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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_fi_sf_fw" SPHERICAL
|
|
H s
|
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8.2640000E+01 2.00522654425E-03
|
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1.2410000E+01 1.53472838277E-02
|
|
2.8240000E+00 7.55890021416E-02
|
|
7.9770000E-01 2.56886580317E-01
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|
2.5810000E-01 4.97364041031E-01
|
|
8.9890000E-02 2.96118618925E-01
|
|
H s
|
|
7.9770000E-01 1.00000000000E+00
|
|
H s
|
|
2.5810000E-01 1.00000000000E+00
|
|
H s
|
|
8.9890000E-02 1.00000000000E+00
|
|
H s
|
|
2.3630000E-02 1.00000000000E+00
|
|
H p
|
|
2.2920000E+00 1.00000000000E+00
|
|
H p
|
|
8.3800000E-01 1.00000000000E+00
|
|
H p
|
|
2.9200000E-01 1.00000000000E+00
|
|
H p
|
|
8.4800000E-02 1.00000000000E+00
|
|
H d
|
|
2.0620000E+00 1.00000000000E+00
|
|
H d
|
|
6.6200000E-01 1.00000000000E+00
|
|
H d
|
|
1.9000000E-01 1.00000000000E+00
|
|
H f
|
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1.3970000E+00 1.00000000000E+00
|
|
H f
|
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3.6000000E-01 1.00000000000E+00
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end
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basis "He_aug-cc-pvqz_fi_sf_fw" SPHERICAL
|
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He s
|
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5.2850000E+02 9.34434583473E-04
|
|
7.9310000E+01 7.22197642347E-03
|
|
1.8050000E+01 3.59972282768E-02
|
|
5.0850000E+00 1.27812557789E-01
|
|
1.6090000E+00 3.08484261291E-01
|
|
5.3630000E-01 4.53031835090E-01
|
|
1.8330000E-01 2.38854226224E-01
|
|
He s
|
|
1.6090000E+00 1.00000000000E+00
|
|
He s
|
|
5.3630000E-01 1.00000000000E+00
|
|
He s
|
|
1.8330000E-01 1.00000000000E+00
|
|
He s
|
|
4.8190000E-02 1.00000000000E+00
|
|
He p
|
|
5.9940000E+00 1.00000000000E+00
|
|
He p
|
|
1.7450000E+00 1.00000000000E+00
|
|
He p
|
|
5.6000000E-01 1.00000000000E+00
|
|
He p
|
|
1.6260000E-01 1.00000000000E+00
|
|
He d
|
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4.2990000E+00 1.00000000000E+00
|
|
He d
|
|
1.2230000E+00 1.00000000000E+00
|
|
He d
|
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3.5100000E-01 1.00000000000E+00
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He f
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2.6800000E+00 1.00000000000E+00
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He f
|
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6.9060000E-01 1.00000000000E+00
|
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end
|
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basis "B_aug-cc-pvqz_fi_sf_fw" SPHERICAL
|
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B s
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2.3870000E+04 6.98801262018E-05 -1.35775542413E-05
|
|
3.5750000E+03 6.67040723603E-04 -1.34779382689E-04
|
|
8.1280000E+02 3.61867278894E-03 -7.28089211974E-04
|
|
2.2970000E+02 1.50331171380E-02 -3.08208270186E-03
|
|
7.4690000E+01 5.15983608979E-02 -1.06191296542E-02
|
|
2.6810000E+01 1.43505515108E-01 -3.14300873274E-02
|
|
1.0320000E+01 3.01036780203E-01 -7.10640969765E-02
|
|
4.1780000E+00 4.03365421296E-01 -1.32151397634E-01
|
|
1.7270000E+00 2.25108863668E-01 -1.22842047741E-01
|
|
4.7040000E-01 1.53806574401E-02 2.62216703041E-01
|
|
1.8960000E-01 -3.94988469508E-03 5.86555245502E-01
|
|
7.3940000E-02 1.12237626691E-03 2.90183190404E-01
|
|
B s
|
|
4.7040000E-01 1.00000000000E+00
|
|
B s
|
|
1.8960000E-01 1.00000000000E+00
|
|
B s
|
|
7.3940000E-02 1.00000000000E+00
|
|
B s
|
|
2.7210000E-02 1.00000000000E+00
|
|
B p
|
|
2.2260000E+01 5.10874185918E-03
|
|
5.0580000E+00 3.32194740904E-02
|
|
1.4870000E+00 1.32310547430E-01
|
|
5.0710000E-01 3.31756188440E-01
|
|
1.8120000E-01 4.72017586736E-01
|
|
6.4630000E-02 2.58108756082E-01
|
|
B p
|
|
5.0710000E-01 1.00000000000E+00
|
|
B p
|
|
1.8120000E-01 1.00000000000E+00
|
|
B p
|
|
6.4630000E-02 1.00000000000E+00
|
|
B p
|
|
1.8780000E-02 1.00000000000E+00
|
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B d
|
|
1.1100000E+00 1.00000000000E+00
|
|
B d
|
|
4.0200000E-01 1.00000000000E+00
|
|
B d
|
|
1.4500000E-01 1.00000000000E+00
|
|
B d
|
|
4.6600000E-02 1.00000000000E+00
|
|
B f
|
|
8.8200000E-01 1.00000000000E+00
|
|
B f
|
|
3.1100000E-01 1.00000000000E+00
|
|
B f
|
|
1.1300000E-01 1.00000000000E+00
|
|
B g
|
|
6.7300000E-01 1.00000000000E+00
|
|
B g
|
|
2.7300000E-01 1.00000000000E+00
|
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end
|
|
basis "C_aug-cc-pvqz_fi_sf_fw" SPHERICAL
|
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C s
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|
3.3980000E+04 7.28638851936E-05 -1.48831407353E-05
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|
5.0890000E+03 6.80915878795E-04 -1.45370642334E-04
|
|
1.1570000E+03 3.72162622306E-03 -7.91822726655E-04
|
|
3.2660000E+02 1.54845014409E-02 -3.36131813565E-03
|
|
1.0610000E+02 5.31730776884E-02 -1.16009259070E-02
|
|
3.8110000E+01 1.47350621440E-01 -3.43511720679E-02
|
|
1.4750000E+01 3.05785287446E-01 -7.74621851529E-02
|
|
6.0350000E+00 3.99152125918E-01 -1.41982445881E-01
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2.5300000E+00 2.16680273330E-01 -1.17997478884E-01
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7.3550000E-01 1.57793578110E-02 2.76895254663E-01
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2.9050000E-01 -3.07229725429E-03 5.87263106502E-01
|
|
1.1110000E-01 9.77820717073E-04 2.81882131597E-01
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C s
|
|
7.3550000E-01 1.00000000000E+00
|
|
C s
|
|
2.9050000E-01 1.00000000000E+00
|
|
C s
|
|
1.1110000E-01 1.00000000000E+00
|
|
C s
|
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4.1450000E-02 1.00000000000E+00
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|
C p
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3.4510000E+01 5.35741400497E-03
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7.9150000E+00 3.59394281738E-02
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2.3680000E+00 1.41670483022E-01
|
|
8.1320000E-01 3.36832244616E-01
|
|
2.8900000E-01 4.54929746424E-01
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1.0070000E-01 2.69065963770E-01
|
|
C p
|
|
8.1320000E-01 1.00000000000E+00
|
|
C p
|
|
2.8900000E-01 1.00000000000E+00
|
|
C p
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|
1.0070000E-01 1.00000000000E+00
|
|
C p
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3.2180000E-02 1.00000000000E+00
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C d
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1.8480000E+00 1.00000000000E+00
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C d
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6.4900000E-01 1.00000000000E+00
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|
C d
|
|
2.2800000E-01 1.00000000000E+00
|
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C d
|
|
7.6600000E-02 1.00000000000E+00
|
|
C f
|
|
1.4190000E+00 1.00000000000E+00
|
|
C f
|
|
4.8500000E-01 1.00000000000E+00
|
|
C f
|
|
1.8700000E-01 1.00000000000E+00
|
|
C g
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|
1.0110000E+00 1.00000000000E+00
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C g
|
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4.2400000E-01 1.00000000000E+00
|
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end
|
|
basis "N_aug-cc-pvqz_fi_sf_fw" SPHERICAL
|
|
N s
|
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4.5840000E+04 7.73223624246E-05 -1.63266184893E-05
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|
6.8680000E+03 6.93784129418E-04 -1.53399309489E-04
|
|
1.5630000E+03 3.78956683162E-03 -8.35548848334E-04
|
|
4.4240000E+02 1.57030221308E-02 -3.53708027930E-03
|
|
1.4430000E+02 5.34821745341E-02 -1.21117408838E-02
|
|
5.2180000E+01 1.47216175893E-01 -3.57175572534E-02
|
|
2.0340000E+01 3.04886118645E-01 -8.06246208304E-02
|
|
8.3810000E+00 3.97454244182E-01 -1.47682336901E-01
|
|
3.5290000E+00 2.17102287162E-01 -1.16488488292E-01
|
|
1.0540000E+00 1.67472790280E-02 2.85700640520E-01
|
|
4.1180000E-01 -2.72719400805E-03 5.87031151489E-01
|
|
1.5520000E-01 9.55614355835E-04 2.77283496852E-01
|
|
N s
|
|
1.0540000E+00 1.00000000000E+00
|
|
N s
|
|
4.1180000E-01 1.00000000000E+00
|
|
N s
|
|
1.5520000E-01 1.00000000000E+00
|
|
N s
|
|
5.4640000E-02 1.00000000000E+00
|
|
N p
|
|
4.9330000E+01 5.50492159107E-03
|
|
1.1370000E+01 3.77264108804E-02
|
|
3.4350000E+00 1.47913324803E-01
|
|
1.1820000E+00 3.40933785358E-01
|
|
4.1730000E-01 4.44870253499E-01
|
|
1.4280000E-01 2.74643537643E-01
|
|
N p
|
|
1.1820000E+00 1.00000000000E+00
|
|
N p
|
|
4.1730000E-01 1.00000000000E+00
|
|
N p
|
|
1.4280000E-01 1.00000000000E+00
|
|
N p
|
|
4.4020000E-02 1.00000000000E+00
|
|
N d
|
|
2.8370000E+00 1.00000000000E+00
|
|
N d
|
|
9.6800000E-01 1.00000000000E+00
|
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N d
|
|
3.3500000E-01 1.00000000000E+00
|
|
N d
|
|
1.1100000E-01 1.00000000000E+00
|
|
N f
|
|
2.0270000E+00 1.00000000000E+00
|
|
N f
|
|
6.8500000E-01 1.00000000000E+00
|
|
N f
|
|
2.4500000E-01 1.00000000000E+00
|
|
N g
|
|
1.4270000E+00 1.00000000000E+00
|
|
N g
|
|
5.5900000E-01 1.00000000000E+00
|
|
end
|
|
basis "O_aug-cc-pvqz_fi_sf_fw" SPHERICAL
|
|
O s
|
|
6.1420000E+04 7.95659767718E-05 -1.72025940181E-05
|
|
9.1990000E+03 6.77885993775E-04 -1.53568947921E-04
|
|
2.0910000E+03 3.71648020285E-03 -8.40094301107E-04
|
|
5.9090000E+02 1.54365519648E-02 -3.56806055375E-03
|
|
1.9230000E+02 5.28584804589E-02 -1.22880030959E-02
|
|
6.9320000E+01 1.46475676751E-01 -3.65141738738E-02
|
|
2.6970000E+01 3.05535929348E-01 -8.32889613560E-02
|
|
1.1100000E+01 3.98082603186E-01 -1.52425054176E-01
|
|
4.6820000E+00 2.16358940569E-01 -1.14766180992E-01
|
|
1.4280000E+00 1.74795294559E-02 2.91289329935E-01
|
|
5.5470000E-01 -2.49198967380E-03 5.86267683253E-01
|
|
2.0670000E-01 9.51868782044E-04 2.75211657135E-01
|
|
O s
|
|
1.4280000E+00 1.00000000000E+00
|
|
O s
|
|
5.5470000E-01 1.00000000000E+00
|
|
O s
|
|
2.0670000E-01 1.00000000000E+00
|
|
O s
|
|
6.9590000E-02 1.00000000000E+00
|
|
O p
|
|
6.3420000E+01 6.08362923512E-03
|
|
1.4660000E+01 4.18342463967E-02
|
|
4.4590000E+00 1.60989784823E-01
|
|
1.5310000E+00 3.54994876884E-01
|
|
5.3020000E-01 4.45463619475E-01
|
|
1.7500000E-01 2.51191804784E-01
|
|
O p
|
|
1.5310000E+00 1.00000000000E+00
|
|
O p
|
|
5.3020000E-01 1.00000000000E+00
|
|
O p
|
|
1.7500000E-01 1.00000000000E+00
|
|
O p
|
|
5.3480000E-02 1.00000000000E+00
|
|
O d
|
|
3.7750000E+00 1.00000000000E+00
|
|
O d
|
|
1.3000000E+00 1.00000000000E+00
|
|
O d
|
|
4.4400000E-01 1.00000000000E+00
|
|
O d
|
|
1.5400000E-01 1.00000000000E+00
|
|
O f
|
|
2.6660000E+00 1.00000000000E+00
|
|
O f
|
|
8.5900000E-01 1.00000000000E+00
|
|
O f
|
|
3.2400000E-01 1.00000000000E+00
|
|
O g
|
|
1.8460000E+00 1.00000000000E+00
|
|
O g
|
|
7.1400000E-01 1.00000000000E+00
|
|
end
|
|
basis "F_aug-cc-pvqz_fi_sf_fw" SPHERICAL
|
|
F s
|
|
7.4530000E+04 9.07233950126E-05 -2.00425575332E-05
|
|
1.1170000E+04 7.25231583954E-04 -1.67346303640E-04
|
|
2.5430000E+03 3.93482978978E-03 -9.06405115921E-04
|
|
7.2100000E+02 1.62106667059E-02 -3.82224690236E-03
|
|
2.3590000E+02 5.48484640359E-02 -1.30191782586E-02
|
|
8.5600000E+01 1.50214588814E-01 -3.83396461820E-02
|
|
3.3550000E+01 3.08579399728E-01 -8.64946711027E-02
|
|
1.3930000E+01 3.94258365831E-01 -1.56009212068E-01
|
|
5.9150000E+00 2.10280217978E-01 -1.09954187604E-01
|
|
1.8430000E+00 1.70556406807E-02 3.00172017552E-01
|
|
7.1240000E-01 -2.00655842917E-03 5.84649749983E-01
|
|
2.6370000E-01 8.64974817390E-04 2.69924943829E-01
|
|
F s
|
|
1.8430000E+00 1.00000000000E+00
|
|
F s
|
|
7.1240000E-01 1.00000000000E+00
|
|
F s
|
|
2.6370000E-01 1.00000000000E+00
|
|
F s
|
|
8.5940000E-02 1.00000000000E+00
|
|
F p
|
|
8.0390000E+01 6.41814678757E-03
|
|
1.8630000E+01 4.43322437258E-02
|
|
5.6940000E+00 1.68644708817E-01
|
|
1.9530000E+00 3.61502621620E-01
|
|
6.7020000E-01 4.42037122280E-01
|
|
2.1660000E-01 2.43524073068E-01
|
|
F p
|
|
1.9530000E+00 1.00000000000E+00
|
|
F p
|
|
6.7020000E-01 1.00000000000E+00
|
|
F p
|
|
2.1660000E-01 1.00000000000E+00
|
|
F p
|
|
6.5680000E-02 1.00000000000E+00
|
|
F d
|
|
5.0140000E+00 1.00000000000E+00
|
|
F d
|
|
1.7250000E+00 1.00000000000E+00
|
|
F d
|
|
5.8600000E-01 1.00000000000E+00
|
|
F d
|
|
2.0700000E-01 1.00000000000E+00
|
|
F f
|
|
3.5620000E+00 1.00000000000E+00
|
|
F f
|
|
1.1480000E+00 1.00000000000E+00
|
|
F f
|
|
4.6000000E-01 1.00000000000E+00
|
|
F g
|
|
2.3760000E+00 1.00000000000E+00
|
|
F g
|
|
9.2400000E-01 1.00000000000E+00
|
|
end
|
|
basis "Ne_aug-cc-pvqz_fi_sf_fw" SPHERICAL
|
|
Ne s
|
|
9.9920000E+04 8.90798930470E-05 -1.99765869049E-05
|
|
1.4960000E+04 6.63603261584E-04 -1.55229104701E-04
|
|
3.3990000E+03 3.60456574590E-03 -8.41539110820E-04
|
|
9.5890000E+02 1.49975235829E-02 -3.58777682346E-03
|
|
3.1120000E+02 5.16382172529E-02 -1.24248384232E-02
|
|
1.1170000E+02 1.44625695936E-01 -3.73664425423E-02
|
|
4.3320000E+01 3.05013431356E-01 -8.64512862917E-02
|
|
1.7800000E+01 3.99388546790E-01 -1.58574386237E-01
|
|
7.5030000E+00 2.17687327903E-01 -1.13083620293E-01
|
|
2.3370000E+00 1.85379432097E-02 2.99970065552E-01
|
|
9.0010000E-01 -2.15592238172E-03 5.85330415940E-01
|
|
3.3010000E-01 9.45861553226E-04 2.70915482052E-01
|
|
Ne s
|
|
2.3370000E+00 1.00000000000E+00
|
|
Ne s
|
|
9.0010000E-01 1.00000000000E+00
|
|
Ne s
|
|
3.3010000E-01 1.00000000000E+00
|
|
Ne s
|
|
1.0540000E-01 1.00000000000E+00
|
|
Ne p
|
|
9.9680000E+01 6.65948121001E-03
|
|
2.3150000E+01 4.61522384527E-02
|
|
7.1080000E+00 1.73597864952E-01
|
|
2.4410000E+00 3.64503644287E-01
|
|
8.3390000E-01 4.38007549447E-01
|
|
2.6620000E-01 2.41758599430E-01
|
|
Ne p
|
|
2.4410000E+00 1.00000000000E+00
|
|
Ne p
|
|
8.3390000E-01 1.00000000000E+00
|
|
Ne p
|
|
2.6620000E-01 1.00000000000E+00
|
|
Ne p
|
|
8.1780000E-02 1.00000000000E+00
|
|
Ne d
|
|
6.4710000E+00 1.00000000000E+00
|
|
Ne d
|
|
2.2130000E+00 1.00000000000E+00
|
|
Ne d
|
|
7.4700000E-01 1.00000000000E+00
|
|
Ne d
|
|
2.7300000E-01 1.00000000000E+00
|
|
Ne f
|
|
4.6570000E+00 1.00000000000E+00
|
|
Ne f
|
|
1.5240000E+00 1.00000000000E+00
|
|
Ne f
|
|
6.8900000E-01 1.00000000000E+00
|
|
Ne g
|
|
2.9830000E+00 1.00000000000E+00
|
|
Ne g
|
|
1.2240000E+00 1.00000000000E+00
|
|
end
|
|
basis "Al_aug-cc-pvqz_fi_sf_fw" SPHERICAL
|
|
Al s
|
|
4.1960000E+05 4.76692375694E-05 -1.22167016548E-05 2.83055606376E-06
|
|
6.2830000E+04 2.38312929547E-04 -6.02081339020E-05 1.39071906339E-05
|
|
1.4290000E+04 1.19591836098E-03 -3.09883317776E-04 7.16822110879E-05
|
|
4.0380000E+03 5.02103022967E-03 -1.30563013608E-03 3.01326996665E-04
|
|
1.3120000E+03 1.78463624269E-02 -4.73033030921E-03 1.09481700058E-03
|
|
4.7050000E+02 5.49283233426E-02 -1.48043807918E-02 3.42279079572E-03
|
|
1.8180000E+02 1.42751122562E-01 -4.09706959718E-02 9.54314364158E-03
|
|
7.4460000E+01 2.90015545640E-01 -9.29087097137E-02 2.17533694616E-02
|
|
3.1900000E+01 3.83727139616E-01 -1.64747385291E-01 3.96787935998E-02
|
|
1.3960000E+01 2.31187443236E-01 -1.39368345785E-01 3.43705333915E-02
|
|
5.1800000E+00 2.90140593518E-02 1.98542004945E-01 -5.36482199783E-02
|
|
2.2650000E+00 -2.98216374452E-03 5.72432789248E-01 -1.92734722017E-01
|
|
9.6640000E-01 1.65068622147E-03 3.71144205685E-01 -2.52252991843E-01
|
|
2.4470000E-01 -6.00336836922E-04 2.27653275440E-02 2.78856067138E-01
|
|
1.1840000E-01 4.27108019849E-04 -8.72896808742E-03 6.02953659394E-01
|
|
5.0210000E-02 -1.21788011296E-04 2.02732773705E-03 2.85809027161E-01
|
|
Al s
|
|
2.4470000E-01 1.00000000000E+00
|
|
Al s
|
|
1.1840000E-01 1.00000000000E+00
|
|
Al s
|
|
5.0210000E-02 1.00000000000E+00
|
|
Al s
|
|
1.8300000E-02 1.00000000000E+00
|
|
Al p
|
|
8.9130000E+02 5.35331642616E-04 -9.66739112151E-05
|
|
2.1130000E+02 4.26736279108E-03 -7.64755127006E-04
|
|
6.8280000E+01 2.15074813915E-02 -3.91363774698E-03
|
|
2.5700000E+01 7.67850352155E-02 -1.39934901612E-02
|
|
1.0630000E+01 1.94594860491E-01 -3.67122185664E-02
|
|
4.6020000E+00 3.34390615256E-01 -6.27027138432E-02
|
|
2.0150000E+00 3.74687605576E-01 -7.88179429661E-02
|
|
8.7060000E-01 2.03825023772E-01 -2.86798146651E-02
|
|
2.9720000E-01 2.14024334228E-02 2.37959420375E-01
|
|
1.1000000E-01 -2.02617057012E-03 5.50719893169E-01
|
|
3.9890000E-02 8.19413408652E-04 3.55325758000E-01
|
|
Al p
|
|
2.9720000E-01 1.00000000000E+00
|
|
Al p
|
|
1.1000000E-01 1.00000000000E+00
|
|
Al p
|
|
3.9890000E-02 1.00000000000E+00
|
|
Al p
|
|
1.2100000E-02 1.00000000000E+00
|
|
Al d
|
|
4.9400000E-01 1.00000000000E+00
|
|
Al d
|
|
1.9900000E-01 1.00000000000E+00
|
|
Al d
|
|
8.0400000E-02 1.00000000000E+00
|
|
Al d
|
|
2.8200000E-02 1.00000000000E+00
|
|
Al f
|
|
4.0100000E-01 1.00000000000E+00
|
|
Al f
|
|
1.5400000E-01 1.00000000000E+00
|
|
Al f
|
|
5.8200000E-02 1.00000000000E+00
|
|
Al g
|
|
3.5700000E-01 1.00000000000E+00
|
|
Al g
|
|
1.5300000E-01 1.00000000000E+00
|
|
end
|
|
basis "Si_aug-cc-pvqz_fi_sf_fw" SPHERICAL
|
|
Si s
|
|
5.1300000E+05 5.13642169473E-05 -1.35372164409E-05 3.48735631850E-06
|
|
7.6820000E+04 2.37939170951E-04 -6.17157218921E-05 1.58360643701E-05
|
|
1.7470000E+04 1.14577717578E-03 -3.03783804873E-04 7.81524339820E-05
|
|
4.9350000E+03 4.76124441060E-03 -1.26825961394E-03 3.25213369810E-04
|
|
1.6020000E+03 1.69136322315E-02 -4.58781837226E-03 1.18081963434E-03
|
|
5.7410000E+02 5.21593001934E-02 -1.43991323554E-02 3.69906520114E-03
|
|
2.2150000E+02 1.36814072271E-01 -4.00824130904E-02 1.03865199599E-02
|
|
9.0540000E+01 2.82244455796E-01 -9.22212360893E-02 2.40026492373E-02
|
|
3.8740000E+01 3.84164495463E-01 -1.65930180340E-01 4.45506924879E-02
|
|
1.6950000E+01 2.43661724035E-01 -1.50341893075E-01 4.13161055811E-02
|
|
6.4520000E+00 3.38849655207E-02 1.72331370787E-01 -5.14951614488E-02
|
|
2.8740000E+00 -3.31845738227E-03 5.69507498307E-01 -2.18095635895E-01
|
|
1.2500000E+00 1.85475111691E-03 3.94591849213E-01 -2.84935951850E-01
|
|
3.5990000E-01 -6.85359816405E-04 2.82649518144E-02 2.70570248670E-01
|
|
1.6990000E-01 4.33245098351E-04 -8.15634856463E-03 6.32864757155E-01
|
|
7.0660000E-02 -1.21364945834E-04 1.91321987400E-03 2.86542890329E-01
|
|
Si s
|
|
3.5990000E-01 1.00000000000E+00
|
|
Si s
|
|
1.6990000E-01 1.00000000000E+00
|
|
Si s
|
|
7.0660000E-02 1.00000000000E+00
|
|
Si s
|
|
2.7500000E-02 1.00000000000E+00
|
|
Si p
|
|
1.1220000E+03 4.97537758969E-04 -1.06461403489E-04
|
|
2.6600000E+02 3.94022585223E-03 -8.32455213784E-04
|
|
8.5920000E+01 2.01074371320E-02 -4.33866948284E-03
|
|
3.2330000E+01 7.31646010330E-02 -1.57407262265E-02
|
|
1.3370000E+01 1.90264195140E-01 -4.27855222190E-02
|
|
5.8000000E+00 3.35671370177E-01 -7.46543272577E-02
|
|
2.5590000E+00 3.78922312235E-01 -9.67179196944E-02
|
|
1.1240000E+00 2.00856521466E-01 -2.08549253396E-02
|
|
3.9880000E-01 2.08985015190E-02 2.89940300834E-01
|
|
1.5330000E-01 -1.60880748029E-03 5.32590475813E-01
|
|
5.7280000E-02 8.22290939606E-04 3.20543578910E-01
|
|
Si p
|
|
3.9880000E-01 1.00000000000E+00
|
|
Si p
|
|
1.5330000E-01 1.00000000000E+00
|
|
Si p
|
|
5.7280000E-02 1.00000000000E+00
|
|
Si p
|
|
2.0000000E-02 1.00000000000E+00
|
|
Si d
|
|
7.6000000E-01 1.00000000000E+00
|
|
Si d
|
|
3.0200000E-01 1.00000000000E+00
|
|
Si d
|
|
1.2000000E-01 1.00000000000E+00
|
|
Si d
|
|
4.3500000E-02 1.00000000000E+00
|
|
Si f
|
|
5.4100000E-01 1.00000000000E+00
|
|
Si f
|
|
2.1200000E-01 1.00000000000E+00
|
|
Si f
|
|
8.4600000E-02 1.00000000000E+00
|
|
Si g
|
|
4.6100000E-01 1.00000000000E+00
|
|
Si g
|
|
2.1200000E-01 1.00000000000E+00
|
|
end
|
|
basis "P_aug-cc-pvqz_fi_sf_fw" SPHERICAL
|
|
P s
|
|
6.1520000E+05 5.55443751333E-05 -1.49972346452E-05 4.14938103983E-06
|
|
9.2120000E+04 2.41511411730E-04 -6.41058558480E-05 1.76687391488E-05
|
|
2.0950000E+04 1.11405279833E-03 -3.01280096017E-04 8.32785333189E-05
|
|
5.9200000E+03 4.56316114208E-03 -1.24056455145E-03 3.41677836064E-04
|
|
1.9220000E+03 1.61687677312E-02 -4.47320050517E-03 1.23702346494E-03
|
|
6.8800000E+02 5.00242401907E-02 -1.40945622370E-02 3.88929542658E-03
|
|
2.6500000E+02 1.31964453021E-01 -3.93566716793E-02 1.09601776362E-02
|
|
1.0820000E+02 2.75686889315E-01 -9.16173935028E-02 2.56255592174E-02
|
|
4.6220000E+01 3.84159221179E-01 -1.67004562584E-01 4.82524562660E-02
|
|
2.0230000E+01 2.53599655114E-01 -1.59041171946E-01 4.71007506420E-02
|
|
7.8590000E+00 3.85666831999E-02 1.51283702088E-01 -4.83543497097E-02
|
|
3.5470000E+00 -3.64333076035E-03 5.67218352674E-01 -2.37223143361E-01
|
|
1.5640000E+00 2.05464248148E-03 4.12360484338E-01 -3.10280967696E-01
|
|
4.8880000E-01 -7.77800389203E-04 3.32156011460E-02 2.68066700759E-01
|
|
2.2660000E-01 4.48226671749E-04 -7.47320833246E-03 6.51228215267E-01
|
|
9.3310000E-02 -1.25310078636E-04 1.84474660481E-03 2.87694332103E-01
|
|
P s
|
|
4.8880000E-01 1.00000000000E+00
|
|
P s
|
|
2.2660000E-01 1.00000000000E+00
|
|
P s
|
|
9.3310000E-02 1.00000000000E+00
|
|
P s
|
|
3.5400000E-02 1.00000000000E+00
|
|
P p
|
|
1.3670000E+03 4.77164329011E-04 -1.13624481109E-04
|
|
3.2400000E+02 3.75063500150E-03 -8.81718114147E-04
|
|
1.0460000E+02 1.92651733148E-02 -4.62835255609E-03
|
|
3.9370000E+01 7.11046638569E-02 -1.70495011287E-02
|
|
1.6260000E+01 1.88681893714E-01 -4.73854191892E-02
|
|
7.0560000E+00 3.38712202133E-01 -8.45722204190E-02
|
|
3.1300000E+00 3.81328922667E-01 -1.09413936379E-01
|
|
1.3940000E+00 1.94788802074E-01 -1.23896989897E-02
|
|
5.1790000E-01 2.01414722202E-02 3.18861844662E-01
|
|
2.0320000E-01 -9.31817983215E-04 5.18251870312E-01
|
|
7.6980000E-02 7.71459638316E-04 3.04374944953E-01
|
|
P p
|
|
5.1790000E-01 1.00000000000E+00
|
|
P p
|
|
2.0320000E-01 1.00000000000E+00
|
|
P p
|
|
7.6980000E-02 1.00000000000E+00
|
|
P p
|
|
2.7200000E-02 1.00000000000E+00
|
|
P d
|
|
1.0360000E+00 1.00000000000E+00
|
|
P d
|
|
4.1300000E-01 1.00000000000E+00
|
|
P d
|
|
1.6500000E-01 1.00000000000E+00
|
|
P d
|
|
5.9400000E-02 1.00000000000E+00
|
|
P f
|
|
7.0300000E-01 1.00000000000E+00
|
|
P f
|
|
2.8000000E-01 1.00000000000E+00
|
|
P f
|
|
1.0900000E-01 1.00000000000E+00
|
|
P g
|
|
5.9700000E-01 1.00000000000E+00
|
|
P g
|
|
2.5000000E-01 1.00000000000E+00
|
|
end
|
|
basis "S_aug-cc-pvqz_fi_sf_fw" SPHERICAL
|
|
S s
|
|
7.2780000E+05 6.00382527941E-05 -1.65525893435E-05 4.82756104441E-06
|
|
1.0900000E+05 2.47188697989E-04 -6.69712791912E-05 1.94481468099E-05
|
|
2.4800000E+04 1.09243317976E-03 -3.00590028723E-04 8.76152816525E-05
|
|
7.0140000E+03 4.39500722838E-03 -1.21603612650E-03 3.52919685311E-04
|
|
2.2780000E+03 1.55297700916E-02 -4.37002537495E-03 1.27419432420E-03
|
|
8.1470000E+02 4.80971637811E-02 -1.37908188103E-02 4.01022229280E-03
|
|
3.1340000E+02 1.27674567600E-01 -3.86631873688E-02 1.13544768153E-02
|
|
1.2770000E+02 2.69846105341E-01 -9.09713600488E-02 2.68213942764E-02
|
|
5.4480000E+01 3.83499141700E-01 -1.67609756766E-01 5.11276189893E-02
|
|
2.3850000E+01 2.62672545121E-01 -1.66681812341E-01 5.21184712552E-02
|
|
9.4280000E+00 4.30344857338E-02 1.32991374910E-01 -4.43989963463E-02
|
|
4.2900000E+00 -3.74516501487E-03 5.65662496042E-01 -2.52890903624E-01
|
|
1.9090000E+00 2.14742936843E-03 4.27082872729E-01 -3.30159016081E-01
|
|
6.2700000E-01 -8.24715918138E-04 3.76011044568E-02 2.71242902734E-01
|
|
2.8730000E-01 4.41146093399E-04 -6.94244924605E-03 6.64646545288E-01
|
|
1.1720000E-01 -1.23635504388E-04 1.82993600931E-03 2.84147020606E-01
|
|
S s
|
|
6.2700000E-01 1.00000000000E+00
|
|
S s
|
|
2.8730000E-01 1.00000000000E+00
|
|
S s
|
|
1.1720000E-01 1.00000000000E+00
|
|
S s
|
|
4.2800000E-02 1.00000000000E+00
|
|
S p
|
|
1.5460000E+03 5.08273586450E-04 -1.30287602048E-04
|
|
3.6640000E+02 3.94382360192E-03 -1.00091167513E-03
|
|
1.1840000E+02 2.02497076313E-02 -5.24152440791E-03
|
|
4.4530000E+01 7.48741849597E-02 -1.94330401747E-02
|
|
1.8380000E+01 1.97966554833E-01 -5.37483474662E-02
|
|
7.9650000E+00 3.51854408822E-01 -9.59333793352E-02
|
|
3.5410000E+00 3.77974967790E-01 -1.17951744139E-01
|
|
1.5910000E+00 1.70419745850E-01 1.06237558563E-02
|
|
6.2050000E-01 1.52758083671E-02 3.57500166554E-01
|
|
2.4200000E-01 2.65794156816E-04 5.20262722434E-01
|
|
9.0140000E-02 5.15524296130E-04 2.56517284180E-01
|
|
S p
|
|
6.2050000E-01 1.00000000000E+00
|
|
S p
|
|
2.4200000E-01 1.00000000000E+00
|
|
S p
|
|
9.0140000E-02 1.00000000000E+00
|
|
S p
|
|
3.1700000E-02 1.00000000000E+00
|
|
S d
|
|
1.2500000E+00 1.00000000000E+00
|
|
S d
|
|
5.0400000E-01 1.00000000000E+00
|
|
S d
|
|
2.0300000E-01 1.00000000000E+00
|
|
S d
|
|
7.4800000E-02 1.00000000000E+00
|
|
S f
|
|
8.6900000E-01 1.00000000000E+00
|
|
S f
|
|
3.3500000E-01 1.00000000000E+00
|
|
S f
|
|
1.4000000E-01 1.00000000000E+00
|
|
S g
|
|
6.8300000E-01 1.00000000000E+00
|
|
S g
|
|
2.9700000E-01 1.00000000000E+00
|
|
end
|
|
basis "Cl_aug-cc-pvqz_fi_sf_fw" SPHERICAL
|
|
Cl s
|
|
8.3490000E+05 6.58293505923E-05 -1.84769216783E-05 5.61185136781E-06
|
|
1.2500000E+05 2.60038517151E-04 -7.17592113176E-05 2.16956590786E-05
|
|
2.8430000E+04 1.10752638553E-03 -3.09504845363E-04 9.39801612401E-05
|
|
8.0330000E+03 4.38508163429E-03 -1.23236169147E-03 3.72412383990E-04
|
|
2.6080000E+03 1.53981619442E-02 -4.39925202459E-03 1.33620586878E-03
|
|
9.3390000E+02 4.74342001490E-02 -1.38180620403E-02 4.18429827588E-03
|
|
3.6000000E+02 1.25686765039E-01 -3.86288120842E-02 1.18205480207E-02
|
|
1.4700000E+02 2.66004198407E-01 -9.10106085189E-02 2.79531032883E-02
|
|
6.2880000E+01 3.81586297980E-01 -1.68273458555E-01 5.35467956716E-02
|
|
2.7600000E+01 2.67863284046E-01 -1.71794139857E-01 5.60423966055E-02
|
|
1.1080000E+01 4.62966918960E-02 1.20816980195E-01 -4.16786625872E-02
|
|
5.0750000E+00 -3.67062115825E-03 5.64703254559E-01 -2.66575677252E-01
|
|
2.2780000E+00 2.15261231974E-03 4.36246778071E-01 -3.45147658847E-01
|
|
7.7750000E-01 -8.35924681574E-04 4.11151213913E-02 2.76528641633E-01
|
|
3.5270000E-01 4.16870290482E-04 -6.29650402806E-03 6.73805960420E-01
|
|
1.4310000E-01 -1.18137323549E-04 1.80393196982E-03 2.80696918720E-01
|
|
Cl s
|
|
7.7750000E-01 1.00000000000E+00
|
|
Cl s
|
|
3.5270000E-01 1.00000000000E+00
|
|
Cl s
|
|
1.4310000E-01 1.00000000000E+00
|
|
Cl s
|
|
5.1900000E-02 1.00000000000E+00
|
|
Cl p
|
|
1.7030000E+03 5.54450874238E-04 -1.50024665022E-04
|
|
4.0360000E+02 4.26652148664E-03 -1.14809928246E-03
|
|
1.3030000E+02 2.18354674846E-02 -5.97212960649E-03
|
|
4.9050000E+01 8.02681459320E-02 -2.21524444846E-02
|
|
2.0260000E+01 2.09693948576E-01 -6.03422715325E-02
|
|
8.7870000E+00 3.64941603146E-01 -1.06868291332E-01
|
|
3.9190000E+00 3.70885321646E-01 -1.22012018329E-01
|
|
1.7650000E+00 1.45732120135E-01 3.90763275171E-02
|
|
7.2070000E-01 1.07863164671E-02 3.85255184081E-01
|
|
2.8390000E-01 1.16295491797E-03 5.06750002130E-01
|
|
1.0600000E-01 3.42732179338E-04 2.27363112918E-01
|
|
Cl p
|
|
7.2070000E-01 1.00000000000E+00
|
|
Cl p
|
|
2.8390000E-01 1.00000000000E+00
|
|
Cl p
|
|
1.0600000E-01 1.00000000000E+00
|
|
Cl p
|
|
3.7600000E-02 1.00000000000E+00
|
|
Cl d
|
|
1.5510000E+00 1.00000000000E+00
|
|
Cl d
|
|
6.2800000E-01 1.00000000000E+00
|
|
Cl d
|
|
2.5400000E-01 1.00000000000E+00
|
|
Cl d
|
|
9.5200000E-02 1.00000000000E+00
|
|
Cl f
|
|
1.0890000E+00 1.00000000000E+00
|
|
Cl f
|
|
4.2300000E-01 1.00000000000E+00
|
|
Cl f
|
|
2.1700000E-01 1.00000000000E+00
|
|
Cl g
|
|
8.2700000E-01 1.00000000000E+00
|
|
Cl g
|
|
3.7800000E-01 1.00000000000E+00
|
|
end
|
|
basis "Ar_aug-cc-pvqz_fi_sf_fw" SPHERICAL
|
|
Ar s
|
|
9.5060000E+05 7.18376773046E-05 -2.04842590103E-05 6.42633992275E-06
|
|
1.4230000E+05 2.73879277728E-04 -7.68312884659E-05 2.39920657001E-05
|
|
3.2360000E+04 1.12499551116E-03 -3.18775552827E-04 1.00014149083E-04
|
|
9.1450000E+03 4.36951570948E-03 -1.24500888816E-03 3.88618703932E-04
|
|
2.9700000E+03 1.52498865450E-02 -4.41539151420E-03 1.38565836636E-03
|
|
1.0640000E+03 4.67829642772E-02 -1.38192750266E-02 4.32277572836E-03
|
|
4.1080000E+02 1.23726249824E-01 -3.85196123026E-02 1.21809929552E-02
|
|
1.6800000E+02 2.62456672851E-01 -9.09460273215E-02 2.88645662170E-02
|
|
7.1990000E+01 3.79872432183E-01 -1.68763289021E-01 5.55453737527E-02
|
|
3.1670000E+01 2.72595083700E-01 -1.76333147337E-01 5.95224592231E-02
|
|
1.2890000E+01 4.95094774798E-02 1.09670271282E-01 -3.87646506303E-02
|
|
5.9290000E+00 -3.54871104635E-03 5.64072951724E-01 -2.78067648381E-01
|
|
2.6780000E+00 2.14308580516E-03 4.44259985809E-01 -3.57981475433E-01
|
|
9.4160000E-01 -8.46302498119E-04 4.42427113081E-02 2.80898964961E-01
|
|
4.2390000E-01 3.96595736779E-04 -5.65349779953E-03 6.80399283012E-01
|
|
1.7140000E-01 -1.14094039236E-04 1.77793587904E-03 2.78858355224E-01
|
|
Ar s
|
|
9.4160000E-01 1.00000000000E+00
|
|
Ar s
|
|
4.2390000E-01 1.00000000000E+00
|
|
Ar s
|
|
1.7140000E-01 1.00000000000E+00
|
|
Ar s
|
|
6.1000000E-02 1.00000000000E+00
|
|
Ar p
|
|
1.8900000E+03 5.89887733634E-04 -1.65240756083E-04
|
|
4.4780000E+02 4.48878691645E-03 -1.25524281696E-03
|
|
1.4460000E+02 2.29153359316E-02 -6.49416755035E-03
|
|
5.4460000E+01 8.40370667117E-02 -2.41618374993E-02
|
|
2.2510000E+01 2.18002910045E-01 -6.51751187323E-02
|
|
9.7740000E+00 3.74472099691E-01 -1.15373961500E-01
|
|
4.3680000E+00 3.65412098716E-01 -1.23045431398E-01
|
|
1.9590000E+00 1.28624806084E-01 6.57861767528E-02
|
|
8.2600000E-01 6.92297018722E-03 4.03607573907E-01
|
|
3.2970000E-01 8.24766608367E-04 4.90014228378E-01
|
|
1.2420000E-01 -1.49298364039E-04 2.08576994295E-01
|
|
Ar p
|
|
8.2600000E-01 1.00000000000E+00
|
|
Ar p
|
|
3.2970000E-01 1.00000000000E+00
|
|
Ar p
|
|
1.2420000E-01 1.00000000000E+00
|
|
Ar p
|
|
4.3500000E-02 1.00000000000E+00
|
|
Ar d
|
|
1.8730000E+00 1.00000000000E+00
|
|
Ar d
|
|
7.6300000E-01 1.00000000000E+00
|
|
Ar d
|
|
3.1100000E-01 1.00000000000E+00
|
|
Ar d
|
|
1.1600000E-02 1.00000000000E+00
|
|
Ar f
|
|
1.3250000E+00 1.00000000000E+00
|
|
Ar f
|
|
5.4300000E-01 1.00000000000E+00
|
|
Ar f
|
|
2.9400000E-01 1.00000000000E+00
|
|
Ar g
|
|
1.0070000E+00 1.00000000000E+00
|
|
Ar g
|
|
4.5900000E-01 1.00000000000E+00
|
|
end
|
|
basis "Ga_aug-cc-pvqz_fi_sf_fw" SPHERICAL
|
|
Ga s
|
|
1.1274496E+07 6.78336935224E-05 -2.17181540624E-05 8.32257877082E-06 -1.95561384322E-06
|
|
1.6880534E+06 2.02471681906E-04 -6.46193512000E-05 2.47274216264E-05 -5.78827275551E-06
|
|
3.8414083E+05 5.43933853597E-04 -1.73721480508E-04 6.67256432459E-05 -1.56932481034E-05
|
|
1.0880703E+05 1.43108530859E-03 -4.54347885562E-04 1.73973593505E-04 -4.06797508530E-05
|
|
3.5497691E+04 3.89674177013E-03 -1.24340397560E-03 4.77841368517E-04 -1.12399283880E-04
|
|
1.2815104E+04 1.06888530311E-02 -3.42535437407E-03 1.31243204578E-03 -3.07046902803E-04
|
|
4.9981087E+03 2.84032741076E-02 -9.27404032371E-03 3.57025977485E-03 -8.39861618603E-04
|
|
2.0728848E+03 7.00359111157E-02 -2.35477905232E-02 9.06803116556E-03 -2.12251960809E-03
|
|
9.0374582E+02 1.52996994170E-01 -5.50282306435E-02 2.14419703816E-02 -5.05643848342E-03
|
|
4.1044307E+02 2.73683026220E-01 -1.11808385391E-01 4.41292446453E-02 -1.03509214207E-02
|
|
1.9260636E+02 3.43441558079E-01 -1.81463232987E-01 7.45993877572E-02 -1.77662253210E-02
|
|
9.2049678E+01 2.28067922948E-01 -1.61973938776E-01 6.95672191018E-02 -1.63356650425E-02
|
|
4.2047811E+01 4.51593867176E-02 1.32764976959E-01 -6.57263433348E-02 1.53204508135E-02
|
|
2.1069217E+01 -2.24628895594E-03 5.45937173711E-01 -3.67450344263E-01 9.46824777929E-02
|
|
1.0447915E+01 1.66965988789E-03 4.28651269618E-01 -4.08422741036E-01 1.05577756715E-01
|
|
4.7776580E+00 -7.82984381846E-04 6.84975193298E-02 2.31795679568E-01 -6.85309912626E-02
|
|
2.2825660E+00 3.29661690011E-04 -5.14242900936E-04 7.14075565192E-01 -2.68701674272E-01
|
|
1.0353030E+00 -1.33086974048E-04 1.48045942372E-03 3.46209133056E-01 -2.42928978639E-01
|
|
2.5767400E-01 4.66705781296E-05 -2.56442645504E-04 1.25417175190E-02 3.80636841657E-01
|
|
1.1917900E-01 -3.28084567630E-05 1.77875413893E-04 -4.37356621647E-03 5.78540312948E-01
|
|
5.1294000E-02 9.78086174734E-06 -5.41718104640E-05 1.05621194107E-03 2.23243044390E-01
|
|
Ga s
|
|
2.5767400E-01 1.00000000000E+00
|
|
Ga s
|
|
1.1917900E-01 1.00000000000E+00
|
|
Ga s
|
|
5.1294000E-02 1.00000000000E+00
|
|
Ga s
|
|
1.8475000E-02 1.00000000000E+00
|
|
Ga p
|
|
2.2059771E+04 1.64863128087E-04 -6.25654981562E-05 1.02575443473E-05
|
|
5.2223129E+03 7.16166451610E-04 -2.72833822991E-04 4.42099936904E-05
|
|
1.6960601E+03 3.43022894521E-03 -1.31098354163E-03 2.15228599888E-04
|
|
6.4876573E+02 1.35739311185E-02 -5.23683543863E-03 8.50235067744E-04
|
|
2.7510267E+02 4.53089640402E-02 -1.77492651591E-02 2.92125725613E-03
|
|
1.2534634E+02 1.22195276009E-01 -4.94679377291E-02 8.06343219816E-03
|
|
6.0054334E+01 2.51289114401E-01 -1.06030243718E-01 1.76348084489E-02
|
|
2.9723768E+01 3.59309554298E-01 -1.61109818873E-01 2.63599073163E-02
|
|
1.5039781E+01 2.90896552210E-01 -1.10303679021E-01 1.86591443425E-02
|
|
7.5722730E+00 9.60507255922E-02 1.51703772177E-01 -3.24304721114E-02
|
|
3.7386760E+00 8.48886236799E-03 4.29546858705E-01 -8.03268856060E-02
|
|
1.7967880E+00 1.35339654639E-03 4.20080698175E-01 -9.96501499265E-02
|
|
8.2991000E-01 7.98197227145E-05 1.55780069981E-01 -6.98333123028E-03
|
|
2.7287400E-01 6.61486379850E-05 9.26462191976E-03 2.85751786053E-01
|
|
1.0154000E-01 -2.80955310674E-05 -8.24422710251E-04 5.41684852359E-01
|
|
3.7658000E-02 8.21814309697E-06 3.40340242113E-04 3.16272464460E-01
|
|
Ga p
|
|
2.7287400E-01 1.00000000000E+00
|
|
Ga p
|
|
1.0154000E-01 1.00000000000E+00
|
|
Ga p
|
|
3.7658000E-02 1.00000000000E+00
|
|
Ga p
|
|
1.1406000E-02 1.00000000000E+00
|
|
Ga d
|
|
7.6643696E+02 1.96581335952E-04
|
|
2.3100425E+02 1.72752515056E-03
|
|
8.9781238E+01 9.42446043590E-03
|
|
3.9546681E+01 3.49005071532E-02
|
|
1.8607583E+01 9.59243969329E-02
|
|
9.1512870E+00 1.94504494836E-01
|
|
4.5650050E+00 2.82229816664E-01
|
|
2.2530660E+00 3.07822113926E-01
|
|
1.0867230E+00 2.52681256598E-01
|
|
5.0330400E-01 1.36652451234E-01
|
|
2.1228300E-01 3.09328435513E-02
|
|
8.2800000E-02 5.28476937719E-04
|
|
Ga d
|
|
5.0330400E-01 1.00000000000E+00
|
|
Ga d
|
|
2.1228300E-01 1.00000000000E+00
|
|
Ga d
|
|
8.2800000E-02 1.00000000000E+00
|
|
Ga d
|
|
2.7900000E-02 1.00000000000E+00
|
|
Ga f
|
|
4.7100000E-01 1.00000000000E+00
|
|
Ga f
|
|
1.8100000E-01 1.00000000000E+00
|
|
Ga f
|
|
6.5500000E-02 1.00000000000E+00
|
|
Ga g
|
|
4.0320000E-01 1.00000000000E+00
|
|
Ga g
|
|
1.6800000E-02 1.00000000000E+00
|
|
end
|
|
basis "Ge_aug-cc-pvqz_fi_sf_fw" SPHERICAL
|
|
Ge s
|
|
1.2360507E+07 7.06015200515E-05 -2.27185306894E-05 8.79466235656E-06 -2.27639847037E-06
|
|
1.8506978E+06 2.10729601472E-04 -6.76507931035E-05 2.61667038753E-05 -6.74953213520E-06
|
|
4.2113142E+05 5.60535036255E-04 -1.80042361697E-04 6.98435862739E-05 -1.80937040464E-05
|
|
1.1927826E+05 1.45342809568E-03 -4.64460063284E-04 1.79796353083E-04 -4.63271200189E-05
|
|
3.8912277E+04 3.89373207268E-03 -1.24939995532E-03 4.85011509020E-04 -1.25671641930E-04
|
|
1.4048682E+04 1.05440071505E-02 -3.39841641370E-03 1.31636528968E-03 -3.39316960419E-04
|
|
5.4806992E+03 2.77999160371E-02 -9.12007399004E-03 3.54670975775E-03 -9.19139444764E-04
|
|
2.2742055E+03 6.82882255599E-02 -2.30660464509E-02 8.97890409864E-03 -2.31553279461E-03
|
|
9.9224129E+02 1.49219727178E-01 -5.37900094235E-02 2.11673595036E-02 -5.49942326049E-03
|
|
4.5099966E+02 2.68538291268E-01 -1.09667361693E-01 4.37407552372E-02 -1.13049614927E-02
|
|
2.1182024E+02 3.42630820027E-01 -1.79440330136E-01 7.43958675518E-02 -1.95217609387E-02
|
|
1.0141102E+02 2.35323276806E-01 -1.67223418858E-01 7.26192155970E-02 -1.88081638824E-02
|
|
4.6914090E+01 5.01491231506E-02 1.10586179613E-01 -5.53394865909E-02 1.41169473851E-02
|
|
2.3508950E+01 -1.82156708471E-03 5.33374765560E-01 -3.56233472441E-01 1.01232901445E-01
|
|
1.1681311E+01 1.67366757648E-03 4.48871172952E-01 -4.29450593464E-01 1.22959643254E-01
|
|
5.4345260E+00 -7.99106605553E-04 8.00653560229E-02 1.84531636931E-01 -5.97308537356E-02
|
|
2.6088080E+00 3.39136973637E-04 -2.05634347138E-05 7.19388627392E-01 -2.99569671905E-01
|
|
1.1984420E+00 -1.44723153882E-04 1.58854161820E-03 3.78677386749E-01 -2.87485423330E-01
|
|
3.2980800E-01 5.40051623551E-05 -3.04987929968E-04 1.61470356707E-02 3.84439963765E-01
|
|
1.5543300E-01 -3.60249758929E-05 1.92723339804E-04 -4.82416852152E-03 5.97801247825E-01
|
|
6.6913000E-02 1.02843738083E-05 -5.75922189860E-05 1.13362411831E-03 2.25805400964E-01
|
|
Ge s
|
|
3.2980800E-01 1.00000000000E+00
|
|
Ge s
|
|
1.5543300E-01 1.00000000000E+00
|
|
Ge s
|
|
6.6913000E-02 1.00000000000E+00
|
|
Ge s
|
|
2.6390000E-02 1.00000000000E+00
|
|
Ge p
|
|
2.4017466E+04 1.69978835064E-04 -6.54867195448E-05 1.28622876575E-05
|
|
5.6857175E+03 7.15178885545E-04 -2.76620368416E-04 5.37989413329E-05
|
|
1.8464859E+03 3.38528759945E-03 -1.31356230354E-03 2.58362956826E-04
|
|
7.0624981E+02 1.33252796834E-02 -5.21978563502E-03 1.01716901664E-03
|
|
2.9945610E+02 4.44849638848E-02 -1.76916461778E-02 3.48897761978E-03
|
|
1.3643904E+02 1.20324657399E-01 -4.94526265564E-02 9.68029935780E-03
|
|
6.5390155E+01 2.48809012612E-01 -1.06610107585E-01 2.12492864532E-02
|
|
3.2393735E+01 3.58301291402E-01 -1.63170691574E-01 3.21321797576E-02
|
|
1.6415616E+01 2.93369650762E-01 -1.13724679403E-01 2.29006001354E-02
|
|
8.2877870E+00 9.90799741245E-02 1.48338920088E-01 -3.84252339527E-02
|
|
4.1126340E+00 9.08462765877E-03 4.29883339912E-01 -9.83204684967E-02
|
|
1.9988540E+00 1.38785416747E-03 4.21238302413E-01 -1.22502622138E-01
|
|
9.4429100E-01 4.00317516402E-05 1.53934039510E-01 -4.58604213158E-03
|
|
3.4121100E-01 7.28385254147E-05 9.67670726217E-03 3.25141990806E-01
|
|
1.3435000E-01 -3.39128162904E-05 -4.40901633141E-04 5.25721070024E-01
|
|
5.1735000E-02 8.61430840498E-06 3.16005389348E-04 2.90618771454E-01
|
|
Ge p
|
|
3.4121100E-01 1.00000000000E+00
|
|
Ge p
|
|
1.3435000E-01 1.00000000000E+00
|
|
Ge p
|
|
5.1735000E-02 1.00000000000E+00
|
|
Ge p
|
|
1.8550000E-02 1.00000000000E+00
|
|
Ge d
|
|
8.6467411E+02 1.88047075094E-04
|
|
2.6103763E+02 1.64122280494E-03
|
|
1.0177030E+02 8.95397966388E-03
|
|
4.5116641E+01 3.32547747941E-02
|
|
2.1430686E+01 9.16303208858E-02
|
|
1.0659861E+01 1.88240644691E-01
|
|
5.3922870E+00 2.79239393381E-01
|
|
2.7044970E+00 3.11254373657E-01
|
|
1.3285440E+00 2.56149914333E-01
|
|
6.2645200E-01 1.32264973855E-01
|
|
2.6601300E-01 2.67573009281E-02
|
|
1.0630000E-01 4.37389038522E-04
|
|
Ge d
|
|
6.2645200E-01 1.00000000000E+00
|
|
Ge d
|
|
2.6601300E-01 1.00000000000E+00
|
|
Ge d
|
|
1.0630000E-01 1.00000000000E+00
|
|
Ge d
|
|
3.9700000E-02 1.00000000000E+00
|
|
Ge f
|
|
5.4920000E-01 1.00000000000E+00
|
|
Ge f
|
|
2.1900000E-01 1.00000000000E+00
|
|
Ge f
|
|
8.8400000E-02 1.00000000000E+00
|
|
Ge g
|
|
4.6810000E-01 1.00000000000E+00
|
|
Ge g
|
|
2.1430000E-01 1.00000000000E+00
|
|
end
|
|
basis "As_aug-cc-pvqz_fi_sf_fw" SPHERICAL
|
|
As s
|
|
1.3600341E+07 7.31565161717E-05 -2.36554127166E-05 9.25139431165E-06 -2.57260928955E-06
|
|
2.0365073E+06 2.18174825795E-04 -7.04366924843E-05 2.75386690909E-05 -7.63371911687E-06
|
|
4.6343278E+05 5.74742106119E-04 -1.85615319484E-04 7.27301866946E-05 -2.02410528070E-05
|
|
1.3125994E+05 1.46904087809E-03 -4.72424329530E-04 1.84889398537E-04 -5.11969013224E-05
|
|
4.2819192E+04 3.87195155626E-03 -1.24916406453E-03 4.89862402114E-04 -1.36363393294E-04
|
|
1.5457019E+04 1.03512323814E-02 -3.35493467070E-03 1.31380930718E-03 -3.63902760004E-04
|
|
6.0284583E+03 2.70956654997E-02 -8.92906282987E-03 3.50790886580E-03 -9.76734869463E-04
|
|
2.5005599E+03 6.63909765155E-02 -2.25213560472E-02 8.86226260904E-03 -2.45582070491E-03
|
|
1.0906149E+03 1.45315538456E-01 -5.24789642792E-02 2.08565313113E-02 -5.82195391434E-03
|
|
4.9562154E+02 2.63336908554E-01 -1.07451684972E-01 4.33076523068E-02 -1.20284553117E-02
|
|
2.3281669E+02 3.41672764988E-01 -1.77285978008E-01 7.41278342361E-02 -2.09000104704E-02
|
|
1.1163118E+02 2.42601832253E-01 -1.72076942107E-01 7.55320016166E-02 -2.10424014689E-02
|
|
5.2269950E+01 5.56520443956E-02 8.92596455289E-02 -4.52745521889E-02 1.22963934464E-02
|
|
2.6149878E+01 -1.22144549468E-03 5.19612472312E-01 -3.44740530811E-01 1.05334323412E-01
|
|
1.3018757E+01 1.63880388403E-03 4.67435997103E-01 -4.48245940130E-01 1.38524359405E-01
|
|
6.1554320E+00 -7.94237946114E-04 9.26322241781E-02 1.39848346331E-01 -4.81270403062E-02
|
|
2.9591270E+00 3.35950228365E-04 7.74913669420E-04 7.23001994112E-01 -3.24875571736E-01
|
|
1.3738740E+00 -1.51344410949E-04 1.64123373627E-03 4.08123932292E-01 -3.27591725209E-01
|
|
4.0885000E-01 5.89245704003E-05 -3.38474441590E-04 1.99981079917E-02 3.80687713858E-01
|
|
1.9451100E-01 -3.73429672044E-05 1.93548993345E-04 -5.09596309161E-03 6.18409299616E-01
|
|
8.3641000E-02 1.03301018846E-05 -5.81280852940E-05 1.19808271590E-03 2.31490699800E-01
|
|
As s
|
|
4.0885000E-01 1.00000000000E+00
|
|
As s
|
|
1.9451100E-01 1.00000000000E+00
|
|
As s
|
|
8.3641000E-02 1.00000000000E+00
|
|
As s
|
|
3.2499000E-02 1.00000000000E+00
|
|
As p
|
|
2.5570418E+04 1.79227065697E-04 -7.00797120361E-05 1.55178228195E-05
|
|
6.0529237E+03 7.36305762547E-04 -2.89135955487E-04 6.35546894340E-05
|
|
1.9657002E+03 3.44960214266E-03 -1.35871133980E-03 3.01263463055E-04
|
|
7.5177229E+02 1.35035408118E-02 -5.37153128933E-03 1.18301836042E-03
|
|
3.1868140E+02 4.50070335464E-02 -1.81768235987E-02 4.04176219118E-03
|
|
1.4514749E+02 1.21612290289E-01 -5.07908184557E-02 1.12436518069E-02
|
|
6.9541162E+01 2.51068423420E-01 -1.09362930568E-01 2.45802856953E-02
|
|
3.4451376E+01 3.59561501289E-01 -1.66601090940E-01 3.71986247176E-02
|
|
1.7460610E+01 2.90803713156E-01 -1.11985169566E-01 2.51039684889E-02
|
|
8.8086090E+00 9.63714553098E-02 1.58298427953E-01 -4.61060738093E-02
|
|
4.3786460E+00 8.45993868758E-03 4.39414070198E-01 -1.16204244322E-01
|
|
2.1444050E+00 1.39603759368E-03 4.14585775150E-01 -1.39532824764E-01
|
|
1.0293500E+00 -3.70976576747E-05 1.39601676059E-01 8.47292443427E-03
|
|
4.0463600E-01 8.71615691360E-05 8.57562385323E-03 3.56213411595E-01
|
|
1.6562200E-01 -4.35301746006E-05 1.80202171877E-04 5.09726223297E-01
|
|
6.5610000E-02 9.66044585585E-06 2.50480937192E-04 2.70600776923E-01
|
|
As p
|
|
4.0463600E-01 1.00000000000E+00
|
|
As p
|
|
1.6562200E-01 1.00000000000E+00
|
|
As p
|
|
6.5610000E-02 1.00000000000E+00
|
|
As p
|
|
2.3698000E-02 1.00000000000E+00
|
|
As d
|
|
9.9697960E+02 1.70210679201E-04
|
|
3.0098518E+02 1.48248839136E-03
|
|
1.1723473E+02 8.19908387867E-03
|
|
5.1956904E+01 3.11373488496E-02
|
|
2.4689440E+01 8.76255444496E-02
|
|
1.2295171E+01 1.84358402035E-01
|
|
6.2446520E+00 2.79495853475E-01
|
|
3.1554600E+00 3.15770463351E-01
|
|
1.5680490E+00 2.57888011180E-01
|
|
7.4864700E-01 1.26819060225E-01
|
|
3.1912500E-01 2.33126797155E-02
|
|
1.3000000E-01 3.78658489308E-04
|
|
As d
|
|
7.4864700E-01 1.00000000000E+00
|
|
As d
|
|
3.1912500E-01 1.00000000000E+00
|
|
As d
|
|
1.3000000E-01 1.00000000000E+00
|
|
As d
|
|
5.3100000E-02 1.00000000000E+00
|
|
As f
|
|
6.4400000E-01 1.00000000000E+00
|
|
As f
|
|
2.6400000E-01 1.00000000000E+00
|
|
As f
|
|
1.1320000E-01 1.00000000000E+00
|
|
As g
|
|
5.4650000E-01 1.00000000000E+00
|
|
As g
|
|
2.3900000E-01 1.00000000000E+00
|
|
end
|
|
basis "Se_aug-cc-pvqz_fi_sf_fw" SPHERICAL
|
|
Se s
|
|
1.5011000E+07 7.52640066227E-05 -2.44517574050E-05 9.65950761003E-06 -2.84149138335E-06
|
|
2.2475000E+06 2.24892693534E-04 -7.30003408483E-05 2.88429618682E-05 -8.45884246440E-06
|
|
5.1145000E+05 5.86809153120E-04 -1.90509923261E-04 7.53873318344E-05 -2.21944590405E-05
|
|
1.4487000E+05 1.47940629859E-03 -4.78694140555E-04 1.89359159812E-04 -5.54740088250E-05
|
|
4.7261000E+04 3.83539536625E-03 -1.24393498448E-03 4.92696352787E-04 -1.45097182078E-04
|
|
1.7062000E+04 1.01143287158E-02 -3.29609004467E-03 1.30468345867E-03 -3.82275859796E-04
|
|
6.6545000E+03 2.62620485161E-02 -8.69144455826E-03 3.44883513812E-03 -1.01598442658E-03
|
|
2.7598000E+03 6.41770310335E-02 -2.18563437180E-02 8.69204164892E-03 -2.54797948514E-03
|
|
1.2032000E+03 1.40806149928E-01 -5.09124025969E-02 2.04302472481E-02 -6.03371179266E-03
|
|
5.4653000E+02 2.57364086051E-01 -1.04810824325E-01 4.26703762598E-02 -1.25371220782E-02
|
|
2.5663000E+02 3.40519959674E-01 -1.74750914913E-01 7.36605185214E-02 -2.19744150956E-02
|
|
1.2314000E+02 2.50825774866E-01 -1.77044117492E-01 7.84806403823E-02 -2.31410104915E-02
|
|
5.8263000E+01 6.21588269011E-02 6.79045516982E-02 -3.50502161365E-02 9.89405336014E-03
|
|
2.9023000E+01 -4.42435120855E-04 5.05024672099E-01 -3.33013065360E-01 1.07747281376E-01
|
|
1.4465000E+01 1.57887558747E-03 4.84753053861E-01 -4.65065381302E-01 1.52484289376E-01
|
|
6.9348000E+00 -7.76816008842E-04 1.05990808382E-01 9.82600905802E-02 -3.48368167269E-02
|
|
3.3299000E+00 3.25710700414E-04 1.83492646059E-03 7.25073543516E-01 -3.46696469303E-01
|
|
1.5600000E+00 -1.54535794776E-04 1.63820879161E-03 4.34236540615E-01 -3.63179311445E-01
|
|
4.9291000E-01 6.18484199985E-05 -3.55048593745E-04 2.38649058360E-02 3.76901273969E-01
|
|
2.3525000E-01 -3.72086156578E-05 1.81050750334E-04 -5.19095513689E-03 6.40598191096E-01
|
|
1.0037000E-01 1.00163373574E-05 -5.57993443424E-05 1.24264408112E-03 2.32823850473E-01
|
|
Se s
|
|
4.9291000E-01 1.00000000000E+00
|
|
Se s
|
|
2.3525000E-01 1.00000000000E+00
|
|
Se s
|
|
1.0037000E-01 1.00000000000E+00
|
|
Se s
|
|
3.8152000E-02 1.00000000000E+00
|
|
Se p
|
|
2.5217000E+04 2.05051120611E-04 -8.13221060923E-05 1.96307908303E-05
|
|
5.9699000E+03 8.44874631762E-04 -3.36821789548E-04 8.11460659687E-05
|
|
1.9389000E+03 3.94427861165E-03 -1.57662541668E-03 3.80968905772E-04
|
|
7.4166000E+02 1.53389505577E-02 -6.20011273595E-03 1.49649279936E-03
|
|
3.1450000E+02 5.05942810891E-02 -2.07824278120E-02 5.03823433945E-03
|
|
1.4331000E+02 1.34165395660E-01 -5.71416538434E-02 1.38786614549E-02
|
|
6.8650000E+01 2.68879712594E-01 -1.19599724066E-01 2.93040943081E-02
|
|
3.3995000E+01 3.65652746964E-01 -1.73191331630E-01 4.26284221014E-02
|
|
1.7185000E+01 2.69512049508E-01 -8.94875950930E-02 2.05572165781E-02
|
|
8.5740000E+00 7.65982198317E-02 2.13231082594E-01 -6.54892118220E-02
|
|
4.2206000E+00 4.92518166712E-03 4.74474989608E-01 -1.44031448304E-01
|
|
2.0521000E+00 1.28352229449E-03 3.76712893739E-01 -1.41544781270E-01
|
|
9.6156000E-01 -1.91003028605E-04 8.89629183135E-02 6.93434920766E-02
|
|
4.2151000E-01 1.19818450884E-04 2.58865008331E-03 4.09262401571E-01
|
|
1.7626000E-01 -5.94235600272E-05 1.30747350991E-03 4.90147927372E-01
|
|
7.0663000E-02 1.26753140247E-05 2.82773705467E-06 2.01801231823E-01
|
|
Se p
|
|
4.2151000E-01 1.00000000000E+00
|
|
Se p
|
|
1.7626000E-01 1.00000000000E+00
|
|
Se p
|
|
7.0663000E-02 1.00000000000E+00
|
|
Se p
|
|
2.6569000E-02 1.00000000000E+00
|
|
Se d
|
|
1.1434000E+03 1.54452015853E-04
|
|
3.4533000E+02 1.33867556172E-03
|
|
1.3446000E+02 7.48437456755E-03
|
|
5.9567000E+01 2.90521036776E-02
|
|
2.8283000E+01 8.37609831179E-02
|
|
1.4061000E+01 1.81175358070E-01
|
|
7.1390000E+00 2.81241487288E-01
|
|
3.6148000E+00 3.21422723613E-01
|
|
1.8072000E+00 2.58908979689E-01
|
|
8.6944000E-01 1.20836082168E-01
|
|
3.7036000E-01 2.02816262101E-02
|
|
1.5300000E-01 3.06263103164E-04
|
|
Se d
|
|
8.6944000E-01 1.00000000000E+00
|
|
Se d
|
|
3.7036000E-01 1.00000000000E+00
|
|
Se d
|
|
1.5300000E-01 1.00000000000E+00
|
|
Se d
|
|
6.1900000E-02 1.00000000000E+00
|
|
Se f
|
|
7.0970000E-01 1.00000000000E+00
|
|
Se f
|
|
2.8400000E-01 1.00000000000E+00
|
|
Se f
|
|
1.2400000E-01 1.00000000000E+00
|
|
Se g
|
|
5.7300000E-01 1.00000000000E+00
|
|
Se g
|
|
2.6300000E-01 1.00000000000E+00
|
|
end
|
|
basis "Br_aug-cc-pvqz_fi_sf_fw" SPHERICAL
|
|
Br s
|
|
1.6475000E+07 7.77557070506E-05 -2.53767167425E-05 1.01230917667E-05 -3.11660505826E-06
|
|
2.4666000E+06 2.32294767451E-04 -7.58008060253E-05 3.02561247951E-05 -9.28871151360E-06
|
|
5.6131000E+05 6.00951250491E-04 -1.96082764674E-04 7.83364573205E-05 -2.41365930354E-05
|
|
1.5899000E+05 1.49600166513E-03 -4.86976282336E-04 1.94640380909E-04 -5.96915376999E-05
|
|
5.1869000E+04 3.81893890063E-03 -1.24500397662E-03 4.97888287445E-04 -1.53463058428E-04
|
|
1.8726000E+04 9.93707981917E-03 -3.25608957556E-03 1.30234137098E-03 -3.99407490745E-04
|
|
7.3036000E+03 2.55853913525E-02 -8.50374634829E-03 3.40710375756E-03 -1.05058691203E-03
|
|
3.0291000E+03 6.22801159694E-02 -2.12974152785E-02 8.55741301579E-03 -2.62566863863E-03
|
|
1.3208000E+03 1.36758357420E-01 -4.95246774948E-02 2.00603542155E-02 -6.20120104913E-03
|
|
6.0003000E+02 2.51622731222E-01 -1.02344918202E-01 4.20773135651E-02 -1.29401327988E-02
|
|
2.8190000E+02 3.38484532761E-01 -1.71965207364E-01 7.30590816148E-02 -2.28144463312E-02
|
|
1.3554000E+02 2.57994838492E-01 -1.80957552599E-01 8.09718310602E-02 -2.50029941828E-02
|
|
6.4870000E+01 6.91133122839E-02 4.76464160088E-02 -2.52890958937E-02 7.25847421704E-03
|
|
3.2129000E+01 6.60294135811E-04 4.88750819592E-01 -3.20440701923E-01 1.08575855452E-01
|
|
1.6037000E+01 1.42482356377E-03 5.00495542195E-01 -4.79610897637E-01 1.65021126601E-01
|
|
7.7849000E+00 -7.09311634138E-04 1.20545454444E-01 5.79776167263E-02 -2.03197466546E-02
|
|
3.7247000E+00 2.89026745853E-04 3.17508696944E-03 7.25604671527E-01 -3.64811301216E-01
|
|
1.7583000E+00 -1.46114353491E-04 1.59061931912E-03 4.58357080108E-01 -3.96338967090E-01
|
|
5.8331000E-01 5.97361620522E-05 -3.61314742359E-04 2.78489015717E-02 3.72390811402E-01
|
|
2.7856000E-01 -3.42289822187E-05 1.62272555276E-04 -5.18218817976E-03 6.60009810650E-01
|
|
1.1829000E-01 9.06773560853E-06 -5.29984901783E-05 1.28862051478E-03 2.35461569231E-01
|
|
Br s
|
|
5.8331000E-01 1.00000000000E+00
|
|
Br s
|
|
2.7856000E-01 1.00000000000E+00
|
|
Br s
|
|
1.1829000E-01 1.00000000000E+00
|
|
Br s
|
|
4.4270000E-02 1.00000000000E+00
|
|
Br p
|
|
2.6607000E+04 2.16965278974E-04 -8.72408095029E-05 2.25330279259E-05
|
|
6.2982000E+03 8.76024678882E-04 -3.54118103162E-04 9.15062394523E-05
|
|
2.0452000E+03 4.05204905253E-03 -1.64258684094E-03 4.24613349519E-04
|
|
7.8216000E+02 1.56712220996E-02 -6.42471648152E-03 1.66330502335E-03
|
|
3.3163000E+02 5.15461251825E-02 -2.14847736505E-02 5.57317375535E-03
|
|
1.5111000E+02 1.36265727529E-01 -5.89129006781E-02 1.53578161673E-02
|
|
7.2392000E+01 2.71911033260E-01 -1.22891347813E-01 3.22188803395E-02
|
|
3.5862000E+01 3.66409972693E-01 -1.76219629977E-01 4.66855030265E-02
|
|
1.8134000E+01 2.65486320440E-01 -8.53841476951E-02 2.02804002454E-02
|
|
9.0430000E+00 7.35501690617E-02 2.26590000303E-01 -7.42396070983E-02
|
|
4.4500000E+00 4.46819100302E-03 4.85993803664E-01 -1.63079745558E-01
|
|
2.1661000E+00 1.20749932827E-03 3.65008057582E-01 -1.45419503127E-01
|
|
9.9628000E-01 -2.21797206768E-04 7.48040496068E-02 1.11822386579E-01
|
|
4.5443000E-01 1.25188190425E-04 7.49832069186E-04 4.35709679381E-01
|
|
1.9404000E-01 -6.55437428106E-05 1.71751937906E-03 4.64979547301E-01
|
|
7.8997000E-02 1.28388494351E-05 -4.78865120814E-05 1.68398221051E-01
|
|
Br p
|
|
4.5443000E-01 1.00000000000E+00
|
|
Br p
|
|
1.9404000E-01 1.00000000000E+00
|
|
Br p
|
|
7.8997000E-02 1.00000000000E+00
|
|
Br p
|
|
3.0513000E-02 1.00000000000E+00
|
|
Br d
|
|
1.2896000E+03 1.43967967220E-04
|
|
3.8975000E+02 1.23966428836E-03
|
|
1.5176000E+02 6.97753672101E-03
|
|
6.7223000E+01 2.75411655965E-02
|
|
3.1913000E+01 8.08762091965E-02
|
|
1.5857000E+01 1.78670192172E-01
|
|
8.0545000E+00 2.82631349880E-01
|
|
4.0887000E+00 3.25993254826E-01
|
|
2.0556000E+00 2.59228978086E-01
|
|
9.9509000E-01 1.15620677735E-01
|
|
4.2313000E-01 1.80046340711E-02
|
|
1.7790000E-01 2.55052570098E-04
|
|
Br d
|
|
9.9509000E-01 1.00000000000E+00
|
|
Br d
|
|
4.2313000E-01 1.00000000000E+00
|
|
Br d
|
|
1.7790000E-01 1.00000000000E+00
|
|
Br d
|
|
8.2900000E-02 1.00000000000E+00
|
|
Br f
|
|
8.2570000E-01 1.00000000000E+00
|
|
Br f
|
|
3.4070000E-01 1.00000000000E+00
|
|
Br f
|
|
1.7480000E-01 1.00000000000E+00
|
|
Br g
|
|
6.4910000E-01 1.00000000000E+00
|
|
Br g
|
|
3.1100000E-01 1.00000000000E+00
|
|
end
|
|
basis "Kr_aug-cc-pvqz_fi_sf_fw" SPHERICAL
|
|
Kr s
|
|
1.8226108E+07 7.93682438078E-05 -2.60180880025E-05 1.04765947420E-05 -3.34994061230E-06
|
|
2.7288025E+06 2.38052211089E-04 -7.80782408915E-05 3.14711328156E-05 -1.00367913252E-05
|
|
6.2099771E+05 6.10424320310E-04 -2.00137555819E-04 8.06917217774E-05 -2.58201885300E-05
|
|
1.7589958E+05 1.50085252502E-03 -4.91444457194E-04 1.98389404493E-04 -6.32064642033E-05
|
|
5.7387497E+04 3.77066057674E-03 -1.23540520344E-03 4.98617797633E-04 -1.59615590296E-04
|
|
2.0717181E+04 9.67642334878E-03 -3.18779125081E-03 1.28786548310E-03 -4.10267743060E-04
|
|
8.0788899E+03 2.46944956889E-02 -8.24022272247E-03 3.33212896276E-03 -1.06720614810E-03
|
|
3.3495170E+03 5.99252507171E-02 -2.05684937270E-02 8.34646492225E-03 -2.66018321288E-03
|
|
1.4597812E+03 1.31869222619E-01 -4.77855329586E-02 1.95279247772E-02 -6.26969758960E-03
|
|
6.6289391E+02 2.44741781042E-01 -9.92850793946E-02 4.11963752846E-02 -1.31596834651E-02
|
|
3.1139215E+02 3.35966836810E-01 -1.68531977265E-01 7.21092622567E-02 -2.33860522217E-02
|
|
1.4993751E+02 2.66357425707E-01 -1.84987575748E-01 8.34625922107E-02 -2.67866549884E-02
|
|
7.2498249E+01 7.78447389618E-02 2.61969733649E-02 -1.48240026510E-02 4.11153582723E-03
|
|
3.5569354E+01 2.12808802192E-03 4.70567073402E-01 -3.06490864979E-01 1.07846623042E-01
|
|
1.7766633E+01 1.21036057874E-03 5.15827830159E-01 -4.92647716739E-01 1.76470935360E-01
|
|
8.7123830E+00 -6.14093008126E-04 1.36649606670E-01 1.81030312258E-02 -4.70729215847E-03
|
|
4.1449710E+00 2.39778832103E-04 4.77692515122E-03 7.24454745779E-01 -3.79557934681E-01
|
|
1.9696490E+00 -1.31466928624E-04 1.50900051404E-03 4.81088375907E-01 -4.27653870717E-01
|
|
6.7995200E-01 5.48356183715E-05 -3.60831585659E-04 3.20152585445E-02 3.67663829968E-01
|
|
3.2450200E-01 -2.99856469969E-05 1.40200284550E-04 -5.13932696322E-03 6.76945078457E-01
|
|
1.3744100E-01 7.89648366388E-06 -5.02980046552E-05 1.34707554716E-03 2.38817230585E-01
|
|
Kr s
|
|
6.7995200E-01 1.00000000000E+00
|
|
Kr s
|
|
3.2450200E-01 1.00000000000E+00
|
|
Kr s
|
|
1.3744100E-01 1.00000000000E+00
|
|
Kr s
|
|
5.0388000E-02 1.00000000000E+00
|
|
Kr p
|
|
2.8600831E+04 2.24372731482E-04 -9.14471165812E-05 2.47985552465E-05
|
|
6.7709912E+03 8.81724287466E-04 -3.61236798226E-04 9.81062559486E-05
|
|
2.1990489E+03 4.03003248506E-03 -1.65612270748E-03 4.49454273247E-04
|
|
8.4117957E+02 1.54861348381E-02 -6.43509308390E-03 1.75108749445E-03
|
|
3.5676633E+02 5.08604754986E-02 -2.14902843394E-02 5.85335334203E-03
|
|
1.6263620E+02 1.34619302217E-01 -5.89852549883E-02 1.61690378263E-02
|
|
7.7966035E+01 2.69728049822E-01 -1.23614540263E-01 3.40377157552E-02
|
|
3.8661489E+01 3.65841685158E-01 -1.78341128841E-01 4.97684720549E-02
|
|
1.9576791E+01 2.68007986431E-01 -8.89553706635E-02 2.20596091753E-02
|
|
9.7917610E+00 7.57816220769E-02 2.24808050848E-01 -7.78438107974E-02
|
|
4.8353830E+00 4.74658740429E-03 4.90460935883E-01 -1.76550478231E-01
|
|
2.3681250E+00 1.17539136462E-03 3.64876878649E-01 -1.52004895665E-01
|
|
1.0899960E+00 -2.29664734960E-04 7.20466870341E-02 1.36217288457E-01
|
|
5.0458800E-01 1.34542670205E-04 -1.17462439335E-04 4.49541541501E-01
|
|
2.1845500E-01 -5.85356419640E-05 1.24294051891E-03 4.48119640048E-01
|
|
8.9959000E-02 1.60075977930E-05 -2.51380988033E-04 1.53300519469E-01
|
|
Kr p
|
|
5.0458800E-01 1.00000000000E+00
|
|
Kr p
|
|
2.1845500E-01 1.00000000000E+00
|
|
Kr p
|
|
8.9959000E-02 1.00000000000E+00
|
|
Kr p
|
|
3.4457000E-02 1.00000000000E+00
|
|
Kr d
|
|
1.4377792E+03 1.36672118614E-04
|
|
4.3426846E+02 1.17129846145E-03
|
|
1.6892699E+02 6.63685778426E-03
|
|
7.4777535E+01 2.65280348322E-02
|
|
3.5516024E+01 7.88521784759E-02
|
|
1.7671051E+01 1.76413613710E-01
|
|
9.0046110E+00 2.82589663555E-01
|
|
4.5947730E+00 3.28725951321E-01
|
|
2.3264860E+00 2.59607727788E-01
|
|
1.1332470E+00 1.12310815358E-01
|
|
4.8130700E-01 1.65926837064E-02
|
|
2.0530000E-01 2.30464497463E-04
|
|
Kr d
|
|
1.1332470E+00 1.00000000000E+00
|
|
Kr d
|
|
4.8130700E-01 1.00000000000E+00
|
|
Kr d
|
|
2.0530000E-01 1.00000000000E+00
|
|
Kr d
|
|
1.0390000E-01 1.00000000000E+00
|
|
Kr f
|
|
9.5570000E-01 1.00000000000E+00
|
|
Kr f
|
|
4.1300000E-01 1.00000000000E+00
|
|
Kr f
|
|
2.2560000E-01 1.00000000000E+00
|
|
Kr g
|
|
7.3950000E-01 1.00000000000E+00
|
|
Kr g
|
|
3.5900000E-01 1.00000000000E+00
|
|
end
|