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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.
1010 lines
42 KiB
Text
1010 lines
42 KiB
Text
# $Id$
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basis "H_aug-cc-pvtz_pt_sf_lc" SPHERICAL
|
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H s
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3.3870000E+01 6.07012756187E-03
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5.0950000E+00 4.53130253451E-02
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1.1590000E+00 2.02830146475E-01
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3.2580000E-01 5.03901158903E-01
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|
1.0270000E-01 3.83405371014E-01
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|
H s
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|
3.2580000E-01 9.99993494248E-01
|
|
H s
|
|
1.0270000E-01 9.99997949180E-01
|
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H s
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2.5260000E-02 9.99999495578E-01
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H p
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1.4070000E+00 9.99953184141E-01
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H p
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3.8800000E-01 9.99987087462E-01
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H p
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1.0200000E-01 9.99996605289E-01
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H d
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1.0570000E+00 9.99950762484E-01
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H d
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2.4700000E-01 9.99988491778E-01
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end
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basis "He_aug-cc-pvtz_pt_sf_lc" SPHERICAL
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He s
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2.3400000E+02 2.59173011864E-03
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3.5160000E+01 1.95443480520E-02
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7.9890000E+00 9.10178889405E-02
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2.2120000E+00 2.72061692004E-01
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6.6690000E-01 4.78048506991E-01
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2.0890000E-01 3.07703830906E-01
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He s
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6.6690000E-01 9.99986683475E-01
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|
He s
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2.0890000E-01 9.99995828517E-01
|
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He s
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5.1380000E-02 9.99998973985E-01
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He p
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3.0440000E+00 9.99898745699E-01
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He p
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7.5800000E-01 9.99974775667E-01
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He p
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1.9930000E-01 9.99993367119E-01
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He d
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1.9650000E+00 9.99908487020E-01
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He d
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4.5920000E-01 9.99978606120E-01
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end
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basis "B_aug-cc-pvtz_pt_sf_lc" SPHERICAL
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B s
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5.4730000E+03 5.66571720528E-04 -1.14575225132E-04
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8.2090000E+02 4.32326588502E-03 -8.75507236066E-04
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1.8680000E+02 2.20292171781E-02 -4.50274825994E-03
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5.2830000E+01 8.45767298752E-02 -1.77235686847E-02
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1.7080000E+01 2.38673688259E-01 -5.36906816897E-02
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5.9990000E+00 4.34977318046E-01 -1.19055373326E-01
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2.2080000E+00 3.41681623511E-01 -1.65664327968E-01
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5.8790000E-01 3.68030764424E-02 1.20505729637E-01
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2.4150000E-01 -9.52942695779E-03 5.95990141292E-01
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8.6100000E-02 2.36363231484E-03 4.10657223934E-01
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B s
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5.8790000E-01 9.99988260830E-01
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B s
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8.6100000E-02 9.99998280663E-01
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B s
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2.9140000E-02 9.99999418098E-01
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B p
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1.2050000E+01 1.31332058145E-02
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2.6130000E+00 7.98976586463E-02
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7.4750000E-01 2.77228760204E-01
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2.3850000E-01 5.04186420073E-01
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7.6980000E-02 3.53811534483E-01
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B p
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2.3850000E-01 9.99992062565E-01
|
|
B p
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|
7.6980000E-02 9.99997437980E-01
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B p
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2.0960000E-02 9.99999302410E-01
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B d
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6.6100000E-01 9.99969205960E-01
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B d
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1.9900000E-01 9.99990728079E-01
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B d
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6.0400000E-02 9.99997185709E-01
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B f
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4.9000000E-01 9.99970649925E-01
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B f
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1.6300000E-01 9.99990235556E-01
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end
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basis "C_aug-cc-pvtz_pt_sf_lc" SPHERICAL
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C s
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8.2360000E+03 5.47014118602E-04 -1.16969330438E-04
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1.2350000E+03 4.15369492201E-03 -8.90823119269E-04
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2.8080000E+02 2.12020797706E-02 -4.57976470064E-03
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7.9270000E+01 8.20543624592E-02 -1.82393518373E-02
|
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2.5590000E+01 2.35001281820E-01 -5.59821714909E-02
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8.9970000E+00 4.34309709987E-01 -1.27311610003E-01
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3.3190000E+00 3.45723711126E-01 -1.70627565855E-01
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9.0590000E-01 3.92079917009E-02 1.42562583298E-01
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3.6430000E-01 -8.95870202817E-03 6.00770441810E-01
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1.2850000E-01 2.38161919243E-03 3.91570530768E-01
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C s
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9.0590000E-01 9.99981911646E-01
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C s
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1.2850000E-01 9.99997433986E-01
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C s
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4.4020000E-02 9.99999120957E-01
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C p
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1.8710000E+01 1.39581037150E-02
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4.1330000E+00 8.64335008981E-02
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1.2000000E+00 2.87330979903E-01
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3.8270000E-01 4.89266060300E-01
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1.2090000E-01 3.61115292080E-01
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C p
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3.8270000E-01 9.99987263832E-01
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C p
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1.2090000E-01 9.99995976283E-01
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C p
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3.5690000E-02 9.99998812170E-01
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C d
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1.0970000E+00 9.99948899714E-01
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C d
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3.1800000E-01 9.99985184016E-01
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C d
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1.0000000E-01 9.99995340625E-01
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C f
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7.6100000E-01 9.99954421606E-01
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C f
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2.6800000E-01 9.99983946132E-01
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end
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basis "N_aug-cc-pvtz_pt_sf_lc" SPHERICAL
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N s
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1.1420000E+04 5.44304421378E-04 -1.20663854335E-04
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1.7120000E+03 4.10742646286E-03 -9.14001126587E-04
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3.8930000E+02 2.09316048085E-02 -4.68659915701E-03
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1.1000000E+02 8.10066735625E-02 -1.87061486391E-02
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3.5570000E+01 2.33339045159E-01 -5.77445784251E-02
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1.2540000E+01 4.33406822595E-01 -1.32887505299E-01
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4.6440000E+00 3.46913284763E-01 -1.73196097847E-01
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1.2930000E+00 4.09605823308E-02 1.55888321871E-01
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5.1180000E-01 -8.47727227392E-03 6.03916728436E-01
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1.7870000E-01 2.38188080139E-03 3.80262353530E-01
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N s
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1.2930000E+00 9.99974183412E-01
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N s
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1.7870000E-01 9.99996431563E-01
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N s
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5.7600000E-02 9.99998849778E-01
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N p
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2.6630000E+01 1.45739816767E-02
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5.9480000E+00 9.12175711978E-02
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1.7420000E+00 2.94451502831E-01
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5.5500000E-01 4.80252995296E-01
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1.7250000E-01 3.64461614410E-01
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N p
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5.5500000E-01 9.99981530310E-01
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N p
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1.7250000E-01 9.99994259019E-01
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N p
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4.9100000E-02 9.99998365864E-01
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N d
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1.6540000E+00 9.99922964618E-01
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N d
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4.6900000E-01 9.99978149599E-01
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N d
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1.5100000E-01 9.99992964436E-01
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N f
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1.0930000E+00 9.99934544366E-01
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N f
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3.6400000E-01 9.99978196182E-01
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end
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basis "O_aug-cc-pvtz_pt_sf_lc" SPHERICAL
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O s
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1.5330000E+04 5.35476548131E-04 -1.21817730888E-04
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2.2990000E+03 4.00953615212E-03 -9.16141539704E-04
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5.2240000E+02 2.04440680208E-02 -4.69613859639E-03
|
|
1.4730000E+02 7.95406172793E-02 -1.88698264428E-02
|
|
4.7550000E+01 2.31030994628E-01 -5.87113860914E-02
|
|
1.6760000E+01 4.32908229844E-01 -1.36812198711E-01
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6.2070000E+00 3.49518527226E-01 -1.75492820819E-01
|
|
1.7520000E+00 4.25271389326E-02 1.62903971937E-01
|
|
6.8820000E-01 -8.11912861520E-03 6.04368703997E-01
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|
2.3840000E-01 2.37238513784E-03 3.76126260919E-01
|
|
O s
|
|
1.7520000E+00 9.99965020586E-01
|
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O s
|
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2.3840000E-01 9.99995239453E-01
|
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O s
|
|
7.3760000E-02 9.99998527079E-01
|
|
O p
|
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3.4460000E+01 1.59703843364E-02
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7.7490000E+00 9.97112774792E-02
|
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2.2800000E+00 3.09578133687E-01
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7.1560000E-01 4.87249223376E-01
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2.1400000E-01 3.42104432050E-01
|
|
O p
|
|
7.1560000E-01 9.99976186448E-01
|
|
O p
|
|
2.1400000E-01 9.99992877909E-01
|
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O p
|
|
5.9740000E-02 9.99998011749E-01
|
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O d
|
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2.3140000E+00 9.99892243201E-01
|
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O d
|
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6.4500000E-01 9.99969951229E-01
|
|
O d
|
|
2.1400000E-01 9.99990029229E-01
|
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O f
|
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1.4280000E+00 9.99914491917E-01
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O f
|
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5.0000000E-01 9.99970051043E-01
|
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end
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|
basis "F_aug-cc-pvtz_pt_sf_lc" SPHERICAL
|
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F s
|
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1.9500000E+04 5.41916557307E-04 -1.25676540931E-04
|
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2.9230000E+03 4.02458623272E-03 -9.38035609616E-04
|
|
6.6450000E+02 2.04551219009E-02 -4.78932634947E-03
|
|
1.8750000E+02 7.94659921903E-02 -1.92488282271E-02
|
|
6.0620000E+01 2.30876541335E-01 -5.98945339757E-02
|
|
2.1420000E+01 4.32578160986E-01 -1.40249495413E-01
|
|
7.9500000E+00 3.49016894616E-01 -1.76108990259E-01
|
|
2.2570000E+00 4.30342739345E-02 1.73166570176E-01
|
|
8.8150000E-01 -7.84808413192E-03 6.05014081577E-01
|
|
3.0410000E-01 2.37153057432E-03 3.68108365632E-01
|
|
F s
|
|
2.2570000E+00 9.99954940548E-01
|
|
F s
|
|
3.0410000E-01 9.99993927551E-01
|
|
F s
|
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9.1580000E-02 9.99998171233E-01
|
|
F p
|
|
4.3880000E+01 1.67627501582E-02
|
|
9.9260000E+00 1.04596232331E-01
|
|
2.9300000E+00 3.17266992574E-01
|
|
9.1320000E-01 4.87161064545E-01
|
|
2.6720000E-01 3.34673861282E-01
|
|
F p
|
|
9.1320000E-01 9.99969611865E-01
|
|
F p
|
|
2.6720000E-01 9.99991107457E-01
|
|
F p
|
|
7.3610000E-02 9.99997550138E-01
|
|
F d
|
|
3.1070000E+00 9.99855344683E-01
|
|
F d
|
|
8.5500000E-01 9.99960170052E-01
|
|
F d
|
|
2.9200000E-01 9.99986395295E-01
|
|
F f
|
|
1.9170000E+00 9.99885229269E-01
|
|
F f
|
|
7.2400000E-01 9.99956637110E-01
|
|
end
|
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basis "Ne_aug-cc-pvtz_pt_sf_lc" SPHERICAL
|
|
Ne s
|
|
2.4350000E+04 5.44334814280E-04 -1.28152530120E-04
|
|
3.6500000E+03 4.00628240001E-03 -9.48320845660E-04
|
|
8.2960000E+02 2.03116905477E-02 -4.82728659319E-03
|
|
2.3400000E+02 7.89839067223E-02 -1.94393693566E-02
|
|
7.5610000E+01 2.30225222303E-01 -6.06763981525E-02
|
|
2.6730000E+01 4.32357992760E-01 -1.42813150014E-01
|
|
9.9270000E+00 3.49464384068E-01 -1.76851798914E-01
|
|
2.8360000E+00 4.36619703346E-02 1.79287057377E-01
|
|
1.1020000E+00 -7.59210366545E-03 6.05782657759E-01
|
|
3.7820000E-01 2.35905954146E-03 3.63354098924E-01
|
|
Ne s
|
|
2.8360000E+00 9.99943384810E-01
|
|
Ne s
|
|
3.7820000E-01 9.99992447939E-01
|
|
Ne s
|
|
1.1330000E-01 9.99997737511E-01
|
|
Ne p
|
|
5.4700000E+01 1.72796425563E-02
|
|
1.2430000E+01 1.07827551473E-01
|
|
3.6790000E+00 3.21701535499E-01
|
|
1.1430000E+00 4.85010318888E-01
|
|
3.3000000E-01 3.32635395569E-01
|
|
Ne p
|
|
1.1430000E+00 9.99961966516E-01
|
|
Ne p
|
|
3.3000000E-01 9.99989017570E-01
|
|
Ne p
|
|
9.1750000E-02 9.99996946418E-01
|
|
Ne d
|
|
4.0140000E+00 9.99813160074E-01
|
|
Ne d
|
|
1.0960000E+00 9.99948946283E-01
|
|
Ne d
|
|
3.8600000E-01 9.99982016131E-01
|
|
Ne f
|
|
2.5440000E+00 9.99847722231E-01
|
|
Ne f
|
|
1.0840000E+00 9.99935083149E-01
|
|
end
|
|
basis "Al_aug-cc-pvtz_pt_sf_lc" SPHERICAL
|
|
Al s
|
|
2.0550000E+05 8.92685357936E-05 -2.33181627495E-05 5.38563460817E-06
|
|
3.0780000E+04 5.89465080590E-04 -1.54272748472E-04 3.56101061845E-05
|
|
7.0060000E+03 2.92725663348E-03 -7.66220820613E-04 1.77069501544E-04
|
|
1.9850000E+03 1.18379237025E-02 -3.12532135842E-03 7.21566948176E-04
|
|
6.4910000E+02 4.05044271820E-02 -1.08430893838E-02 2.51125620256E-03
|
|
2.3500000E+02 1.15976546482E-01 -3.25757408495E-02 7.55180587939E-03
|
|
9.1620000E+01 2.61441068701E-01 -8.08496627062E-02 1.89492578356E-02
|
|
3.7670000E+01 3.95437209482E-01 -1.57066771281E-01 3.73660137330E-02
|
|
1.5910000E+01 2.82872710203E-01 -1.66773426386E-01 4.15078478789E-02
|
|
5.8500000E+00 4.40499560192E-02 1.30025819676E-01 -3.62504940843E-02
|
|
2.5420000E+00 -4.84263758199E-03 5.61965866824E-01 -1.75959315708E-01
|
|
1.0570000E+00 2.58455817951E-03 4.33689208269E-01 -2.74771499567E-01
|
|
2.9310000E-01 -1.07653126986E-03 3.48313739624E-02 1.12294884651E-01
|
|
1.4550000E-01 7.13662098796E-04 -1.10637849514E-02 6.52075171826E-01
|
|
5.6500000E-02 -1.76408538092E-04 2.11382272208E-03 3.92278423855E-01
|
|
Al s
|
|
2.9310000E-01 9.99994147198E-01
|
|
Al s
|
|
5.6500000E-02 9.99998871744E-01
|
|
Al s
|
|
2.2100000E-02 9.99999558680E-01
|
|
Al p
|
|
4.4440000E+02 1.70630809514E-03 -3.00262909708E-04
|
|
1.0510000E+02 1.32459513729E-02 -2.45368428628E-03
|
|
3.3470000E+01 6.15792593242E-02 -1.09211781615E-02
|
|
1.2330000E+01 1.88171835498E-01 -3.64575930821E-02
|
|
4.8690000E+00 3.60407335542E-01 -6.40293947297E-02
|
|
1.9610000E+00 4.08053495001E-01 -9.70583411212E-02
|
|
7.8340000E-01 1.88473663121E-01 1.48941672240E-02
|
|
1.8880000E-01 9.79137282857E-03 5.02691601613E-01
|
|
5.5570000E-02 -1.15585420835E-03 5.98641372955E-01
|
|
Al p
|
|
7.8340000E-01 9.99973930540E-01
|
|
Al p
|
|
5.5570000E-02 9.99998150532E-01
|
|
Al p
|
|
1.4600000E-02 9.99999514083E-01
|
|
Al d
|
|
3.3300000E-01 9.99984485208E-01
|
|
Al d
|
|
1.0900000E-01 9.99994921293E-01
|
|
Al d
|
|
3.5600000E-02 9.99998341235E-01
|
|
Al f
|
|
2.4400000E-01 9.99985383676E-01
|
|
Al f
|
|
8.5800000E-02 9.99994860058E-01
|
|
end
|
|
basis "Si_aug-cc-pvtz_pt_sf_lc" SPHERICAL
|
|
Si s
|
|
2.5490000E+05 8.61845047915E-05 -2.30780213768E-05 5.92290019491E-06
|
|
3.8190000E+04 5.54452188417E-04 -1.48627196624E-04 3.81255634501E-05
|
|
8.6900000E+03 2.72794112972E-03 -7.32369384886E-04 1.88063530219E-04
|
|
2.4620000E+03 1.09927694952E-02 -2.96987522601E-03 7.62044113307E-04
|
|
8.0480000E+02 3.76475983353E-02 -1.03311904739E-02 2.65872445638E-03
|
|
2.9130000E+02 1.08558849070E-01 -3.10842143078E-02 8.01015836145E-03
|
|
1.1360000E+02 2.48655790606E-01 -7.83763426352E-02 2.04167393156E-02
|
|
4.6750000E+01 3.89970909343E-01 -1.54593611022E-01 4.09151149034E-02
|
|
1.9820000E+01 2.99986788447E-01 -1.78729698663E-01 4.95191616900E-02
|
|
7.7080000E+00 5.53425945863E-02 8.34475753888E-02 -2.60551203159E-02
|
|
3.3400000E+00 -3.97070558078E-03 5.48621689739E-01 -1.91836066542E-01
|
|
1.4020000E+00 2.54796348767E-03 4.76628472708E-01 -3.17417056593E-01
|
|
4.3870000E-01 -1.02377300873E-03 4.62601553582E-02 1.00624383528E-01
|
|
2.0700000E-01 5.99642125113E-04 -1.03266305405E-02 6.81672065371E-01
|
|
7.9440000E-02 -1.51958327099E-04 2.11405126080E-03 3.90775102449E-01
|
|
Si s
|
|
4.3870000E-01 9.99991239907E-01
|
|
Si s
|
|
7.9440000E-02 9.99998413656E-01
|
|
Si s
|
|
3.3000000E-02 9.99999341017E-01
|
|
Si p
|
|
4.8150000E+02 2.02259064314E-03 -4.24172993772E-04
|
|
1.1390000E+02 1.55877369850E-02 -3.39456519536E-03
|
|
3.6230000E+01 7.18465184883E-02 -1.52727181635E-02
|
|
1.3340000E+01 2.13415104749E-01 -4.88161633325E-02
|
|
5.2520000E+00 3.90243969649E-01 -8.46273117521E-02
|
|
2.1200000E+00 3.93166798342E-01 -1.12377521066E-01
|
|
8.5610000E-01 1.32381960231E-01 6.57790773226E-02
|
|
2.5280000E-01 4.06221561386E-03 5.35323482472E-01
|
|
7.8890000E-02 4.41104388228E-04 5.38382835454E-01
|
|
Si p
|
|
8.5610000E-01 9.99971511657E-01
|
|
Si p
|
|
7.8890000E-02 9.99997374413E-01
|
|
Si p
|
|
2.3700000E-02 9.99999211218E-01
|
|
Si d
|
|
4.8100000E-01 9.99977590595E-01
|
|
Si d
|
|
1.5900000E-01 9.99992591706E-01
|
|
Si d
|
|
5.5600000E-02 9.99997409358E-01
|
|
Si f
|
|
3.3600000E-01 9.99979873213E-01
|
|
Si f
|
|
1.2500000E-01 9.99992511836E-01
|
|
end
|
|
basis "P_aug-cc-pvtz_pt_sf_lc" SPHERICAL
|
|
P s
|
|
3.1240000E+05 8.36796876768E-05 -2.28857046186E-05 6.31032071380E-06
|
|
4.6800000E+04 5.23821509102E-04 -1.43311467189E-04 3.94894320898E-05
|
|
1.0650000E+04 2.54972474402E-03 -6.99502609564E-04 1.93006137864E-04
|
|
3.0180000E+03 1.02277794002E-02 -2.81785324764E-03 7.76598013660E-04
|
|
9.8680000E+02 3.49990138339E-02 -9.80910725262E-03 2.71283572172E-03
|
|
3.5740000E+02 1.01430028081E-01 -2.95076676961E-02 8.16619894196E-03
|
|
1.3960000E+02 2.35276851219E-01 -7.52889324684E-02 2.10832933642E-02
|
|
5.7630000E+01 3.81518605917E-01 -1.50398438539E-01 4.27315218063E-02
|
|
2.4600000E+01 3.15738150367E-01 -1.87905970407E-01 5.60483812897E-02
|
|
1.0120000E+01 6.99607414636E-02 4.04263957442E-02 -1.41583781630E-02
|
|
4.2830000E+00 -1.78827083442E-03 5.30965526640E-01 -1.98690691405E-01
|
|
1.8050000E+00 2.13027456403E-03 5.15035293215E-01 -3.53660476802E-01
|
|
6.1580000E-01 -8.20660825214E-04 5.89368757421E-02 8.26148180923E-02
|
|
2.7820000E-01 4.25637030680E-04 -8.95421491242E-03 7.02966621757E-01
|
|
1.0550000E-01 -1.12596368895E-04 2.03455883799E-03 3.96969282022E-01
|
|
P s
|
|
6.1580000E-01 9.99987703761E-01
|
|
P s
|
|
1.0550000E-01 9.99997893267E-01
|
|
P s
|
|
4.0900000E-02 9.99999183261E-01
|
|
P p
|
|
5.0490000E+02 2.47035228108E-03 -5.83555235989E-04
|
|
1.1940000E+02 1.88440045128E-02 -4.50935701905E-03
|
|
3.7960000E+01 8.55320670104E-02 -2.06503641983E-02
|
|
1.3950000E+01 2.45007757404E-01 -6.15418359368E-02
|
|
5.4570000E+00 4.22480983818E-01 -1.08137367382E-01
|
|
2.1770000E+00 3.67646642206E-01 -1.04760070135E-01
|
|
8.0100000E-01 7.72098586171E-02 1.59102102608E-01
|
|
2.8770000E-01 -3.34305866153E-03 5.46204204919E-01
|
|
9.7140000E-02 1.97273988476E-03 4.51887091735E-01
|
|
P p
|
|
8.0100000E-01 9.99973344945E-01
|
|
P p
|
|
9.7140000E-02 9.99996767034E-01
|
|
P p
|
|
3.0700000E-02 9.99998978245E-01
|
|
P d
|
|
6.5200000E-01 9.99969625173E-01
|
|
P d
|
|
2.1600000E-01 9.99989936050E-01
|
|
P d
|
|
7.7500000E-02 9.99996388964E-01
|
|
P f
|
|
4.5200000E-01 9.99972925715E-01
|
|
P f
|
|
1.6500000E-01 9.99990115753E-01
|
|
end
|
|
basis "S_aug-cc-pvtz_pt_sf_lc" SPHERICAL
|
|
S s
|
|
3.7410000E+05 8.27922003999E-05 -2.30578594141E-05 6.70250430641E-06
|
|
5.6050000E+04 5.03770124572E-04 -1.40286627007E-04 4.07599941647E-05
|
|
1.2760000E+04 2.42692557752E-03 -6.78322370078E-04 1.97294147243E-04
|
|
3.6150000E+03 9.68206364183E-03 -2.71356057887E-03 7.88653826235E-04
|
|
1.1830000E+03 3.30545366387E-02 -9.43455370587E-03 2.75022756875E-03
|
|
4.2880000E+02 9.60492400943E-02 -2.83460289781E-02 8.27419148520E-03
|
|
1.6780000E+02 2.24721988275E-01 -7.29018376452E-02 2.15150451985E-02
|
|
6.9470000E+01 3.73516358327E-01 -1.46992552661E-01 4.40677301522E-02
|
|
2.9840000E+01 3.26453360641E-01 -1.93625529544E-01 6.08089750897E-02
|
|
1.2720000E+01 8.36266395624E-02 1.28102095957E-02 -5.18904339808E-03
|
|
5.2440000E+00 4.39407284409E-04 5.19562123096E-01 -2.06853712801E-01
|
|
2.2190000E+00 1.62113961851E-03 5.37437218905E-01 -3.80130789438E-01
|
|
7.7670000E-01 -6.10614858112E-04 6.69639737687E-02 8.95746022248E-02
|
|
3.4900000E-01 2.95532266510E-04 -8.84576009813E-03 7.14465114397E-01
|
|
1.3220000E-01 -8.26158166143E-05 2.18333706779E-03 3.88513961792E-01
|
|
S s
|
|
7.7670000E-01 9.99984491198E-01
|
|
S s
|
|
1.3220000E-01 9.99997360102E-01
|
|
S s
|
|
4.9700000E-02 9.99999007533E-01
|
|
S p
|
|
5.7440000E+02 2.58046240337E-03 -6.60500211483E-04
|
|
1.3580000E+02 1.96437659097E-02 -5.03180858634E-03
|
|
4.3190000E+01 8.92245746840E-02 -2.34455832582E-02
|
|
1.5870000E+01 2.55140430174E-01 -6.85962253846E-02
|
|
6.2080000E+00 4.33654270789E-01 -1.23781546063E-01
|
|
2.4830000E+00 3.54054101372E-01 -9.61116306815E-02
|
|
8.6880000E-01 6.18095540285E-02 2.29214652367E-01
|
|
3.2290000E-01 -4.78797462582E-03 5.62507481471E-01
|
|
1.0980000E-01 2.24665329723E-03 3.73185007814E-01
|
|
S p
|
|
8.6880000E-01 9.99971089108E-01
|
|
S p
|
|
1.0980000E-01 9.99996345699E-01
|
|
S p
|
|
3.5100000E-02 9.99998831806E-01
|
|
S d
|
|
8.1900000E-01 9.99961846750E-01
|
|
S d
|
|
2.6900000E-01 9.99987466825E-01
|
|
S d
|
|
1.0100000E-01 9.99995294033E-01
|
|
S f
|
|
5.5700000E-01 9.99966637488E-01
|
|
S f
|
|
2.1800000E-01 9.99986941041E-01
|
|
end
|
|
basis "Cl_aug-cc-pvtz_pt_sf_lc" SPHERICAL
|
|
Cl s
|
|
4.5610000E+05 7.98780004609E-05 -2.26003098333E-05 6.84198413736E-06
|
|
6.8330000E+04 4.71647196634E-04 -1.33380025169E-04 4.03607567664E-05
|
|
1.5550000E+04 2.24356709260E-03 -6.37328942087E-04 1.93066735077E-04
|
|
4.4050000E+03 8.91037398867E-03 -2.53429395627E-03 7.67086537925E-04
|
|
1.4390000E+03 3.04920325874E-02 -8.83825710378E-03 2.68329842872E-03
|
|
5.2040000E+02 8.93689434739E-02 -2.66700583827E-02 8.10682092834E-03
|
|
2.0310000E+02 2.12790591283E-01 -6.96701322479E-02 2.14104314493E-02
|
|
8.3960000E+01 3.64594399105E-01 -1.42554181654E-01 4.44804820396E-02
|
|
3.6200000E+01 3.37933791612E-01 -1.97927564479E-01 6.46759005145E-02
|
|
1.5830000E+01 1.00714767635E-01 -1.43754525156E-02 4.20908824615E-03
|
|
6.3340000E+00 3.06808696228E-03 5.03709960125E-01 -2.09302557103E-01
|
|
2.6940000E+00 1.03794242004E-03 5.58321306579E-01 -4.03267150403E-01
|
|
9.7680000E-01 -3.69831108743E-04 7.67999596386E-02 8.28551655556E-02
|
|
4.3130000E-01 1.52201288647E-04 -8.03615723830E-03 7.25626329573E-01
|
|
1.6250000E-01 -5.02810351966E-05 2.23584400130E-03 3.89482016669E-01
|
|
Cl s
|
|
9.7680000E-01 9.99980496119E-01
|
|
Cl s
|
|
1.6250000E-01 9.99996755053E-01
|
|
Cl s
|
|
5.9100000E-02 9.99998819824E-01
|
|
Cl p
|
|
6.6330000E+02 2.58549969600E-03 -7.01290200985E-04
|
|
1.5680000E+02 1.96381829148E-02 -5.31066747283E-03
|
|
4.9980000E+01 8.93214324333E-02 -2.49246690162E-02
|
|
1.8420000E+01 2.56637063566E-01 -7.29627983828E-02
|
|
7.2400000E+00 4.36602785772E-01 -1.33873089775E-01
|
|
2.9220000E+00 3.49296039064E-01 -9.40188572187E-02
|
|
1.0220000E+00 5.83462922249E-02 2.62772657310E-01
|
|
3.8180000E-01 -4.55241301660E-03 5.64046929082E-01
|
|
1.3010000E-01 2.26267415167E-03 3.41318890395E-01
|
|
Cl p
|
|
1.0220000E+00 9.99965992055E-01
|
|
Cl p
|
|
1.3010000E-01 9.99995670102E-01
|
|
Cl p
|
|
4.1900000E-02 9.99998605491E-01
|
|
Cl d
|
|
1.0460000E+00 9.99951274752E-01
|
|
Cl d
|
|
3.4400000E-01 9.99983972753E-01
|
|
Cl d
|
|
1.3500000E-01 9.99993709900E-01
|
|
Cl f
|
|
7.0600000E-01 9.99957714942E-01
|
|
Cl f
|
|
3.1200000E-01 9.99981310693E-01
|
|
end
|
|
basis "Ar_aug-cc-pvtz_pt_sf_lc" SPHERICAL
|
|
Ar s
|
|
5.4500000E+05 7.84189526944E-05 -2.24966929238E-05 7.03553043187E-06
|
|
8.1640000E+04 4.49107173780E-04 -1.28753875667E-04 4.02484051345E-05
|
|
1.8580000E+04 2.10988383736E-03 -6.07933130636E-04 1.90249515813E-04
|
|
5.2610000E+03 8.33239495771E-03 -2.40142217463E-03 7.50883455137E-04
|
|
1.7170000E+03 2.85300266852E-02 -8.38240953877E-03 2.62896707181E-03
|
|
6.1990000E+02 8.40815610477E-02 -2.53562310298E-02 7.96147266714E-03
|
|
2.4160000E+02 2.02777516390E-01 -6.69535536589E-02 2.12516372549E-02
|
|
9.9790000E+01 3.56127524974E-01 -1.38763275269E-01 4.47054827525E-02
|
|
4.3150000E+01 3.46322830407E-01 -2.00369152271E-01 6.75671716342E-02
|
|
1.9140000E+01 1.16472056471E-01 -3.54578819221E-02 1.20129325118E-02
|
|
7.4880000E+00 5.49757157872E-03 4.89698817444E-01 -2.10940927885E-01
|
|
3.2050000E+00 4.73895019864E-04 5.73102406312E-01 -4.22093168099E-01
|
|
1.1960000E+00 -1.44352783288E-04 8.52773916296E-02 7.84004138566E-02
|
|
5.2040000E-01 2.76626107847E-05 -7.00610637701E-03 7.33760405948E-01
|
|
1.9540000E-01 -2.25653693081E-05 2.24258918867E-03 3.90320638206E-01
|
|
Ar s
|
|
1.1960000E+00 9.99976119901E-01
|
|
Ar s
|
|
1.9540000E-01 9.99996098090E-01
|
|
Ar s
|
|
6.8500000E-02 9.99998632116E-01
|
|
Ar p
|
|
7.6180000E+02 2.57456354918E-03 -7.24960571947E-04
|
|
1.8020000E+02 1.95033097459E-02 -5.46544792721E-03
|
|
5.7500000E+01 8.90215520827E-02 -2.58304060726E-02
|
|
2.1240000E+01 2.57119390619E-01 -7.59131009531E-02
|
|
8.3880000E+00 4.38352552292E-01 -1.40959699871E-01
|
|
3.4160000E+00 3.46329665189E-01 -9.23189975969E-02
|
|
1.2060000E+00 5.64180140427E-02 2.83491912219E-01
|
|
4.5230000E-01 -5.20294481243E-03 5.61752008396E-01
|
|
1.5450000E-01 1.63421789588E-03 3.25012149422E-01
|
|
Ar p
|
|
1.2060000E+00 9.99959870645E-01
|
|
Ar p
|
|
1.5450000E-01 9.99994858061E-01
|
|
Ar p
|
|
4.8700000E-02 9.99998379176E-01
|
|
Ar d
|
|
1.2540000E+00 9.99941588714E-01
|
|
Ar d
|
|
4.1000000E-01 9.99980898081E-01
|
|
Ar d
|
|
1.6900000E-01 9.99992125796E-01
|
|
Ar f
|
|
8.9000000E-01 9.99946697704E-01
|
|
Ar f
|
|
4.0600000E-01 9.99975680694E-01
|
|
end
|
|
basis "Ga_aug-cc-pvtz_pt_sf_lc" SPHERICAL
|
|
Ga s
|
|
6.5581573E+06 4.51413130171E-05 -1.43386911540E-05 5.48942357565E-06 -1.28701317054E-06
|
|
9.8202534E+05 1.66315256985E-04 -5.29901969765E-05 2.02985721717E-05 -4.76101110596E-06
|
|
2.2346769E+05 5.98898991053E-04 -1.91431160382E-04 7.33309802390E-05 -1.71889751955E-05
|
|
6.3288291E+04 1.99327971461E-03 -6.38961926323E-04 2.45002688909E-04 -5.74939001959E-05
|
|
2.0642940E+04 6.28997852674E-03 -2.02719796072E-03 7.77143085811E-04 -1.82103919040E-04
|
|
7.4505224E+03 1.84942531265E-02 -6.01461277105E-03 2.31109169973E-03 -5.42748101946E-04
|
|
2.9050744E+03 5.00060692027E-02 -1.66451093880E-02 6.40478078724E-03 -1.50071182385E-03
|
|
1.2042100E+03 1.20188873368E-01 -4.19817372411E-02 1.62849789481E-02 -3.83185326050E-03
|
|
5.2430454E+02 2.40201988952E-01 -9.34389558983E-02 3.66571173845E-02 -8.60302290543E-03
|
|
2.3746563E+02 3.48704464916E-01 -1.67873331627E-01 6.80535240356E-02 -1.61350663054E-02
|
|
1.1057866E+02 2.82069515159E-01 -1.92327490106E-01 8.16364483108E-02 -1.92660981808E-02
|
|
5.1374624E+01 7.72446002626E-02 3.18446791621E-02 -1.52395995633E-02 3.30120929675E-03
|
|
2.4440846E+01 7.12812999522E-04 5.06763313640E-01 -3.14543464321E-01 7.97415946679E-02
|
|
1.1768591E+01 1.50834335073E-03 5.11798214817E-01 -4.70554719200E-01 1.22535575238E-01
|
|
5.3421190E+00 -7.04915558054E-04 1.01248101555E-01 1.20788010757E-01 -3.72277757690E-02
|
|
2.4950360E+00 2.90336528442E-04 -5.20745219433E-04 7.33494134768E-01 -2.62310948546E-01
|
|
1.0987730E+00 -1.21437877716E-04 1.95174004720E-03 4.04667124438E-01 -2.68290925086E-01
|
|
2.6018000E-01 4.75838043149E-05 -4.14185657988E-04 1.69324815782E-02 3.44864613749E-01
|
|
1.2707900E-01 -3.51977247821E-05 3.05919818121E-04 -6.70292965453E-03 5.68875329815E-01
|
|
5.4408000E-02 1.00785477744E-05 -8.81994674550E-05 1.51976106219E-03 2.63753308109E-01
|
|
Ga s
|
|
1.2707900E-01 9.99997462362E-01
|
|
Ga s
|
|
5.4408000E-02 9.99998913519E-01
|
|
Ga s
|
|
1.4398000E-02 9.99999712483E-01
|
|
Ga p
|
|
8.0501674E+03 5.56267556714E-04 -2.12196352736E-04 3.49757197313E-05
|
|
1.9075361E+03 3.33175807165E-03 -1.27277668711E-03 2.05038372903E-04
|
|
6.1862746E+02 1.65913029206E-02 -6.41359863641E-03 1.06434718728E-03
|
|
2.3532417E+02 6.26494261630E-02 -2.46359063617E-02 3.96737612583E-03
|
|
9.8899646E+01 1.76708586518E-01 -7.25379720532E-02 1.21755613277E-02
|
|
4.4248215E+01 3.42172946060E-01 -1.47428884063E-01 2.36408402582E-02
|
|
2.0617429E+01 3.86265084458E-01 -1.74634750234E-01 3.10085727825E-02
|
|
9.7805160E+00 1.80163908224E-01 4.26603616235E-02 -1.49207307965E-02
|
|
4.4412380E+00 2.12680856158E-02 4.27338546868E-01 -7.37764975499E-02
|
|
1.9640450E+00 1.11449281410E-03 4.91488350623E-01 -1.26371523962E-01
|
|
8.3357800E-01 2.75216613815E-04 1.75144467395E-01 2.02532299342E-02
|
|
1.9344500E-01 1.08490098849E-05 6.06841815309E-03 5.07017338076E-01
|
|
5.6117000E-02 -3.69236369543E-06 -7.05513562921E-04 5.99197710513E-01
|
|
Ga p
|
|
1.9344500E-01 9.99993561972E-01
|
|
Ga p
|
|
5.6117000E-02 9.99998132328E-01
|
|
Ga p
|
|
1.9300000E-02 9.99999357658E-01
|
|
Ga d
|
|
2.4414741E+02 2.11045359233E-03
|
|
7.3067595E+01 1.66136827332E-02
|
|
2.7592081E+01 7.01404156818E-02
|
|
1.1546518E+01 1.89939407634E-01
|
|
5.0486280E+00 3.23960195850E-01
|
|
2.1784650E+00 3.66700881539E-01
|
|
9.0025300E-01 2.77287519505E-01
|
|
3.3732700E-01 9.64231156919E-02
|
|
1.1690000E-01 3.76546038181E-03
|
|
Ga d
|
|
3.3732700E-01 9.99984283627E-01
|
|
Ga d
|
|
1.1690000E-01 9.99994553214E-01
|
|
Ga d
|
|
3.8700000E-02 9.99998196794E-01
|
|
Ga f
|
|
2.8810000E-01 9.99982742206E-01
|
|
Ga f
|
|
9.8000000E-02 9.99994129227E-01
|
|
end
|
|
basis "Ge_aug-cc-pvtz_pt_sf_lc" SPHERICAL
|
|
Ge s
|
|
7.4479668E+06 4.54768249587E-05 -1.45164368482E-05 5.61578293192E-06 -1.45056604688E-06
|
|
1.1153182E+06 1.63961626996E-04 -5.24948246556E-05 2.03168500276E-05 -5.24970367032E-06
|
|
2.5384265E+05 5.79595225551E-04 -1.86241179264E-04 7.21043051199E-05 -1.86218447131E-05
|
|
7.1915285E+04 1.89911021957E-03 -6.11818770211E-04 2.36990124670E-04 -6.12636343076E-05
|
|
2.3470181E+04 5.92773481023E-03 -1.92113540110E-03 7.44514201495E-04 -1.92231342263E-04
|
|
8.4774918E+03 1.73079405863E-02 -5.65304689435E-03 2.19374203820E-03 -5.67490230467E-04
|
|
3.3083908E+03 4.66725938053E-02 -1.55998337348E-02 6.06856416635E-03 -1.56692422338E-03
|
|
1.3726054E+03 1.12568875702E-01 -3.93056815722E-02 1.53862495209E-02 -3.98743831701E-03
|
|
5.9822007E+02 2.27900335797E-01 -8.82120643523E-02 3.49658373154E-02 -9.04399321470E-03
|
|
2.7138602E+02 3.41341901653E-01 -1.60803800110E-01 6.55684030862E-02 -1.71151234204E-02
|
|
1.2697795E+02 2.94526944553E-01 -1.96398771383E-01 8.41187297546E-02 -2.19034282740E-02
|
|
6.0222065E+01 9.40890042294E-02 -4.22629048998E-03 1.15124708527E-03 -6.26676755993E-04
|
|
2.8018582E+01 3.86122871051E-03 4.72497751225E-01 -2.87188044862E-01 7.99926689547E-02
|
|
1.3517522E+01 9.64955449075E-04 5.39478314873E-01 -4.90517809033E-01 1.41328097001E-01
|
|
6.3094060E+00 -4.53759552754E-04 1.27782971224E-01 4.46758635653E-02 -1.67160055198E-02
|
|
2.9045340E+00 1.65317178236E-04 1.89497458176E-03 7.31337506827E-01 -2.86255258486E-01
|
|
1.2875560E+00 -8.42645148642E-05 1.89128060599E-03 4.53659134624E-01 -3.23018100914E-01
|
|
3.3655200E-01 3.48276357047E-05 -4.14917743436E-04 2.29078129186E-02 3.30208329468E-01
|
|
1.6773200E-01 -2.44934029068E-05 2.86612613569E-04 -7.97350000290E-03 6.00935831850E-01
|
|
7.1069000E-02 6.67300510869E-06 -8.00540892603E-05 1.70464563600E-03 2.69571799926E-01
|
|
Ge s
|
|
3.3655200E-01 9.99993279554E-01
|
|
Ge s
|
|
7.1069000E-02 9.99998580816E-01
|
|
Ge s
|
|
2.7370000E-02 9.99999453443E-01
|
|
Ge p
|
|
6.9795982E+03 7.66802204446E-04 -2.96535784721E-04 5.81900216437E-05
|
|
1.6541648E+03 4.70243644634E-03 -1.83096518292E-03 3.57999014820E-04
|
|
5.3602865E+02 2.32197535029E-02 -9.11569400393E-03 1.79353429019E-03
|
|
2.0353713E+02 8.51642440306E-02 -3.43996115711E-02 6.74848373581E-03
|
|
8.5237530E+01 2.25875590009E-01 -9.50150852360E-02 1.88600218804E-02
|
|
3.7841962E+01 3.90351184435E-01 -1.75795778233E-01 3.48226507442E-02
|
|
1.7406512E+01 3.51154351728E-01 -1.42201859723E-01 2.83562495621E-02
|
|
7.8814920E+00 1.04166693689E-01 1.93428198459E-01 -4.85594033895E-02
|
|
3.5332130E+00 3.59354535062E-03 5.27453031966E-01 -1.24452048715E-01
|
|
1.5214730E+00 1.84765215970E-03 3.90625244815E-01 -1.17983715800E-01
|
|
5.6270400E-01 -3.93280913906E-04 5.51122916370E-02 1.44594574158E-01
|
|
1.9909300E-01 1.81263628813E-04 -2.99751917543E-03 5.53511084848E-01
|
|
6.7031000E-02 -5.83882295390E-05 1.27013441327E-03 4.62220489698E-01
|
|
Ge p
|
|
5.6270400E-01 9.99981273957E-01
|
|
Ge p
|
|
6.7031000E-02 9.99997769095E-01
|
|
Ge p
|
|
2.1368000E-02 9.99999288831E-01
|
|
Ge d
|
|
2.8223911E+02 1.91622463068E-03
|
|
8.4549957E+01 1.52961507677E-02
|
|
3.2073656E+01 6.59015287494E-02
|
|
1.3497495E+01 1.82860842789E-01
|
|
5.9585500E+00 3.21362748868E-01
|
|
2.6107880E+00 3.71738910431E-01
|
|
1.1039870E+00 2.78005776730E-01
|
|
4.2404900E-01 8.92601945954E-02
|
|
1.5200000E-01 3.02147616160E-03
|
|
Ge d
|
|
4.2404900E-01 9.99980243608E-01
|
|
Ge d
|
|
1.5200000E-01 9.99992917845E-01
|
|
Ge d
|
|
5.2800000E-02 9.99997539820E-01
|
|
Ge f
|
|
3.4580000E-01 9.99979286249E-01
|
|
Ge f
|
|
1.3230000E-01 9.99992074546E-01
|
|
end
|
|
basis "As_aug-cc-pvtz_pt_sf_lc" SPHERICAL
|
|
As s
|
|
8.4823396E+06 4.56436311003E-05 -1.46387843374E-05 5.72275650633E-06 -1.58831990029E-06
|
|
1.2701509E+06 1.61173127981E-04 -5.18451089656E-05 2.02742497846E-05 -5.62871999068E-06
|
|
2.8905696E+05 5.59514786019E-04 -1.80696412631E-04 7.07053512087E-05 -1.96219110774E-05
|
|
8.1879849E+04 1.80548777387E-03 -5.84493984540E-04 2.28736592359E-04 -6.35298728149E-05
|
|
2.6716564E+04 5.57823312770E-03 -1.81750421572E-03 7.12032451401E-04 -1.97563084928E-04
|
|
9.6475842E+03 1.61897878031E-02 -5.31049273167E-03 2.08150980967E-03 -5.78492585349E-04
|
|
3.7641195E+03 4.35779692832E-02 -1.46229700322E-02 5.75100353428E-03 -1.59583400363E-03
|
|
1.5615656E+03 1.05482747410E-01 -3.68309204644E-02 1.45516554814E-02 -4.05113374033E-03
|
|
6.8081467E+02 2.16113938271E-01 -8.32649302596E-02 3.33476076476E-02 -9.27036347551E-03
|
|
3.0924119E+02 3.33012051801E-01 -1.53842785747E-01 6.31236085845E-02 -1.76940277913E-02
|
|
1.4525736E+02 3.05101800196E-01 -1.98298090433E-01 8.56585385957E-02 -2.39899912640E-02
|
|
6.9739048E+01 1.12030152554E-01 -3.42432970765E-02 1.47641177582E-02 -4.48122215225E-03
|
|
3.1770325E+01 7.46403631977E-03 4.37529801751E-01 -2.62024233975E-01 7.82707491846E-02
|
|
1.5391757E+01 3.07469408243E-04 5.58606284021E-01 -5.01836045328E-01 1.55759994623E-01
|
|
7.3415260E+00 -1.43994495905E-04 1.55528269661E-01 -1.95429885494E-02 4.07909510371E-03
|
|
3.3237160E+00 2.04214300575E-05 4.99430776358E-03 7.22972696898E-01 -3.03636034992E-01
|
|
1.4858670E+00 -3.34591900009E-05 1.67741494192E-03 4.93677326748E-01 -3.70766506169E-01
|
|
4.2108600E-01 1.31867939704E-05 -3.58626511799E-04 2.89376195771E-02 3.11912262698E-01
|
|
2.1150000E-01 -8.54858010357E-06 2.28195434286E-04 -8.77556534729E-03 6.30862840807E-01
|
|
8.8974000E-02 2.35180470538E-06 -6.48210235571E-05 1.83213551465E-03 2.78147369764E-01
|
|
As s
|
|
4.2108600E-01 9.99991591613E-01
|
|
As s
|
|
8.8974000E-02 9.99998223272E-01
|
|
As s
|
|
3.3407000E-02 9.99999332889E-01
|
|
As p
|
|
7.4238614E+03 7.92788299395E-04 -3.11210823940E-04 6.87194170900E-05
|
|
1.7595166E+03 4.78396828825E-03 -1.89132796322E-03 4.18492487345E-04
|
|
5.7022916E+02 2.35131168253E-02 -9.37263213723E-03 2.07262817419E-03
|
|
2.1657997E+02 8.60057735196E-02 -3.52929391257E-02 7.84481061590E-03
|
|
9.0734252E+01 2.27658754114E-01 -9.73188808990E-02 2.16886343819E-02
|
|
4.0308791E+01 3.91796987752E-01 -1.79531173782E-01 4.05163483056E-02
|
|
1.8555502E+01 3.48933683037E-01 -1.41499100978E-01 3.08517814563E-02
|
|
8.3965430E+00 1.01825969202E-01 2.04327409442E-01 -5.62115909034E-02
|
|
3.7673670E+00 3.26887602888E-03 5.37678192792E-01 -1.51102655929E-01
|
|
1.6297010E+00 1.77371149789E-03 3.78600985019E-01 -1.18979558611E-01
|
|
5.6826300E-01 -4.25276531834E-04 4.53871362924E-02 2.17609106264E-01
|
|
2.2250300E-01 2.14186131550E-04 -4.67299760489E-03 5.48711217516E-01
|
|
8.0405000E-02 -7.00664356700E-05 1.70517950614E-03 3.97683490824E-01
|
|
As p
|
|
5.6826300E-01 9.99981088980E-01
|
|
As p
|
|
8.0405000E-02 9.99997323992E-01
|
|
As p
|
|
2.6799000E-02 9.99999108077E-01
|
|
As d
|
|
3.2101961E+02 1.77827756572E-03
|
|
9.6249305E+01 1.43336681053E-02
|
|
3.6644963E+01 6.27702908503E-02
|
|
1.5493965E+01 1.77524005383E-01
|
|
6.8911380E+00 3.19553864386E-01
|
|
3.0548310E+00 3.76080697627E-01
|
|
1.3142410E+00 2.77841563883E-01
|
|
5.1343000E-01 8.35192738468E-02
|
|
1.8770000E-01 2.53542186202E-03
|
|
As d
|
|
5.1343000E-01 9.99976079906E-01
|
|
As d
|
|
1.8770000E-01 9.99991254550E-01
|
|
As d
|
|
7.0000000E-02 9.99996738413E-01
|
|
As f
|
|
4.1580000E-01 9.99975093756E-01
|
|
As f
|
|
1.6900000E-01 9.99989876149E-01
|
|
end
|
|
basis "Se_aug-cc-pvtz_pt_sf_lc" SPHERICAL
|
|
Se s
|
|
9.5636000E+06 4.61249012702E-05 -1.48611264642E-05 5.86968357261E-06 -1.72363205242E-06
|
|
1.4321000E+06 1.59801439296E-04 -5.16404961385E-05 2.04010565246E-05 -5.99258636573E-06
|
|
3.2591000E+05 5.45377996737E-04 -1.76985374816E-04 6.99771078096E-05 -2.05469576767E-05
|
|
9.2312000E+04 1.73387146429E-03 -5.64020209842E-04 2.22968434300E-04 -6.55219988764E-05
|
|
3.0116000E+04 5.30255756093E-03 -1.73654870984E-03 6.87550530433E-04 -2.01844015859E-04
|
|
1.0872000E+04 1.52957053661E-02 -5.03952015938E-03 1.99500916112E-03 -5.86638821918E-04
|
|
4.2401000E+03 4.10844752420E-02 -1.38414200265E-02 5.50185746263E-03 -1.61530786065E-03
|
|
1.7584000E+03 9.97104955404E-02 -3.48501180221E-02 1.38983437190E-02 -4.09384242514E-03
|
|
7.6659000E+02 2.06263310417E-01 -7.92247934534E-02 3.20533360479E-02 -9.42741496980E-03
|
|
3.4843000E+02 3.25229169827E-01 -1.48055582319E-01 6.11745588389E-02 -1.81410759441E-02
|
|
1.6403000E+02 3.13057677125E-01 -1.98789684478E-01 8.65927644105E-02 -2.56621649467E-02
|
|
7.9142000E+01 1.28025771682E-01 -5.67202433851E-02 2.50424321339E-02 -7.82037237865E-03
|
|
3.5524000E+01 1.08768634062E-02 4.06637376469E-01 -2.41597947795E-01 7.63699128377E-02
|
|
1.7305000E+01 -3.14790924788E-04 5.69861290002E-01 -5.07121192112E-01 1.66651694137E-01
|
|
8.3784000E+00 1.49472852561E-04 1.81025429570E-01 -7.01149504549E-02 2.30798691000E-02
|
|
3.7405000E+00 -1.11706581040E-04 8.19294521209E-03 7.12720261045E-01 -3.18294608813E-01
|
|
1.6890000E+00 1.90654095141E-05 1.37210142758E-03 5.23892770015E-01 -4.10899925133E-01
|
|
5.0927000E-01 -1.09730461900E-05 -2.67195055570E-04 3.42761315225E-02 3.03352181326E-01
|
|
2.5520000E-01 7.80587313105E-06 1.49587471296E-04 -9.06384417423E-03 6.57982750852E-01
|
|
1.0651000E-01 -1.75523415500E-06 -4.70037854005E-05 1.90538660492E-03 2.77642835781E-01
|
|
Se s
|
|
5.0927000E-01 9.99989830823E-01
|
|
Se s
|
|
1.0651000E-01 9.99997873099E-01
|
|
Se s
|
|
3.9201000E-02 9.99999217188E-01
|
|
Se p
|
|
8.0043000E+03 8.02419872782E-04 -3.19621537163E-04 7.69991400977E-05
|
|
1.8969000E+03 4.75166335234E-03 -1.90588729232E-03 4.61231701133E-04
|
|
6.1471000E+02 2.32604235023E-02 -9.40951104170E-03 2.26893801608E-03
|
|
2.3350000E+02 8.50668881069E-02 -3.54142133234E-02 8.61501174736E-03
|
|
9.7856000E+01 2.25852367622E-01 -9.80037557024E-02 2.38099919358E-02
|
|
4.3514000E+01 3.90512806048E-01 -1.81591459075E-01 4.49771278161E-02
|
|
2.0063000E+01 3.50323067173E-01 -1.44711583751E-01 3.40281068354E-02
|
|
9.1127000E+00 1.04007217388E-01 2.03234548975E-01 -6.07247441834E-02
|
|
4.1063000E+00 3.57858551105E-03 5.41983712456E-01 -1.71691790639E-01
|
|
1.7949000E+00 1.72347990492E-03 3.76053295831E-01 -1.23714971782E-01
|
|
6.2432000E-01 -4.24014952550E-04 4.27028091959E-02 2.69874591033E-01
|
|
2.4615000E-01 2.05756984721E-04 -4.46087210045E-03 5.67376389475E-01
|
|
8.8917000E-02 -6.91604612437E-05 1.71381152471E-03 3.33870719807E-01
|
|
Se p
|
|
6.2432000E-01 9.99979223693E-01
|
|
Se p
|
|
8.8917000E-02 9.99997040704E-01
|
|
Se p
|
|
3.0251000E-02 9.99998993189E-01
|
|
Se d
|
|
3.6185000E+02 1.66488098706E-03
|
|
1.0855000E+02 1.35303002216E-02
|
|
4.1433000E+01 6.01694477664E-02
|
|
1.7579000E+01 1.73132617776E-01
|
|
7.8627000E+00 3.18150669928E-01
|
|
3.5180000E+00 3.79851517046E-01
|
|
1.5348000E+00 2.77312007755E-01
|
|
6.0813000E-01 7.91373888710E-02
|
|
2.2200000E-01 2.28905423917E-03
|
|
Se d
|
|
6.0813000E-01 9.99971668633E-01
|
|
Se d
|
|
2.2200000E-01 9.99989656511E-01
|
|
Se d
|
|
8.3700000E-02 9.99996100087E-01
|
|
Se f
|
|
4.6200000E-01 9.99972326817E-01
|
|
Se f
|
|
1.8800000E-01 9.99988738035E-01
|
|
end
|
|
basis "Br_aug-cc-pvtz_pt_sf_lc" SPHERICAL
|
|
Br s
|
|
1.0639000E+07 4.70496579461E-05 -1.52269240729E-05 6.07422905615E-06 -1.86699348471E-06
|
|
1.5934000E+06 1.60243268834E-04 -5.20171785043E-05 2.07540518698E-05 -6.38097074594E-06
|
|
3.6261000E+05 5.38438809279E-04 -1.75554312869E-04 7.01109065546E-05 -2.15478346522E-05
|
|
1.0270000E+05 1.68793414782E-03 -5.51709859509E-04 2.20261747678E-04 -6.77501815797E-05
|
|
3.3501000E+04 5.11060060500E-03 -1.68203121377E-03 6.72773000281E-04 -2.06732441449E-04
|
|
1.2093000E+04 1.46439018276E-02 -4.84704152715E-03 1.93758267756E-03 -5.96377264007E-04
|
|
4.7159000E+03 3.92116011748E-02 -1.32652699304E-02 5.32701022723E-03 -1.63702368424E-03
|
|
1.9556000E+03 9.52618573353E-02 -3.33621940533E-02 1.34294392666E-02 -4.14060261037E-03
|
|
8.5261000E+02 1.98445836582E-01 -7.61115179981E-02 3.10980303299E-02 -9.57344340589E-03
|
|
3.8767000E+02 3.18544238823E-01 -1.43559644472E-01 5.97685054463E-02 -1.85513779507E-02
|
|
1.8268000E+02 3.18783956187E-01 -1.98640157992E-01 8.72447043880E-02 -2.70659952391E-02
|
|
8.8245000E+01 1.41158203499E-01 -7.32107399326E-02 3.27392892261E-02 -1.06029695705E-02
|
|
3.9263000E+01 1.38788826343E-02 3.80750565015E-01 -2.25602364554E-01 7.47023489073E-02
|
|
1.9234000E+01 -8.39753223700E-04 5.76137002634E-01 -5.09369319376E-01 1.75322481696E-01
|
|
9.4057000E+00 3.96696922154E-04 2.03163441127E-01 -1.10237485721E-01 3.98166424069E-02
|
|
4.1601000E+00 -2.21901767879E-04 1.12005678049E-02 7.02139678162E-01 -3.30429996205E-01
|
|
1.8995000E+00 6.75367548143E-05 1.04148692490E-03 5.47293170661E-01 -4.45920670166E-01
|
|
6.0472000E-01 -3.36610989744E-05 -1.69473883242E-04 3.92534530572E-02 2.96277375633E-01
|
|
3.0114000E-01 2.19742008902E-05 7.11666719086E-05 -8.97063867276E-03 6.80833629514E-01
|
|
1.2515000E-01 -5.15498422149E-06 -3.09567091765E-05 1.94195516070E-03 2.78266556425E-01
|
|
Br s
|
|
6.0472000E-01 9.99987924991E-01
|
|
Br s
|
|
1.2515000E-01 9.99997500881E-01
|
|
Br s
|
|
4.1601000E-02 9.99999169263E-01
|
|
Br p
|
|
8.6765000E+03 8.04729686713E-04 -3.25054757109E-04 8.38435577971E-05
|
|
2.0559000E+03 4.66800608965E-03 -1.89811333816E-03 4.92212338150E-04
|
|
6.6623000E+02 2.27569889708E-02 -9.33622455280E-03 2.41002168695E-03
|
|
2.5310000E+02 8.32781793400E-02 -3.51353675761E-02 9.16170166117E-03
|
|
1.0612000E+02 2.22237930058E-01 -9.77904412558E-02 2.54374316831E-02
|
|
4.7242000E+01 3.87780475447E-01 -1.82686109527E-01 4.85650054129E-02
|
|
2.1825000E+01 3.53455267777E-01 -1.49870136029E-01 3.76939164755E-02
|
|
9.9684000E+00 1.08524688140E-01 1.95940300670E-01 -6.30857301060E-02
|
|
4.5171000E+00 4.22747711439E-03 5.43365368921E-01 -1.87896077870E-01
|
|
1.9982000E+00 1.69576537952E-03 3.79130184651E-01 -1.31854683337E-01
|
|
7.0988000E-01 -4.28609030995E-04 4.33947806787E-02 2.97723845268E-01
|
|
2.8145000E-01 1.98056529535E-04 -4.03664791140E-03 5.72346382585E-01
|
|
1.0204000E-01 -6.89770731596E-05 1.71244160006E-03 3.06362658945E-01
|
|
Br p
|
|
7.0988000E-01 9.99976376772E-01
|
|
Br p
|
|
1.0204000E-01 9.99996603958E-01
|
|
Br p
|
|
3.5142000E-02 9.99998830408E-01
|
|
Br d
|
|
4.0383000E+02 1.57820799030E-03
|
|
1.2117000E+02 1.29051688602E-02
|
|
4.6345000E+01 5.81342981200E-02
|
|
1.9721000E+01 1.69694833491E-01
|
|
8.8624000E+00 3.17171495103E-01
|
|
3.9962000E+00 3.83075011470E-01
|
|
1.7636000E+00 2.76410256879E-01
|
|
7.0619000E-01 7.53591944471E-02
|
|
2.6390000E-01 2.07170380031E-03
|
|
Br d
|
|
7.0619000E-01 9.99967101072E-01
|
|
Br d
|
|
2.6390000E-01 9.99987704426E-01
|
|
Br d
|
|
1.0470000E-01 9.99995121640E-01
|
|
Br f
|
|
5.5150000E-01 9.99966966861E-01
|
|
Br f
|
|
2.5800000E-01 9.99984545106E-01
|
|
end
|
|
basis "Kr_aug-cc-pvtz_pt_sf_lc" SPHERICAL
|
|
Kr s
|
|
1.1718113E+07 4.83121548228E-05 -1.57038916478E-05 6.32449283501E-06 -2.01908740371E-06
|
|
1.7546044E+06 1.62065080249E-04 -5.28416405357E-05 2.12842990971E-05 -6.79706466481E-06
|
|
3.9928132E+05 5.36702444407E-04 -1.75789254008E-04 7.08820856195E-05 -2.26275301286E-05
|
|
1.1308457E+05 1.66002715510E-03 -5.45157996168E-04 2.19722859283E-04 -7.01988669818E-05
|
|
3.6885925E+04 4.97768037910E-03 -1.64628340322E-03 6.64905567095E-04 -2.12219734077E-04
|
|
1.3312209E+04 1.41705072115E-02 -4.71239655405E-03 1.90159793102E-03 -6.07953589335E-04
|
|
5.1899883E+03 3.78215964080E-02 -1.28498277374E-02 5.21081161801E-03 -1.66326358225E-03
|
|
2.1516597E+03 9.18908614299E-02 -3.22698569619E-02 1.31087756051E-02 -4.19820968334E-03
|
|
9.3803251E+02 1.92366193988E-01 -7.37736427811E-02 3.04297488111E-02 -9.73003210093E-03
|
|
4.2655732E+02 3.13006324958E-01 -1.40144342646E-01 5.88076318042E-02 -1.89593934295E-02
|
|
2.0106660E+02 3.22811035624E-01 -1.98252804321E-01 8.77914532422E-02 -2.82927630247E-02
|
|
9.7097605E+01 1.51641399066E-01 -8.53539360087E-02 3.85554829130E-02 -1.29141144794E-02
|
|
4.2998724E+01 1.64510208369E-02 3.59443624881E-01 -2.13133498546E-01 7.33882667234E-02
|
|
2.1177075E+01 -1.25865143578E-03 5.79358823684E-01 -5.10324462993E-01 1.82579126544E-01
|
|
1.0426752E+01 5.93355564231E-04 2.22019532132E-01 -1.42489543867E-01 5.45336234895E-02
|
|
4.5850080E+00 -3.10728275521E-04 1.39172049054E-02 6.92532383086E-01 -3.41122171828E-01
|
|
2.1176030E+00 1.10227792426E-04 7.20648380501E-04 5.65418556212E-01 -4.76701929302E-01
|
|
7.0705700E-01 -5.35025020825E-05 -8.18002797838E-05 4.38844683437E-02 2.91280166396E-01
|
|
3.4922500E-01 3.33593155538E-05 2.89922809230E-06 -8.60561171750E-03 7.00129330409E-01
|
|
1.4482100E-01 -7.80003397736E-06 -1.84134956996E-05 1.95453710325E-03 2.79038051779E-01
|
|
Kr s
|
|
7.0705700E-01 9.99985881691E-01
|
|
Kr s
|
|
1.4482100E-01 9.99997108078E-01
|
|
Kr s
|
|
5.1985000E-02 9.99998961904E-01
|
|
Kr p
|
|
9.3663090E+03 8.10101714505E-04 -3.31725968832E-04 8.98615332647E-05
|
|
2.2195543E+03 4.60230806371E-03 -1.89663034146E-03 5.16749749374E-04
|
|
7.1945288E+02 2.23221957238E-02 -9.28483493819E-03 2.51695812567E-03
|
|
2.7346446E+02 8.16405387468E-02 -3.48985814365E-02 9.56394444075E-03
|
|
1.1475225E+02 2.18759374003E-01 -9.75819708292E-02 2.66636905355E-02
|
|
5.1155569E+01 3.84925939064E-01 -1.83670965527E-01 5.13709074886E-02
|
|
2.3682676E+01 3.56323945560E-01 -1.54882997400E-01 4.09435791395E-02
|
|
1.0875484E+01 1.13031248141E-01 1.88681658605E-01 -6.44089014229E-02
|
|
4.9551310E+00 4.91487546843E-03 5.44518773390E-01 -2.01169904371E-01
|
|
2.2172670E+00 1.66360266068E-03 3.82537737652E-01 -1.38997718579E-01
|
|
8.0641000E-01 -4.25838651022E-04 4.42018242783E-02 3.16398161971E-01
|
|
3.2215400E-01 2.04754319728E-04 -4.43823397405E-03 5.72477469907E-01
|
|
1.1761900E-01 -6.21631603347E-05 1.29875491429E-03 2.92149293131E-01
|
|
Kr p
|
|
8.0641000E-01 9.99973164942E-01
|
|
Kr p
|
|
1.1761900E-01 9.99996085477E-01
|
|
Kr p
|
|
4.0033000E-02 9.99998667627E-01
|
|
Kr d
|
|
4.4616133E+02 1.51552869202E-03
|
|
1.3396477E+02 1.24326689802E-02
|
|
5.1345907E+01 5.65532536926E-02
|
|
2.1916906E+01 1.66911553795E-01
|
|
9.8937250E+00 3.16320087135E-01
|
|
4.4925270E+00 3.85767708417E-01
|
|
2.0022930E+00 2.75372736509E-01
|
|
8.0840900E-01 7.22160958377E-02
|
|
3.0060000E-01 1.89837739687E-03
|
|
Kr d
|
|
8.0840900E-01 9.99962340032E-01
|
|
Kr d
|
|
3.0060000E-01 9.99985994639E-01
|
|
Kr d
|
|
1.2570000E-01 9.99994143204E-01
|
|
Kr f
|
|
6.6220000E-01 9.99960337720E-01
|
|
Kr f
|
|
3.2800000E-01 9.99980352371E-01
|
|
end
|