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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.
709 lines
31 KiB
Text
709 lines
31 KiB
Text
# $Id$
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basis "H_aug-cc-pvdz_pt_sf_lc" SPHERICAL
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H s
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1.3010000E+01 1.96890512305E-02
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1.9620000E+00 1.37985789892E-01
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4.4460000E-01 4.78150708254E-01
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1.2200000E-01 5.01221958354E-01
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H s
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1.2200000E-01 9.99997563783E-01
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H s
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2.9740000E-02 9.99999406116E-01
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H p
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7.2700000E-01 9.99975807132E-01
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H p
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1.4100000E-01 9.99995307345E-01
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end
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basis "He_aug-cc-pvdz_pt_sf_lc" SPHERICAL
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He s
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3.8360000E+01 2.38241341412E-02
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5.7700000E+00 1.54915126461E-01
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1.2400000E+00 4.69986809487E-01
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2.9760000E-01 5.12984303285E-01
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He s
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2.9760000E-01 9.99994057342E-01
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He s
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7.2550000E-02 9.99998551242E-01
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He p
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1.2750000E+00 9.99957575222E-01
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He p
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2.4730000E-01 9.99991769709E-01
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end
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basis "B_aug-cc-pvdz_pt_sf_lc" SPHERICAL
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B s
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4.5700000E+03 7.08624094642E-04 -1.41988726655E-04
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6.8590000E+02 5.39029917135E-03 -1.10560166962E-03
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1.5650000E+02 2.72235069408E-02 -5.46480816338E-03
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4.4470000E+01 1.01522291390E-01 -2.19618585454E-02
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1.4480000E+01 2.72153103380E-01 -5.97927406782E-02
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5.1310000E+00 4.48265866652E-01 -1.38800018344E-01
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1.8980000E+00 2.89864474961E-01 -1.31206881431E-01
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3.3290000E-01 1.43007712174E-02 5.39970282481E-01
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1.0430000E-01 -3.48002060298E-03 5.80274643128E-01
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B s
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1.0430000E-01 9.99997917230E-01
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B s
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3.1050000E-02 9.99999379957E-01
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B p
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6.0010000E+00 3.54971639059E-02
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1.2410000E+00 1.98047831400E-01
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3.3640000E-01 5.05133459963E-01
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9.5380000E-02 4.79607692557E-01
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B p
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9.5380000E-02 9.99996825609E-01
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B p
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2.3780000E-02 9.99999208555E-01
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B d
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3.4300000E-01 9.99984019340E-01
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B d
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9.0400000E-02 9.99995787915E-01
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end
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basis "C_aug-cc-pvdz_pt_sf_lc" SPHERICAL
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C s
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6.6650000E+03 7.10626311360E-04 -1.50499715782E-04
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1.0000000E+03 5.38301675943E-03 -1.16966482783E-03
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2.2800000E+02 2.72077405452E-02 -5.76947142683E-03
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6.4710000E+01 1.01933455518E-01 -2.34388965825E-02
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2.1060000E+01 2.74890583610E-01 -6.41417285776E-02
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7.4950000E+00 4.48410549921E-01 -1.50518818732E-01
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2.7970000E+00 2.84656462766E-01 -1.26950408712E-01
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5.2150000E-01 1.51011718035E-02 5.48334541383E-01
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1.5960000E-01 -3.16480175465E-03 5.76861587543E-01
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C s
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1.5960000E-01 9.99996812962E-01
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C s
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4.6900000E-02 9.99999063446E-01
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C p
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9.4390000E+00 3.79076550736E-02
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2.0020000E+00 2.08599622725E-01
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5.4560000E-01 4.96998187231E-01
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1.5170000E-01 4.82537413473E-01
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C p
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1.5170000E-01 9.99994951245E-01
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C p
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4.0410000E-02 9.99998655080E-01
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C d
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5.5000000E-01 9.99974376394E-01
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C d
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1.5100000E-01 9.99992964436E-01
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end
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basis "N_aug-cc-pvdz_pt_sf_lc" SPHERICAL
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N s
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9.0460000E+03 7.25145873392E-04 -1.59166227313E-04
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1.3570000E+03 5.46388441317E-03 -1.23188998096E-03
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3.0930000E+02 2.75877546165E-02 -6.06268343099E-03
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8.7730000E+01 1.03510395245E-01 -2.47622351106E-02
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2.8560000E+01 2.78935099229E-01 -6.78084106336E-02
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1.0210000E+01 4.48356589559E-01 -1.59128088096E-01
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3.8380000E+00 2.77636090096E-01 -1.21378867004E-01
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7.4660000E-01 1.52503226456E-02 5.56067038939E-01
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2.2480000E-01 -2.81636824958E-03 5.72110198993E-01
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N s
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2.2480000E-01 9.99995511021E-01
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N s
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6.1240000E-02 9.99998777091E-01
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N p
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1.3550000E+01 3.96572592012E-02
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2.9170000E+00 2.16048634607E-01
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7.9730000E-01 4.92444318950E-01
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2.1850000E-01 4.83341807245E-01
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N p
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2.1850000E-01 9.99992728152E-01
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N p
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5.6110000E-02 9.99998132560E-01
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N d
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8.1700000E-01 9.99961939901E-01
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N d
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2.3000000E-01 9.99989283795E-01
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end
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basis "O_aug-cc-pvdz_pt_sf_lc" SPHERICAL
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O s
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1.1720000E+04 7.44044680157E-04 -1.67721663938E-04
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1.7590000E+03 5.56870462130E-03 -1.28952465760E-03
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4.0080000E+02 2.80763828518E-02 -6.33916230689E-03
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1.1370000E+02 1.05191790218E-01 -2.58933434608E-02
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3.7030000E+01 2.83329917867E-01 -7.11471075413E-02
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1.3270000E+01 4.48337980954E-01 -1.65833473039E-01
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5.0250000E+00 2.70266898852E-01 -1.16110339415E-01
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1.0130000E+00 1.53634765310E-02 5.60081019117E-01
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3.0230000E-01 -2.56497431972E-03 5.69945620854E-01
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O s
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3.0230000E-01 9.99993963493E-01
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O s
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7.8960000E-02 9.99998423241E-01
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O p
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1.7700000E+01 4.30553387768E-02
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3.8540000E+00 2.28715136176E-01
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1.0460000E+00 5.04977579175E-01
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2.7530000E-01 4.64951562012E-01
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O p
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2.7530000E-01 9.99990837899E-01
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O p
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6.8560000E-02 9.99997718208E-01
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O d
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1.1850000E+00 9.99944801756E-01
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O d
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3.3200000E-01 9.99984531795E-01
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end
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basis "F_aug-cc-pvdz_pt_sf_lc" SPHERICAL
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F s
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1.4710000E+04 7.64041844848E-04 -1.75660719334E-04
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2.2070000E+03 5.67912060352E-03 -1.34120504604E-03
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5.0280000E+02 2.85737590230E-02 -6.58262639787E-03
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1.4260000E+02 1.06943856605E-01 -2.68885010026E-02
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4.6470000E+01 2.87148379689E-01 -7.39092294669E-02
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1.6700000E+01 4.48100813786E-01 -1.71021669095E-01
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6.3560000E+00 2.63929442395E-01 -1.11164129317E-01
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1.3160000E+00 1.52592050620E-02 5.64366326198E-01
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3.8970000E-01 -2.31847094386E-03 5.66917048313E-01
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F s
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3.8970000E-01 9.99992218312E-01
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F s
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9.8630000E-02 9.99998030453E-01
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F p
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2.2670000E+01 4.50190606554E-02
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4.9770000E+00 2.35800504383E-01
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1.3470000E+00 5.08365264512E-01
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3.4710000E-01 4.58133605228E-01
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F p
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3.4710000E-01 9.99988448517E-01
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F p
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8.5020000E-02 9.99997170400E-01
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F d
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1.6400000E+00 9.99923616397E-01
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F d
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4.6400000E-01 9.99978382518E-01
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end
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basis "Ne_aug-cc-pvdz_pt_sf_lc" SPHERICAL
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Ne s
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1.7880000E+04 7.91672083591E-04 -1.84821784270E-04
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2.6830000E+03 5.83511110928E-03 -1.39927420613E-03
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6.1150000E+02 2.92671412623E-02 -6.84911567586E-03
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1.7350000E+02 1.09164230035E-01 -2.79168440531E-02
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5.6640000E+01 2.91313280662E-01 -7.64923096647E-02
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2.0420000E+01 4.47629639489E-01 -1.75521390211E-01
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7.8100000E+00 2.57012426221E-01 -1.05553883649E-01
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1.6530000E+00 1.49749858832E-02 5.68955135823E-01
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4.8690000E-01 -2.08490364695E-03 5.62894255124E-01
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Ne s
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4.8690000E-01 9.99990277487E-01
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Ne s
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1.2300000E-01 9.99997543814E-01
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Ne p
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2.8390000E+01 4.62752350879E-02
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6.2700000E+00 2.40302355743E-01
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1.6950000E+00 5.08559996750E-01
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4.3170000E-01 4.55643503393E-01
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Ne p
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4.3170000E-01 9.99985633252E-01
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Ne p
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1.0640000E-01 9.99996458853E-01
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Ne d
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2.2020000E+00 9.99897455801E-01
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Ne d
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6.3100000E-01 9.99970603345E-01
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end
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basis "Al_aug-cc-pvdz_pt_sf_lc" SPHERICAL
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Al s
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6.4150000E+04 3.42315835732E-04 -8.98513959968E-05 2.07481404513E-05
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9.6170000E+03 2.40349324969E-03 -6.24977457479E-04 1.44199756855E-04
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2.1890000E+03 1.20395199778E-02 -3.20314507440E-03 7.40449285892E-04
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6.2050000E+02 4.75140032334E-02 -1.25849424601E-02 2.90755427814E-03
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2.0270000E+02 1.47341027306E-01 -4.25101870312E-02 9.88752858950E-03
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7.3150000E+01 3.30568606419E-01 -1.03878367052E-01 2.43195151120E-02
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2.8550000E+01 4.14359126375E-01 -1.96402642475E-01 4.74680989979E-02
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1.1770000E+01 1.87888599298E-01 -8.01627398120E-02 1.97229666614E-02
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3.3000000E+00 1.14793717936E-02 5.44074954043E-01 -1.60334684580E-01
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1.1730000E+00 -1.26996783454E-03 5.74934326191E-01 -3.09550407958E-01
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1.7520000E-01 4.21764344183E-04 2.82452613572E-02 6.24061354192E-01
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6.4730000E-02 -1.97359010054E-04 -9.33752656424E-03 5.16922647073E-01
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Al s
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6.4730000E-02 9.99998707399E-01
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Al s
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2.3100000E-02 9.99999538711E-01
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Al p
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2.5880000E+02 4.19522738343E-03 -7.70560894618E-04
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6.0890000E+01 3.09505795228E-02 -5.50338317424E-03
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1.9140000E+01 1.29556540254E-01 -2.45966794262E-02
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6.8810000E+00 3.20938499844E-01 -5.81756110214E-02
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2.5740000E+00 4.53468030326E-01 -9.82324532360E-02
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9.5720000E-01 2.74782215482E-01 -2.57996013228E-02
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2.0990000E-01 1.91079248290E-02 4.63378486624E-01
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5.9860000E-02 -3.13442419589E-03 6.49391217602E-01
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Al p
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5.9860000E-02 9.99998007755E-01
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Al p
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1.5300000E-02 9.99999490785E-01
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Al d
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1.8900000E-01 9.99991193983E-01
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Al d
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5.3500000E-02 9.99997507205E-01
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end
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basis "Si_aug-cc-pvdz_pt_sf_lc" SPHERICAL
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Si s
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7.8860000E+04 3.28460619270E-04 -8.83445660975E-05 2.26424968980E-05
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1.1820000E+04 2.26736788361E-03 -6.04293572238E-04 1.55078614510E-04
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2.6920000E+03 1.12897476248E-02 -3.07710109223E-03 7.88641842217E-04
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7.6340000E+02 4.45498868927E-02 -1.20817070862E-02 3.10875966171E-03
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2.4960000E+02 1.38862459693E-01 -4.09104072945E-02 1.05356693174E-02
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9.0280000E+01 3.17079205610E-01 -1.01223576059E-01 2.64750797141E-02
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3.5290000E+01 4.16946792112E-01 -1.96745671235E-01 5.24551161316E-02
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1.4510000E+01 2.08495365624E-01 -9.90639412473E-02 2.83140224054E-02
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4.0530000E+00 1.43332479363E-02 5.31036261370E-01 -1.80495229528E-01
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1.4820000E+00 -2.01043708860E-03 5.88624542881E-01 -3.44369899791E-01
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2.5170000E-01 6.17140435091E-04 3.25072018468E-02 6.30122849368E-01
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9.2430000E-02 -2.79645945308E-04 -9.50228520295E-03 5.30740469762E-01
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Si s
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9.2430000E-02 9.99998154260E-01
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Si s
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9.2430000E-02 9.99998154260E-01
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Si p
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3.1590000E+02 4.07541100046E-03 -8.86999143000E-04
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7.4420000E+01 3.02046166468E-02 -6.32590378237E-03
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2.3480000E+01 1.27720899290E-01 -2.88519471489E-02
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8.4880000E+00 3.21115521271E-01 -6.88069998765E-02
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3.2170000E+00 4.54998163106E-01 -1.19707553846E-01
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1.2290000E+00 2.68130622543E-01 -1.65023816243E-02
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2.9640000E-01 1.89187114836E-02 4.97352657947E-01
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8.7680000E-02 -2.49872286492E-03 6.11467806975E-01
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Si p
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8.7680000E-02 9.99997081872E-01
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Si p
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2.5000000E-02 9.99999167951E-01
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Si d
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2.7500000E-01 9.99987187294E-01
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Si d
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8.2300000E-02 9.99996165317E-01
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end
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basis "P_aug-cc-pvdz_pt_sf_lc" SPHERICAL
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P s
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9.4840000E+04 3.20055913537E-04 -8.78886839483E-05 2.41762656042E-05
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1.4220000E+04 2.17116771966E-03 -5.91025447381E-04 1.63030375980E-04
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3.2360000E+03 1.07655969891E-02 -2.99503712112E-03 8.23205020395E-04
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9.1710000E+02 4.24648908002E-02 -1.17555400744E-02 3.25447678539E-03
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2.9950000E+02 1.33374934693E-01 -4.00104490777E-02 1.10401285013E-02
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1.0810000E+02 3.09240616659E-01 -1.00375430412E-01 2.83097338710E-02
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4.2180000E+01 4.18844356904E-01 -1.98303817723E-01 5.65453718871E-02
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1.7280000E+01 2.20815732144E-01 -1.11008805077E-01 3.49060718446E-02
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4.8580000E+00 1.61893635210E-02 5.23298801411E-01 -1.96981030781E-01
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1.8180000E+00 -2.50570620496E-03 5.96389228996E-01 -3.69163674639E-01
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3.3720000E-01 7.38444490459E-04 3.58787035813E-02 6.34631283649E-01
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1.2320000E-01 -3.26622275346E-04 -9.43393362817E-03 5.41770794038E-01
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P s
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1.2320000E-01 9.99997539820E-01
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P s
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4.1700000E-02 9.99999167286E-01
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P p
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3.7050000E+02 4.12563538055E-03 -9.99650984800E-04
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8.7330000E+01 3.06355593925E-02 -7.14760112518E-03
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2.7590000E+01 1.30166149241E-01 -3.28301590842E-02
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1.0000000E+01 3.27795276208E-01 -7.86900915338E-02
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3.8250000E+00 4.56389760778E-01 -1.35992769418E-01
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1.4940000E+00 2.52501524560E-01 -2.56448288522E-03
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3.9210000E-01 1.72506952451E-02 5.15928896212E-01
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1.1860000E-01 -1.57702249968E-03 5.87733076454E-01
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P p
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1.1860000E-01 9.99996052828E-01
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P p
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3.4300000E-02 9.99998858431E-01
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P d
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3.7300000E-01 9.99982621748E-01
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P d
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1.1300000E-01 9.99994734924E-01
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end
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basis "S_aug-cc-pvdz_pt_sf_lc" SPHERICAL
|
|
S s
|
|
1.1080000E+05 3.19936348620E-04 -8.94394589582E-05 2.59431502448E-05
|
|
1.6610000E+04 2.13202166679E-03 -5.91127019658E-04 1.72108554167E-04
|
|
3.7810000E+03 1.05102367684E-02 -2.97635448946E-03 8.62178796520E-04
|
|
1.0710000E+03 4.14029219240E-02 -1.16722581193E-02 3.41313132662E-03
|
|
3.4980000E+02 1.30186754717E-01 -3.97050106798E-02 1.15403455533E-02
|
|
1.2630000E+02 3.04190232236E-01 -1.00363669886E-01 2.99483484744E-02
|
|
4.9260000E+01 4.19430943361E-01 -2.00127185554E-01 6.00691404043E-02
|
|
2.0160000E+01 2.28372897014E-01 -1.18919275328E-01 4.00562236059E-02
|
|
5.7200000E+00 1.76337870783E-02 5.18640277700E-01 -2.11179318892E-01
|
|
2.1820000E+00 -2.92731931410E-03 6.00830234627E-01 -3.88569327240E-01
|
|
4.3270000E-01 8.36169490415E-04 3.86148555111E-02 6.40413176017E-01
|
|
1.5700000E-01 -3.62218834345E-04 -9.20533100424E-03 5.49328262944E-01
|
|
S s
|
|
1.5700000E-01 9.99996864880E-01
|
|
S s
|
|
5.0700000E-02 9.99998987564E-01
|
|
S p
|
|
3.9970000E+02 4.69402459340E-03 -1.21921955572E-03
|
|
9.4190000E+01 3.46552519697E-02 -8.77869453473E-03
|
|
2.9750000E+01 1.45001790077E-01 -3.93101693674E-02
|
|
1.0770000E+01 3.54132446636E-01 -9.33656671719E-02
|
|
4.1190000E+00 4.58343360963E-01 -1.48045682260E-01
|
|
1.6250000E+00 2.05790080710E-01 3.22716704717E-02
|
|
4.7260000E-01 1.04264839070E-02 5.56310478799E-01
|
|
1.4070000E-01 1.55596951635E-04 5.39057591230E-01
|
|
S p
|
|
1.4070000E-01 9.99995317329E-01
|
|
S p
|
|
3.9900000E-02 9.99998672054E-01
|
|
S d
|
|
4.7900000E-01 9.99977683762E-01
|
|
S d
|
|
1.5200000E-01 9.99992917845E-01
|
|
end
|
|
basis "Cl_aug-cc-pvdz_pt_sf_lc" SPHERICAL
|
|
Cl s
|
|
1.2790000E+05 3.21762518980E-04 -9.13632947973E-05 2.76014755876E-05
|
|
1.9170000E+04 2.10691664557E-03 -5.93588447563E-04 1.80130188467E-04
|
|
4.3630000E+03 1.03194835635E-02 -2.96823345659E-03 8.95156908679E-04
|
|
1.2360000E+03 4.05512835598E-02 -1.16147876236E-02 3.54182095322E-03
|
|
4.0360000E+02 1.27719978492E-01 -3.95274329825E-02 1.19561212723E-02
|
|
1.4570000E+02 3.00190036893E-01 -1.00481429338E-01 3.13091632942E-02
|
|
5.6810000E+01 4.19674430650E-01 -2.01859867391E-01 6.30330270936E-02
|
|
2.3230000E+01 2.34424987781E-01 -1.25234422085E-01 4.44441984312E-02
|
|
6.6440000E+00 1.88352829862E-02 5.15739285613E-01 -2.23540610987E-01
|
|
2.5750000E+00 -3.28775857965E-03 6.03510358603E-01 -4.03314477019E-01
|
|
5.3710000E-01 9.12874863116E-04 4.09602147625E-02 6.45616794694E-01
|
|
1.9380000E-01 -3.89307826872E-04 -8.96675250372E-03 5.54970756181E-01
|
|
Cl s
|
|
1.9380000E-01 9.99996130040E-01
|
|
Cl s
|
|
6.0800000E-02 9.99998785877E-01
|
|
Cl p
|
|
4.1760000E+02 5.53459712650E-03 -1.51051925502E-03
|
|
9.8330000E+01 4.04436373508E-02 -1.09499218645E-02
|
|
3.1040000E+01 1.65565708665E-01 -4.72615947665E-02
|
|
1.1190000E+01 3.87498939340E-01 -1.11030540685E-01
|
|
4.2490000E+00 4.56125253352E-01 -1.52777066030E-01
|
|
1.6240000E+00 1.51056020277E-01 9.02560994145E-02
|
|
5.3220000E-01 1.85174296485E-03 5.79085235394E-01
|
|
1.6200000E-01 1.87180205443E-03 4.83111510516E-01
|
|
Cl p
|
|
1.6200000E-01 9.99994608459E-01
|
|
Cl p
|
|
4.6600000E-02 9.99998449067E-01
|
|
Cl d
|
|
6.0000000E-01 9.99972047333E-01
|
|
Cl d
|
|
1.9600000E-01 9.99990867850E-01
|
|
end
|
|
basis "Ar_aug-cc-pvdz_pt_sf_lc" SPHERICAL
|
|
Ar s
|
|
1.4570000E+05 3.26390251134E-04 -9.39592316230E-05 2.93212702727E-05
|
|
2.1840000E+04 2.09744652870E-03 -5.99325842633E-04 1.87969972555E-04
|
|
4.9720000E+03 1.02079943305E-02 -2.97695464016E-03 9.27072923682E-04
|
|
1.4080000E+03 4.00056345982E-02 -1.16209656257E-02 3.66420506731E-03
|
|
4.5970000E+02 1.26087285451E-01 -3.95416819795E-02 1.23469656163E-02
|
|
1.6590000E+02 2.97461037893E-01 -1.00904844658E-01 3.25473582151E-02
|
|
6.4690000E+01 4.19624296303E-01 -2.03640392209E-01 6.56361222051E-02
|
|
2.6440000E+01 2.38551651712E-01 -1.29838713175E-01 4.80621219430E-02
|
|
7.6280000E+00 1.96759504719E-02 5.14420856947E-01 -2.34800783568E-01
|
|
2.9960000E+00 -3.53714738388E-03 6.04682956387E-01 -4.14511177472E-01
|
|
6.5040000E-01 9.55242837943E-04 4.29238695765E-02 6.50370645759E-01
|
|
2.3370000E-01 -4.02989865588E-04 -8.71176811923E-03 5.59196165757E-01
|
|
Ar s
|
|
2.3370000E-01 9.99995333304E-01
|
|
Ar s
|
|
7.0900000E-02 9.99998584190E-01
|
|
Ar p
|
|
4.5370000E+02 6.03302142849E-03 -1.69914409293E-03
|
|
1.0680000E+02 4.37764524646E-02 -1.23852030656E-02
|
|
3.3730000E+01 1.77659544220E-01 -5.23906739884E-02
|
|
1.2130000E+01 4.07015405069E-01 -1.23739205190E-01
|
|
4.5940000E+00 4.51344993808E-01 -1.50893028483E-01
|
|
1.6780000E+00 1.22201089834E-01 1.43377445454E-01
|
|
5.9090000E-01 -4.39794930201E-03 5.84003407972E-01
|
|
1.8520000E-01 2.03284981911E-03 4.37297936041E-01
|
|
Ar p
|
|
1.8520000E-01 9.99993836364E-01
|
|
Ar p
|
|
5.3300000E-02 9.99998226081E-01
|
|
Ar d
|
|
7.3800000E-01 9.99965619435E-01
|
|
Ar d
|
|
2.4000000E-01 9.99988817902E-01
|
|
end
|
|
basis "Ga_aug-cc-pvdz_pt_sf_lc" SPHERICAL
|
|
Ga s
|
|
4.8513000E+05 4.68692137852E-04 -1.49833971471E-04 5.73510522648E-05 -1.34452524172E-05
|
|
7.2719000E+04 2.35729179130E-03 -7.51952732681E-04 2.88988963318E-04 -6.77999523993E-05
|
|
1.6552000E+04 1.02758399473E-02 -3.34007220968E-03 1.27698784838E-03 -2.99283371818E-04
|
|
4.6878000E+03 3.79736347730E-02 -1.23271438160E-02 4.76556097180E-03 -1.11911673186E-03
|
|
1.5291000E+03 1.17167531111E-01 -4.08364693852E-02 1.56810464969E-02 -3.67649105743E-03
|
|
5.5181000E+02 2.79061221312E-01 -1.05016339936E-01 4.16551634308E-02 -9.81839296441E-03
|
|
2.1518000E+02 4.14829750931E-01 -2.16909592146E-01 8.68193330950E-02 -2.04574058315E-02
|
|
8.8174000E+01 2.63485386392E-01 -1.56263063399E-01 7.15638519828E-02 -1.72359484553E-02
|
|
2.7154000E+01 2.67639077983E-02 5.08581241702E-01 -3.16554533970E-01 7.94339113432E-02
|
|
1.1503000E+01 -5.91721316942E-03 6.05392418299E-01 -5.01485543140E-01 1.30814888790E-01
|
|
3.3018000E+00 1.93004492373E-03 6.29123093695E-02 6.23644831083E-01 -2.05618959501E-01
|
|
1.3314000E+00 -8.68955576060E-04 -1.11208100484E-02 6.38257615460E-01 -3.39760644702E-01
|
|
1.9316000E-01 2.13059448790E-04 2.51398174294E-03 2.40437657102E-02 6.69001166629E-01
|
|
7.0895000E-02 -9.96060307481E-05 -1.15585987727E-03 -8.05539886335E-03 4.79801200745E-01
|
|
Ga s
|
|
7.0895000E-02 9.99998584290E-01
|
|
Ga s
|
|
2.4348000E-02 9.99999513790E-01
|
|
Ga p
|
|
3.2486000E+03 2.07109598764E-03 -7.92525853006E-04 1.30930004193E-04
|
|
7.6997000E+02 1.41040689717E-02 -5.41841019803E-03 8.81280952389E-04
|
|
2.4820000E+02 6.64556869228E-02 -2.62205983924E-02 4.35907893913E-03
|
|
9.3364000E+01 2.10209864755E-01 -8.60633518085E-02 1.40308012096E-02
|
|
3.8251000E+01 4.09755395697E-01 -1.80875022637E-01 3.07646181526E-02
|
|
1.6422000E+01 3.86950443187E-01 -1.54103019286E-01 2.34418695879E-02
|
|
6.7918000E+00 1.00353401894E-01 2.42701364430E-01 -4.37878030548E-02
|
|
2.8336000E+00 -7.05528136864E-04 5.82534138410E-01 -1.29351181973E-01
|
|
1.1062000E+00 2.02377783476E-03 3.29054843821E-01 -4.51864273684E-02
|
|
2.2250000E-01 -3.11139777176E-04 1.66070086408E-02 4.58976862825E-01
|
|
6.1772000E-02 1.12528463833E-04 -3.04941964306E-03 6.62388473661E-01
|
|
Ga p
|
|
6.1772000E-02 9.99997944121E-01
|
|
Ga p
|
|
1.5164000E-02 9.99999495312E-01
|
|
Ga d
|
|
6.5337000E+01 2.74797934113E-02
|
|
1.8497000E+01 1.50323789080E-01
|
|
6.3150000E+00 3.71783846181E-01
|
|
2.1635000E+00 4.76682148879E-01
|
|
6.6675000E-01 2.88863626905E-01
|
|
1.8840000E-01 3.10920798348E-02
|
|
Ga d
|
|
1.8840000E-01 9.99991221937E-01
|
|
Ga d
|
|
5.3700000E-02 9.99997497886E-01
|
|
end
|
|
basis "Ge_aug-cc-pvdz_pt_sf_lc" SPHERICAL
|
|
Ge s
|
|
5.2180000E+05 4.83459319522E-04 -1.55335762086E-04 6.00854517853E-05 -1.55076354680E-05
|
|
7.8214000E+04 2.38701256044E-03 -7.65652490431E-04 2.97271082665E-04 -7.67583569947E-05
|
|
1.7803000E+04 1.03043159506E-02 -3.36752376979E-03 1.30147766602E-03 -3.35878301392E-04
|
|
5.0419000E+03 3.78602010879E-02 -1.23607280273E-02 4.82659916868E-03 -1.24718868431E-03
|
|
1.6445000E+03 1.16513081228E-01 -4.08151591178E-02 1.58484747742E-02 -4.09300320620E-03
|
|
5.9343000E+02 2.77526963218E-01 -1.04931529306E-01 4.20246004987E-02 -1.08962524769E-02
|
|
2.3136000E+02 4.14296091776E-01 -2.17012092347E-01 8.79153880859E-02 -2.28419258842E-02
|
|
9.4762000E+01 2.65508679672E-01 -1.58040893882E-01 7.28152264135E-02 -1.92479405596E-02
|
|
2.9274000E+01 2.74515619322E-02 5.05153986917E-01 -3.17819104758E-01 8.77846630156E-02
|
|
1.2450000E+01 -6.16986080930E-03 6.06834348795E-01 -5.10108529676E-01 1.47893043222E-01
|
|
3.6463000E+00 2.09138660520E-03 6.60424672831E-02 6.04087869392E-01 -2.23491974859E-01
|
|
1.5025000E+00 -9.68861122063E-04 -1.19129900918E-02 6.58088465554E-01 -3.86196861414E-01
|
|
2.4503000E-01 2.51481595925E-04 2.79529707628E-03 2.74995858628E-02 6.90579338324E-01
|
|
9.1594000E-02 -1.14597369379E-04 -1.25563201864E-03 -8.53214724960E-03 4.79448718519E-01
|
|
Ge s
|
|
9.1594000E-02 9.99998170954E-01
|
|
Ge s
|
|
3.3961000E-02 9.99999321826E-01
|
|
Ge p
|
|
3.5681000E+03 2.02987071264E-03 -7.88203848123E-04 1.55846935420E-04
|
|
8.4572000E+02 1.36378915452E-02 -5.32213318425E-03 1.03420378188E-03
|
|
2.7274000E+02 6.43067499035E-02 -2.57324553462E-02 5.12339000051E-03
|
|
1.0268000E+02 2.04741775675E-01 -8.51276535173E-02 1.65812341400E-02
|
|
4.2148000E+01 4.04572824142E-01 -1.80882442559E-01 3.69111757491E-02
|
|
1.8149000E+01 3.91740386233E-01 -1.61599516357E-01 2.93543956050E-02
|
|
7.5934000E+00 1.07593756204E-01 2.27138696630E-01 -4.89118071742E-02
|
|
3.1964000E+00 6.28422618203E-05 5.82439835074E-01 -1.58766262239E-01
|
|
1.2743000E+00 2.05071361695E-03 3.39924078094E-01 -5.42511484202E-02
|
|
2.8258000E-01 -3.54751739347E-04 1.86270918729E-02 4.98839915627E-01
|
|
8.4090000E-02 1.26809639895E-04 -3.11570927834E-03 6.20891447625E-01
|
|
Ge p
|
|
8.4090000E-02 9.99997201351E-01
|
|
Ge p
|
|
2.3945000E-02 9.99999203064E-01
|
|
Ge d
|
|
7.4762000E+01 2.59259941419E-02
|
|
2.1302000E+01 1.44851526325E-01
|
|
7.3436000E+00 3.68283109687E-01
|
|
2.5651000E+00 4.81737400653E-01
|
|
8.1970000E-01 2.81167769116E-01
|
|
2.4700000E-01 2.61364764508E-02
|
|
Ge d
|
|
2.4700000E-01 9.99988491778E-01
|
|
Ge d
|
|
7.7100000E-02 9.99996407601E-01
|
|
end
|
|
basis "As_aug-cc-pvdz_pt_sf_lc" SPHERICAL
|
|
As s
|
|
5.5958379E+05 4.99304050177E-04 -1.61211233920E-04 6.30194098846E-05 -1.74689072555E-05
|
|
8.3879330E+04 2.42087837150E-03 -7.80686717730E-04 3.06243385355E-04 -8.49062498941E-05
|
|
1.9092668E+04 1.03479959669E-02 -3.39970956058E-03 1.32820337585E-03 -3.68232844985E-04
|
|
5.4073925E+03 3.77903410952E-02 -1.24068385902E-02 4.89395913672E-03 -1.35755791209E-03
|
|
1.7637559E+03 1.15963821511E-01 -4.08265366529E-02 1.60299466244E-02 -4.44879344687E-03
|
|
6.3645672E+02 2.76157727450E-01 -1.04898241332E-01 4.24267482306E-02 -1.18057908512E-02
|
|
2.4808843E+02 4.13730916439E-01 -2.17132414766E-01 8.90190955872E-02 -2.48785439838E-02
|
|
1.0157851E+02 2.67265939570E-01 -1.59534520755E-01 7.40069893794E-02 -2.09490278370E-02
|
|
3.1475513E+01 2.80977174311E-02 5.02019364150E-01 -3.19437489306E-01 9.47372074548E-02
|
|
1.3437282E+01 -6.41264785234E-03 6.08008757780E-01 -5.18485501209E-01 1.62948558551E-01
|
|
4.0086900E+00 2.24959098194E-03 6.90196509811E-02 5.87449736608E-01 -2.38049090605E-01
|
|
1.6849290E+00 -1.06722016550E-03 -1.26566378436E-02 6.75299459901E-01 -4.25383770136E-01
|
|
3.0001900E-01 2.87423384954E-04 3.02255406398E-03 3.07224123754E-02 7.04301564900E-01
|
|
1.1358700E-01 -1.27844806873E-04 -1.33002703500E-03 -8.87048670461E-03 4.84607560699E-01
|
|
As s
|
|
1.1358700E-01 9.99997731780E-01
|
|
As s
|
|
4.1152000E-02 9.99999178229E-01
|
|
As p
|
|
3.8863564E+03 2.00955088313E-03 -7.91803097164E-04 1.76623220702E-04
|
|
9.2120201E+02 1.33209208236E-02 -5.27897839439E-03 1.15655122592E-03
|
|
2.9719319E+02 6.27764089225E-02 -2.54816483006E-02 5.72634905270E-03
|
|
1.1197508E+02 2.00760077785E-01 -8.47557064045E-02 1.86170306498E-02
|
|
4.6034621E+01 4.00666566260E-01 -1.81595147015E-01 4.18721178234E-02
|
|
1.9874194E+01 3.94887500657E-01 -1.67406085166E-01 3.43377036853E-02
|
|
8.3860880E+00 1.13114451994E-01 2.17072613853E-01 -5.29342762129E-02
|
|
3.5587280E+00 6.51085728056E-04 5.82610072227E-01 -1.82882919207E-01
|
|
1.4472820E+00 2.08297414936E-03 3.45544581687E-01 -6.08022009377E-02
|
|
3.4777900E-01 -3.95481495511E-04 2.02049774871E-02 5.19871242666E-01
|
|
1.0769900E-01 1.36477577664E-04 -2.95945868156E-03 6.00187055441E-01
|
|
As p
|
|
1.0769900E-01 9.99996415622E-01
|
|
As p
|
|
3.1268000E-02 9.99998959341E-01
|
|
As d
|
|
8.4424234E+01 2.47430445840E-02
|
|
2.4181589E+01 1.40694018735E-01
|
|
8.4017770E+00 3.65731072331E-01
|
|
2.9805020E+00 4.85880470697E-01
|
|
9.7900300E-01 2.74532004516E-01
|
|
3.0980000E-01 2.27535824849E-02
|
|
As d
|
|
3.0980000E-01 9.99985566033E-01
|
|
As d
|
|
1.0780000E-01 9.99994977204E-01
|
|
end
|
|
basis "Se_aug-cc-pvdz_pt_sf_lc" SPHERICAL
|
|
Se s
|
|
5.9899000E+05 5.15814420751E-04 -1.67332708852E-04 6.60928334267E-05 -1.93944826201E-05
|
|
8.9783000E+04 2.45669521332E-03 -7.96375853921E-04 3.15580258067E-04 -9.26029508310E-05
|
|
2.0435000E+04 1.03987007334E-02 -3.43403642111E-03 1.35590012128E-03 -3.98014969135E-04
|
|
5.7869000E+03 3.77484664269E-02 -1.24607786939E-02 4.96469365133E-03 -1.45732787656E-03
|
|
1.8873000E+03 1.15499975140E-01 -4.08637787324E-02 1.62196475175E-02 -4.76745343408E-03
|
|
6.8097000E+02 2.74924057942E-01 -1.04906088725E-01 4.28466999046E-02 -1.26136848065E-02
|
|
2.6539000E+02 4.13143798757E-01 -2.17261405776E-01 9.01084983228E-02 -2.66932185205E-02
|
|
1.0863000E+02 2.68818525313E-01 -1.60801787771E-01 7.51350158581E-02 -2.24617810466E-02
|
|
3.3760000E+01 2.87056009004E-02 4.99156127435E-01 -3.21291810939E-01 1.00877882250E-01
|
|
1.4465000E+01 -6.64417811185E-03 6.08959610922E-01 -5.26538010283E-01 1.76644061658E-01
|
|
4.3890000E+00 2.40320318632E-03 7.18329614198E-02 5.73187340995E-01 -2.50457796165E-01
|
|
1.8783000E+00 -1.16292374394E-03 -1.33472401458E-02 6.90362518979E-01 -4.60369602488E-01
|
|
3.5859000E-01 3.20235036889E-04 3.19906171529E-03 3.37044967563E-02 7.17776507652E-01
|
|
1.3649000E-01 -1.38819715211E-04 -1.37808733889E-03 -9.05899014335E-03 4.88873422094E-01
|
|
Se s
|
|
1.3649000E-01 9.99997274436E-01
|
|
Se s
|
|
4.8747000E-02 9.99999026564E-01
|
|
Se p
|
|
4.1356000E+03 2.05420755765E-03 -8.21302006860E-04 1.99867399679E-04
|
|
9.8034000E+02 1.34567016259E-02 -5.41093367082E-03 1.29519834378E-03
|
|
3.1635000E+02 6.32105078183E-02 -2.60474173450E-02 6.38642873489E-03
|
|
1.1925000E+02 2.01780806796E-01 -8.64858246640E-02 2.07711768545E-02
|
|
4.9068000E+01 4.01669965972E-01 -1.85085675570E-01 4.65760104490E-02
|
|
2.1212000E+01 3.93461406122E-01 -1.67851409566E-01 3.76628570240E-02
|
|
8.9462000E+00 1.11813351159E-01 2.25846383149E-01 -6.13651737459E-02
|
|
3.8236000E+00 1.92996316975E-04 5.84779465240E-01 -2.03759908544E-01
|
|
1.5883000E+00 2.19413511704E-03 3.33234632607E-01 -5.98128428500E-02
|
|
4.0969000E-01 -4.52072590379E-04 1.93778969212E-02 5.59279708547E-01
|
|
1.2459000E-01 1.43273962712E-04 -2.19655753597E-03 5.68652194632E-01
|
|
Se p
|
|
1.2459000E-01 9.99995853478E-01
|
|
Se p
|
|
3.5492000E-02 9.99998818759E-01
|
|
Se d
|
|
9.4472000E+01 2.37631004492E-02
|
|
2.7180000E+01 1.37186555267E-01
|
|
9.5068000E+00 3.63491001873E-01
|
|
3.4168000E+00 4.89151342604E-01
|
|
1.1479000E+00 2.69529332278E-01
|
|
3.6820000E-01 2.05231895702E-02
|
|
Se d
|
|
3.6820000E-01 9.99982845361E-01
|
|
Se d
|
|
1.2830000E-01 9.99994022066E-01
|
|
end
|
|
basis "Br_aug-cc-pvdz_pt_sf_lc" SPHERICAL
|
|
Br s
|
|
6.4010000E+05 5.32959785882E-04 -1.73694439509E-04 6.92957824420E-05 -2.12891765679E-05
|
|
9.5938000E+04 2.49425218658E-03 -8.12664518012E-04 3.25218129537E-04 -9.98931775027E-05
|
|
2.1833000E+04 1.04545174245E-02 -3.46998085353E-03 1.38418347517E-03 -4.25471920815E-04
|
|
6.1819000E+03 3.77194139098E-02 -1.25176146975E-02 5.03615347663E-03 -1.54717051290E-03
|
|
2.0157000E+03 1.15085059073E-01 -4.09148235641E-02 1.64107328920E-02 -5.05236099410E-03
|
|
7.2710000E+02 2.73809737740E-01 -1.04945878831E-01 4.32740987364E-02 -1.33300819135E-02
|
|
2.8328000E+02 4.12590351877E-01 -2.17426506933E-01 9.11831995956E-02 -2.83146026228E-02
|
|
1.1591000E+02 2.70190708144E-01 -1.61848627895E-01 7.61840469641E-02 -2.37910685038E-02
|
|
3.6124000E+01 2.92600861251E-02 4.96642102231E-01 -3.23392499401E-01 1.06306024058E-01
|
|
1.5532000E+01 -6.85717725664E-03 6.09631442618E-01 -5.34103070555E-01 1.89097902592E-01
|
|
4.7857000E+00 2.54779261987E-03 7.44735498482E-02 5.61252145469E-01 -2.61539201186E-01
|
|
2.0817000E+00 -1.25370664805E-03 -1.40002073967E-02 7.03289519984E-01 -4.90626773567E-01
|
|
4.2028000E-01 3.50512264401E-04 3.34689445951E-03 3.64846747666E-02 7.28433791851E-01
|
|
1.6069000E-01 -1.48480306412E-04 -1.41648711311E-03 -9.18136905975E-03 4.93973019288E-01
|
|
Br s
|
|
1.6069000E-01 9.99996791196E-01
|
|
Br s
|
|
5.6946000E-02 9.99998862838E-01
|
|
Br p
|
|
4.3408000E+03 2.13712685853E-03 -8.66701847514E-04 2.25787320432E-04
|
|
1.0289000E+03 1.38548494828E-02 -5.64803999700E-03 1.44909354552E-03
|
|
3.3202000E+02 6.47929212858E-02 -2.71076608371E-02 7.11599600438E-03
|
|
1.2516000E+02 2.05815949216E-01 -8.95252837231E-02 2.30624738875E-02
|
|
5.1511000E+01 4.05604114256E-01 -1.90271329389E-01 5.12981809349E-02
|
|
2.2281000E+01 3.89176560604E-01 -1.64672342532E-01 3.94068008740E-02
|
|
9.3417000E+00 1.06575470346E-01 2.46738908343E-01 -7.32096430197E-02
|
|
4.0132000E+00 -8.96238382574E-04 5.88731321397E-01 -2.24417248498E-01
|
|
1.7002000E+00 2.37961482504E-03 3.08645984822E-01 -4.82267026880E-02
|
|
4.7194000E-01 -5.44201391027E-04 1.73495316264E-02 5.84445460700E-01
|
|
1.4421000E-01 1.61322224125E-04 -1.31372757546E-03 5.44662802717E-01
|
|
Br p
|
|
1.4421000E-01 9.99995200515E-01
|
|
Br p
|
|
4.1049000E-02 9.99998633813E-01
|
|
Br d
|
|
1.0483000E+02 2.29747255121E-02
|
|
3.0272000E+01 1.34358213745E-01
|
|
1.0649000E+01 3.61808685332E-01
|
|
3.8696000E+00 4.91840431245E-01
|
|
1.3239000E+00 2.65499672082E-01
|
|
4.0980000E-01 1.87904493678E-02
|
|
Br d
|
|
4.0980000E-01 9.99980907398E-01
|
|
Br d
|
|
1.7190000E-01 9.99991990682E-01
|
|
end
|
|
basis "Kr_aug-cc-pvdz_pt_sf_lc" SPHERICAL
|
|
Kr s
|
|
6.8135882E+05 5.51936285787E-04 -1.80692361629E-04 7.27824810429E-05 -2.32277968981E-05
|
|
1.0212648E+05 2.53899291355E-03 -8.31361487327E-04 3.35859920927E-04 -1.07145844690E-04
|
|
2.3243710E+04 1.05353039594E-02 -3.51426204885E-03 1.41565031151E-03 -4.52100164008E-04
|
|
6.5820073E+03 3.77615936927E-02 -1.25976061959E-02 5.11612837376E-03 -1.63218760807E-03
|
|
2.1464286E+03 1.14802537228E-01 -4.10135663027E-02 1.66158058735E-02 -5.31617512150E-03
|
|
7.7433782E+02 2.72815492475E-01 -1.05031052829E-01 4.37115079265E-02 -1.39798200200E-02
|
|
3.0167020E+02 4.11950414757E-01 -2.17590968782E-01 9.22219222304E-02 -2.97823657274E-02
|
|
1.2341184E+02 2.71325190387E-01 -1.62643090276E-01 7.71247507919E-02 -2.49659813525E-02
|
|
3.8567551E+01 2.97737982755E-02 4.94470873267E-01 -3.25690315260E-01 1.11215096201E-01
|
|
1.6637379E+01 -7.05865009786E-03 6.10052127336E-01 -5.41183346895E-01 2.00549410591E-01
|
|
5.1987950E+00 2.68660256111E-03 7.69103544396E-02 5.51335525524E-01 -2.71771814809E-01
|
|
2.2948140E+00 -1.34104602913E-03 -1.46015001683E-02 7.14376338668E-01 -5.17094319968E-01
|
|
4.8521100E-01 3.79032337042E-04 3.46906252446E-03 3.90811082236E-02 7.37290089293E-01
|
|
1.8627000E-01 -1.57267693752E-04 -1.44683789068E-03 -9.25729216951E-03 4.99236251822E-01
|
|
Kr s
|
|
1.8627000E-01 9.99996280402E-01
|
|
Kr s
|
|
6.5145000E-02 9.99998699112E-01
|
|
Kr p
|
|
4.4742699E+03 2.27663311092E-03 -9.36529492305E-04 2.56113803190E-04
|
|
1.0605790E+03 1.46319789083E-02 -6.04431162952E-03 1.63080964035E-03
|
|
3.4220812E+02 6.79834503937E-02 -2.88965030351E-02 7.96356563357E-03
|
|
1.2899842E+02 2.13760386500E-01 -9.43696506584E-02 2.55898790788E-02
|
|
5.3087222E+01 4.12864997287E-01 -1.97611861794E-01 5.59725291384E-02
|
|
2.2959425E+01 3.80642505028E-01 -1.55993796689E-01 3.87888682690E-02
|
|
9.5073000E+00 9.67572779267E-02 2.84359952792E-01 -9.09135972687E-02
|
|
4.0830550E+00 -2.42298713261E-03 5.95405797115E-01 -2.44257545305E-01
|
|
1.7504460E+00 2.59310038436E-03 2.66687189209E-01 -2.04978876293E-02
|
|
5.2919000E-01 -6.59671629290E-04 1.23494142967E-02 6.03778615310E-01
|
|
1.6436900E-01 2.00779538608E-04 -9.33765806826E-04 5.19559253083E-01
|
|
Kr p
|
|
1.6436900E-01 9.99994529619E-01
|
|
Kr p
|
|
4.6606000E-02 9.99998448868E-01
|
|
Kr d
|
|
1.1552532E+02 2.23213576756E-02
|
|
3.3465246E+01 1.32056371369E-01
|
|
1.1830459E+01 3.60442836593E-01
|
|
4.3397710E+00 4.94475695294E-01
|
|
1.5075240E+00 2.60617731273E-01
|
|
5.0300000E-01 1.73746594356E-02
|
|
Kr d
|
|
5.0300000E-01 9.99976565765E-01
|
|
Kr d
|
|
2.1550000E-01 9.99989959345E-01
|
|
end
|