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1701 lines
64 KiB
Text
1701 lines
64 KiB
Text
# $Id$
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basis "H_aug-cc-pv5z_pt_sf_sc" SPHERICAL
|
|
H s
|
|
4.0200000E+02 2.79447563984E-04
|
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6.0240000E+01 2.16562288605E-03
|
|
1.3730000E+01 1.12022216271E-02
|
|
3.9050000E+00 4.48798016549E-02
|
|
1.2830000E+00 1.42302392436E-01
|
|
4.6550000E-01 3.30979866771E-01
|
|
1.8110000E-01 4.36261042171E-01
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|
7.2790000E-02 1.76433761598E-01
|
|
H s
|
|
1.2830000E+00 9.99923148488E-01
|
|
H s
|
|
4.6550000E-01 9.99972114267E-01
|
|
H s
|
|
1.8110000E-01 9.99989150903E-01
|
|
H s
|
|
7.2790000E-02 9.99995639345E-01
|
|
H s
|
|
2.0700000E-02 9.99998759912E-01
|
|
H p
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|
4.5160000E+00 9.99549443931E-01
|
|
H p
|
|
1.7120000E+00 9.99829113433E-01
|
|
H p
|
|
6.4900000E-01 9.99935206980E-01
|
|
H p
|
|
2.4600000E-01 9.99975438848E-01
|
|
H p
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|
7.4400000E-02 9.99992571530E-01
|
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H d
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2.9500000E+00 9.99587927379E-01
|
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H d
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1.2060000E+00 9.99831468429E-01
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H d
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4.9300000E-01 9.99931094259E-01
|
|
H d
|
|
1.5600000E-01 9.99978194386E-01
|
|
H f
|
|
8.7500000E-01 9.99842784649E-01
|
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H f
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|
2.5060000E+00 9.99549962327E-01
|
|
H f
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|
2.7400000E-01 9.99950759979E-01
|
|
H g
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2.3580000E+00 9.99482498881E-01
|
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H g
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5.4300000E-01 9.99880748102E-01
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end
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basis "He_aug-cc-pv5z_pt_sf_sc" SPHERICAL
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He s
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1.1450000E+03 3.58669790560E-04
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1.7170000E+02 2.77177387557E-03
|
|
3.9070000E+01 1.42537433249E-02
|
|
1.1040000E+01 5.55731418683E-02
|
|
3.5660000E+00 1.62099228720E-01
|
|
1.2400000E+00 3.32196229940E-01
|
|
4.4730000E-01 4.19596255481E-01
|
|
1.6400000E-01 1.86107945433E-01
|
|
He s
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|
3.5660000E+00 9.99786447414E-01
|
|
He s
|
|
1.2400000E+00 9.99925723852E-01
|
|
He s
|
|
4.4730000E-01 9.99973204486E-01
|
|
He s
|
|
1.6400000E-01 9.99990175290E-01
|
|
He s
|
|
4.6640000E-02 9.99997205914E-01
|
|
He p
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1.0153000E+01 9.98988026751E-01
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|
He p
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|
3.6270000E+00 9.99638083157E-01
|
|
He p
|
|
1.2960000E+00 9.99870628021E-01
|
|
He p
|
|
4.6300000E-01 9.99953774842E-01
|
|
He p
|
|
1.4000000E-01 9.99986021854E-01
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|
He d
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|
7.6660000E+00 9.98930382917E-01
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|
He d
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|
2.6470000E+00 9.99630225178E-01
|
|
He d
|
|
9.1400000E-01 9.99872264775E-01
|
|
He d
|
|
2.8920000E-01 9.99959577043E-01
|
|
He f
|
|
5.4110000E+00 9.99029142539E-01
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|
He f
|
|
1.7070000E+00 9.99693374241E-01
|
|
He f
|
|
5.3450000E-01 9.99903953761E-01
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|
He g
|
|
3.4300000E+00 9.99247535971E-01
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|
He g
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7.8990000E-01 9.99826540922E-01
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end
|
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basis "B_aug-cc-pv5z_pt_sf_sc" SPHERICAL
|
|
B s
|
|
6.8260000E+04 2.38605894756E-05 -4.81453356132E-06
|
|
1.0230000E+04 1.85308551524E-04 -3.75063548243E-05
|
|
2.3280000E+03 9.72196334755E-04 -1.96074151600E-04
|
|
6.6040000E+02 4.06354325202E-03 -8.25983487762E-04
|
|
2.1620000E+02 1.44191551149E-02 -2.92800801319E-03
|
|
7.8600000E+01 4.39440745530E-02 -9.15054631192E-03
|
|
3.0980000E+01 1.13119182904E-01 -2.41274308901E-02
|
|
1.2960000E+01 2.33863188255E-01 -5.47856156002E-02
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|
5.6590000E+00 3.53891327882E-01 -9.69488131314E-02
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|
2.5560000E+00 3.01375766831E-01 -1.37443300834E-01
|
|
1.1750000E+00 8.74377121028E-02 -4.43166638535E-02
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|
4.2490000E-01 2.81521148238E-03 3.24629411209E-01
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|
1.7120000E-01 4.25651744645E-05 5.70313959164E-01
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|
6.9130000E-02 7.81120647983E-05 2.43146755314E-01
|
|
B s
|
|
1.1750000E+00 9.99929616888E-01
|
|
B s
|
|
4.2490000E-01 9.99974546299E-01
|
|
B s
|
|
1.7120000E-01 9.99989743969E-01
|
|
B s
|
|
6.9130000E-02 9.99995858605E-01
|
|
B s
|
|
2.6100000E-02 9.99998436411E-01
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|
B p
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|
6.6440000E+01 8.39512523120E-04
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1.5710000E+01 6.41101917972E-03
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|
4.9360000E+00 2.80789325207E-02
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|
1.7700000E+00 9.21361253880E-02
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|
7.0080000E-01 2.24110222326E-01
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|
2.9010000E-01 3.69842529449E-01
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|
1.2110000E-01 3.74455052704E-01
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4.9730000E-02 1.39185682867E-01
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B p
|
|
7.0080000E-01 9.99930036141E-01
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|
B p
|
|
2.9010000E-01 9.99971036032E-01
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|
B p
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|
1.2110000E-01 9.99987908864E-01
|
|
B p
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4.9730000E-02 9.99995034686E-01
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|
B p
|
|
1.5700000E-02 9.99998432417E-01
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B d
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2.0100000E+00 9.99719168382E-01
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B d
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7.9600000E-01 9.99888752597E-01
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B d
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3.1600000E-01 9.99955831355E-01
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B d
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|
1.2500000E-01 9.99982527423E-01
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B d
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4.3100000E-02 9.99993975337E-01
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B f
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1.2150000E+00 9.99781718218E-01
|
|
B f
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|
5.2500000E-01 9.99905660573E-01
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B f
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2.2700000E-01 9.99959205667E-01
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|
B f
|
|
8.4300000E-02 9.99984849717E-01
|
|
B g
|
|
1.1240000E+00 9.99753204994E-01
|
|
B g
|
|
4.6100000E-01 9.99898753536E-01
|
|
B g
|
|
2.0200000E-01 9.99955631693E-01
|
|
B h
|
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8.3400000E-01 9.99783573969E-01
|
|
B h
|
|
3.8400000E-01 9.99900330561E-01
|
|
end
|
|
basis "C_aug-cc-pv5z_pt_sf_sc" SPHERICAL
|
|
C s
|
|
9.6770000E+04 2.46273560906E-05 -5.25905234107E-06
|
|
1.4500000E+04 1.91225153464E-04 -4.09407173736E-05
|
|
3.3000000E+03 1.00300673817E-03 -2.14149375961E-04
|
|
9.3580000E+02 4.19501271251E-03 -9.01964914969E-04
|
|
3.0620000E+02 1.48905426895E-02 -3.20403502673E-03
|
|
1.1130000E+02 4.53677215224E-02 -1.00068122630E-02
|
|
4.3900000E+01 1.16601039988E-01 -2.64812336613E-02
|
|
1.8400000E+01 2.40314131984E-01 -6.02055587568E-02
|
|
8.0540000E+00 3.58716949193E-01 -1.07152407929E-01
|
|
3.6370000E+00 2.93716700797E-01 -1.44532729621E-01
|
|
1.6560000E+00 7.74840573788E-02 -2.41789911409E-02
|
|
6.3330000E-01 2.28431168284E-03 3.52351925714E-01
|
|
2.5450000E-01 5.02835343177E-04 5.58580621244E-01
|
|
1.0190000E-01 3.54720241863E-05 2.24881002594E-01
|
|
C s
|
|
1.6560000E+00 9.99900809660E-01
|
|
C s
|
|
6.3330000E-01 9.99962062880E-01
|
|
C s
|
|
2.5450000E-01 9.99984753870E-01
|
|
C s
|
|
1.0190000E-01 9.99993895461E-01
|
|
C s
|
|
3.9400000E-02 9.99997639643E-01
|
|
C p
|
|
1.0180000E+02 8.85978796925E-04
|
|
2.4040000E+01 6.92776047414E-03
|
|
7.5710000E+00 3.14526600496E-02
|
|
2.7320000E+00 1.03498524899E-01
|
|
1.0850000E+00 2.38480242081E-01
|
|
4.4960000E-01 3.64015395570E-01
|
|
1.8760000E-01 3.54082235515E-01
|
|
7.6060000E-02 1.48343341608E-01
|
|
C p
|
|
1.0850000E+00 9.99891686968E-01
|
|
C p
|
|
4.4960000E-01 9.99955112572E-01
|
|
C p
|
|
1.8760000E-01 9.99981269438E-01
|
|
C p
|
|
7.6060000E-02 9.99992405789E-01
|
|
C p
|
|
2.7200000E-02 9.99997284193E-01
|
|
C d
|
|
3.1340000E+00 9.99562244594E-01
|
|
C d
|
|
1.2330000E+00 9.99827696453E-01
|
|
C d
|
|
4.8500000E-01 9.99932212274E-01
|
|
C d
|
|
1.9100000E-01 9.99973302326E-01
|
|
C d
|
|
7.0100000E-02 9.99990201249E-01
|
|
C f
|
|
2.0060000E+00 9.99639698656E-01
|
|
C f
|
|
8.3800000E-01 9.99849430889E-01
|
|
C f
|
|
3.5000000E-01 9.99937103642E-01
|
|
C f
|
|
1.3800000E-01 9.99975199238E-01
|
|
C g
|
|
1.7530000E+00 9.99615187913E-01
|
|
C g
|
|
6.7800000E-01 9.99851107441E-01
|
|
C g
|
|
3.1900000E-01 9.99929936319E-01
|
|
C h
|
|
1.2590000E+00 9.99673346961E-01
|
|
C h
|
|
5.8600000E-01 9.99847914016E-01
|
|
end
|
|
basis "N_aug-cc-pv5z_pt_sf_sc" SPHERICAL
|
|
N s
|
|
1.2920000E+05 2.54675100453E-05 -5.64123491669E-06
|
|
1.9350000E+04 1.97701583607E-04 -4.38838315417E-05
|
|
4.4040000E+03 1.03714419072E-03 -2.29760608518E-04
|
|
1.2480000E+03 4.34121056461E-03 -9.67671910917E-04
|
|
4.0800000E+02 1.54250398748E-02 -3.44672501810E-03
|
|
1.4820000E+02 4.69623289934E-02 -1.07517079735E-02
|
|
5.8500000E+01 1.20255355718E-01 -2.84822219041E-02
|
|
2.4590000E+01 2.45790472088E-01 -6.44223097085E-02
|
|
1.0810000E+01 3.61278938637E-01 -1.14620860920E-01
|
|
4.8820000E+00 2.86982426145E-01 -1.47761932192E-01
|
|
2.1950000E+00 6.98807238385E-02 -6.30827900705E-03
|
|
8.7150000E-01 1.74071799602E-03 3.72601764162E-01
|
|
3.5040000E-01 8.28730983521E-04 5.47267448187E-01
|
|
1.3970000E-01 5.07846716894E-06 2.10691247215E-01
|
|
N s
|
|
2.1950000E+00 9.99868532190E-01
|
|
N s
|
|
8.7150000E-01 9.99947795062E-01
|
|
N s
|
|
3.5040000E-01 9.99979009072E-01
|
|
N s
|
|
1.3970000E-01 9.99991631003E-01
|
|
N s
|
|
5.1800000E-02 9.99996896793E-01
|
|
N p
|
|
1.4700000E+02 8.84926062977E-04
|
|
3.4760000E+01 7.01792575786E-03
|
|
1.1000000E+01 3.25313975910E-02
|
|
3.9950000E+00 1.07600210147E-01
|
|
1.5870000E+00 2.43335299860E-01
|
|
6.5330000E-01 3.62494597573E-01
|
|
2.6860000E-01 3.47504157830E-01
|
|
1.0670000E-01 1.55096483000E-01
|
|
N p
|
|
1.5870000E+00 9.99841587144E-01
|
|
N p
|
|
6.5330000E-01 9.99934777737E-01
|
|
N p
|
|
2.6860000E-01 9.99973182521E-01
|
|
N p
|
|
1.0670000E-01 9.99989346595E-01
|
|
N p
|
|
3.6900000E-02 9.99996315695E-01
|
|
N d
|
|
4.6470000E+00 9.99351145669E-01
|
|
N d
|
|
1.8130000E+00 9.99746680668E-01
|
|
N d
|
|
7.0700000E-01 9.99901188946E-01
|
|
N d
|
|
2.7600000E-01 9.99961421952E-01
|
|
N d
|
|
9.7100000E-02 9.99986427211E-01
|
|
N f
|
|
2.9420000E+00 9.99471734889E-01
|
|
N f
|
|
1.2040000E+00 9.99783693696E-01
|
|
N f
|
|
4.9300000E-01 9.99911409908E-01
|
|
N f
|
|
1.9200000E-01 9.99965495168E-01
|
|
N g
|
|
2.5110000E+00 9.99448952421E-01
|
|
N g
|
|
9.4200000E-01 9.99793152229E-01
|
|
N g
|
|
4.3600000E-01 9.99904243219E-01
|
|
N h
|
|
1.7680000E+00 9.99541388974E-01
|
|
N h
|
|
7.8800000E-01 9.99795506933E-01
|
|
end
|
|
basis "O_aug-cc-pv5z_pt_sf_sc" SPHERICAL
|
|
O s
|
|
1.6420000E+05 2.65442738998E-05 -6.03377135449E-06
|
|
2.4590000E+04 2.06122972762E-04 -4.69328875406E-05
|
|
5.5920000E+03 1.08242310518E-03 -2.46134603477E-04
|
|
1.5820000E+03 4.54375737958E-03 -1.03893337618E-03
|
|
5.1610000E+02 1.61673404843E-02 -3.71127234256E-03
|
|
1.8720000E+02 4.92097093131E-02 -1.15724722820E-02
|
|
7.3930000E+01 1.25032444416E-01 -3.05549682812E-02
|
|
3.1220000E+01 2.51779518108E-01 -6.83336545315E-02
|
|
1.3810000E+01 3.62200419112E-01 -1.20570571219E-01
|
|
6.2560000E+00 2.78595716700E-01 -1.48202812445E-01
|
|
2.7760000E+00 6.33440935254E-02 1.08272821028E-02
|
|
1.1380000E+00 1.04154323258E-03 3.86402484698E-01
|
|
4.6000000E-01 1.13891411708E-03 5.36215874917E-01
|
|
1.8290000E-01 -3.62259617795E-05 2.00617446998E-01
|
|
O s
|
|
2.7760000E+00 9.99833743612E-01
|
|
O s
|
|
1.1380000E+00 9.99931832947E-01
|
|
O s
|
|
4.6000000E-01 9.99972443728E-01
|
|
O s
|
|
1.8290000E-01 9.99989043073E-01
|
|
O s
|
|
6.5500000E-02 9.99996076067E-01
|
|
O p
|
|
1.9550000E+02 9.20570816187E-04
|
|
4.6160000E+01 7.38866794686E-03
|
|
1.4580000E+01 3.49307883106E-02
|
|
5.2960000E+00 1.15327782386E-01
|
|
2.0940000E+00 2.55775253229E-01
|
|
8.4710000E-01 3.71355455982E-01
|
|
3.3680000E-01 3.43369470531E-01
|
|
1.2850000E-01 1.35309748815E-01
|
|
O p
|
|
2.0940000E+00 9.99790997093E-01
|
|
O p
|
|
8.4710000E-01 9.99915432514E-01
|
|
O p
|
|
3.3680000E-01 9.99966373712E-01
|
|
O p
|
|
1.2850000E-01 9.99987170033E-01
|
|
O p
|
|
4.4600000E-02 9.99995546889E-01
|
|
O d
|
|
5.8790000E+00 9.99179366192E-01
|
|
O d
|
|
2.3070000E+00 9.99677695396E-01
|
|
O d
|
|
9.0500000E-01 9.99873522288E-01
|
|
O d
|
|
3.5500000E-01 9.99950380628E-01
|
|
O d
|
|
1.3100000E-01 9.99981688765E-01
|
|
O f
|
|
4.0160000E+00 9.99279126932E-01
|
|
O f
|
|
1.5540000E+00 9.99720844182E-01
|
|
O f
|
|
6.0100000E-01 9.99892006357E-01
|
|
O f
|
|
2.3700000E-01 9.99957408691E-01
|
|
O g
|
|
3.3500000E+00 9.99265063948E-01
|
|
O g
|
|
1.1890000E+00 9.99738939457E-01
|
|
O g
|
|
5.1700000E-01 9.99886457021E-01
|
|
O h
|
|
2.3190000E+00 9.99398610110E-01
|
|
O h
|
|
1.0240000E+00 9.99734290839E-01
|
|
end
|
|
basis "F_aug-cc-pv5z_pt_sf_sc" SPHERICAL
|
|
F s
|
|
2.1140000E+05 2.61476202263E-05 -6.05902360236E-06
|
|
3.1660000E+04 2.03018733021E-04 -4.71214562351E-05
|
|
7.2020000E+03 1.06439473219E-03 -2.46742386984E-04
|
|
2.0400000E+03 4.45975468471E-03 -1.03947438271E-03
|
|
6.6640000E+02 1.58400302530E-02 -3.70702409026E-03
|
|
2.4200000E+02 4.82670901930E-02 -1.15705087022E-02
|
|
9.5530000E+01 1.23453497166E-01 -3.07708907403E-02
|
|
4.0230000E+01 2.51636340132E-01 -6.97117663743E-02
|
|
1.7720000E+01 3.64223922374E-01 -1.24036288253E-01
|
|
8.0050000E+00 2.79170677521E-01 -1.49837662501E-01
|
|
3.5380000E+00 6.33282316294E-02 1.75060231170E-02
|
|
1.4580000E+00 1.10791111483E-03 3.93408070309E-01
|
|
5.8870000E-01 1.25270480429E-03 5.31623201259E-01
|
|
2.3240000E-01 -3.42731480702E-05 1.95463761867E-01
|
|
F s
|
|
3.5380000E+00 9.99788123603E-01
|
|
F s
|
|
1.4580000E+00 9.99912667590E-01
|
|
F s
|
|
5.8870000E-01 9.99964734431E-01
|
|
F s
|
|
2.3240000E-01 9.99986077765E-01
|
|
F s
|
|
8.0600000E-02 9.99995171473E-01
|
|
F p
|
|
2.4190000E+02 1.00774061059E-03
|
|
5.7170000E+01 8.07639190014E-03
|
|
1.8130000E+01 3.80905720369E-02
|
|
6.6240000E+00 1.23814044889E-01
|
|
2.6220000E+00 2.65989289759E-01
|
|
1.0570000E+00 3.71640887390E-01
|
|
4.1760000E-01 3.32805509280E-01
|
|
1.5740000E-01 1.28561910340E-01
|
|
F p
|
|
2.6220000E+00 9.99738320967E-01
|
|
F p
|
|
1.0570000E+00 9.99894481635E-01
|
|
F p
|
|
4.1760000E-01 9.99958307177E-01
|
|
F p
|
|
1.5740000E-01 9.99984284617E-01
|
|
F p
|
|
5.5000000E-02 9.99994508505E-01
|
|
F d
|
|
7.7600000E+00 9.98917291782E-01
|
|
F d
|
|
3.0320000E+00 9.99576481509E-01
|
|
F d
|
|
1.1850000E+00 9.99834402221E-01
|
|
F d
|
|
4.6300000E-01 9.99935286839E-01
|
|
F d
|
|
1.7200000E-01 9.99975958006E-01
|
|
F f
|
|
5.3980000E+00 9.99031471148E-01
|
|
F f
|
|
2.0780000E+00 9.99626774914E-01
|
|
F f
|
|
8.0000000E-01 9.99856256915E-01
|
|
F f
|
|
3.3100000E-01 9.99940517666E-01
|
|
F g
|
|
4.3380000E+00 9.99048667613E-01
|
|
F g
|
|
1.5130000E+00 9.99667841695E-01
|
|
F g
|
|
6.6300000E-01 9.99854400699E-01
|
|
F h
|
|
2.9950000E+00 9.99223536311E-01
|
|
F h
|
|
1.3260000E+00 9.99655973816E-01
|
|
end
|
|
basis "Ne_aug-cc-pv5z_pt_sf_sc" SPHERICAL
|
|
Ne s
|
|
2.6270000E+05 2.60909835226E-05 -6.13793421246E-06
|
|
3.9350000E+04 2.02332267728E-04 -4.76639359903E-05
|
|
8.9550000E+03 1.06036573417E-03 -2.49585761948E-04
|
|
2.5380000E+03 4.43349683785E-03 -1.04870052917E-03
|
|
8.2990000E+02 1.57401200856E-02 -3.74116742132E-03
|
|
3.0150000E+02 4.79499509278E-02 -1.16655474086E-02
|
|
1.1900000E+02 1.23219148324E-01 -3.12241755731E-02
|
|
5.0000000E+01 2.52630719592E-01 -7.11519648012E-02
|
|
2.1980000E+01 3.65933424046E-01 -1.27323802841E-01
|
|
9.8910000E+00 2.78874577534E-01 -1.50721068156E-01
|
|
4.3270000E+00 6.13879822199E-02 2.59973539566E-02
|
|
1.8040000E+00 9.31534020089E-04 4.00641116460E-01
|
|
7.2880000E-01 1.36021791219E-03 5.25908984099E-01
|
|
2.8670000E-01 -3.70061192203E-05 1.89546126738E-01
|
|
Ne s
|
|
4.3270000E+00 9.99740894692E-01
|
|
Ne s
|
|
1.8040000E+00 9.99891946472E-01
|
|
Ne s
|
|
7.2880000E-01 9.99956342491E-01
|
|
Ne s
|
|
2.8670000E-01 9.99982824947E-01
|
|
Ne s
|
|
9.5700000E-02 9.99994266882E-01
|
|
Ne p
|
|
2.9910000E+02 1.04615907384E-03
|
|
7.0730000E+01 8.40553963516E-03
|
|
2.2480000E+01 3.97543561868E-02
|
|
8.2460000E+00 1.28109603233E-01
|
|
3.2690000E+00 2.70244702138E-01
|
|
1.3150000E+00 3.70771725822E-01
|
|
5.1580000E-01 3.28380332138E-01
|
|
1.9180000E-01 1.27650378356E-01
|
|
Ne p
|
|
3.2690000E+00 9.99673785790E-01
|
|
Ne p
|
|
1.3150000E+00 9.99868731792E-01
|
|
Ne p
|
|
5.1580000E-01 9.99948503844E-01
|
|
Ne p
|
|
1.9180000E-01 9.99980850111E-01
|
|
Ne p
|
|
6.5400000E-02 9.99993470125E-01
|
|
Ne d
|
|
9.8370000E+00 9.98628184074E-01
|
|
Ne d
|
|
3.8440000E+00 9.99463163847E-01
|
|
Ne d
|
|
1.5020000E+00 9.99790119079E-01
|
|
Ne d
|
|
5.8700000E-01 9.99917957901E-01
|
|
Ne d
|
|
2.1300000E-01 9.99970227359E-01
|
|
Ne f
|
|
7.0900000E+00 9.98728550672E-01
|
|
Ne f
|
|
2.7380000E+00 9.99508334093E-01
|
|
Ne f
|
|
1.0570000E+00 9.99810094550E-01
|
|
Ne f
|
|
4.2500000E-01 9.99923627624E-01
|
|
Ne g
|
|
5.4600000E+00 9.98803117571E-01
|
|
Ne g
|
|
1.8800000E+00 9.99587329151E-01
|
|
Ne g
|
|
8.0900000E-01 9.99822347916E-01
|
|
Ne h
|
|
3.7760000E+00 9.99021400544E-01
|
|
Ne h
|
|
1.6280000E+00 9.99577677920E-01
|
|
end
|
|
basis "Al_aug-cc-pv5z_pt_sf_sc" SPHERICAL
|
|
Al s
|
|
3.2690000E+06 2.19973581948E-06 -5.73682140927E-07 1.32518719506E-07
|
|
4.8940000E+05 1.70339278626E-05 -4.44483515927E-06 1.02572537519E-06
|
|
1.1140000E+05 8.93589873550E-05 -2.33030239485E-05 5.38540751628E-06
|
|
3.1560000E+04 3.75647763256E-04 -9.80981576415E-05 2.26282363836E-05
|
|
1.0320000E+04 1.35946702848E-03 -3.54975135123E-04 8.20867777976E-05
|
|
3.7310000E+03 4.41135863505E-03 -1.15700812244E-03 2.66823317269E-04
|
|
1.4560000E+03 1.30246946842E-02 -3.43399139993E-03 7.95170532601E-04
|
|
6.0410000E+02 3.50778348671E-02 -9.41933479949E-03 2.17454139632E-03
|
|
2.6350000E+02 8.47533411112E-02 -2.34965189052E-02 5.46642250167E-03
|
|
1.1980000E+02 1.76283306654E-01 -5.26413500959E-02 1.22362513329E-02
|
|
5.6320000E+01 2.91972231809E-01 -1.00179133784E-01 2.37460707382E-02
|
|
2.7190000E+01 3.27250543663E-01 -1.50331489350E-01 3.60278215837E-02
|
|
1.3260000E+01 1.85917999727E-01 -1.17548434723E-01 2.99538062839E-02
|
|
6.0520000E+00 3.08011658233E-02 1.10558878008E-01 -3.17003761756E-02
|
|
2.9810000E+00 -5.01194746732E-04 4.12189568108E-01 -1.19476418057E-01
|
|
1.4760000E+00 1.47528252649E-03 4.55719993238E-01 -2.11588036947E-01
|
|
7.3340000E-01 -2.75069391055E-04 1.73908781140E-01 -1.55672567415E-01
|
|
2.4470000E-01 1.17505447851E-04 7.53554653265E-03 3.41737257258E-01
|
|
1.0880000E-01 -6.54550747168E-05 -1.62294320315E-03 6.11900378354E-01
|
|
4.6720000E-02 1.74042783646E-05 4.35330729482E-04 2.33305378038E-01
|
|
Al s
|
|
7.3340000E-01 9.99956066957E-01
|
|
Al s
|
|
2.4470000E-01 9.99985340936E-01
|
|
Al s
|
|
1.0880000E-01 9.99993482106E-01
|
|
Al s
|
|
4.6720000E-02 9.99997201122E-01
|
|
Al s
|
|
1.7700000E-02 9.99998939634E-01
|
|
Al p
|
|
1.4610000E+03 2.13283757919E-04 -3.80066353529E-05
|
|
3.4620000E+02 1.83208271390E-03 -3.32282780896E-04
|
|
1.1220000E+02 9.79942829625E-03 -1.75308125987E-03
|
|
4.2510000E+01 3.79607776716E-02 -6.96726676772E-03
|
|
1.7720000E+01 1.11064541803E-01 -2.02939517111E-02
|
|
7.8520000E+00 2.34302855915E-01 -4.48201410157E-02
|
|
3.5710000E+00 3.44993715144E-01 -6.42088834353E-02
|
|
1.6370000E+00 3.31027870508E-01 -7.50992174489E-02
|
|
7.3820000E-01 1.46884821572E-01 7.58516206573E-04
|
|
2.5770000E-01 1.21110840549E-02 2.87407707046E-01
|
|
9.7730000E-02 -9.05067223768E-04 5.42527768902E-01
|
|
3.6900000E-02 3.88228562249E-04 3.02799082779E-01
|
|
Al p
|
|
7.3820000E-01 9.99926302813E-01
|
|
Al p
|
|
2.5770000E-01 9.99974270748E-01
|
|
Al p
|
|
9.7730000E-02 9.99990242185E-01
|
|
Al p
|
|
3.6900000E-02 9.99996315695E-01
|
|
Al p
|
|
1.1500000E-02 9.99998851770E-01
|
|
Al d
|
|
1.3170000E+00 9.99815961732E-01
|
|
Al d
|
|
5.2600000E-01 9.99926482491E-01
|
|
Al d
|
|
2.1000000E-01 9.99970646671E-01
|
|
Al d
|
|
8.4000000E-02 9.99988258312E-01
|
|
Al d
|
|
2.9400000E-02 9.99995890355E-01
|
|
Al f
|
|
5.1300000E-01 9.99907816560E-01
|
|
Al f
|
|
2.5800000E-01 9.99953635079E-01
|
|
Al f
|
|
1.3000000E-01 9.99976636905E-01
|
|
Al f
|
|
5.0900000E-02 9.99990852226E-01
|
|
Al g
|
|
5.4300000E-01 9.99880748102E-01
|
|
Al g
|
|
2.5200000E-01 9.99944650486E-01
|
|
Al g
|
|
1.0690000E-01 9.99976519096E-01
|
|
Al h
|
|
4.4600000E-01 9.99884241308E-01
|
|
Al h
|
|
2.2700000E-01 9.99941076692E-01
|
|
end
|
|
basis "Si_aug-cc-pv5z_pt_sf_sc" SPHERICAL
|
|
Si s
|
|
3.9480000E+06 2.10391437159E-06 -5.62188783779E-07 1.44340264510E-07
|
|
5.9110000E+05 1.62925708712E-05 -4.35555857216E-06 1.11726837528E-06
|
|
1.3450000E+05 8.54083964367E-05 -2.28215849200E-05 5.86185198329E-06
|
|
3.8120000E+04 3.58770244381E-04 -9.59815673377E-05 2.46113116244E-05
|
|
1.2460000E+04 1.29940304924E-03 -3.47657280389E-04 8.93496293909E-05
|
|
4.5040000E+03 4.21334747395E-03 -1.13193215832E-03 2.90196994607E-04
|
|
1.7580000E+03 1.24479433173E-02 -3.36219912269E-03 8.65259039052E-04
|
|
7.2910000E+02 3.36016080852E-02 -9.23625897916E-03 2.37082495261E-03
|
|
3.1800000E+02 8.14439972737E-02 -2.31053517301E-02 5.97493964041E-03
|
|
1.4460000E+02 1.70740063729E-01 -5.20581991822E-02 1.34624610314E-02
|
|
6.7970000E+01 2.86784716374E-01 -1.00197227836E-01 2.64180116970E-02
|
|
3.2820000E+01 3.29251623671E-01 -1.52508832335E-01 4.07576335665E-02
|
|
1.6030000E+01 1.95393687925E-01 -1.25698936552E-01 3.56965871744E-02
|
|
7.3960000E+00 3.51367925131E-02 9.76563993462E-02 -3.14318476462E-02
|
|
3.6610000E+00 -5.27061844414E-04 4.15428631415E-01 -1.36978007709E-01
|
|
1.8230000E+00 1.59801082543E-03 4.66090820958E-01 -2.50849158569E-01
|
|
9.1470000E-01 -3.68022638186E-04 1.71560210688E-01 -1.55803988977E-01
|
|
3.3930000E-01 1.44682157935E-04 8.19965004517E-03 3.76234801178E-01
|
|
1.5000000E-01 -7.78942845755E-05 -9.76992183311E-04 6.15129314092E-01
|
|
6.4380000E-02 1.89622735382E-05 3.58920349072E-04 2.18763759663E-01
|
|
Si s
|
|
9.1470000E-01 9.99945207522E-01
|
|
Si s
|
|
3.3930000E-01 9.99979674001E-01
|
|
Si s
|
|
1.5000000E-01 9.99991013972E-01
|
|
Si s
|
|
6.4380000E-02 9.99996143163E-01
|
|
Si s
|
|
2.6000000E-02 9.99998442402E-01
|
|
Si p
|
|
1.7800000E+03 2.06584275228E-04 -4.35605590433E-05
|
|
4.2180000E+02 1.77502528198E-03 -3.80126430061E-04
|
|
1.3670000E+02 9.55903576968E-03 -2.02490180867E-03
|
|
5.1810000E+01 3.73964784269E-02 -8.11316549069E-03
|
|
2.1600000E+01 1.10979450579E-01 -2.41020936857E-02
|
|
9.5630000E+00 2.37970018914E-01 -5.40403890675E-02
|
|
4.3500000E+00 3.53386300977E-01 -7.92069175539E-02
|
|
2.0060000E+00 3.28299135931E-01 -8.84593796746E-02
|
|
9.2050000E-01 1.32118193468E-01 2.06095503646E-02
|
|
3.5000000E-01 1.03234886318E-02 3.30499625748E-01
|
|
1.3810000E-01 -9.32243384249E-05 5.16417118605E-01
|
|
5.3380000E-02 2.63203656011E-04 2.77601462112E-01
|
|
Si p
|
|
9.2050000E-01 9.99908106023E-01
|
|
Si p
|
|
3.5000000E-01 9.99965055897E-01
|
|
Si p
|
|
1.3810000E-01 9.99986211553E-01
|
|
Si p
|
|
5.3380000E-02 9.99994670253E-01
|
|
Si p
|
|
1.9200000E-02 9.99998082957E-01
|
|
Si d
|
|
2.0820000E+00 9.99709113780E-01
|
|
Si d
|
|
8.1700000E-01 9.99885818255E-01
|
|
Si d
|
|
3.2100000E-01 9.99955132538E-01
|
|
Si d
|
|
1.2600000E-01 9.99982387646E-01
|
|
Si d
|
|
4.6800000E-02 9.99993458144E-01
|
|
Si f
|
|
6.8800000E-01 9.99876376662E-01
|
|
Si f
|
|
3.4100000E-01 9.99938720807E-01
|
|
Si f
|
|
1.6900000E-01 9.99969628343E-01
|
|
Si f
|
|
7.3500000E-02 9.99986790635E-01
|
|
Si g
|
|
7.0500000E-01 9.99845179673E-01
|
|
Si g
|
|
3.2000000E-01 9.99929716710E-01
|
|
Si g
|
|
1.5100000E-01 9.99966832953E-01
|
|
Si h
|
|
5.8300000E-01 9.99848692410E-01
|
|
Si h
|
|
3.2300000E-01 9.99916161181E-01
|
|
end
|
|
basis "P_aug-cc-pv5z_pt_sf_sc" SPHERICAL
|
|
P s
|
|
4.6660000E+06 2.04206456857E-06 -5.57049292601E-07 1.53621660903E-07
|
|
6.9860000E+05 1.58014346212E-05 -4.31226125253E-06 1.18839528674E-06
|
|
1.5900000E+05 8.27675157633E-05 -2.25778760625E-05 6.22853916344E-06
|
|
4.5040000E+04 3.48011650163E-04 -9.50410085137E-05 2.61844344917E-05
|
|
1.4720000E+04 1.25837069312E-03 -3.43712533911E-04 9.48657931028E-05
|
|
5.3230000E+03 4.08218301856E-03 -1.11943572242E-03 3.08398255509E-04
|
|
2.0760000E+03 1.20751443923E-02 -3.32924729240E-03 9.20035265234E-04
|
|
8.6110000E+02 3.25795386479E-02 -9.13762075055E-03 2.52101125574E-03
|
|
3.7570000E+02 7.91881199062E-02 -2.29153947167E-02 6.36342070643E-03
|
|
1.7080000E+02 1.66984951911E-01 -5.18710712792E-02 1.44275070123E-02
|
|
8.0290000E+01 2.82966120713E-01 -1.00539288154E-01 2.84774006239E-02
|
|
3.8770000E+01 3.30719791077E-01 -1.54822560346E-01 4.46141620691E-02
|
|
1.8930000E+01 2.01934103411E-01 -1.31738710588E-01 4.01967919623E-02
|
|
8.7960000E+00 3.79259740812E-02 9.13605010510E-02 -3.15050009130E-02
|
|
4.3580000E+00 -3.77745618798E-04 4.24310712283E-01 -1.54666794191E-01
|
|
2.1740000E+00 1.56789771760E-03 4.72587452793E-01 -2.83439760512E-01
|
|
1.0950000E+00 -4.07191602032E-04 1.62331404804E-01 -1.46092016446E-01
|
|
4.4000000E-01 1.51263184172E-04 8.15382109288E-03 4.04167839906E-01
|
|
1.9450000E-01 -8.12876219291E-05 -2.95750260403E-04 6.12797940119E-01
|
|
8.3760000E-02 1.79270718307E-05 2.93438358854E-04 2.09387862252E-01
|
|
P s
|
|
1.0950000E+00 9.99934408389E-01
|
|
P s
|
|
4.4000000E-01 9.99973641772E-01
|
|
P s
|
|
1.9450000E-01 9.99988348170E-01
|
|
P s
|
|
8.3760000E-02 9.99994982168E-01
|
|
P s
|
|
3.3500000E-02 9.99997993096E-01
|
|
P p
|
|
2.0100000E+03 2.22520649924E-04 -5.23795938035E-05
|
|
4.7630000E+02 1.90694866627E-03 -4.53032019661E-04
|
|
1.5440000E+02 1.02700199879E-02 -2.43076629025E-03
|
|
5.8510000E+01 4.01902210366E-02 -9.68736751545E-03
|
|
2.4400000E+01 1.18821580290E-01 -2.89720221198E-02
|
|
1.0800000E+01 2.51840736597E-01 -6.37358587456E-02
|
|
4.9130000E+00 3.66123613759E-01 -9.38158060424E-02
|
|
2.2690000E+00 3.15433023272E-01 -9.26433261344E-02
|
|
1.0430000E+00 1.04431187521E-01 5.62658115749E-02
|
|
4.3130000E-01 6.28453411404E-03 3.64587124636E-01
|
|
1.7670000E-01 8.58089880049E-04 4.87351156855E-01
|
|
7.0090000E-02 9.86014676946E-05 2.50906817567E-01
|
|
P p
|
|
1.0430000E+00 9.99895878979E-01
|
|
P p
|
|
4.3130000E-01 9.99956939483E-01
|
|
P p
|
|
1.7670000E-01 9.99982357694E-01
|
|
P p
|
|
7.0090000E-02 9.99993001857E-01
|
|
P p
|
|
2.5300000E-02 9.99997473900E-01
|
|
P d
|
|
2.6560000E+00 9.99628968719E-01
|
|
P d
|
|
1.0540000E+00 9.99852704168E-01
|
|
P d
|
|
4.1800000E-01 9.99941575822E-01
|
|
P d
|
|
1.6600000E-01 9.99976796646E-01
|
|
P d
|
|
6.2400000E-02 9.99991277558E-01
|
|
P f
|
|
9.2300000E-01 9.99834162727E-01
|
|
P f
|
|
4.5000000E-01 9.99919135757E-01
|
|
P f
|
|
2.1900000E-01 9.99960643255E-01
|
|
P f
|
|
9.5000000E-02 9.99982926784E-01
|
|
P g
|
|
9.0300000E-01 9.99801713066E-01
|
|
P g
|
|
4.1200000E-01 9.99909513413E-01
|
|
P g
|
|
1.8400000E-01 9.99959585029E-01
|
|
P h
|
|
7.4500000E-01 9.99806662103E-01
|
|
P h
|
|
3.7200000E-01 9.99903444713E-01
|
|
end
|
|
basis "S_aug-cc-pv5z_pt_sf_sc" SPHERICAL
|
|
S s
|
|
5.4810000E+06 1.97537386484E-06 -5.48528836706E-07 1.59428159104E-07
|
|
8.2060000E+05 1.52775477833E-05 -4.24374505847E-06 1.23271882512E-06
|
|
1.8670000E+05 8.00268098699E-05 -2.22230169915E-05 6.46085076747E-06
|
|
5.2880000E+04 3.36353285518E-04 -9.34931817433E-05 2.71516801033E-05
|
|
1.7250000E+04 1.22187980197E-03 -3.39760811659E-04 9.88200823451E-05
|
|
6.2260000E+03 3.96020935726E-03 -1.10522068683E-03 3.20981603329E-04
|
|
2.4290000E+03 1.17145217401E-02 -3.28772786948E-03 9.57404045586E-04
|
|
1.0070000E+03 3.16420349145E-02 -9.02812674952E-03 2.62616430757E-03
|
|
4.3950000E+02 7.70293600719E-02 -2.26748432640E-02 6.63539119425E-03
|
|
1.9980000E+02 1.63309754461E-01 -5.15220081685E-02 1.51162154918E-02
|
|
9.3920000E+01 2.79280907619E-01 -1.00636989946E-01 3.00495764893E-02
|
|
4.5340000E+01 3.31785023996E-01 -1.56514393719E-01 4.76595854199E-02
|
|
2.2150000E+01 2.08192341721E-01 -1.37365707059E-01 4.42082189672E-02
|
|
1.0340000E+01 4.11216825743E-02 8.50908472489E-02 -3.08705910106E-02
|
|
5.1190000E+00 -4.42595523838E-04 4.32879074566E-01 -1.70435316301E-01
|
|
2.5530000E+00 1.66563177874E-03 4.78833696752E-01 -3.11080653443E-01
|
|
1.2820000E+00 -5.09321435252E-04 1.53938395685E-01 -1.32304552808E-01
|
|
5.4500000E-01 1.85785218064E-04 7.62716447957E-03 4.28816159324E-01
|
|
2.4110000E-01 -9.81020489902E-05 3.77406888663E-04 6.10886729726E-01
|
|
1.0350000E-01 2.04376486468E-05 2.25079290786E-04 1.96948575891E-01
|
|
S s
|
|
1.2820000E+00 9.99923208380E-01
|
|
S s
|
|
5.4500000E-01 9.99967352094E-01
|
|
S s
|
|
2.4110000E-01 9.99985556593E-01
|
|
S s
|
|
1.0350000E-01 9.99993799611E-01
|
|
S s
|
|
4.2000000E-02 9.99997483884E-01
|
|
S p
|
|
2.2000000E+03 2.47310968880E-04 -6.29553047198E-05
|
|
5.2140000E+02 2.11651521282E-03 -5.40400204080E-04
|
|
1.6900000E+02 1.13571183513E-02 -2.90981696383E-03
|
|
6.4050000E+01 4.43280741619E-02 -1.15032072406E-02
|
|
2.6720000E+01 1.29488838013E-01 -3.43497893601E-02
|
|
1.1830000E+01 2.69105831391E-01 -7.35097060836E-02
|
|
5.3780000E+00 3.78065324724E-01 -1.07592751745E-01
|
|
2.4820000E+00 2.95938626640E-01 -8.73009092129E-02
|
|
1.1160000E+00 7.77065562583E-02 1.09469696521E-01
|
|
4.8480000E-01 2.12733983924E-03 4.03932242516E-01
|
|
2.0060000E-01 1.56422584378E-03 4.65406923549E-01
|
|
7.9510000E-02 -7.06758175621E-05 1.92304560845E-01
|
|
S p
|
|
1.1160000E+00 9.99888592904E-01
|
|
S p
|
|
4.8480000E-01 9.99951598547E-01
|
|
S p
|
|
2.0060000E-01 9.99979971522E-01
|
|
S p
|
|
7.9510000E-02 9.99992061329E-01
|
|
S p
|
|
2.9400000E-02 9.99997064534E-01
|
|
S d
|
|
3.2030000E+00 9.99552614136E-01
|
|
S d
|
|
1.2810000E+00 9.99820990840E-01
|
|
S d
|
|
5.1200000E-01 9.99928438990E-01
|
|
S d
|
|
2.0500000E-01 9.99971345525E-01
|
|
S d
|
|
7.9400000E-02 9.99988901297E-01
|
|
S f
|
|
1.0960000E+00 9.99803090008E-01
|
|
S f
|
|
5.2900000E-01 9.99904941914E-01
|
|
S f
|
|
2.5500000E-01 9.99954174164E-01
|
|
S f
|
|
1.1880000E-01 9.99978649651E-01
|
|
S g
|
|
1.0710000E+00 9.99764837413E-01
|
|
S g
|
|
4.6300000E-01 9.99898314365E-01
|
|
S g
|
|
2.2000000E-01 9.99951678411E-01
|
|
S h
|
|
8.7200000E-01 9.99773716674E-01
|
|
S h
|
|
4.7200000E-01 9.99877494467E-01
|
|
end
|
|
basis "Cl_aug-cc-pv5z_pt_sf_sc" SPHERICAL
|
|
Cl s
|
|
6.4100000E+06 1.90273115754E-06 -5.36591315065E-07 1.62409477456E-07
|
|
9.5960000E+05 1.47176793120E-05 -4.15168948575E-06 1.25597300522E-06
|
|
2.1830000E+05 7.69826021901E-05 -2.17114307400E-05 6.57295096993E-06
|
|
6.1810000E+04 3.24092149526E-04 -9.14803783506E-05 2.76696980829E-05
|
|
2.0140000E+04 1.17727440225E-03 -3.32471509591E-04 1.00691669047E-04
|
|
7.2640000E+03 3.82248181465E-03 -1.08319203937E-03 3.27657985900E-04
|
|
2.8320000E+03 1.12933474230E-02 -3.21853904854E-03 9.75912391103E-04
|
|
1.1750000E+03 3.05201789792E-02 -8.83730548192E-03 2.67774868626E-03
|
|
5.1260000E+02 7.45744994574E-02 -2.22699346045E-02 6.78570885480E-03
|
|
2.3300000E+02 1.58958427083E-01 -5.07846730574E-02 1.55252061218E-02
|
|
1.0950000E+02 2.74749982849E-01 -1.00026238398E-01 3.11046056667E-02
|
|
5.2860000E+01 3.32577560991E-01 -1.57358985522E-01 4.99813962686E-02
|
|
2.5840000E+01 2.15697053088E-01 -1.43373606064E-01 4.80727114958E-02
|
|
1.2170000E+01 4.51451911532E-02 7.38998235341E-02 -2.79419320931E-02
|
|
6.0300000E+00 -1.30673455678E-04 4.32842054094E-01 -1.80106043605E-01
|
|
3.0120000E+00 1.61412207059E-03 4.87478455348E-01 -3.31911076370E-01
|
|
1.5110000E+00 -5.13491105008E-04 1.55070589925E-01 -1.26677036509E-01
|
|
6.6040000E-01 1.77179429162E-04 8.11895407875E-03 4.44774416676E-01
|
|
2.9260000E-01 -9.82558479887E-05 7.44504532186E-04 6.09251042707E-01
|
|
1.2540000E-01 1.88510573416E-05 2.24367823723E-04 1.89842772358E-01
|
|
Cl s
|
|
1.5110000E+00 9.99909493450E-01
|
|
Cl s
|
|
6.6040000E-01 9.99960439596E-01
|
|
Cl s
|
|
2.9260000E-01 9.99982471512E-01
|
|
Cl s
|
|
1.2540000E-01 9.99992487661E-01
|
|
Cl s
|
|
4.7900000E-02 9.99997130431E-01
|
|
Cl p
|
|
2.5480000E+03 2.45075946867E-04 -6.60801026646E-05
|
|
6.0370000E+02 2.09697573109E-03 -5.65584501908E-04
|
|
1.9560000E+02 1.12950786847E-02 -3.06666701189E-03
|
|
7.4150000E+01 4.42902544421E-02 -1.21502321556E-02
|
|
3.0940000E+01 1.30393320367E-01 -3.67431802391E-02
|
|
1.3690000E+01 2.73032830691E-01 -7.90491509608E-02
|
|
6.2290000E+00 3.83087919039E-01 -1.17163195800E-01
|
|
2.8780000E+00 2.90899592634E-01 -8.54454302585E-02
|
|
1.2820000E+00 7.00998513449E-02 1.40825339818E-01
|
|
5.6410000E-01 1.20313750654E-03 4.22086550875E-01
|
|
2.3480000E-01 1.76168005670E-03 4.45978596262E-01
|
|
9.3120000E-02 -8.90606525648E-05 1.66811275600E-01
|
|
Cl p
|
|
1.2820000E+00 9.99872025250E-01
|
|
Cl p
|
|
5.6410000E-01 9.99943682163E-01
|
|
Cl p
|
|
2.3480000E-01 9.99976557034E-01
|
|
Cl p
|
|
9.3120000E-02 9.99990702461E-01
|
|
Cl p
|
|
3.4800000E-02 9.99996525369E-01
|
|
Cl d
|
|
3.7810000E+00 9.99471954151E-01
|
|
Cl d
|
|
1.5290000E+00 9.99786347641E-01
|
|
Cl d
|
|
6.1800000E-01 9.99913625828E-01
|
|
Cl d
|
|
2.5000000E-01 9.99965055897E-01
|
|
Cl d
|
|
1.0030000E-01 9.99985979921E-01
|
|
Cl f
|
|
1.3450000E+00 9.99758372683E-01
|
|
Cl f
|
|
6.5600000E-01 9.99882125418E-01
|
|
Cl f
|
|
3.2000000E-01 9.99942494225E-01
|
|
Cl f
|
|
1.6400000E-01 9.99970526867E-01
|
|
Cl g
|
|
1.3020000E+00 9.99714141037E-01
|
|
Cl g
|
|
5.5600000E-01 9.99877893684E-01
|
|
Cl g
|
|
2.7700000E-01 9.99939160038E-01
|
|
Cl h
|
|
1.0530000E+00 9.99726769413E-01
|
|
Cl h
|
|
6.0700000E-01 9.99842465314E-01
|
|
end
|
|
basis "Ar_aug-cc-pv5z_pt_sf_sc" SPHERICAL
|
|
Ar s
|
|
7.4010000E+06 1.84725492604E-06 -5.28079450206E-07 1.65101966199E-07
|
|
1.1080000E+06 1.42737385087E-05 -4.08127328652E-06 1.27547331444E-06
|
|
2.5210000E+05 7.46120027576E-05 -2.13317778216E-05 6.67066127983E-06
|
|
7.1380000E+04 3.13872040631E-04 -8.97981736111E-05 2.80595699411E-05
|
|
2.3260000E+04 1.13968519166E-03 -3.26282330204E-04 1.02067316668E-04
|
|
8.3900000E+03 3.69788328522E-03 -1.06199593094E-03 3.31891920487E-04
|
|
3.2710000E+03 1.09304597086E-02 -3.15756223951E-03 9.88877747606E-04
|
|
1.3570000E+03 2.95516873964E-02 -8.66794386332E-03 2.71369837983E-03
|
|
5.9200000E+02 7.23921786364E-02 -2.18940426474E-02 6.89030295198E-03
|
|
2.6910000E+02 1.54936159486E-01 -5.00424179454E-02 1.58103105544E-02
|
|
1.2650000E+02 2.70462922538E-01 -9.93429064102E-02 3.19098226636E-02
|
|
6.1030000E+01 3.33238332202E-01 -1.58023503010E-01 5.19163923446E-02
|
|
2.9860000E+01 2.22191230026E-01 -1.48485762351E-01 5.14383553138E-02
|
|
1.4170000E+01 4.92979861351E-02 6.35653630305E-02 -2.48212419802E-02
|
|
7.0220000E+00 6.32246285292E-05 4.32324444313E-01 -1.88169455018E-01
|
|
3.5110000E+00 1.65829970260E-03 4.95267477666E-01 -3.49466530534E-01
|
|
1.7580000E+00 -5.70908095279E-04 1.56516741408E-01 -1.21427680213E-01
|
|
7.8410000E-01 1.92665026202E-04 8.51150726266E-03 4.57986335265E-01
|
|
3.4800000E-01 -1.09250228000E-04 1.09472655532E-03 6.06789364088E-01
|
|
1.4910000E-01 2.01706220829E-05 2.20938928961E-04 1.84374964162E-01
|
|
Ar s
|
|
1.7580000E+00 9.99894701217E-01
|
|
Ar s
|
|
7.8410000E-01 9.99953030108E-01
|
|
Ar s
|
|
3.4800000E-01 9.99979152840E-01
|
|
Ar s
|
|
1.4910000E-01 9.99991067887E-01
|
|
Ar s
|
|
5.3800000E-02 9.99996776979E-01
|
|
Ar p
|
|
2.9270000E+03 2.42506033585E-04 -6.78700613483E-05
|
|
6.9350000E+02 2.07449264455E-03 -5.79791772472E-04
|
|
2.2470000E+02 1.11946939572E-02 -3.15608293839E-03
|
|
8.5170000E+01 4.41978634172E-02 -1.25737675563E-02
|
|
3.5530000E+01 1.30833411640E-01 -3.83629597303E-02
|
|
1.5730000E+01 2.75860031672E-01 -8.30629583159E-02
|
|
7.1650000E+00 3.86939879225E-01 -1.24283705526E-01
|
|
3.3220000E+00 2.86254194394E-01 -8.24657432210E-02
|
|
1.4780000E+00 6.53497798294E-02 1.64624982627E-01
|
|
6.5520000E-01 4.71942057406E-05 4.31149040088E-01
|
|
2.7510000E-01 1.06426584174E-03 4.28584845605E-01
|
|
1.0970000E-01 -3.80528792035E-04 1.54099485715E-01
|
|
Ar p
|
|
1.4780000E+00 9.99852464658E-01
|
|
Ar p
|
|
6.5520000E-01 9.99934588071E-01
|
|
Ar p
|
|
2.7510000E-01 9.99972533581E-01
|
|
Ar p
|
|
1.0970000E-01 9.99989047067E-01
|
|
Ar p
|
|
4.0200000E-02 9.99995986206E-01
|
|
Ar d
|
|
4.7760000E+00 9.99333154251E-01
|
|
Ar d
|
|
1.9170000E+00 9.99732156090E-01
|
|
Ar d
|
|
7.7000000E-01 9.99892385632E-01
|
|
Ar d
|
|
3.0900000E-01 9.99956809702E-01
|
|
Ar d
|
|
1.2100000E-01 9.99983086529E-01
|
|
Ar f
|
|
1.6680000E+00 9.99700376136E-01
|
|
Ar f
|
|
8.2500000E-01 9.99851766090E-01
|
|
Ar f
|
|
4.0800000E-01 9.99926682133E-01
|
|
Ar f
|
|
2.0900000E-01 9.99962440250E-01
|
|
Ar g
|
|
1.5620000E+00 9.99657090772E-01
|
|
Ar g
|
|
6.6500000E-01 9.99853961596E-01
|
|
Ar g
|
|
3.3400000E-01 9.99926642205E-01
|
|
Ar h
|
|
1.2640000E+00 9.99672050421E-01
|
|
Ar h
|
|
7.4200000E-01 9.99807440387E-01
|
|
end
|
|
basis "Ga_aug-cc-pv5z_pt_sf_sc" SPHERICAL
|
|
Ga s
|
|
1.0861522E+08 2.87265538279E-07 -9.09812759914E-08 3.48225035484E-08 -8.16824784550E-09
|
|
1.6264540E+07 2.18976026144E-06 -6.93465465352E-07 2.65381877277E-07 -6.22541806619E-08
|
|
3.7001116E+06 1.13122869011E-05 -3.58330605018E-06 1.37159676722E-06 -3.21723552537E-07
|
|
1.0471691E+06 4.71260718469E-05 -1.49262772590E-05 5.71186429224E-06 -1.33995570455E-06
|
|
3.4106757E+05 1.70000908973E-04 -5.38777367402E-05 2.06257424306E-05 -4.83787393939E-06
|
|
1.2277154E+05 5.52103278218E-04 -1.75035045552E-04 6.69841318106E-05 -1.57147536523E-05
|
|
4.7659578E+04 1.65214659482E-03 -5.24844777716E-04 2.00998632902E-04 -4.71452603135E-05
|
|
1.9633354E+04 4.61934441206E-03 -1.47176805204E-03 5.63536376257E-04 -1.32224471701E-04
|
|
8.4887347E+03 1.21351258755E-02 -3.89747526251E-03 1.49479957167E-03 -3.50661162748E-04
|
|
3.8231381E+03 2.98645156898E-02 -9.73418116281E-03 3.73753591882E-03 -8.77331703759E-04
|
|
1.7844755E+03 6.78053651731E-02 -2.28208887076E-02 8.80560251874E-03 -2.06717453845E-03
|
|
8.6005305E+02 1.37583444037E-01 -4.91644691298E-02 1.90967583362E-02 -4.49010084285E-03
|
|
4.2669867E+02 2.35193126432E-01 -9.44799610748E-02 3.73123874043E-02 -8.78486574105E-03
|
|
2.1726161E+02 3.04303617203E-01 -1.50261589639E-01 6.09432971939E-02 -1.44170960706E-02
|
|
1.1296987E+02 2.46666079450E-01 -1.65691927709E-01 7.06839834153E-02 -1.67996470740E-02
|
|
5.9449441E+01 9.24097360894E-02 -2.84972953898E-02 1.19794687878E-02 -2.90846274939E-03
|
|
3.0782256E+01 9.29439129299E-03 3.12852574090E-01 -1.72760447459E-01 4.27062879207E-02
|
|
1.6423212E+01 5.66805716547E-04 5.22460776910E-01 -4.04805287343E-01 1.04633036905E-01
|
|
8.7578890E+00 -5.91143977003E-05 2.85241305707E-01 -2.72454983727E-01 7.22836411468E-02
|
|
4.4096290E+00 1.28979360811E-05 4.11290514786E-02 2.96379071078E-01 -9.38636139520E-02
|
|
2.2494490E+00 -6.21947591153E-05 1.31492123275E-03 6.35358574414E-01 -2.28695838643E-01
|
|
1.1261150E+00 1.65304003625E-05 1.07314900880E-03 3.50266144864E-01 -2.47679448258E-01
|
|
5.1548600E-01 -1.12721218452E-05 -1.41149845965E-04 3.49945068970E-02 -1.28729461071E-02
|
|
2.4257800E-01 5.71945077532E-06 8.66492118531E-05 -1.04177863204E-03 4.45068419018E-01
|
|
1.0708600E-01 -2.24818723506E-06 -3.53650953308E-05 3.59788278288E-04 5.67670243196E-01
|
|
4.6988000E-02 6.07969140946E-07 8.29606677189E-06 -3.46156392537E-05 1.67219295299E-01
|
|
Ga s
|
|
5.1548600E-01 9.99969120019E-01
|
|
Ga s
|
|
2.4257800E-01 9.99985468054E-01
|
|
Ga s
|
|
1.0708600E-01 9.99993584786E-01
|
|
Ga s
|
|
4.6988000E-02 9.99997185067E-01
|
|
Ga s
|
|
1.7301000E-02 9.99998963537E-01
|
|
Ga p
|
|
3.2152190E+04 3.52460819447E-05 -1.34261259958E-05 2.17863345056E-06
|
|
7.6093842E+03 2.87839858144E-04 -1.09594204363E-04 1.79742629936E-05
|
|
2.4714744E+03 1.59754792246E-03 -6.10562032576E-04 9.90669545759E-05
|
|
9.4606363E+02 6.94181070874E-03 -2.66321065513E-03 4.37156875660E-04
|
|
4.0194711E+02 2.46903931766E-02 -9.59354985935E-03 1.55888266057E-03
|
|
1.8364688E+02 7.24816098836E-02 -2.87662708502E-02 4.74124257758E-03
|
|
8.8533264E+01 1.69321684659E-01 -6.98267763060E-02 1.13963584623E-02
|
|
4.4270355E+01 2.96109156642E-01 -1.27719455424E-01 2.13297920103E-02
|
|
2.2723083E+01 3.45832059514E-01 -1.56843159964E-01 2.55576648550E-02
|
|
1.1823141E+01 2.13410827683E-01 -3.74709564460E-02 5.72714882722E-03
|
|
6.0421350E+00 5.03034912771E-02 2.49045472147E-01 -5.10621291263E-02
|
|
3.0317540E+00 2.97489763475E-03 4.46494230636E-01 -8.42036440172E-02
|
|
1.4933660E+00 6.65115218273E-04 3.48251823250E-01 -8.93316232972E-02
|
|
7.0972700E-01 -2.66902769086E-04 1.01975591645E-01 2.20256774384E-02
|
|
2.4859300E-01 -2.72370871908E-04 5.19948151785E-03 3.12881841389E-01
|
|
9.4395000E-02 -1.57313341240E-04 -1.12633380737E-04 5.32831767704E-01
|
|
3.5887000E-02 -2.70317794228E-04 1.51214189374E-04 2.85336936856E-01
|
|
Ga p
|
|
7.0972700E-01 9.99929145030E-01
|
|
Ga p
|
|
2.4859300E-01 9.99975179969E-01
|
|
Ga p
|
|
9.4395000E-02 9.99990575161E-01
|
|
Ga p
|
|
3.5887000E-02 9.99996416838E-01
|
|
Ga p
|
|
1.1050000E-02 9.99998896700E-01
|
|
Ga d
|
|
1.0405046E+03 9.22895751405E-05
|
|
3.1459714E+02 8.75253412658E-04
|
|
1.2278760E+02 5.03218161141E-03
|
|
5.4760369E+01 1.98906761311E-02
|
|
2.6298944E+01 5.79235709027E-02
|
|
1.3263445E+01 1.30757103309E-01
|
|
6.8850650E+00 2.20471160460E-01
|
|
3.5795250E+00 2.81277076121E-01
|
|
1.8315640E+00 2.83043866234E-01
|
|
9.1290900E-01 2.16931087569E-01
|
|
4.3534000E-01 1.08030280352E-01
|
|
1.8851800E-01 2.17269113332E-02
|
|
7.5800000E-02 2.94702564269E-04
|
|
Ga d
|
|
9.1290900E-01 9.99872417213E-01
|
|
Ga d
|
|
4.3534000E-01 9.99939152451E-01
|
|
Ga d
|
|
1.8851800E-01 9.99973649240E-01
|
|
Ga d
|
|
7.5800000E-02 9.99989404504E-01
|
|
Ga d
|
|
2.6000000E-02 9.99996365617E-01
|
|
Ga f
|
|
5.9600000E-01 9.99892904641E-01
|
|
Ga f
|
|
2.8260000E-01 9.99949214624E-01
|
|
Ga f
|
|
1.3400000E-01 9.99975918070E-01
|
|
Ga f
|
|
5.1100000E-02 9.99990816282E-01
|
|
Ga g
|
|
6.1460000E-01 9.99865027197E-01
|
|
Ga g
|
|
2.7500000E-01 9.99939599270E-01
|
|
Ga g
|
|
1.1400000E-01 9.99974959627E-01
|
|
Ga h
|
|
4.9860000E-01 9.99870592092E-01
|
|
Ga h
|
|
2.5400000E-01 9.99934068988E-01
|
|
end
|
|
basis "Ge_aug-cc-pv5z_pt_sf_sc" SPHERICAL
|
|
Ge s
|
|
1.2200119E+08 2.72592102569E-07 -8.67591432234E-08 3.35532127457E-08 -8.67070952506E-09
|
|
1.8257470E+07 2.07713901283E-06 -6.61024201399E-07 2.55610077367E-07 -6.60506409291E-08
|
|
4.1508215E+06 1.07262230238E-05 -3.41443782255E-06 1.32060005951E-06 -3.41273629617E-07
|
|
1.1741018E+06 4.46602244613E-05 -1.42144282496E-05 5.49631361034E-06 -1.42023881876E-06
|
|
3.8230915E+05 1.60969958725E-04 -5.12677940638E-05 1.98313771356E-05 -5.12506198387E-06
|
|
1.3760796E+05 5.22311421754E-04 -1.66393096658E-04 6.43426008321E-05 -1.66258503474E-05
|
|
5.3419242E+04 1.56185849095E-03 -4.98585388829E-04 1.92932497002E-04 -4.98633445107E-05
|
|
2.2005756E+04 4.36516810524E-03 -1.39723932961E-03 5.40584739806E-04 -1.39692248505E-04
|
|
9.5138479E+03 1.14693509425E-02 -3.70002284328E-03 1.43379493062E-03 -3.70644495188E-04
|
|
4.2841756E+03 2.82626553346E-02 -9.24541609328E-03 3.58660345070E-03 -9.27133712717E-04
|
|
1.9991664E+03 6.43792892914E-02 -2.17197154174E-02 8.46589181615E-03 -2.19031757850E-03
|
|
9.6324716E+02 1.31507773162E-01 -4.69698946091E-02 1.84258326671E-02 -4.77023449436E-03
|
|
4.7780500E+02 2.27634842636E-01 -9.09538692833E-02 3.62547116719E-02 -9.40967458314E-03
|
|
2.4331589E+02 3.01489330719E-01 -1.46725902279E-01 6.00098871239E-02 -1.56243545871E-02
|
|
1.2663999E+02 2.55055183481E-01 -1.68128946987E-01 7.22272298825E-02 -1.89484977146E-02
|
|
6.6783579E+01 1.03437270377E-01 -4.50165057641E-02 1.97250559889E-02 -5.18343141898E-03
|
|
3.4416084E+01 1.19561631324E-02 2.89112575979E-01 -1.59794389858E-01 4.33851317841E-02
|
|
1.8372814E+01 3.77485721765E-04 5.23612768409E-01 -4.01178251668E-01 1.14666823518E-01
|
|
9.8054610E+00 6.86229438565E-05 3.07006977713E-01 -2.99814063709E-01 8.77361197979E-02
|
|
4.9694030E+00 -4.57520882651E-05 4.85888646216E-02 2.61625923368E-01 -9.09376432359E-02
|
|
2.5486230E+00 -3.18753244792E-05 1.46392646153E-03 6.43370634827E-01 -2.58963193735E-01
|
|
1.2845940E+00 -2.35708885683E-07 1.20052364102E-03 3.74792304801E-01 -2.89798937882E-01
|
|
5.8335300E-01 -3.25096047960E-06 -2.02194277357E-04 3.86873774478E-02 -1.23978689577E-04
|
|
2.9343900E-01 2.01648120059E-06 1.14219920176E-04 -1.90775792421E-03 4.88018141801E-01
|
|
1.3267200E-01 -6.29025806149E-07 -4.86233854305E-05 6.67709932876E-04 5.55074703250E-01
|
|
5.9239000E-02 2.09896637258E-07 1.01142077753E-05 -5.76105866938E-05 1.50151016434E-01
|
|
Ge s
|
|
5.8335300E-01 9.99965054719E-01
|
|
Ge s
|
|
2.9343900E-01 9.99982421252E-01
|
|
Ge s
|
|
1.3267200E-01 9.99992052024E-01
|
|
Ge s
|
|
5.9239000E-02 9.99996451145E-01
|
|
Ge s
|
|
2.4274000E-02 9.99998545802E-01
|
|
Ge p
|
|
3.2314970E+04 3.96565266956E-05 -1.53364250199E-05 2.99362424931E-06
|
|
7.6482002E+03 3.22695489963E-04 -1.24772318530E-04 2.44527508334E-05
|
|
2.4842114E+03 1.78534104809E-03 -6.92908606008E-04 1.35283024162E-04
|
|
9.5100305E+02 7.72500684796E-03 -3.01141670046E-03 5.90724981598E-04
|
|
4.0404833E+02 2.73112499371E-02 -1.07899079023E-02 2.11048898080E-03
|
|
1.8460354E+02 7.93705799167E-02 -3.20860917847E-02 6.32086458079E-03
|
|
8.8964128E+01 1.82135048317E-01 -7.66116331922E-02 1.50783241719E-02
|
|
4.4447742E+01 3.09408641624E-01 -1.36502019189E-01 2.72147247574E-02
|
|
2.2799075E+01 3.41844720991E-01 -1.56624691651E-01 3.09808073510E-02
|
|
1.1835928E+01 1.92033948790E-01 -9.18847576870E-03 -3.80524635442E-04
|
|
6.0112940E+00 3.92806325644E-02 2.91789312048E-01 -7.04064327233E-02
|
|
2.9957840E+00 1.97791265374E-03 4.62070730536E-01 -1.11134276325E-01
|
|
1.4695700E+00 4.43771290419E-04 3.11379779160E-01 -9.66748457343E-02
|
|
6.9068100E-01 -2.96761742408E-04 6.63966430956E-02 6.38648502610E-02
|
|
2.8616000E-01 -2.65423851400E-04 2.00835394482E-03 3.66886628463E-01
|
|
1.1774200E-01 -1.56465121444E-04 7.26591626880E-04 4.95583673012E-01
|
|
4.7385000E-02 -3.05445545356E-04 -2.32621370747E-06 2.38986686249E-01
|
|
Ge p
|
|
6.9068100E-01 9.99931046244E-01
|
|
Ge p
|
|
2.8616000E-01 9.99971429388E-01
|
|
Ge p
|
|
1.1774200E-01 9.99988244135E-01
|
|
Ge p
|
|
4.7385000E-02 9.99995268821E-01
|
|
Ge p
|
|
1.7593000E-02 9.99998243409E-01
|
|
Ge d
|
|
1.2267982E+03 7.93066337771E-05
|
|
3.7123223E+02 7.56027981819E-04
|
|
1.4489099E+02 4.40627396155E-03
|
|
6.4604130E+01 1.78883830508E-02
|
|
3.1039737E+01 5.35931997540E-02
|
|
1.5643870E+01 1.24869219533E-01
|
|
8.1258220E+00 2.17778588364E-01
|
|
4.2397620E+00 2.84786699743E-01
|
|
2.1863860E+00 2.89428820699E-01
|
|
1.1038710E+00 2.17171419760E-01
|
|
5.3381100E-01 1.00243093621E-01
|
|
2.3135500E-01 1.74525331466E-02
|
|
9.5300000E-02 2.32164242330E-04
|
|
Ge d
|
|
1.1038710E+00 9.99845736578E-01
|
|
Ge d
|
|
5.3381100E-01 9.99925390910E-01
|
|
Ge d
|
|
2.3135500E-01 9.99967661883E-01
|
|
Ge d
|
|
9.5300000E-02 9.99986678812E-01
|
|
Ge d
|
|
3.6400000E-02 9.99994911877E-01
|
|
Ge f
|
|
6.7090000E-01 9.99879448639E-01
|
|
Ge f
|
|
3.2970000E-01 9.99940751259E-01
|
|
Ge f
|
|
1.6300000E-01 9.99970706572E-01
|
|
Ge f
|
|
7.0500000E-02 9.99987329781E-01
|
|
Ge g
|
|
7.0340000E-01 9.99845530944E-01
|
|
Ge g
|
|
3.1600000E-01 9.99930595147E-01
|
|
Ge g
|
|
1.4600000E-01 9.99967931138E-01
|
|
Ge h
|
|
5.8150000E-01 9.99849081608E-01
|
|
Ge h
|
|
3.2000000E-01 9.99916939758E-01
|
|
end
|
|
basis "As_aug-cc-pv5z_pt_sf_sc" SPHERICAL
|
|
As s
|
|
1.3750753E+08 2.57290342112E-07 -8.22787921159E-08 3.21542169517E-08 -8.92765310900E-09
|
|
2.0515052E+07 1.96711344376E-06 -6.28980374177E-07 2.45773591622E-07 -6.82317741104E-08
|
|
4.6487164E+06 1.01898793043E-05 -3.25917401882E-06 1.27376101715E-06 -3.53680122265E-07
|
|
1.3112646E+06 4.25096845147E-05 -1.35940529724E-05 5.31167827225E-06 -1.47455493980E-06
|
|
4.2618586E+05 1.53317975200E-04 -4.90637700128E-05 1.91776049928E-05 -5.32532589334E-06
|
|
1.5323706E+05 4.97413663352E-04 -1.59207306313E-04 6.22113373256E-05 -1.72694699953E-05
|
|
5.9459404E+04 1.48632131325E-03 -4.76712946974E-04 1.86398633470E-04 -5.17655639870E-05
|
|
2.4492812E+04 4.15082717500E-03 -1.33465440568E-03 5.21797620024E-04 -1.44849792726E-04
|
|
1.0590253E+04 1.09020032348E-02 -3.53228976326E-03 1.38305612917E-03 -3.84195306054E-04
|
|
4.7697841E+03 2.68745561935E-02 -8.82342652357E-03 3.45862067228E-03 -9.60392513334E-04
|
|
2.2263698E+03 6.13366317810E-02 -2.07456452456E-02 8.16891089576E-03 -2.27126741758E-03
|
|
1.0730862E+03 1.25929553068E-01 -4.49751762834E-02 1.78212760105E-02 -4.95569404252E-03
|
|
5.3250059E+02 2.20338529985E-01 -8.76361019312E-02 3.52621548828E-02 -9.83663651795E-03
|
|
2.7129755E+02 2.98112646123E-01 -1.43207801179E-01 5.90798499945E-02 -1.65187066967E-02
|
|
1.4131195E+02 2.62419964872E-01 -1.69790482844E-01 7.34662126258E-02 -2.07280496979E-02
|
|
7.4584433E+01 1.14300232639E-01 -5.96681580307E-02 2.67069475728E-02 -7.51800599011E-03
|
|
3.8298338E+01 1.48300723555E-02 2.66043370429E-01 -1.47419717271E-01 4.29282020819E-02
|
|
2.0469130E+01 2.00525830263E-04 5.22247496631E-01 -3.96331890198E-01 1.21990870018E-01
|
|
1.0939578E+01 2.00741558782E-04 3.27704683390E-01 -3.25255175134E-01 1.02612038138E-01
|
|
5.5903670E+00 -1.08658625716E-04 5.68902769196E-02 2.25395317787E-01 -8.40624557572E-02
|
|
2.8828590E+00 1.31514590596E-06 1.81016503201E-03 6.48011777617E-01 -2.82788527341E-01
|
|
1.4660860E+00 -1.91985626345E-05 1.29150101698E-03 3.99803106028E-01 -3.27785813026E-01
|
|
6.7483900E-01 6.88535275209E-06 -2.36942116841E-04 4.45616771198E-02 1.08961425777E-02
|
|
3.4639900E-01 -3.27000188491E-06 1.20659096564E-04 -2.11838650729E-03 5.17718007607E-01
|
|
1.5928900E-01 1.48531032429E-06 -5.62653111117E-05 8.96450088807E-04 5.45261401438E-01
|
|
7.2109000E-02 -2.76503209016E-07 1.04280380481E-05 -6.10992538769E-05 1.40090581922E-01
|
|
As s
|
|
6.7483900E-01 9.99959574707E-01
|
|
As s
|
|
3.4639900E-01 9.99979248746E-01
|
|
As s
|
|
1.5928900E-01 9.99990457506E-01
|
|
As s
|
|
7.2109000E-02 9.99995680142E-01
|
|
As s
|
|
2.9418000E-02 9.99998237638E-01
|
|
As p
|
|
3.4166161E+04 4.08667478013E-05 -1.60418044618E-05 3.54074604144E-06
|
|
8.0865608E+03 3.30889442273E-04 -1.29892452934E-04 2.86732484026E-05
|
|
2.6265114E+03 1.82591070428E-03 -7.19362918141E-04 1.58843760146E-04
|
|
1.0053950E+03 7.88806967877E-03 -3.12248982566E-03 6.89944486108E-04
|
|
4.2712735E+02 2.78556968173E-02 -1.11755982221E-02 2.47289302907E-03
|
|
1.9515113E+02 8.08171142655E-02 -3.32003840386E-02 7.36774724938E-03
|
|
9.4054308E+01 1.84893761890E-01 -7.90603076512E-02 1.76250594226E-02
|
|
4.6999880E+01 3.12306552382E-01 -1.40261280083E-01 3.14754055744E-02
|
|
2.4117457E+01 3.40543776630E-01 -1.57910140316E-01 3.55774558788E-02
|
|
1.2519982E+01 1.87070997271E-01 -1.28124990162E-03 -3.32904646883E-03
|
|
6.3573250E+00 3.70177843764E-02 3.06005756879E-01 -8.29100347556E-02
|
|
3.1680520E+00 1.78462673709E-03 4.70276569524E-01 -1.33857172296E-01
|
|
1.5534810E+00 3.25866015812E-04 2.97187650193E-01 -1.00212106458E-01
|
|
7.1032500E-01 -3.23596858653E-04 5.25751943532E-02 1.08458779040E-01
|
|
3.2095500E-01 -2.70980314709E-04 1.46643173690E-04 3.97558934491E-01
|
|
1.3935700E-01 -1.50531948190E-04 1.22491599418E-03 4.59887009555E-01
|
|
5.8410000E-02 -3.43690102659E-04 -4.97259110928E-05 2.06828508279E-01
|
|
As p
|
|
7.1032500E-01 9.99929085336E-01
|
|
As p
|
|
3.2095500E-01 9.99967955598E-01
|
|
As p
|
|
1.3935700E-01 9.99986086052E-01
|
|
As p
|
|
5.8410000E-02 9.99994168036E-01
|
|
As p
|
|
2.2043000E-02 9.99997799096E-01
|
|
As d
|
|
1.4244506E+03 6.96780190667E-05
|
|
4.3106676E+02 6.67869103648E-04
|
|
1.6812864E+02 3.94109445352E-03
|
|
7.4866724E+01 1.63852512543E-02
|
|
3.5945855E+01 5.03487288679E-02
|
|
1.8098474E+01 1.20324778874E-01
|
|
9.4057800E+00 2.15463926426E-01
|
|
4.9239040E+00 2.87431543786E-01
|
|
2.5564930E+00 2.94489228992E-01
|
|
1.3042330E+00 2.16867096501E-01
|
|
6.3711800E-01 9.41914643067E-02
|
|
2.7579500E-01 1.47631519577E-02
|
|
1.1530000E-01 2.08923591086E-04
|
|
As d
|
|
1.3042330E+00 9.99817745240E-01
|
|
As d
|
|
6.3711800E-01 9.99910954229E-01
|
|
As d
|
|
2.7579500E-01 9.99961450604E-01
|
|
As d
|
|
1.1530000E-01 9.99983883257E-01
|
|
As d
|
|
4.8800000E-02 9.99993178581E-01
|
|
As f
|
|
7.5990000E-01 9.99863460343E-01
|
|
As f
|
|
3.8590000E-01 9.99930653044E-01
|
|
As f
|
|
1.9600000E-01 9.99964776361E-01
|
|
As f
|
|
8.9900000E-02 9.99983843321E-01
|
|
As g
|
|
8.0920000E-01 9.99822304011E-01
|
|
As g
|
|
3.7000000E-01 9.99918736483E-01
|
|
As g
|
|
1.6550000E-01 9.99963648237E-01
|
|
As h
|
|
6.7730000E-01 9.99824225880E-01
|
|
As h
|
|
3.6680000E-01 9.99904794190E-01
|
|
end
|
|
basis "Se_aug-cc-pv5z_pt_sf_sc" SPHERICAL
|
|
Se s
|
|
1.5443225E+08 2.42889535003E-07 -7.80322391041E-08 3.08086382348E-08 -9.04879671261E-09
|
|
2.3129212E+07 1.84363648395E-06 -5.92217042795E-07 2.33793790258E-07 -6.86594126164E-08
|
|
5.2617929E+06 9.48831752186E-06 -3.04881097950E-06 1.20380736820E-06 -3.53590392931E-07
|
|
1.4888167E+06 3.94147464792E-05 -1.26623658425E-05 4.99866633712E-06 -1.46790264855E-06
|
|
4.8465656E+05 1.41913054161E-04 -4.56235630155E-05 1.80162859258E-05 -5.29224011936E-06
|
|
1.7427063E+05 4.60636662240E-04 -1.48108993700E-04 5.84718074987E-05 -1.71699317037E-05
|
|
6.7529090E+04 1.37975360187E-03 -4.44531379978E-04 1.75599060770E-04 -5.15874198101E-05
|
|
2.7750837E+04 3.86654322144E-03 -1.24863029695E-03 4.93196602219E-04 -1.44826270511E-04
|
|
1.1964216E+04 1.01987735030E-02 -3.31767265674E-03 1.31226829657E-03 -3.85618807602E-04
|
|
5.3707148E+03 2.52880785756E-02 -8.32978983616E-03 3.29846369613E-03 -9.68873488861E-04
|
|
2.4973194E+03 5.81844904265E-02 -1.97182718073E-02 7.84175006324E-03 -2.30642230660E-03
|
|
1.1987679E+03 1.20738208735E-01 -4.31037611685E-02 1.72480515061E-02 -5.07356088290E-03
|
|
5.9258026E+02 2.14240630204E-01 -8.48252799526E-02 3.44467968466E-02 -1.01650843800E-02
|
|
3.0097708E+02 2.95830273950E-01 -1.40524972618E-01 5.84783370795E-02 -1.72958697051E-02
|
|
1.5646024E+02 2.69129426245E-01 -1.71266703178E-01 7.46603953677E-02 -2.22861393961E-02
|
|
8.2476086E+01 1.23842819413E-01 -7.13980611869E-02 3.24181108192E-02 -9.67076768943E-03
|
|
4.2270887E+01 1.75117407696E-02 2.46368452312E-01 -1.37178477483E-01 4.22566334859E-02
|
|
2.2630220E+01 8.03588667021E-05 5.18855831178E-01 -3.91475293840E-01 1.27618467983E-01
|
|
1.2122374E+01 3.10137882186E-04 3.45085926520E-01 -3.46221810044E-01 1.16106076345E-01
|
|
6.2491700E+00 -1.62378709545E-04 6.52648071684E-02 1.91484672658E-01 -7.57829445212E-02
|
|
3.2426780E+00 3.00524552365E-05 2.25422056224E-03 6.49053894136E-01 -3.01124392158E-01
|
|
1.6663620E+00 -3.64881130122E-05 1.38148760006E-03 4.22831178531E-01 -3.62597121133E-01
|
|
7.8726400E-01 1.61636963752E-05 -2.68745964814E-04 5.17619475271E-02 1.82946868043E-02
|
|
4.0297200E-01 -7.74353179944E-06 1.17674268044E-04 -1.58836118492E-03 5.39567056706E-01
|
|
1.8709600E-01 3.30506274139E-06 -6.19606394448E-05 1.00354657377E-03 5.42560858167E-01
|
|
8.4706000E-02 -6.70864848867E-07 1.01132571346E-05 -3.83213056142E-05 1.30634393221E-01
|
|
Se s
|
|
7.8726400E-01 9.99952840590E-01
|
|
Se s
|
|
4.0297200E-01 9.99975859845E-01
|
|
Se s
|
|
1.8709600E-01 9.99988791710E-01
|
|
Se s
|
|
8.4706000E-02 9.99994925496E-01
|
|
Se s
|
|
3.3935000E-02 9.99997967037E-01
|
|
Se p
|
|
3.6511337E+04 4.12479688766E-05 -1.64260653141E-05 3.96554959350E-06
|
|
8.6405510E+03 3.32282000353E-04 -1.32362598109E-04 3.18980643742E-05
|
|
2.8056911E+03 1.82980792973E-03 -7.31381443343E-04 1.76663927231E-04
|
|
1.0734961E+03 7.90289050310E-03 -3.17479831926E-03 7.65863763551E-04
|
|
4.5577475E+02 2.79370789606E-02 -1.13732601410E-02 2.75348606842E-03
|
|
2.0809432E+02 8.11642946871E-02 -3.38511560610E-02 8.20263814147E-03
|
|
1.0023111E+02 1.85848172448E-01 -8.06899060958E-02 1.96979427707E-02
|
|
5.0073522E+01 3.13595667041E-01 -1.43181564052E-01 3.50811664525E-02
|
|
2.5700262E+01 3.40051904255E-01 -1.59630947061E-01 3.95051446322E-02
|
|
1.3346792E+01 1.84973815096E-01 2.69359218517E-03 -5.41872160165E-03
|
|
6.7870510E+00 3.61209040252E-02 3.14745196899E-01 -9.33856682235E-02
|
|
3.3916540E+00 1.69628033504E-03 4.75820077427E-01 -1.53362459184E-01
|
|
1.6703270E+00 2.33086550225E-04 2.86403962661E-01 -1.01030756889E-01
|
|
7.5259900E-01 -3.52344317481E-04 4.50293292051E-02 1.57875983245E-01
|
|
3.4681300E-01 -2.92968303084E-04 -4.46433372847E-04 4.32163388983E-01
|
|
1.5185500E-01 -1.59456855255E-04 1.37802505867E-03 4.35307162888E-01
|
|
6.3856000E-02 -3.70776312187E-04 -4.95033369210E-05 1.54259701726E-01
|
|
Se p
|
|
7.5259900E-01 9.99924865495E-01
|
|
Se p
|
|
3.4681300E-01 9.99965374069E-01
|
|
Se p
|
|
1.5185500E-01 9.99984838235E-01
|
|
Se p
|
|
6.3856000E-02 9.99993624284E-01
|
|
Se p
|
|
2.4975000E-02 9.99997506349E-01
|
|
Se d
|
|
1.6350663E+03 6.21662191991E-05
|
|
4.9467266E+02 5.98713349630E-04
|
|
1.9284388E+02 3.56729622152E-03
|
|
8.5782195E+01 1.51296931385E-02
|
|
4.1149966E+01 4.76148294762E-02
|
|
2.0678170E+01 1.16700552627E-01
|
|
1.0726386E+01 2.14540157073E-01
|
|
5.6124540E+00 2.91520392311E-01
|
|
2.9203760E+00 2.99737303719E-01
|
|
1.4981840E+00 2.14936016743E-01
|
|
7.3599900E-01 8.74312781838E-02
|
|
3.1600400E-01 1.23275349899E-02
|
|
1.3310000E-01 1.47949145098E-04
|
|
Se d
|
|
1.4981840E+00 9.99790652113E-01
|
|
Se d
|
|
7.3599900E-01 9.99897136734E-01
|
|
Se d
|
|
3.1600400E-01 9.99955830796E-01
|
|
Se d
|
|
1.3310000E-01 9.99981395236E-01
|
|
Se d
|
|
5.4800000E-02 9.99992339893E-01
|
|
Se f
|
|
8.4420000E-01 9.99848317184E-01
|
|
Se f
|
|
4.2110000E-01 9.99924328362E-01
|
|
Se f
|
|
2.1000000E-01 9.99962260550E-01
|
|
Se f
|
|
9.9200000E-02 9.99982171991E-01
|
|
Se g
|
|
8.6590000E-01 9.99809857071E-01
|
|
Se g
|
|
3.8500000E-01 9.99915442496E-01
|
|
Se g
|
|
1.8300000E-01 9.99959804661E-01
|
|
Se h
|
|
7.2350000E-01 9.99812239849E-01
|
|
Se h
|
|
4.0200000E-01 9.99895659396E-01
|
|
end
|
|
basis "Br_aug-cc-pv5z_pt_sf_sc" SPHERICAL
|
|
Br s
|
|
1.6573515E+08 2.42612846699E-07 -7.82936762566E-08 3.12198242590E-08 -9.59729954755E-09
|
|
2.4774379E+07 1.84415313568E-06 -5.95047197040E-07 2.37255369917E-07 -7.29258751665E-08
|
|
5.6282020E+06 9.48804922956E-06 -3.06243833015E-06 1.22122632566E-06 -3.75440325498E-07
|
|
1.5918997E+06 3.93691908853E-05 -1.27046854146E-05 5.06546771183E-06 -1.55689770194E-06
|
|
5.1826380E+05 1.41494592802E-04 -4.56940689392E-05 1.82236555263E-05 -5.60289796323E-06
|
|
1.8649092E+05 4.58192946046E-04 -1.47987953100E-04 5.90081964296E-05 -1.81355405651E-05
|
|
7.2332493E+04 1.36923173771E-03 -4.43133535084E-04 1.76787666254E-04 -5.43599702667E-05
|
|
2.9761135E+04 3.82602302610E-03 -1.24110022184E-03 4.95129972077E-04 -1.52174418123E-04
|
|
1.2851712E+04 1.00588566340E-02 -3.28670348166E-03 1.31293998399E-03 -4.03823430611E-04
|
|
5.7809430E+03 2.48503991279E-02 -8.22037426081E-03 3.28773248079E-03 -1.01075966177E-03
|
|
2.6950098E+03 5.69700180249E-02 -1.93798336667E-02 7.78341970569E-03 -2.39618361795E-03
|
|
1.2976604E+03 1.17934082599E-01 -4.22120672095E-02 1.70587151414E-02 -5.25196632027E-03
|
|
6.4363493E+02 2.09548208797E-01 -8.29708291033E-02 3.40158216516E-02 -1.05073805614E-02
|
|
3.2795194E+02 2.92121826865E-01 -1.38043368132E-01 5.79749203623E-02 -1.79476136246E-02
|
|
1.7092262E+02 2.72104467159E-01 -1.71243951290E-01 7.52597400664E-02 -2.35193435458E-02
|
|
9.0250141E+01 1.30950065314E-01 -7.96738931230E-02 3.65948120637E-02 -1.14369085221E-02
|
|
4.6292467E+01 1.99294673119E-02 2.29700803216E-01 -1.28763649929E-01 4.15219803993E-02
|
|
2.4848661E+01 -1.63810088646E-05 5.14215872796E-01 -3.86805293721E-01 1.32147831617E-01
|
|
1.3347137E+01 4.14204113773E-04 3.59437752361E-01 -3.63652300099E-01 1.28155584076E-01
|
|
6.9482580E+00 -2.16630061960E-04 7.33333181560E-02 1.60527111549E-01 -6.66612931311E-02
|
|
3.6250750E+00 5.97720708313E-05 2.97798459096E-03 6.47923813289E-01 -3.16077632128E-01
|
|
1.8821530E+00 -5.49518257119E-05 1.37349766875E-03 4.43681175557E-01 -3.93784145742E-01
|
|
9.1082200E-01 2.59432631168E-05 -2.53750326871E-04 5.95923981057E-02 2.14336605042E-02
|
|
4.6395700E-01 -1.20353206910E-05 8.76166122788E-05 -8.74716686149E-04 5.56606977238E-01
|
|
2.1693300E-01 5.06550517759E-06 -5.87534890269E-05 1.10452581844E-03 5.41422688942E-01
|
|
9.8406000E-02 -1.03208094605E-06 7.60624047003E-06 -1.33350842020E-05 1.25359655341E-01
|
|
Br s
|
|
9.1082200E-01 9.99945439801E-01
|
|
Br s
|
|
4.6395700E-01 9.99972206696E-01
|
|
Br s
|
|
2.1693300E-01 9.99987004316E-01
|
|
Br s
|
|
9.8406000E-02 9.99994104775E-01
|
|
Br s
|
|
3.9106000E-02 9.99997657256E-01
|
|
Br p
|
|
3.9391530E+04 4.08571750197E-05 -1.64963642860E-05 4.26694012793E-06
|
|
9.3252225E+03 3.27012953688E-04 -1.32089855928E-04 3.40867174351E-05
|
|
3.0289943E+03 1.79460020595E-03 -7.27280848393E-04 1.88231497692E-04
|
|
1.1595145E+03 7.73599407806E-03 -3.15126290377E-03 8.14048129248E-04
|
|
4.9268131E+02 2.73297634657E-02 -1.12795861978E-02 2.92636047006E-03
|
|
2.2517451E+02 7.94849293249E-02 -3.36068362572E-02 8.72170488477E-03
|
|
1.0859326E+02 1.82701190865E-01 -8.04016928601E-02 2.10428357011E-02
|
|
5.4336079E+01 3.10496884143E-01 -1.43739761832E-01 3.77310007555E-02
|
|
2.7936650E+01 3.40916280322E-01 -1.62488930190E-01 4.31865394341E-02
|
|
1.4539626E+01 1.89565765958E-01 -3.11882730340E-03 -4.49133775721E-03
|
|
7.4213070E+00 3.83829290337E-02 3.11181995158E-01 -9.96237336680E-02
|
|
3.7303890E+00 1.78890298751E-03 4.79464319180E-01 -1.68927638483E-01
|
|
1.8541270E+00 2.16361181061E-04 2.87403971369E-01 -1.06649131169E-01
|
|
8.4533700E-01 -3.88218738340E-04 4.49646857751E-02 1.82904793755E-01
|
|
3.9215200E-01 -3.20071676166E-04 -1.39537364328E-04 4.48662272215E-01
|
|
1.7276700E-01 -1.70219442616E-04 1.43382381475E-03 4.18808657628E-01
|
|
7.2908000E-02 -4.04532564907E-04 -5.93211651109E-06 1.34435265042E-01
|
|
Br p
|
|
8.4533700E-01 9.99915608492E-01
|
|
Br p
|
|
3.9215200E-01 9.99960847712E-01
|
|
Br p
|
|
1.7276700E-01 9.99982750366E-01
|
|
Br p
|
|
7.2908000E-02 9.99992720497E-01
|
|
Br p
|
|
2.9052000E-02 9.99997099280E-01
|
|
Br d
|
|
1.8506354E+03 5.69070675968E-05
|
|
5.5707125E+02 5.55692834139E-04
|
|
2.1648687E+02 3.34766506930E-03
|
|
9.6138850E+01 1.43924663953E-02
|
|
4.6126380E+01 4.59258067639E-02
|
|
2.3201164E+01 1.14097449082E-01
|
|
1.2055926E+01 2.13168819487E-01
|
|
6.3255450E+00 2.93851364325E-01
|
|
3.3049220E+00 3.03675908598E-01
|
|
1.7042530E+00 2.13411137353E-01
|
|
8.3994000E-01 8.21898250138E-02
|
|
3.5695300E-01 1.05856007444E-02
|
|
1.5200000E-01 1.04110407325E-04
|
|
Br d
|
|
1.7042530E+00 9.99761868987E-01
|
|
Br d
|
|
8.3994000E-01 9.99882612870E-01
|
|
Br d
|
|
3.5695300E-01 9.99950107675E-01
|
|
Br d
|
|
1.5200000E-01 9.99978753484E-01
|
|
Br d
|
|
7.8100000E-02 9.99989083010E-01
|
|
Br f
|
|
9.6270000E-01 9.99827031872E-01
|
|
Br f
|
|
4.9550000E-01 9.99910960737E-01
|
|
Br f
|
|
2.5500000E-01 9.99954174164E-01
|
|
Br f
|
|
1.3880000E-01 9.99975055471E-01
|
|
Br g
|
|
9.7680000E-01 9.99785513541E-01
|
|
Br g
|
|
4.3900000E-01 9.99903584452E-01
|
|
Br g
|
|
2.1900000E-01 9.99951898036E-01
|
|
Br h
|
|
8.1930000E-01 9.99787387276E-01
|
|
Br h
|
|
4.9100000E-01 9.99872564183E-01
|
|
end
|
|
basis "Kr_aug-cc-pv5z_pt_sf_sc" SPHERICAL
|
|
Kr s
|
|
1.8282209E+08 2.33669182659E-07 -7.57385542856E-08 3.04895754375E-08 -9.73521431649E-09
|
|
2.7356156E+07 1.77039832792E-06 -5.73757066288E-07 2.30957545282E-07 -7.37318337395E-08
|
|
6.2211704E+06 9.08724004426E-06 -2.94595524139E-06 1.18599147173E-06 -3.78713464407E-07
|
|
1.7602779E+06 3.76483847822E-05 -1.22027141237E-05 4.91197405570E-06 -1.56799459646E-06
|
|
5.7319382E+05 1.35162717961E-04 -4.38409207896E-05 1.76513261757E-05 -5.63701424231E-06
|
|
2.0625845E+05 4.37200643054E-04 -1.41825297500E-04 5.70936929884E-05 -1.82239956646E-05
|
|
8.0026669E+04 1.30435546045E-03 -4.23968939143E-04 1.70752212310E-04 -5.45380831225E-05
|
|
3.2939084E+04 3.64175001480E-03 -1.18632021801E-03 4.77818018369E-04 -1.52514223131E-04
|
|
1.4222633E+04 9.57935541645E-03 -3.14253888981E-03 1.26724112715E-03 -4.04878334167E-04
|
|
6.3930707E+03 2.37150747965E-02 -7.87214675073E-03 3.17849774677E-03 -1.01481037537E-03
|
|
2.9764538E+03 5.45921060979E-02 -1.86169157891E-02 7.54653379118E-03 -2.41340852767E-03
|
|
1.4305254E+03 1.13801968130E-01 -4.07585063658E-02 1.66242247421E-02 -5.31504202280E-03
|
|
7.0792621E+02 2.04422529375E-01 -8.07224346431E-02 3.33827339845E-02 -1.07127718458E-02
|
|
3.5984847E+02 2.89737950697E-01 -1.35825421114E-01 5.75248323200E-02 -1.84910629803E-02
|
|
1.8714965E+02 2.76995653775E-01 -1.72033734525E-01 7.61583962445E-02 -2.47348857627E-02
|
|
9.8634523E+01 1.38844358534E-01 -8.81440996054E-02 4.09172775132E-02 -1.32687973211E-02
|
|
5.0547869E+01 2.24725021059E-02 2.14333803444E-01 -1.21016881052E-01 4.04809365415E-02
|
|
2.7167004E+01 -8.18173417702E-05 5.09853865344E-01 -3.82795958151E-01 1.36114760506E-01
|
|
1.4615098E+01 5.04977328366E-04 3.72431382734E-01 -3.79298526243E-01 1.39072449411E-01
|
|
7.6513520E+00 -2.63694957186E-04 8.08691542427E-02 1.36744441996E-01 -5.85545191283E-02
|
|
3.9972630E+00 8.48274416537E-05 3.54301940441E-03 6.52074402317E-01 -3.34441463492E-01
|
|
2.0858530E+00 -7.03545782439E-05 1.38640362564E-03 4.56985639742E-01 -4.20213899627E-01
|
|
1.0147970E+00 3.46523407859E-05 -2.76913185882E-04 6.30139039644E-02 3.75960288024E-02
|
|
5.1978800E-01 -1.60817455633E-05 7.95820842709E-05 -6.49473108209E-04 5.74875412340E-01
|
|
2.4510300E-01 6.75760389365E-06 -6.38476447440E-05 1.27500797210E-03 5.31892932626E-01
|
|
1.1189600E-01 -1.38204863896E-06 7.28379217477E-06 -7.99756811204E-06 1.17339531504E-01
|
|
Kr s
|
|
1.0147970E+00 9.99939212127E-01
|
|
Kr s
|
|
5.1978800E-01 9.99968862324E-01
|
|
Kr s
|
|
2.4510300E-01 9.99985316794E-01
|
|
Kr s
|
|
1.1189600E-01 9.99993296636E-01
|
|
Kr s
|
|
4.4277000E-02 9.99997347475E-01
|
|
Kr p
|
|
4.2993056E+04 3.96246921954E-05 -1.62157623659E-05 4.40632406309E-06
|
|
1.0173723E+04 3.15350430628E-04 -1.29123733095E-04 3.49952502563E-05
|
|
3.3031057E+03 1.72738740748E-03 -7.09522751434E-04 1.92924502209E-04
|
|
1.2635400E+03 7.45505257104E-03 -3.07811444820E-03 8.35126781325E-04
|
|
5.3636546E+02 2.64333293418E-02 -1.10545473502E-02 3.01330362295E-03
|
|
2.4487617E+02 7.73210813554E-02 -3.31216867722E-02 9.02941837392E-03
|
|
1.1799117E+02 1.79157210330E-01 -7.98599918335E-02 2.19688808544E-02
|
|
5.9021248E+01 3.07519079583E-01 -1.44253919685E-01 3.97963950171E-02
|
|
3.0356067E+01 3.42360888366E-01 -1.65643300936E-01 4.63379242602E-02
|
|
1.5819977E+01 1.94570955150E-01 -9.48678437375E-03 -3.09917819709E-03
|
|
8.1045800E+00 4.08241845268E-02 3.06954909841E-01 -1.04157541483E-01
|
|
4.0979640E+00 1.91431680202E-03 4.82742935292E-01 -1.81937587601E-01
|
|
2.0560610E+00 1.95393884187E-04 2.89366308880E-01 -1.11506561005E-01
|
|
9.5214500E-01 -4.14211089630E-04 4.55929142804E-02 2.00152184082E-01
|
|
4.4477400E-01 -3.40910963775E-04 -3.69091916861E-04 4.57541376774E-01
|
|
1.9749600E-01 -1.68397192806E-04 8.91820825278E-04 4.06659053425E-01
|
|
8.3823000E-02 -4.39298511128E-04 -1.36724579889E-04 1.25178405145E-01
|
|
Kr p
|
|
9.5214500E-01 9.99904947404E-01
|
|
Kr p
|
|
4.4477400E-01 9.99955594356E-01
|
|
Kr p
|
|
1.9749600E-01 9.99980281424E-01
|
|
Kr p
|
|
8.3823000E-02 9.99991630704E-01
|
|
Kr p
|
|
3.3129000E-02 9.99996692211E-01
|
|
Kr d
|
|
2.0674360E+03 5.27679614438E-05
|
|
6.2569371E+02 5.10364487569E-04
|
|
2.4394679E+02 3.07669283204E-03
|
|
1.0842373E+02 1.34040693685E-02
|
|
5.2005216E+01 4.36414229146E-02
|
|
2.6115405E+01 1.10803211197E-01
|
|
1.3546748E+01 2.11675707215E-01
|
|
7.1058100E+00 2.96399740758E-01
|
|
3.7215540E+00 3.07475165524E-01
|
|
1.9291200E+00 2.12340284580E-01
|
|
9.5582600E-01 7.86871620789E-02
|
|
4.0519700E-01 9.63481244717E-03
|
|
1.7410000E-01 9.78053163882E-05
|
|
Kr d
|
|
1.9291200E+00 9.99730463466E-01
|
|
Kr d
|
|
9.5582600E-01 9.99866420766E-01
|
|
Kr d
|
|
4.0519700E-01 9.99943365133E-01
|
|
Kr d
|
|
1.7410000E-01 9.99975664482E-01
|
|
Kr d
|
|
1.0140000E-01 9.99985826165E-01
|
|
Kr f
|
|
1.0940000E+00 9.99803449211E-01
|
|
Kr f
|
|
5.8700000E-01 9.99894521559E-01
|
|
Kr f
|
|
3.1500000E-01 9.99943392665E-01
|
|
Kr f
|
|
1.7840000E-01 9.99967939125E-01
|
|
Kr g
|
|
1.1040000E+00 9.99757594531E-01
|
|
Kr g
|
|
5.0100000E-01 9.99889970258E-01
|
|
Kr g
|
|
2.5500000E-01 9.99943991627E-01
|
|
Kr h
|
|
9.3030000E-01 9.99758594158E-01
|
|
Kr h
|
|
5.8000000E-01 9.99849470806E-01
|
|
end
|