E-04 9.06832444465E-05 -2.51491185900E-05
|
|
4.2819192E+04 2.58926645039E-03 -8.31115911121E-04 3.25075138816E-04 -9.03684548596E-05
|
|
1.5457019E+04 8.25118261948E-03 -2.66154275374E-03 1.04069778122E-03 -2.88489911479E-04
|
|
6.0284583E+03 2.37833230115E-02 -7.77343112200E-03 3.04816207798E-03 -8.48205513983E-04
|
|
2.5005599E+03 6.17262924804E-02 -2.07351598920E-02 8.14820999180E-03 -2.25865139487E-03
|
|
1.0906149E+03 1.40089485993E-01 -5.00136137957E-02 1.98448768985E-02 -5.53702146323E-03
|
|
4.9562154E+02 2.59883071005E-01 -1.04754652632E-01 4.21483177473E-02 -1.17054406190E-02
|
|
2.3281669E+02 3.42269302966E-01 -1.75313910580E-01 7.31947434022E-02 -2.06304459102E-02
|
|
1.1163118E+02 2.45408505148E-01 -1.72093859996E-01 7.54465060509E-02 -2.10196242599E-02
|
|
5.2269950E+01 5.67611329413E-02 8.77824007152E-02 -4.44590027755E-02 1.20645138870E-02
|
|
2.6149878E+01 -1.12550183678E-03 5.18939579445E-01 -3.43753863610E-01 1.05009003923E-01
|
|
1.3018757E+01 1.66097171000E-03 4.68065764470E-01 -4.48214728388E-01 1.38505188573E-01
|
|
6.1554320E+00 -7.88694477768E-04 9.28652323546E-02 1.39475320189E-01 -4.79896321556E-02
|
|
2.9591270E+00 3.36562710666E-04 7.89249055089E-04 7.22987771024E-01 -3.24802372307E-01
|
|
1.3738740E+00 -1.48723986060E-04 1.64430310314E-03 4.08211832360E-01 -3.27597039074E-01
|
|
4.0885000E-01 5.77306970646E-05 -3.38881595687E-04 2.00095520105E-02 3.80672185571E-01
|
|
1.9451100E-01 -3.55908854714E-05 1.94407792337E-04 -5.09684665118E-03 6.18414871282E-01
|
|
8.3641000E-02 9.54790687566E-06 -5.83102059507E-05 1.19860796004E-03 2.31487091799E-01
|
|
As s
|
|
4.0885000E-01 9.99975507736E-01
|
|
As s
|
|
1.9451100E-01 9.99988347511E-01
|
|
As s
|
|
8.3641000E-02 9.99994989296E-01
|
|
As s
|
|
3.2499000E-02 9.99998053064E-01
|
|
As p
|
|
2.5570418E+04 6.61644845581E-05 -2.59450118488E-05 5.74564686071E-06
|
|
6.0529237E+03 5.39393689740E-04 -2.12102179787E-04 4.66657657514E-05
|
|
1.9657002E+03 2.96951263597E-03 -1.16983821919E-03 2.59281115854E-04
|
|
7.5177229E+02 1.26547542859E-02 -5.03153953056E-03 1.10829372394E-03
|
|
3.1868140E+02 4.35362253790E-02 -1.75696764639E-02 3.90607370605E-03
|
|
1.4514749E+02 1.19756954971E-01 -4.99737036803E-02 1.10621243899E-02
|
|
6.9541162E+01 2.49215489311E-01 -1.08478426031E-01 2.43788911265E-02
|
|
3.4451376E+01 3.58540229371E-01 -1.66026444791E-01 3.70683068871E-02
|
|
1.7460610E+01 2.90417997224E-01 -1.11881551648E-01 2.50829912006E-02
|
|
8.8086090E+00 9.60801414376E-02 1.58117210246E-01 -4.60458468956E-02
|
|
4.3786460E+00 8.01239641771E-03 4.39373240472E-01 -1.16179817585E-01
|
|
2.1444050E+00 1.05636142704E-03 4.14638877709E-01 -1.39527473030E-01
|
|
1.0293500E+00 -3.97119010500E-04 1.39668457051E-01 8.44466497034E-03
|
|
4.0463600E-01 -2.61867885081E-04 8.60416273451E-03 3.56186103537E-01
|
|
1.6562200E-01 -2.12265178662E-04 1.97866030113E-04 5.09716971993E-01
|
|
6.5610000E-02 -3.40727455018E-04 2.79300313286E-04 2.70588982783E-01
|
|
As p
|
|
4.0463600E-01 9.99959601402E-01
|
|
As p
|
|
1.6562200E-01 9.99983463726E-01
|
|
As p
|
|
6.5610000E-02 9.99993449158E-01
|
|
As p
|
|
2.3698000E-02 9.99997633852E-01
|
|
As d
|
|
9.9697960E+02 1.51599744946E-04
|
|
3.0098518E+02 1.42706109848E-03
|
|
1.1723473E+02 8.05828098821E-03
|
|
5.1956904E+01 3.08950163275E-02
|
|
2.4689440E+01 8.72987987330E-02
|
|
1.2295171E+01 1.84045809251E-01
|
|
6.2446520E+00 2.79278119120E-01
|
|
3.1554600E+00 3.15658788667E-01
|
|
1.5680490E+00 2.57840455488E-01
|
|
7.4864700E-01 1.26797493994E-01
|
|
3.1912500E-01 2.32982230969E-02
|
|
1.3000000E-01 3.67039027815E-04
|
|
As d
|
|
7.4864700E-01 9.99895369367E-01
|
|
As d
|
|
3.1912500E-01 9.99955394594E-01
|
|
As d
|
|
1.3000000E-01 9.99981828541E-01
|
|
As d
|
|
5.3100000E-02 9.99992577521E-01
|
|
As f
|
|
6.4400000E-01 9.99884281231E-01
|
|
As f
|
|
2.6400000E-01 9.99952556913E-01
|
|
As f
|
|
1.1320000E-01 9.99979656030E-01
|
|
As g
|
|
5.4650000E-01 9.99879979602E-01
|
|
As g
|
|
2.3900000E-01 9.99947505560E-01
|
|
end
|
|
basis "Se_aug-cc-pvqz_pt_sf_sc" SPHERICAL
|
|
Se s
|
|
1.5011000E+07 4.31390160023E-06 -1.38589794532E-06 5.47202523617E-07 -1.60760195656E-07
|
|
2.2475000E+06 3.27478866426E-05 -1.05216411681E-05 4.15353406453E-06 -1.21910237978E-06
|
|
5.1145000E+05 1.68242663147E-04 -5.40764488320E-05 2.13547295806E-05 -6.27658947682E-06
|
|
1.4487000E+05 6.95998396150E-04 -2.23880214252E-04 8.83834187327E-05 -2.59294640813E-05
|
|
4.7261000E+04 2.48328566476E-03 -8.00596391807E-04 3.16314536929E-04 -9.30257077558E-05
|
|
1.7062000E+04 7.90787679601E-03 -2.56246359669E-03 1.01244617086E-03 -2.96892505691E-04
|
|
6.6545000E+03 2.27987742681E-02 -7.47938433567E-03 2.96223177665E-03 -8.72050102247E-04
|
|
2.7598000E+03 5.92898670458E-02 -1.99820593230E-02 7.93419764165E-03 -2.32652346851E-03
|
|
1.2032000E+03 1.35260737904E-01 -4.83164354824E-02 1.93556225281E-02 -5.71355880170E-03
|
|
5.4653000E+02 2.53548603985E-01 -1.01927243987E-01 4.14211571732E-02 -1.21689281134E-02
|
|
2.5663000E+02 3.40935802506E-01 -1.72588691589E-01 7.26335224536E-02 -2.16605622631E-02
|
|
1.2314000E+02 2.53800947402E-01 -1.76931020534E-01 7.83220969501E-02 -2.30948526225E-02
|
|
5.8263000E+01 6.34497606373E-02 6.63507620166E-02 -3.42006706522E-02 9.63948926408E-03
|
|
2.9023000E+01 -3.25202051901E-04 5.04196660856E-01 -3.31911123731E-01 1.07363631941E-01
|
|
1.4465000E+01 1.60650820449E-03 4.85413353142E-01 -4.64972499508E-01 1.52440037792E-01
|
|
6.9348000E+00 -7.71039014201E-04 1.06266658004E-01 9.78429221723E-02 -3.46770376653E-02
|
|
3.3299000E+00 3.26911461029E-04 1.85577164522E-03 7.25033957405E-01 -3.46597745309E-01
|
|
1.5600000E+00 -1.51753971084E-04 1.64048422602E-03 4.34340660397E-01 -3.63185930069E-01
|
|
4.9291000E-01 6.05330492103E-05 -3.53981533510E-04 2.38781756570E-02 3.76880881623E-01
|
|
2.3525000E-01 -3.52884014543E-05 1.80503073717E-04 -5.19066116698E-03 6.40605009569E-01
|
|
1.0037000E-01 9.18334724465E-06 -5.52451063158E-05 1.24251482301E-03 2.32820603811E-01
|
|
Se s
|
|
4.9291000E-01 9.99970472357E-01
|
|
Se s
|
|
2.3525000E-01 9.99985907036E-01
|
|
Se s
|
|
1.0037000E-01 9.99993987118E-01
|
|
Se s
|
|
3.8152000E-02 9.99997714407E-01
|
|
Se p
|
|
2.5217000E+04 7.62156478395E-05 -3.03181277126E-05 7.31944132689E-06
|
|
5.9699000E+03 6.19273790421E-04 -2.47166039384E-04 5.95724616291E-05
|
|
1.9389000E+03 3.39604166478E-03 -1.35774271891E-03 3.28020829938E-04
|
|
7.4166000E+02 1.43766596374E-02 -5.80777798566E-03 1.40179948780E-03
|
|
3.1450000E+02 4.89496181357E-02 -2.00905968217E-02 4.86984435388E-03
|
|
1.4331000E+02 1.32145085340E-01 -5.62301036197E-02 1.36559543332E-02
|
|
6.8650000E+01 2.66940322400E-01 -1.18647348558E-01 2.90677452713E-02
|
|
3.3995000E+01 3.64674635978E-01 -1.72621289487E-01 4.24850298640E-02
|
|
1.7185000E+01 2.69138536626E-01 -8.94432845088E-02 2.05542143619E-02
|
|
8.5740000E+00 7.62534824462E-02 2.13031045233E-01 -6.54165594031E-02
|
|
4.2206000E+00 4.45456137734E-03 4.74454592476E-01 -1.44003219316E-01
|
|
2.0521000E+00 9.07176067226E-04 3.76783841225E-01 -1.41548548657E-01
|
|
9.6156000E-01 -5.41034260643E-04 8.90244486917E-02 6.93075454539E-02
|
|
4.2151000E-01 -2.15983686914E-04 2.61335555123E-03 4.09234536398E-01
|
|
1.7626000E-01 -2.43915420014E-04 1.32679915122E-03 4.90138365317E-01
|
|
7.0663000E-02 -3.58667337675E-04 3.29655029380E-05 2.01786318491E-01
|
|
Se p
|
|
4.2151000E-01 9.99957916835E-01
|
|
Se p
|
|
1.7626000E-01 9.99982401624E-01
|
|
Se p
|
|
7.0663000E-02 9.99992944646E-01
|
|
Se p
|
|
2.6569000E-02 9.99997347196E-01
|
|
Se d
|
|
1.1434000E+03 1.35561319869E-04
|
|
3.4533000E+02 1.28213693493E-03
|
|
1.3446000E+02 7.33827089250E-03
|
|
5.9567000E+01 2.87929858861E-02
|
|
2.8283000E+01 8.34019466574E-02
|
|
1.4061000E+01 1.80820263680E-01
|
|
7.1390000E+00 2.80989313495E-01
|
|
3.6148000E+00 3.21292853594E-01
|
|
1.8072000E+00 2.58856453373E-01
|
|
8.6944000E-01 1.20811469568E-01
|
|
3.7036000E-01 2.02648441005E-02
|
|
1.5300000E-01 2.92632862035E-04
|
|
Se d
|
|
8.6944000E-01 9.99878490914E-01
|
|
Se d
|
|
3.7036000E-01 9.99948233908E-01
|
|
Se d
|
|
1.5300000E-01 9.99978613709E-01
|
|
Se d
|
|
6.1900000E-02 9.99991347448E-01
|
|
Se f
|
|
7.0970000E-01 9.99872478352E-01
|
|
Se f
|
|
2.8400000E-01 9.99948963056E-01
|
|
Se f
|
|
1.2400000E-01 9.99977715160E-01
|
|
Se g
|
|
5.7300000E-01 9.99874161027E-01
|
|
Se g
|
|
2.6300000E-01 9.99942234676E-01
|
|
end
|
|
basis "Br_aug-cc-pvqz_pt_sf_sc" SPHERICAL
|
|
Br s
|
|
1.6475000E+07 4.17949144106E-06 -1.34869625850E-06 5.37800228410E-07 -1.65370561350E-07
|
|
2.4666000E+06 3.16809776365E-05 -1.02253341060E-05 4.07708023503E-06 -1.25250233963E-06
|
|
5.6131000E+05 1.62545528164E-04 -5.24752098840E-05 2.09270434458E-05 -6.43791507886E-06
|
|
1.5899000E+05 6.71595484697E-04 -2.17026828751E-04 8.65426111100E-05 -2.65741119695E-05
|
|
5.1869000E+04 2.39388112079E-03 -7.75075615481E-04 3.09235517420E-04 -9.51882162092E-05
|
|
1.8726000E+04 7.61715774803E-03 -2.47935755066E-03 9.89550426784E-04 -3.03717730985E-04
|
|
7.3036000E+03 2.19607181185E-02 -7.23107580315E-03 2.89163522180E-03 -8.91004876915E-04
|
|
3.0291000E+03 5.71635553139E-02 -1.93307870440E-02 7.75337336948E-03 -2.37957869359E-03
|
|
1.3208000E+03 1.30892989646E-01 -4.67962454171E-02 1.89212625502E-02 -5.84618270272E-03
|
|
6.0003000E+02 2.47444137875E-01 -9.92730372369E-02 4.07364996386E-02 -1.25264132171E-02
|
|
2.8190000E+02 3.38704474914E-01 -1.69612089446E-01 7.19361492045E-02 -2.24553434291E-02
|
|
1.3554000E+02 2.61122204708E-01 -1.80697699340E-01 8.07311663640E-02 -2.49286100781E-02
|
|
6.4870000E+01 7.06045642479E-02 4.60214050820E-02 -2.44088602973E-02 6.98344699235E-03
|
|
3.2129000E+01 8.05636599551E-04 4.87754799494E-01 -3.19218364604E-01 1.08131481917E-01
|
|
1.6037000E+01 1.45893895376E-03 5.01178450983E-01 -4.79444679456E-01 1.64945056279E-01
|
|
7.7849000E+00 -7.03381670140E-04 1.20869869087E-01 5.75147438115E-02 -2.01371527009E-02
|
|
3.7247000E+00 2.91023493824E-04 3.20423257275E-03 7.25534509760E-01 -3.64682695874E-01
|
|
1.7583000E+00 -1.43326487478E-04 1.59176978690E-03 4.58479520787E-01 -3.96347338990E-01
|
|
5.8331000E-01 5.84277275892E-05 -3.58344021799E-04 2.78639755681E-02 3.72364560930E-01
|
|
2.7856000E-01 -3.22501841215E-05 1.59985176145E-04 -5.18033844381E-03 6.60018080415E-01
|
|
1.1829000E-01 8.23653060393E-06 -5.15707936160E-05 1.28768684235E-03 2.35459047475E-01
|
|
Br s
|
|
5.8331000E-01 9.99965057294E-01
|
|
Br s
|
|
2.7856000E-01 9.99983312568E-01
|
|
Br s
|
|
1.1829000E-01 9.99992913595E-01
|
|
Br s
|
|
4.4270000E-02 9.99997347895E-01
|
|
Br p
|
|
2.6607000E+04 7.82143907180E-05 -3.15493515868E-05 8.14962074076E-06
|
|
6.2982000E+03 6.32719795346E-04 -2.56055326077E-04 6.61817359108E-05
|
|
2.0452000E+03 3.46222683238E-03 -1.40377344767E-03 3.62848786409E-04
|
|
7.8216000E+02 1.46377266070E-02 -5.99718306416E-03 1.55252645459E-03
|
|
3.3163000E+02 4.97819187528E-02 -2.07314608159E-02 5.37706318305E-03
|
|
1.5111000E+02 1.34104260795E-01 -5.79219008126E-02 1.50976684909E-02
|
|
7.2392000E+01 2.69847073015E-01 -1.21859444073E-01 3.19448511465E-02
|
|
3.5862000E+01 3.65386109091E-01 -1.75612657885E-01 4.65206070567E-02
|
|
1.8134000E+01 2.65095001411E-01 -8.53513059849E-02 2.02832994666E-02
|
|
9.0430000E+00 7.31765562047E-02 2.26369561997E-01 -7.41537250811E-02
|
|
4.4500000E+00 3.97050183224E-03 4.85975441196E-01 -1.63043393050E-01
|
|
2.1661000E+00 7.97532766549E-04 3.65090654825E-01 -1.45429912019E-01
|
|
9.9628000E-01 -5.89392135582E-04 7.48669814134E-02 1.11778180688E-01
|
|
4.5443000E-01 -2.19124653869E-04 7.73997622579E-04 4.35680397242E-01
|
|
1.9404000E-01 -2.56310745558E-04 1.73753111734E-03 4.64969604105E-01
|
|
7.8997000E-02 -3.88866926910E-04 -1.56504809531E-05 1.68379717340E-01
|
|
Br p
|
|
4.5443000E-01 9.99954630389E-01
|
|
Br p
|
|
1.9404000E-01 9.99980626470E-01
|
|
Br p
|
|
7.8997000E-02 9.99992112549E-01
|
|
Br p
|
|
3.0513000E-02 9.99996953406E-01
|
|
Br d
|
|
1.2896000E+03 1.24548955712E-04
|
|
3.8975000E+02 1.18138240009E-03
|
|
1.5176000E+02 6.82502566681E-03
|
|
6.7223000E+01 2.72641860411E-02
|
|
3.1913000E+01 8.04839810229E-02
|
|
1.5857000E+01 1.78271991110E-01
|
|
8.0545000E+00 2.82343640568E-01
|
|
4.0887000E+00 3.25844720888E-01
|
|
2.0556000E+00 2.59171570932E-01
|
|
9.9509000E-01 1.15592772942E-01
|
|
4.2313000E-01 1.79854796889E-02
|
|
1.7790000E-01 2.39323811782E-04
|
|
Br d
|
|
9.9509000E-01 9.99860934831E-01
|
|
Br d
|
|
4.2313000E-01 9.99940858871E-01
|
|
Br d
|
|
1.7790000E-01 9.99975133345E-01
|
|
Br d
|
|
8.2900000E-02 9.99988412069E-01
|
|
Br f
|
|
8.2570000E-01 9.99851640348E-01
|
|
Br f
|
|
3.4070000E-01 9.99938774712E-01
|
|
Br f
|
|
1.7480000E-01 9.99968586059E-01
|
|
Br g
|
|
6.4910000E-01 9.99857452484E-01
|
|
Br g
|
|
3.1100000E-01 9.99931693195E-01
|
|
end
|
|
basis "Kr_aug-cc-pvqz_pt_sf_sc" SPHERICAL
|
|
Kr s
|
|
1.8226108E+07 4.00315952629E-06 -1.29740244139E-06 5.22272842728E-07 -1.66804068486E-07
|
|
2.7288025E+06 3.02975793791E-05 -9.82257134653E-06 3.95421432027E-06 -1.26172625423E-06
|
|
6.2099771E+05 1.55223233183E-04 -5.03255752553E-05 2.02598301946E-05 -6.47357759486E-06
|
|
1.7589958E+05 6.40537798998E-04 -2.07926199330E-04 8.37168338075E-05 -2.67004215017E-05
|
|
5.7387497E+04 2.28094371839E-03 -7.41551600343E-04 2.98641579003E-04 -9.54805889322E-05
|
|
2.0717181E+04 7.25453441423E-03 -2.37162714760E-03 9.55767285942E-04 -3.04692675988E-04
|
|
8.0788899E+03 2.09247536501E-02 -6.91331833542E-03 2.79016323625E-03 -8.92967538102E-04
|
|
3.3495170E+03 5.45915206745E-02 -1.85162925274E-02 7.49857229499E-03 -2.39038550557E-03
|
|
1.4597812E+03 1.25677891401E-01 -4.49309345296E-02 1.83269356751E-02 -5.88129884361E-03
|
|
6.6289391E+02 2.40151594943E-01 -9.60196760267E-02 3.97619498788E-02 -1.26997854436E-02
|
|
3.1139215E+02 3.35915286481E-01 -1.65964957523E-01 7.08796759657E-02 -2.29779677395E-02
|
|
1.4993751E+02 2.69620260848E-01 -1.84538454502E-01 8.31181916955E-02 -2.66750366949E-02
|
|
7.2498249E+01 7.95757893473E-02 2.45097818735E-02 -1.39209579446E-02 3.81963746999E-03
|
|
3.5569354E+01 2.31292286330E-03 4.69381129595E-01 -3.05140111246E-01 1.07338432725E-01
|
|
1.7766633E+01 1.25198981493E-03 5.16523269470E-01 -4.92392996796E-01 1.76354730900E-01
|
|
8.7123830E+00 -6.07725004539E-04 1.37028345122E-01 1.75948698069E-02 -4.50212046521E-03
|
|
4.1449710E+00 2.42439001860E-04 4.81687794070E-03 7.24348462508E-01 -3.79395546994E-01
|
|
1.9696490E+00 -1.28598682605E-04 1.50833237732E-03 4.81230428646E-01 -4.27663503085E-01
|
|
6.7995200E-01 5.34672496203E-05 -3.55283773881E-04 3.20318642379E-02 3.67631886367E-01
|
|
3.2450200E-01 -2.78679039470E-05 1.35630614807E-04 -5.13541478087E-03 6.76954388539E-01
|
|
1.3744100E-01 7.03106615871E-06 -4.77634309984E-05 1.34513734575E-03 2.38815280687E-01
|
|
Kr s
|
|
6.7995200E-01 9.99959268441E-01
|
|
Kr s
|
|
3.2450200E-01 9.99980560456E-01
|
|
Kr s
|
|
1.3744100E-01 9.99991766331E-01
|
|
Kr s
|
|
5.0388000E-02 9.99996981382E-01
|
|
Kr p
|
|
2.8600831E+04 7.76014899375E-05 -3.17320985976E-05 8.60586774971E-06
|
|
6.7709912E+03 6.24394611541E-04 -2.56112027169E-04 6.95682949449E-05
|
|
2.1990489E+03 3.40765493048E-03 -1.40065727692E-03 3.80102782246E-04
|
|
8.4117957E+02 1.43966533655E-02 -5.97830031205E-03 1.62664214088E-03
|
|
3.5676633E+02 4.89961641055E-02 -2.06834068765E-02 5.63280616365E-03
|
|
1.6263620E+02 1.32324222168E-01 -5.79190246071E-02 1.58745625634E-02
|
|
7.7966035E+01 2.67520306577E-01 -1.22495324259E-01 3.37254515835E-02
|
|
3.8661489E+01 3.64735337526E-01 -1.77677073705E-01 4.95780714776E-02
|
|
1.9576791E+01 2.67589039641E-01 -8.89152135972E-02 2.20625955234E-02
|
|
9.7917610E+00 7.53891977161E-02 2.24563498075E-01 -7.77434258001E-02
|
|
4.8353830E+00 4.21883888890E-03 4.90436456384E-01 -1.76503650376E-01
|
|
2.3681250E+00 7.37035075667E-04 3.64968973639E-01 -1.52019629945E-01
|
|
1.0899960E+00 -6.19777051161E-04 7.21141181162E-02 1.36164536947E-01
|
|
5.0458800E-01 -2.31996087949E-04 -9.22598252881E-05 4.49509409982E-01
|
|
2.1845500E-01 -2.55250660809E-04 1.26364326829E-03 4.48109266167E-01
|
|
8.9959000E-02 -4.21214897474E-04 -2.16659667420E-04 1.53278119832E-01
|
|
Kr p
|
|
5.0458800E-01 9.99949623124E-01
|
|
Kr p
|
|
2.1845500E-01 9.99978188895E-01
|
|
Kr p
|
|
8.9959000E-02 9.99991018065E-01
|
|
Kr p
|
|
3.4457000E-02 9.99996559616E-01
|
|
Kr d
|
|
1.4377792E+03 1.16558140028E-04
|
|
4.3426846E+02 1.11067776954E-03
|
|
1.6892699E+02 6.47651573661E-03
|
|
7.4777535E+01 2.62314798528E-02
|
|
3.5516024E+01 7.84256556434E-02
|
|
1.7671051E+01 1.75972612501E-01
|
|
9.0046110E+00 2.82266228467E-01
|
|
4.5947730E+00 3.28558008132E-01
|
|
2.3264860E+00 2.59545120742E-01
|
|
1.1332470E+00 1.12279314382E-01
|
|
4.8130700E-01 1.65709992695E-02
|
|
2.0530000E-01 2.12437222821E-04
|
|
Kr d
|
|
1.1332470E+00 9.99841632470E-01
|
|
Kr d
|
|
4.8130700E-01 9.99932728380E-01
|
|
Kr d
|
|
2.0530000E-01 9.99971303594E-01
|
|
Kr d
|
|
1.0390000E-01 9.99985476720E-01
|
|
Kr f
|
|
9.5570000E-01 9.99828289189E-01
|
|
Kr f
|
|
4.1300000E-01 9.99925783745E-01
|
|
Kr f
|
|
2.2560000E-01 9.99959457244E-01
|
|
Kr g
|
|
7.3950000E-01 9.99837605478E-01
|
|
Kr g
|
|
3.5900000E-01 9.99921152098E-01
|
|
end
|