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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_fi_sf_fw" SPHERICAL
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H s
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3.3870000E+01 6.06899458871E-03
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5.0950000E+00 4.53159257555E-02
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1.1590000E+00 2.02834806978E-01
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3.2580000E-01 5.03904361917E-01
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1.0270000E-01 3.83404115502E-01
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H s
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3.2580000E-01 1.00000000000E+00
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|
H s
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1.0270000E-01 1.00000000000E+00
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H s
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2.5260000E-02 1.00000000000E+00
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H p
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1.4070000E+00 1.00000000000E+00
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H p
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3.8800000E-01 1.00000000000E+00
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H p
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1.0200000E-01 1.00000000000E+00
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H d
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1.0570000E+00 1.00000000000E+00
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H d
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2.4700000E-01 1.00000000000E+00
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end
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basis "He_aug-cc-pvtz_fi_sf_fw" SPHERICAL
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He s
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2.3400000E+02 2.58661672601E-03
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3.5160000E+01 1.95501725596E-02
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7.9890000E+00 9.10301912319E-02
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2.2120000E+00 2.72073367727E-01
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6.6690000E-01 4.78051866948E-01
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2.0890000E-01 3.07701430636E-01
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He s
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6.6690000E-01 1.00000000000E+00
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He s
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2.0890000E-01 1.00000000000E+00
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He s
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5.1380000E-02 1.00000000000E+00
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He p
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3.0440000E+00 1.00000000000E+00
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He p
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7.5800000E-01 1.00000000000E+00
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He p
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1.9930000E-01 1.00000000000E+00
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He d
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1.9650000E+00 1.00000000000E+00
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He d
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4.5920000E-01 1.00000000000E+00
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end
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basis "B_aug-cc-pvtz_fi_sf_fw" SPHERICAL
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B s
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5.4730000E+03 5.31187023728E-04 -1.06519190881E-04
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8.2090000E+02 4.31512496722E-03 -8.72752454998E-04
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1.8680000E+02 2.20624571995E-02 -4.50793528972E-03
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5.2830000E+01 8.46536294501E-02 -1.77383415483E-02
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1.7080000E+01 2.38758671365E-01 -5.37089751602E-02
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5.9990000E+00 4.35018902181E-01 -1.19072706950E-01
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2.2080000E+00 3.41662457032E-01 -1.65666033015E-01
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5.8790000E-01 3.67965166677E-02 1.20513275858E-01
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2.4150000E-01 -9.53096218641E-03 5.95994154483E-01
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8.6100000E-02 2.36395681038E-03 4.10655820767E-01
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B s
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5.8790000E-01 1.00000000000E+00
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B s
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8.6100000E-02 1.00000000000E+00
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B s
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2.9140000E-02 1.00000000000E+00
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B p
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1.2050000E+01 1.31366593437E-02
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2.6130000E+00 7.99033988797E-02
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7.4750000E-01 2.77235211618E-01
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2.3850000E-01 5.04189136570E-01
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7.6980000E-02 3.53811148308E-01
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B p
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2.3850000E-01 1.00000000000E+00
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B p
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7.6980000E-02 1.00000000000E+00
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B p
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2.0960000E-02 1.00000000000E+00
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B d
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6.6100000E-01 1.00000000000E+00
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B d
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1.9900000E-01 1.00000000000E+00
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B d
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6.0400000E-02 1.00000000000E+00
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B f
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4.9000000E-01 1.00000000000E+00
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B f
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1.6300000E-01 1.00000000000E+00
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end
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basis "C_aug-cc-pvtz_fi_sf_fw" SPHERICAL
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C s
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8.2360000E+03 5.06032591326E-04 -1.06949740998E-04
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1.2350000E+03 4.13968406044E-03 -8.86137041852E-04
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2.8080000E+02 2.12477312579E-02 -4.58707738813E-03
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7.9270000E+01 8.21643244024E-02 -1.82616771336E-02
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2.5590000E+01 2.35127761610E-01 -5.60109934125E-02
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8.9970000E+00 4.34373675907E-01 -1.27340176196E-01
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3.3190000E+00 3.45695630295E-01 -1.70629658170E-01
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9.0590000E-01 3.91976546035E-02 1.42575437471E-01
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3.6430000E-01 -8.96082386211E-03 6.00775890204E-01
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1.2850000E-01 2.38203158562E-03 3.91568459376E-01
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C s
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9.0590000E-01 1.00000000000E+00
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C s
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1.2850000E-01 1.00000000000E+00
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C s
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4.4020000E-02 1.00000000000E+00
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C p
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1.8710000E+01 1.39637215104E-02
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4.1330000E+00 8.64436429310E-02
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1.2000000E+00 2.87341614024E-01
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3.8270000E-01 4.89269912316E-01
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1.2090000E-01 3.61114842846E-01
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C p
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3.8270000E-01 1.00000000000E+00
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C p
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1.2090000E-01 1.00000000000E+00
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C p
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3.5690000E-02 1.00000000000E+00
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C d
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1.0970000E+00 1.00000000000E+00
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C d
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3.1800000E-01 1.00000000000E+00
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C d
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1.0000000E-01 1.00000000000E+00
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C f
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7.6100000E-01 1.00000000000E+00
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C f
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2.6800000E-01 1.00000000000E+00
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end
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basis "N_aug-cc-pvtz_fi_sf_fw" SPHERICAL
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N s
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1.1420000E+04 5.00636596239E-04 -1.09387835999E-04
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1.7120000E+03 4.08831993662E-03 -9.07402837247E-04
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3.8930000E+02 2.09923515774E-02 -4.69654252284E-03
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1.1000000E+02 8.11553158039E-02 -1.87373980754E-02
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3.5570000E+01 2.33514755266E-01 -5.77862648150E-02
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1.2540000E+01 4.33496956009E-01 -1.32929670734E-01
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4.6440000E+00 3.46874683532E-01 -1.73198508388E-01
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1.2930000E+00 4.09456628295E-02 1.55907654362E-01
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5.1180000E-01 -8.48005843734E-03 6.03923866863E-01
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1.7870000E-01 2.38237506226E-03 3.80259502251E-01
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N s
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1.2930000E+00 1.00000000000E+00
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N s
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1.7870000E-01 1.00000000000E+00
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N s
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5.7600000E-02 1.00000000000E+00
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N p
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2.6630000E+01 1.45822525802E-02
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5.9480000E+00 9.12332980726E-02
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1.7420000E+00 2.94467187157E-01
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5.5500000E-01 4.80258119914E-01
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1.7250000E-01 3.64461100219E-01
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N p
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5.5500000E-01 1.00000000000E+00
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N p
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1.7250000E-01 1.00000000000E+00
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N p
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4.9100000E-02 1.00000000000E+00
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N d
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1.6540000E+00 1.00000000000E+00
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N d
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4.6900000E-01 1.00000000000E+00
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N d
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1.5100000E-01 1.00000000000E+00
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N f
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1.0930000E+00 1.00000000000E+00
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N f
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3.6400000E-01 1.00000000000E+00
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end
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basis "O_aug-cc-pvtz_fi_sf_fw" SPHERICAL
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O s
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1.5330000E+04 4.91993463003E-04 -1.10023081781E-04
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2.2990000E+03 3.98534252173E-03 -9.07560119867E-04
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5.2240000E+02 2.05202546116E-02 -4.70868094363E-03
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1.4730000E+02 7.97334908843E-02 -1.89114189203E-02
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4.7550000E+01 2.31264057906E-01 -5.87681603774E-02
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1.6760000E+01 4.33030476580E-01 -1.36870838430E-01
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6.2070000E+00 3.49467881235E-01 -1.75495633579E-01
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1.7520000E+00 4.25067134967E-02 1.62930898179E-01
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6.8820000E-01 -8.12270844515E-03 6.04377902704E-01
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2.3840000E-01 2.37297940103E-03 3.76122501965E-01
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O s
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1.7520000E+00 1.00000000000E+00
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O s
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2.3840000E-01 1.00000000000E+00
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O s
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7.3760000E-02 1.00000000000E+00
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O p
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3.4460000E+01 1.59821704513E-02
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7.7490000E+00 9.97341664599E-02
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2.2800000E+00 3.09599294996E-01
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7.1560000E-01 4.87255467102E-01
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2.1400000E-01 3.42103630435E-01
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O p
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7.1560000E-01 1.00000000000E+00
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O p
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2.1400000E-01 1.00000000000E+00
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O p
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5.9740000E-02 1.00000000000E+00
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O d
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2.3140000E+00 1.00000000000E+00
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O d
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6.4500000E-01 1.00000000000E+00
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O d
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2.1400000E-01 1.00000000000E+00
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O f
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1.4280000E+00 1.00000000000E+00
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O f
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5.0000000E-01 1.00000000000E+00
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end
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basis "F_aug-cc-pvtz_fi_sf_fw" SPHERICAL
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F s
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1.9500000E+04 5.01305754777E-04 -1.14058044341E-04
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2.9230000E+03 3.99832353181E-03 -9.28137986756E-04
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6.6450000E+02 2.05503203129E-02 -4.80514947061E-03
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1.8750000E+02 7.97094024192E-02 -1.93024708017E-02
|
|
6.0620000E+01 2.31174031245E-01 -5.99685057228E-02
|
|
2.1420000E+01 4.32734901184E-01 -1.40327084260E-01
|
|
7.9500000E+00 3.48952273336E-01 -1.76111480491E-01
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|
2.2570000E+00 4.30079521352E-02 1.73202303531E-01
|
|
8.8150000E-01 -7.85258311550E-03 6.05025272452E-01
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3.0410000E-01 2.37224792517E-03 3.68103605493E-01
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F s
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2.2570000E+00 1.00000000000E+00
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F s
|
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3.0410000E-01 1.00000000000E+00
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F s
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9.1580000E-02 1.00000000000E+00
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F p
|
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4.3880000E+01 1.67785123510E-02
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9.9260000E+00 1.04627378083E-01
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2.9300000E+00 3.17294528362E-01
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|
9.1320000E-01 4.87168649844E-01
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2.6720000E-01 3.34672836182E-01
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F p
|
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9.1320000E-01 1.00000000000E+00
|
|
F p
|
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2.6720000E-01 1.00000000000E+00
|
|
F p
|
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7.3610000E-02 1.00000000000E+00
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F d
|
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3.1070000E+00 1.00000000000E+00
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F d
|
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8.5500000E-01 1.00000000000E+00
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F d
|
|
2.9200000E-01 1.00000000000E+00
|
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F f
|
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1.9170000E+00 1.00000000000E+00
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F f
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7.2400000E-01 1.00000000000E+00
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end
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basis "Ne_aug-cc-pvtz_fi_sf_fw" SPHERICAL
|
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Ne s
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2.4350000E+04 5.09139180293E-04 -1.17422759745E-04
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3.6500000E+03 3.97984265229E-03 -9.37541213486E-04
|
|
8.2960000E+02 2.04264983973E-02 -4.84647869594E-03
|
|
2.3400000E+02 7.92830315414E-02 -1.95063393119E-02
|
|
7.5610000E+01 2.30595483461E-01 -6.07699503908E-02
|
|
2.6730000E+01 4.32554621923E-01 -1.42912318413E-01
|
|
9.9270000E+00 3.49384332529E-01 -1.76854110777E-01
|
|
2.8360000E+00 4.36287926674E-02 1.79332764566E-01
|
|
1.1020000E+00 -7.59759352543E-03 6.05796186102E-01
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3.7820000E-01 2.35989678853E-03 3.63348199083E-01
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|
Ne s
|
|
2.8360000E+00 1.00000000000E+00
|
|
Ne s
|
|
3.7820000E-01 1.00000000000E+00
|
|
Ne s
|
|
1.1330000E-01 1.00000000000E+00
|
|
Ne p
|
|
5.4700000E+01 1.72998800409E-02
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|
1.2430000E+01 1.07868101745E-01
|
|
3.6790000E+00 3.21736299846E-01
|
|
1.1430000E+00 4.85019437963E-01
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|
3.3000000E-01 3.32634170332E-01
|
|
Ne p
|
|
1.1430000E+00 1.00000000000E+00
|
|
Ne p
|
|
3.3000000E-01 1.00000000000E+00
|
|
Ne p
|
|
9.1750000E-02 1.00000000000E+00
|
|
Ne d
|
|
4.0140000E+00 1.00000000000E+00
|
|
Ne d
|
|
1.0960000E+00 1.00000000000E+00
|
|
Ne d
|
|
3.8600000E-01 1.00000000000E+00
|
|
Ne f
|
|
2.5440000E+00 1.00000000000E+00
|
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Ne f
|
|
1.0840000E+00 1.00000000000E+00
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end
|
|
basis "Al_aug-cc-pvtz_fi_sf_fw" SPHERICAL
|
|
Al s
|
|
2.0550000E+05 9.60912936271E-05 -2.43174293953E-05 5.62668806247E-06
|
|
3.0780000E+04 5.64105672701E-04 -1.44979834858E-04 3.34907135740E-05
|
|
7.0060000E+03 2.90522798198E-03 -7.52960918683E-04 1.74042653534E-04
|
|
1.9850000E+03 1.19425508914E-02 -3.14420188193E-03 7.25968117497E-04
|
|
6.4910000E+02 4.08223327423E-02 -1.09131264201E-02 2.52712187879E-03
|
|
2.3500000E+02 1.16496157124E-01 -3.27136990656E-02 7.58418997221E-03
|
|
9.1620000E+01 2.61962595554E-01 -8.10149988300E-02 1.89889095451E-02
|
|
3.7670000E+01 3.95641531897E-01 -1.57217089417E-01 3.74027594493E-02
|
|
1.5910000E+01 2.82741578104E-01 -1.66772850414E-01 4.15103966751E-02
|
|
5.8500000E+00 4.39904636929E-02 1.30107258221E-01 -3.62702119675E-02
|
|
2.5420000E+00 -4.85496429757E-03 5.62015182857E-01 -1.75977196244E-01
|
|
1.0570000E+00 2.58594706132E-03 4.33674615326E-01 -2.74773499644E-01
|
|
2.9310000E-01 -1.07787276714E-03 3.48282434100E-02 1.12300105545E-01
|
|
1.4550000E-01 7.14269713157E-04 -1.10660463007E-02 6.52078193611E-01
|
|
5.6500000E-02 -1.76652285842E-04 2.11453991269E-03 3.92277599833E-01
|
|
Al s
|
|
2.9310000E-01 1.00000000000E+00
|
|
Al s
|
|
5.6500000E-02 1.00000000000E+00
|
|
Al s
|
|
2.2100000E-02 1.00000000000E+00
|
|
Al p
|
|
4.4440000E+02 1.71258643857E-03 -3.01021366963E-04
|
|
1.0510000E+02 1.32734105838E-02 -2.45927168382E-03
|
|
3.3470000E+01 6.16376290770E-02 -1.09305668768E-02
|
|
1.2330000E+01 1.88246991748E-01 -3.64735153043E-02
|
|
4.8690000E+00 3.60455354646E-01 -6.40362603480E-02
|
|
1.9610000E+00 4.08063532911E-01 -9.70648641003E-02
|
|
7.8340000E-01 1.88468093883E-01 1.48978693109E-02
|
|
1.8880000E-01 9.79071770975E-03 5.02695522699E-01
|
|
5.5570000E-02 -1.15595654626E-03 5.98641182161E-01
|
|
Al p
|
|
7.8340000E-01 1.00000000000E+00
|
|
Al p
|
|
5.5570000E-02 1.00000000000E+00
|
|
Al p
|
|
1.4600000E-02 1.00000000000E+00
|
|
Al d
|
|
3.3300000E-01 1.00000000000E+00
|
|
Al d
|
|
1.0900000E-01 1.00000000000E+00
|
|
Al d
|
|
3.5600000E-02 1.00000000000E+00
|
|
Al f
|
|
2.4400000E-01 1.00000000000E+00
|
|
Al f
|
|
8.5800000E-02 1.00000000000E+00
|
|
end
|
|
basis "Si_aug-cc-pvtz_fi_sf_fw" SPHERICAL
|
|
Si s
|
|
2.5490000E+05 9.92728397503E-05 -2.58973962970E-05 6.66410613676E-06
|
|
3.8190000E+04 5.40262782669E-04 -1.41968218054E-04 3.64213518615E-05
|
|
8.6900000E+03 2.71257576152E-03 -7.20571963734E-04 1.85137855507E-04
|
|
2.4620000E+03 1.11042135145E-02 -2.98918100809E-03 7.66912254905E-04
|
|
8.0480000E+02 3.79961161661E-02 -1.04106010882E-02 2.67902029579E-03
|
|
2.9130000E+02 1.09146947282E-01 -3.12408777201E-02 8.05058517172E-03
|
|
1.1360000E+02 2.49271254553E-01 -7.85751394335E-02 2.04699010752E-02
|
|
4.6750000E+01 3.90248370829E-01 -1.54774171907E-01 4.09639453034E-02
|
|
1.9820000E+01 2.99847980901E-01 -1.78752157793E-01 4.95294820544E-02
|
|
7.7080000E+00 5.52576676004E-02 8.35446373544E-02 -2.60808665633E-02
|
|
3.3400000E+00 -3.98453302235E-03 5.48693770932E-01 -1.91863919746E-01
|
|
1.4020000E+00 2.54817673016E-03 4.76612608948E-01 -3.17422154999E-01
|
|
4.3870000E-01 -1.02505230460E-03 4.62537809822E-02 1.00633581921E-01
|
|
2.0700000E-01 5.99983327899E-04 -1.03287247699E-02 6.81676139338E-01
|
|
7.9440000E-02 -1.52192452324E-04 2.11473881106E-03 3.90773938494E-01
|
|
Si s
|
|
4.3870000E-01 1.00000000000E+00
|
|
Si s
|
|
7.9440000E-02 1.00000000000E+00
|
|
Si s
|
|
3.3000000E-02 1.00000000000E+00
|
|
Si p
|
|
4.8150000E+02 2.03124738680E-03 -4.25569112971E-04
|
|
1.1390000E+02 1.56236902807E-02 -3.40291203552E-03
|
|
3.6230000E+01 7.19219212042E-02 -1.52876379978E-02
|
|
1.3340000E+01 2.13507476967E-01 -4.88389099084E-02
|
|
5.2520000E+00 3.90298665659E-01 -8.46377396404E-02
|
|
2.1200000E+00 3.93173573606E-01 -1.12384999494E-01
|
|
8.5610000E-01 1.32374672708E-01 6.57859363388E-02
|
|
2.5280000E-01 4.06183937619E-03 5.35328402222E-01
|
|
7.8890000E-02 4.40919298447E-04 5.38382525186E-01
|
|
Si p
|
|
8.5610000E-01 1.00000000000E+00
|
|
Si p
|
|
7.8890000E-02 1.00000000000E+00
|
|
Si p
|
|
2.3700000E-02 1.00000000000E+00
|
|
Si d
|
|
4.8100000E-01 1.00000000000E+00
|
|
Si d
|
|
1.5900000E-01 1.00000000000E+00
|
|
Si d
|
|
5.5600000E-02 1.00000000000E+00
|
|
Si f
|
|
3.3600000E-01 1.00000000000E+00
|
|
Si f
|
|
1.2500000E-01 1.00000000000E+00
|
|
end
|
|
basis "P_aug-cc-pvtz_fi_sf_fw" SPHERICAL
|
|
P s
|
|
3.1240000E+05 1.02947408074E-04 -2.75877714178E-05 7.63496307780E-06
|
|
4.6800000E+04 5.22104297638E-04 -1.39798178742E-04 3.84874216300E-05
|
|
1.0650000E+04 2.54446948983E-03 -6.90488071741E-04 1.90728381273E-04
|
|
3.0180000E+03 1.03473911114E-02 -2.83768946923E-03 7.81755086000E-04
|
|
9.8680000E+02 3.53770089735E-02 -9.89822938825E-03 2.73776065749E-03
|
|
3.5740000E+02 1.02086384357E-01 -2.96821813753E-02 8.21398303555E-03
|
|
1.3960000E+02 2.35990957418E-01 -7.55229268845E-02 2.11504739140E-02
|
|
5.7630000E+01 3.81883523953E-01 -1.50611004145E-01 4.27931917944E-02
|
|
2.4600000E+01 3.15601727819E-01 -1.87963766134E-01 5.60714085656E-02
|
|
1.0120000E+01 6.98423249481E-02 4.05418988207E-02 -1.41910924091E-02
|
|
4.2830000E+00 -1.80326771130E-03 5.31063648858E-01 -1.98729690310E-01
|
|
1.8050000E+00 2.12763487732E-03 5.15020800427E-01 -3.53671089443E-01
|
|
6.1580000E-01 -8.21452267276E-04 5.89258193037E-02 8.26291785950E-02
|
|
2.7820000E-01 4.25488464567E-04 -8.95581686988E-03 7.02971914686E-01
|
|
1.0550000E-01 -1.12766447186E-04 2.03506114764E-03 3.96967822922E-01
|
|
P s
|
|
6.1580000E-01 1.00000000000E+00
|
|
P s
|
|
1.0550000E-01 1.00000000000E+00
|
|
P s
|
|
4.0900000E-02 1.00000000000E+00
|
|
P p
|
|
5.0490000E+02 2.48251735985E-03 -5.86176925369E-04
|
|
1.1940000E+02 1.88910996416E-02 -4.52064660112E-03
|
|
3.7960000E+01 8.56286817730E-02 -2.06731996995E-02
|
|
1.3950000E+01 2.45118278008E-01 -6.15704678789E-02
|
|
5.4570000E+00 4.22539345466E-01 -1.08153499365E-01
|
|
2.1770000E+00 3.67646951438E-01 -1.04763532399E-01
|
|
8.0100000E-01 7.72024155389E-02 1.59111634802E-01
|
|
2.8770000E-01 -3.34309391655E-03 5.46208917813E-01
|
|
9.7140000E-02 1.97262010664E-03 4.51886503001E-01
|
|
P p
|
|
8.0100000E-01 1.00000000000E+00
|
|
P p
|
|
9.7140000E-02 1.00000000000E+00
|
|
P p
|
|
3.0700000E-02 1.00000000000E+00
|
|
P d
|
|
6.5200000E-01 1.00000000000E+00
|
|
P d
|
|
2.1600000E-01 1.00000000000E+00
|
|
P d
|
|
7.7500000E-02 1.00000000000E+00
|
|
P f
|
|
4.5200000E-01 1.00000000000E+00
|
|
P f
|
|
1.6500000E-01 1.00000000000E+00
|
|
end
|
|
basis "S_aug-cc-pvtz_fi_sf_fw" SPHERICAL
|
|
S s
|
|
3.7410000E+05 1.08200229326E-04 -2.96706918284E-05 8.65453776859E-06
|
|
5.6050000E+04 5.15279173359E-04 -1.40332259583E-04 4.07343007187E-05
|
|
1.2760000E+04 2.43566509048E-03 -6.73271928335E-04 1.96056508969E-04
|
|
3.6150000E+03 9.81396632647E-03 -2.73529109270E-03 7.94597618965E-04
|
|
1.1830000E+03 3.34652969966E-02 -9.53420320705E-03 2.77971324189E-03
|
|
4.2880000E+02 9.67770376534E-02 -2.85396968658E-02 8.32997410526E-03
|
|
1.6780000E+02 2.25538760147E-01 -7.31727415520E-02 2.15963428780E-02
|
|
6.9470000E+01 3.73972309127E-01 -1.47240225598E-01 4.41442994335E-02
|
|
2.9840000E+01 3.26322951782E-01 -1.93721033443E-01 6.08459476924E-02
|
|
1.2720000E+01 8.34742218238E-02 1.29464872590E-02 -5.22889702170E-03
|
|
5.2440000E+00 4.21923482645E-04 5.19686156358E-01 -2.06905868716E-01
|
|
2.2190000E+00 1.61521249151E-03 5.37424203853E-01 -3.80146320965E-01
|
|
7.7670000E-01 -6.10769048178E-04 6.69484048327E-02 8.95946825070E-02
|
|
3.4900000E-01 2.94918366197E-04 -8.84713147006E-03 7.14471373775E-01
|
|
1.3220000E-01 -8.27288841831E-05 2.18377245962E-03 3.88512102186E-01
|
|
S s
|
|
7.7670000E-01 1.00000000000E+00
|
|
S s
|
|
1.3220000E-01 1.00000000000E+00
|
|
S s
|
|
4.9700000E-02 1.00000000000E+00
|
|
S p
|
|
5.7440000E+02 2.59503919176E-03 -6.64105398316E-04
|
|
1.3580000E+02 1.96994309873E-02 -5.04567219637E-03
|
|
4.3190000E+01 8.93397616946E-02 -2.34758146946E-02
|
|
1.5870000E+01 2.55271866232E-01 -6.86318419367E-02
|
|
6.2080000E+00 4.33721834788E-01 -1.23804494230E-01
|
|
2.4830000E+00 3.54051013359E-01 -9.61119800650E-02
|
|
8.6880000E-01 6.18017329987E-02 2.29227370286E-01
|
|
3.2290000E-01 -4.78805832972E-03 5.62511978348E-01
|
|
1.0980000E-01 2.24660601235E-03 3.73184095841E-01
|
|
S p
|
|
8.6880000E-01 1.00000000000E+00
|
|
S p
|
|
1.0980000E-01 1.00000000000E+00
|
|
S p
|
|
3.5100000E-02 1.00000000000E+00
|
|
S d
|
|
8.1900000E-01 1.00000000000E+00
|
|
S d
|
|
2.6900000E-01 1.00000000000E+00
|
|
S d
|
|
1.0100000E-01 1.00000000000E+00
|
|
S f
|
|
5.5700000E-01 1.00000000000E+00
|
|
S f
|
|
2.1800000E-01 1.00000000000E+00
|
|
end
|
|
basis "Cl_aug-cc-pvtz_fi_sf_fw" SPHERICAL
|
|
Cl s
|
|
4.5610000E+05 1.10929398626E-04 -3.10429516246E-05 9.43297748485E-06
|
|
6.8330000E+04 4.97019719894E-04 -1.37394056977E-04 4.15172318004E-05
|
|
1.5550000E+04 2.26692938763E-03 -6.36818669327E-04 1.93210541858E-04
|
|
4.4050000E+03 9.05073353424E-03 -2.55705788683E-03 7.73469369118E-04
|
|
1.4390000E+03 3.09269336650E-02 -8.94611670748E-03 2.71677907350E-03
|
|
5.2040000E+02 9.01638311934E-02 -2.68808185004E-02 8.16969478285E-03
|
|
2.0310000E+02 2.13722532264E-01 -6.99807415004E-02 2.15068861243E-02
|
|
8.3960000E+01 3.65161271914E-01 -1.42841468861E-01 4.45735565974E-02
|
|
3.6200000E+01 3.37821972328E-01 -1.98070264537E-01 6.47310081249E-02
|
|
1.5830000E+01 1.00523634847E-01 -1.42193224600E-02 4.16202117570E-03
|
|
6.3340000E+00 3.04584635779E-03 5.03863495242E-01 -2.09368663062E-01
|
|
2.6940000E+00 1.02788035213E-03 5.58311973913E-01 -4.03290219971E-01
|
|
9.7680000E-01 -3.69128176890E-04 7.67785221490E-02 8.28821005683E-02
|
|
4.3130000E-01 1.51046578620E-04 -8.03705802289E-03 7.25633852357E-01
|
|
1.6250000E-01 -5.03198173818E-05 2.23606897236E-03 3.89479813940E-01
|
|
Cl s
|
|
9.7680000E-01 1.00000000000E+00
|
|
Cl s
|
|
1.6250000E-01 1.00000000000E+00
|
|
Cl s
|
|
5.9100000E-02 1.00000000000E+00
|
|
Cl p
|
|
6.6330000E+02 2.60223198118E-03 -7.05738178621E-04
|
|
1.5680000E+02 1.97017510363E-02 -5.32721267691E-03
|
|
4.9980000E+01 8.94546020341E-02 -2.49619675609E-02
|
|
1.8420000E+01 2.56791394514E-01 -7.30067587231E-02
|
|
7.2400000E+00 4.36682969934E-01 -1.33903228646E-01
|
|
2.9220000E+00 3.49291123929E-01 -9.40173827337E-02
|
|
1.0220000E+00 5.83372465652E-02 2.62789106999E-01
|
|
3.8180000E-01 -4.55256636302E-03 5.64051634775E-01
|
|
1.3010000E-01 2.26264526334E-03 3.41317771079E-01
|
|
Cl p
|
|
1.0220000E+00 1.00000000000E+00
|
|
Cl p
|
|
1.3010000E-01 1.00000000000E+00
|
|
Cl p
|
|
4.1900000E-02 1.00000000000E+00
|
|
Cl d
|
|
1.0460000E+00 1.00000000000E+00
|
|
Cl d
|
|
3.4400000E-01 1.00000000000E+00
|
|
Cl d
|
|
1.3500000E-01 1.00000000000E+00
|
|
Cl f
|
|
7.0600000E-01 1.00000000000E+00
|
|
Cl f
|
|
3.1200000E-01 1.00000000000E+00
|
|
end
|
|
basis "Ar_aug-cc-pvtz_fi_sf_fw" SPHERICAL
|
|
Ar s
|
|
5.4500000E+05 1.14995877306E-04 -3.27449474417E-05 1.02805710203E-05
|
|
8.1640000E+04 4.88586708371E-04 -1.36977062159E-04 4.27431431731E-05
|
|
1.8580000E+04 2.15119133476E-03 -6.12939445248E-04 1.92178591453E-04
|
|
5.2610000E+03 8.48607386243E-03 -2.42705283574E-03 7.58266641448E-04
|
|
1.7170000E+03 2.89927762909E-02 -8.49918050317E-03 2.66659132302E-03
|
|
6.1990000E+02 8.49450264258E-02 -2.55853511750E-02 8.03181175282E-03
|
|
2.4160000E+02 2.03826563256E-01 -6.73044678443E-02 2.13636574781E-02
|
|
9.9790000E+01 3.56810621106E-01 -1.39093796564E-01 4.48165818621E-02
|
|
4.3150000E+01 3.46234770521E-01 -2.00559700579E-01 6.76415759398E-02
|
|
1.9140000E+01 1.16242870987E-01 -3.52840509927E-02 1.19593127590E-02
|
|
7.4880000E+00 5.46822740898E-03 4.89884110068E-01 -2.11022287831E-01
|
|
3.2050000E+00 4.59819609683E-04 5.73097149016E-01 -4.22124852061E-01
|
|
1.1960000E+00 -1.42852018528E-04 8.52497204120E-02 7.84350454362E-02
|
|
5.2040000E-01 2.60399113557E-05 -7.00663973783E-03 7.33769283331E-01
|
|
1.9540000E-01 -2.25465303132E-05 2.24258862876E-03 3.90318124667E-01
|
|
Ar s
|
|
1.1960000E+00 1.00000000000E+00
|
|
Ar s
|
|
1.9540000E-01 1.00000000000E+00
|
|
Ar s
|
|
6.8500000E-02 1.00000000000E+00
|
|
Ar p
|
|
7.6180000E+02 2.59347399096E-03 -7.30212564174E-04
|
|
1.8020000E+02 1.95749817206E-02 -5.48465454847E-03
|
|
5.7500000E+01 8.91738698705E-02 -2.58748610879E-02
|
|
2.1240000E+01 2.57298576745E-01 -7.59659852346E-02
|
|
8.3880000E+00 4.38446944204E-01 -1.40997520621E-01
|
|
3.4160000E+00 3.46323029714E-01 -9.23157138475E-02
|
|
1.2060000E+00 5.64074357865E-02 2.83512410444E-01
|
|
4.5230000E-01 -5.20319331553E-03 5.61757083301E-01
|
|
1.5450000E-01 1.63420188949E-03 3.25010829878E-01
|
|
Ar p
|
|
1.2060000E+00 1.00000000000E+00
|
|
Ar p
|
|
1.5450000E-01 1.00000000000E+00
|
|
Ar p
|
|
4.8700000E-02 1.00000000000E+00
|
|
Ar d
|
|
1.2540000E+00 1.00000000000E+00
|
|
Ar d
|
|
4.1000000E-01 1.00000000000E+00
|
|
Ar d
|
|
1.6900000E-01 1.00000000000E+00
|
|
Ar f
|
|
8.9000000E-01 1.00000000000E+00
|
|
Ar f
|
|
4.0600000E-01 1.00000000000E+00
|
|
end
|
|
basis "Ga_aug-cc-pvtz_fi_sf_fw" SPHERICAL
|
|
Ga s
|
|
6.5581573E+06 1.02436895235E-04 -3.27543594363E-05 1.25401501407E-05 -2.93906494739E-06
|
|
9.8202534E+05 3.07007076471E-04 -9.80935556732E-05 3.76055915640E-05 -8.83011890466E-06
|
|
2.2346769E+05 8.61543367864E-04 -2.74276510158E-04 1.05152988245E-04 -2.46197361424E-05
|
|
6.3288291E+04 2.40965327086E-03 -7.66632660928E-04 2.94213028378E-04 -6.90937073451E-05
|
|
2.0642940E+04 6.92549327025E-03 -2.21295805635E-03 8.48558143309E-04 -1.98662664246E-04
|
|
7.4505224E+03 1.95554774234E-02 -6.32264640932E-03 2.42975319384E-03 -5.70778429804E-04
|
|
2.9050744E+03 5.17916265471E-02 -1.71818754499E-02 6.61074504180E-03 -1.54835945281E-03
|
|
1.2042100E+03 1.22769226668E-01 -4.28384154228E-02 1.66184779886E-02 -3.91085623688E-03
|
|
5.2430454E+02 2.42865008563E-01 -9.45335542635E-02 3.70957492194E-02 -8.70526680329E-03
|
|
2.3746563E+02 3.50032869454E-01 -1.68865709926E-01 6.84786677106E-02 -1.62376438676E-02
|
|
1.1057866E+02 2.81603757718E-01 -1.92628117132E-01 8.18122286218E-02 -1.93071905822E-02
|
|
5.1374624E+01 7.66825532767E-02 3.24350823123E-02 -1.54622251104E-02 3.35106814404E-03
|
|
2.4440846E+01 6.12058339687E-04 5.07416147475E-01 -3.14984987099E-01 7.98561990754E-02
|
|
1.1768591E+01 1.48798437276E-03 5.11736740405E-01 -4.70647770277E-01 1.22562713207E-01
|
|
5.3421190E+00 -7.10144528983E-04 1.01150393406E-01 1.20966906829E-01 -3.72737540416E-02
|
|
2.4950360E+00 2.88098022294E-04 -5.34417804401E-04 7.33551130761E-01 -2.62334798517E-01
|
|
1.0987730E+00 -1.22328212786E-04 1.95195974548E-03 4.04651112009E-01 -2.68291671975E-01
|
|
2.6018000E-01 4.72795828563E-05 -4.15191370016E-04 1.69311960890E-02 3.44861953813E-01
|
|
1.2707900E-01 -3.52022058576E-05 3.06525418196E-04 -6.70678205008E-03 5.68881741634E-01
|
|
5.4408000E-02 1.00242371910E-05 -8.85909316099E-05 1.52115641456E-03 2.63756801466E-01
|
|
Ga s
|
|
1.2707900E-01 1.00000000000E+00
|
|
Ga s
|
|
5.4408000E-02 1.00000000000E+00
|
|
Ga s
|
|
1.4398000E-02 1.00000000000E+00
|
|
Ga p
|
|
8.0501674E+03 5.79781818276E-04 -2.20946357096E-04 3.66211467981E-05
|
|
1.9075361E+03 3.39083514565E-03 -1.29353763743E-03 2.07782174795E-04
|
|
6.1862746E+02 1.67834010561E-02 -6.48628023559E-03 1.07750121719E-03
|
|
2.3532417E+02 6.30519693433E-02 -2.47903789992E-02 3.99045937340E-03
|
|
9.8899646E+01 1.77291547934E-01 -7.27838079330E-02 1.22193321500E-02
|
|
4.4248215E+01 3.42656875543E-01 -1.47655642413E-01 2.36746852483E-02
|
|
2.0617429E+01 3.86388306178E-01 -1.74727729656E-01 3.10298973816E-02
|
|
9.7805160E+00 1.80087747459E-01 4.27628503676E-02 -1.49446726955E-02
|
|
4.4412380E+00 2.12489379027E-02 4.27426288479E-01 -7.37884042830E-02
|
|
1.9640450E+00 1.11135201209E-03 4.91497331338E-01 -1.26380720683E-01
|
|
8.3357800E-01 2.75484281250E-04 1.75135439104E-01 2.02588314012E-02
|
|
1.9344500E-01 1.07076671439E-05 6.06786597765E-03 5.07023644029E-01
|
|
5.6117000E-02 -3.63629584825E-06 -7.05723056195E-04 5.99195203597E-01
|
|
Ga p
|
|
1.9344500E-01 1.00000000000E+00
|
|
Ga p
|
|
5.6117000E-02 1.00000000000E+00
|
|
Ga p
|
|
1.9300000E-02 1.00000000000E+00
|
|
Ga d
|
|
2.4414741E+02 2.12445832318E-03
|
|
7.3067595E+01 1.66598547069E-02
|
|
2.7592081E+01 7.02252404341E-02
|
|
1.1546518E+01 1.90037415450E-01
|
|
5.0486280E+00 3.24020314502E-01
|
|
2.1784650E+00 3.66721648797E-01
|
|
9.0025300E-01 2.77290066022E-01
|
|
3.3732700E-01 9.64216287694E-02
|
|
1.1690000E-01 3.76526105518E-03
|
|
Ga d
|
|
3.3732700E-01 1.00000000000E+00
|
|
Ga d
|
|
1.1690000E-01 1.00000000000E+00
|
|
Ga d
|
|
3.8700000E-02 1.00000000000E+00
|
|
Ga f
|
|
2.8810000E-01 1.00000000000E+00
|
|
Ga f
|
|
9.8000000E-02 1.00000000000E+00
|
|
end
|
|
basis "Ge_aug-cc-pvtz_fi_sf_fw" SPHERICAL
|
|
Ge s
|
|
7.4479668E+06 1.03899581163E-04 -3.34153007152E-05 1.29339530760E-05 -3.34072843651E-06
|
|
1.1153182E+06 3.09945626447E-04 -9.95308527492E-05 3.85212589513E-05 -9.96092403899E-06
|
|
2.5384265E+05 8.56226049020E-04 -2.74526983544E-04 1.06453797772E-04 -2.74741914004E-05
|
|
7.1915285E+04 2.34382084420E-03 -7.49537191796E-04 2.90379727201E-04 -7.50950585778E-05
|
|
2.3470181E+04 6.60356275806E-03 -2.12338444764E-03 8.23596986430E-04 -2.12508001109E-04
|
|
8.4774918E+03 1.84090016667E-02 -5.97457402076E-03 2.31801702647E-03 -5.99754584062E-04
|
|
3.3083908E+03 4.85035917605E-02 -1.61564282832E-02 6.28619124705E-03 -1.62267232900E-03
|
|
1.3726054E+03 1.15244090659E-01 -4.01858323317E-02 1.57302143340E-02 -4.07672758187E-03
|
|
5.9822007E+02 2.30764696474E-01 -8.93716451135E-02 3.54326856178E-02 -9.16413984191E-03
|
|
2.7138602E+02 3.42935412270E-01 -1.61880275035E-01 6.60318717429E-02 -1.72379436286E-02
|
|
1.2697795E+02 2.94156208503E-01 -1.96848265278E-01 8.43651870216E-02 -2.19677295733E-02
|
|
6.0222065E+01 9.34291984238E-02 -3.62901679679E-03 9.26491593787E-04 -5.71347863240E-04
|
|
2.8018582E+01 3.73803903557E-03 4.73241526751E-01 -2.87659031024E-01 8.01264826864E-02
|
|
1.3517522E+01 9.30191589540E-04 5.39469051906E-01 -4.90681430602E-01 1.41379471317E-01
|
|
6.3094060E+00 -4.57139606880E-04 1.27656564701E-01 4.48766200012E-02 -1.67722889538E-02
|
|
2.9045340E+00 1.61241057229E-04 1.88178255453E-03 7.31414210239E-01 -2.86289266505E-01
|
|
1.2875560E+00 -8.46296073663E-05 1.88855140108E-03 4.53643398546E-01 -3.23020698424E-01
|
|
3.3655200E-01 3.42530272959E-05 -4.15196897832E-04 2.29046942612E-02 3.30207872984E-01
|
|
1.6773200E-01 -2.43813479457E-05 2.86673709107E-04 -7.97749627232E-03 6.00942821284E-01
|
|
7.1069000E-02 6.56955337466E-06 -8.03773498620E-05 1.70619539485E-03 2.69575651837E-01
|
|
Ge s
|
|
3.3655200E-01 1.00000000000E+00
|
|
Ge s
|
|
7.1069000E-02 1.00000000000E+00
|
|
Ge s
|
|
2.7370000E-02 1.00000000000E+00
|
|
Ge p
|
|
6.9795982E+03 7.98473205643E-04 -3.08202622782E-04 6.05352721525E-05
|
|
1.6541648E+03 4.78669517107E-03 -1.86217796236E-03 3.63899538995E-04
|
|
5.3602865E+02 2.34758961723E-02 -9.21304484279E-03 1.81296281448E-03
|
|
2.0353713E+02 8.56686229036E-02 -3.46018880311E-02 6.78766072160E-03
|
|
8.5237530E+01 2.26526728375E-01 -9.52974498506E-02 1.89170133044E-02
|
|
3.7841962E+01 3.90785251464E-01 -1.76026164000E-01 3.48685924448E-02
|
|
1.7406512E+01 3.51173790965E-01 -1.42217684019E-01 2.83608865620E-02
|
|
7.8814920E+00 1.04096051444E-01 1.93562093332E-01 -4.85909063661E-02
|
|
3.5332130E+00 3.58552253898E-03 5.27512661100E-01 -1.24466478623E-01
|
|
1.5214730E+00 1.84646624699E-03 3.90618391212E-01 -1.17985869032E-01
|
|
5.6270400E-01 -3.93187278006E-04 5.51062029284E-02 1.44601791416E-01
|
|
1.9909300E-01 1.81174929040E-04 -2.99752000895E-03 5.53516313788E-01
|
|
6.7031000E-02 -5.83749788849E-05 1.27007300132E-03 4.62217804805E-01
|
|
Ge p
|
|
5.6270400E-01 1.00000000000E+00
|
|
Ge p
|
|
6.7031000E-02 1.00000000000E+00
|
|
Ge p
|
|
2.1368000E-02 1.00000000000E+00
|
|
Ge d
|
|
2.8223911E+02 1.93047569372E-03
|
|
8.4549957E+01 1.53444228547E-02
|
|
3.2073656E+01 6.59937355509E-02
|
|
1.3497495E+01 1.82971935170E-01
|
|
5.9585500E+00 3.21435162132E-01
|
|
2.6107880E+00 3.71764997479E-01
|
|
1.1039870E+00 2.78008649526E-01
|
|
4.2404900E-01 8.92582705044E-02
|
|
1.5200000E-01 3.02128356880E-03
|
|
Ge d
|
|
4.2404900E-01 1.00000000000E+00
|
|
Ge d
|
|
1.5200000E-01 1.00000000000E+00
|
|
Ge d
|
|
5.2800000E-02 1.00000000000E+00
|
|
Ge f
|
|
3.4580000E-01 1.00000000000E+00
|
|
Ge f
|
|
1.3230000E-01 1.00000000000E+00
|
|
end
|
|
basis "As_aug-cc-pvtz_fi_sf_fw" SPHERICAL
|
|
As s
|
|
8.4823396E+06 1.04953931665E-04 -3.39388105578E-05 1.32798944767E-05 -3.68643710938E-06
|
|
1.2701509E+06 3.11727998778E-04 -1.00602020731E-04 3.93182173233E-05 -1.09211047882E-05
|
|
2.8905696E+05 8.48717217832E-04 -2.73929963851E-04 1.07419305704E-04 -2.98006952368E-05
|
|
8.1879849E+04 2.27685829351E-03 -7.31917156538E-04 2.86307039303E-04 -7.95300949906E-05
|
|
2.6716564E+04 6.29397036572E-03 -2.03605202004E-03 7.98759368098E-04 -2.21516644417E-04
|
|
9.6475842E+03 1.73324608402E-02 -5.64688621118E-03 2.21224303323E-03 -6.14906530972E-04
|
|
3.7641195E+03 4.54555618072E-02 -1.51995619260E-02 5.98024253510E-03 -1.65916811732E-03
|
|
1.5615656E+03 1.08250003282E-01 -3.77350169685E-02 1.49064702419E-02 -4.14959108395E-03
|
|
6.8081467E+02 2.19175483166E-01 -8.44874331393E-02 3.38428369069E-02 -9.40758337048E-03
|
|
3.0924119E+02 3.34878784649E-01 -1.55006420467E-01 6.36281150030E-02 -1.78373731485E-02
|
|
1.4525736E+02 3.04853420238E-01 -1.98894716694E-01 8.59746999584E-02 -2.40792066218E-02
|
|
6.9739048E+01 1.11281439157E-01 -3.36515770112E-02 1.45423167491E-02 -4.42284697751E-03
|
|
3.1770325E+01 7.30780632234E-03 4.38357808117E-01 -2.62521885394E-01 7.84219841260E-02
|
|
1.5391757E+01 2.57886973866E-04 5.58657983218E-01 -5.02073271718E-01 1.55839075865E-01
|
|
7.3415260E+00 -1.45564059947E-04 1.55373553992E-01 -1.93226058526E-02 4.01338868955E-03
|
|
3.3237160E+00 1.47660709628E-05 4.98027548195E-03 7.23070677231E-01 -3.03681508254E-01
|
|
1.4858670E+00 -3.32750582981E-05 1.67119032166E-03 4.93662429587E-01 -3.70771601904E-01
|
|
4.2108600E-01 1.23054598267E-05 -3.57847817573E-04 2.89319761262E-02 3.11914948705E-01
|
|
2.1150000E-01 -8.33361369661E-06 2.27579821526E-04 -8.77940447717E-03 6.30870147909E-01
|
|
8.8974000E-02 2.20322527358E-06 -6.50641185002E-05 1.83377150459E-03 2.78151471239E-01
|
|
As s
|
|
4.2108600E-01 1.00000000000E+00
|
|
As s
|
|
8.8974000E-02 1.00000000000E+00
|
|
As s
|
|
3.3407000E-02 1.00000000000E+00
|
|
As p
|
|
7.4238614E+03 8.27866765241E-04 -3.24332265957E-04 7.15934375930E-05
|
|
1.7595166E+03 4.87545092263E-03 -1.92583199257E-03 4.26124390714E-04
|
|
5.7022916E+02 2.37885931122E-02 -9.47884563308E-03 2.09598504996E-03
|
|
2.1657997E+02 8.65473023490E-02 -3.55137942315E-02 7.89398362202E-03
|
|
9.0734252E+01 2.28357563857E-01 -9.76269215591E-02 2.17575070649E-02
|
|
4.0308791E+01 3.92260047388E-01 -1.79782529486E-01 4.05747811432E-02
|
|
1.8555502E+01 3.48950614669E-01 -1.41511851274E-01 3.08544003647E-02
|
|
8.3965430E+00 1.01751000333E-01 2.04474910660E-01 -5.62487871301E-02
|
|
3.7673670E+00 3.26036928415E-03 5.37741858612E-01 -1.51123358150E-01
|
|
1.6297010E+00 1.77253732555E-03 3.78591675286E-01 -1.18978991157E-01
|
|
5.6826300E-01 -4.25188538235E-04 4.53811626082E-02 2.17618523500E-01
|
|
2.2250300E-01 2.14107240553E-04 -4.67319888481E-03 5.48715684371E-01
|
|
8.0405000E-02 -7.00634378246E-05 1.70524851342E-03 3.97680934253E-01
|
|
As p
|
|
5.6826300E-01 1.00000000000E+00
|
|
As p
|
|
8.0405000E-02 1.00000000000E+00
|
|
As p
|
|
2.6799000E-02 1.00000000000E+00
|
|
As d
|
|
3.2101961E+02 1.79293289742E-03
|
|
9.6249305E+01 1.43843028537E-02
|
|
3.6644963E+01 6.28701892887E-02
|
|
1.5493965E+01 1.77648417856E-01
|
|
6.8911380E+00 3.19638995189E-01
|
|
3.0548310E+00 3.76112400833E-01
|
|
1.3142410E+00 2.77844659619E-01
|
|
5.1343000E-01 8.35168983126E-02
|
|
1.8770000E-01 2.53523000951E-03
|
|
As d
|
|
5.1343000E-01 1.00000000000E+00
|
|
As d
|
|
1.8770000E-01 1.00000000000E+00
|
|
As d
|
|
7.0000000E-02 1.00000000000E+00
|
|
As f
|
|
4.1580000E-01 1.00000000000E+00
|
|
As f
|
|
1.6900000E-01 1.00000000000E+00
|
|
end
|
|
basis "Se_aug-cc-pvtz_fi_sf_fw" SPHERICAL
|
|
Se s
|
|
9.5636000E+06 1.06405048846E-04 -3.45842574267E-05 1.36754468129E-05 -4.01688884324E-06
|
|
1.4321000E+06 3.15345833136E-04 -1.02278076095E-04 4.03678245601E-05 -1.18623162757E-05
|
|
3.2591000E+05 8.47519525112E-04 -2.75217665299E-04 1.09090730220E-04 -3.20257675147E-05
|
|
9.2312000E+04 2.23268819813E-03 -7.21566937017E-04 2.85017624446E-04 -8.37598913490E-05
|
|
3.0116000E+04 6.06086788406E-03 -1.97194950422E-03 7.82146972319E-04 -2.29514452546E-04
|
|
1.0872000E+04 1.64871206944E-02 -5.39390905153E-03 2.13377312796E-03 -6.27526037231E-04
|
|
4.2401000E+03 4.30178081625E-02 -1.44405777787E-02 5.74344640492E-03 -1.68605257324E-03
|
|
1.7584000E+03 1.02575208778E-01 -3.57830754595E-02 1.42665944170E-02 -4.20160504723E-03
|
|
7.6659000E+02 2.09515843857E-01 -8.05103141751E-02 3.25782237409E-02 -9.58141306366E-03
|
|
3.4843000E+02 3.27355786281E-01 -1.49307545477E-01 6.17213747286E-02 -1.83054407907E-02
|
|
1.6403000E+02 3.12939328519E-01 -1.99517464712E-01 8.69721156206E-02 -2.57755444267E-02
|
|
7.9142000E+01 1.27202071180E-01 -5.61423284153E-02 2.48272248610E-02 -7.76123268803E-03
|
|
3.5524000E+01 1.06814913739E-02 4.07542088266E-01 -2.42121922882E-01 7.65382998244E-02
|
|
1.7305000E+01 -3.77426245470E-04 5.69973978266E-01 -5.07428297245E-01 1.66758908183E-01
|
|
8.3784000E+00 1.49235392302E-04 1.80846082827E-01 -6.98786100303E-02 2.30064757136E-02
|
|
3.7405000E+00 -1.18550619199E-04 8.17635347589E-03 7.12839979272E-01 -3.18352639834E-01
|
|
1.6890000E+00 1.97120717388E-05 1.36251745686E-03 5.23879252028E-01 -4.10908104474E-01
|
|
5.0927000E-01 -1.21432779962E-05 -2.65324133315E-04 3.42676932423E-02 3.03358057454E-01
|
|
2.5520000E-01 8.08140774233E-06 1.48364104726E-04 -9.06739765125E-03 6.57990679734E-01
|
|
1.0651000E-01 -1.93644293526E-06 -4.71905384978E-05 1.90706306122E-03 2.77647290904E-01
|
|
Se s
|
|
5.0927000E-01 1.00000000000E+00
|
|
Se s
|
|
1.0651000E-01 1.00000000000E+00
|
|
Se s
|
|
3.9201000E-02 1.00000000000E+00
|
|
Se p
|
|
8.0043000E+03 8.40546202002E-04 -3.34127671806E-04 8.04223413666E-05
|
|
1.8969000E+03 4.84892842930E-03 -1.94311647158E-03 4.70355889728E-04
|
|
6.1471000E+02 2.35516748407E-02 -9.52349356850E-03 2.29603958957E-03
|
|
2.3350000E+02 8.56413090422E-02 -3.56517775900E-02 8.67323995961E-03
|
|
9.7856000E+01 2.26599803780E-01 -9.83382841816E-02 2.38910701140E-02
|
|
4.3514000E+01 3.91013934864E-01 -1.81866901503E-01 4.50480767699E-02
|
|
2.0063000E+01 3.50344770827E-01 -1.44727966124E-01 3.40308432151E-02
|
|
9.1127000E+00 1.03925820753E-01 2.03396194320E-01 -6.07683189899E-02
|
|
4.1063000E+00 3.56900093490E-03 5.42054873185E-01 -1.71719078368E-01
|
|
1.7949000E+00 1.72214754175E-03 3.76042252462E-01 -1.23712585456E-01
|
|
6.2432000E-01 -4.23911153353E-04 4.26962597448E-02 2.69886716759E-01
|
|
2.4615000E-01 2.05676944703E-04 -4.46113163052E-03 5.67380344094E-01
|
|
8.8917000E-02 -6.91621207185E-05 1.71391131638E-03 3.33868121082E-01
|
|
Se p
|
|
6.2432000E-01 1.00000000000E+00
|
|
Se p
|
|
8.8917000E-02 1.00000000000E+00
|
|
Se p
|
|
3.0251000E-02 1.00000000000E+00
|
|
Se d
|
|
3.6185000E+02 1.67997838290E-03
|
|
1.0855000E+02 1.35833434643E-02
|
|
4.1433000E+01 6.02772351687E-02
|
|
1.7579000E+01 1.73270810382E-01
|
|
7.8627000E+00 3.18249155856E-01
|
|
3.5180000E+00 3.79889221792E-01
|
|
1.5348000E+00 2.77315235149E-01
|
|
6.0813000E-01 7.91345238307E-02
|
|
2.2200000E-01 2.28885947857E-03
|
|
Se d
|
|
6.0813000E-01 1.00000000000E+00
|
|
Se d
|
|
2.2200000E-01 1.00000000000E+00
|
|
Se d
|
|
8.3700000E-02 1.00000000000E+00
|
|
Se f
|
|
4.6200000E-01 1.00000000000E+00
|
|
Se f
|
|
1.8800000E-01 1.00000000000E+00
|
|
end
|
|
basis "Br_aug-cc-pvtz_fi_sf_fw" SPHERICAL
|
|
Br s
|
|
1.0639000E+07 1.08878239640E-04 -3.55598539555E-05 1.42033794777E-05 -4.36712292463E-06
|
|
1.5934000E+06 3.21661783073E-04 -1.04844930298E-04 4.17839689299E-05 -1.28509891606E-05
|
|
3.6261000E+05 8.54941405935E-04 -2.79205880880E-04 1.11805334853E-04 -3.43604107321E-05
|
|
1.0270000E+05 2.21633406060E-03 -7.20184577202E-04 2.87225665308E-04 -8.83451902578E-05
|
|
3.3501000E+04 5.91612772804E-03 -1.93555579555E-03 7.75760335648E-04 -2.38292350634E-04
|
|
1.2093000E+04 1.58932532981E-02 -5.22301226568E-03 2.08611201950E-03 -6.42162661775E-04
|
|
4.7159000E+03 4.12130000894E-02 -1.38908935538E-02 5.58230959911E-03 -1.71540419495E-03
|
|
1.9556000E+03 9.82321820928E-02 -3.43296631042E-02 1.38141151469E-02 -4.25810260419E-03
|
|
8.5261000E+02 2.01885095020E-01 -7.74615158107E-02 3.16540261952E-02 -9.74435523667E-03
|
|
3.8767000E+02 3.20913939712E-01 -1.44900717643E-01 6.03586693817E-02 -1.87370256194E-02
|
|
1.8268000E+02 3.18792706007E-01 -1.99483971337E-01 8.76812557650E-02 -2.72026619672E-02
|
|
8.8245000E+01 1.40269468533E-01 -7.26487352841E-02 3.25320657212E-02 -1.05442820468E-02
|
|
3.9263000E+01 1.36423191150E-02 3.81727377531E-01 -2.26154280341E-01 7.48880851917E-02
|
|
1.9234000E+01 -9.13786423869E-04 5.76308064849E-01 -5.09741838206E-01 1.75457805302E-01
|
|
9.4057000E+00 3.97410576362E-04 2.02962289633E-01 -1.09987303006E-01 3.97365978710E-02
|
|
4.1601000E+00 -2.29735556783E-04 1.11801718400E-02 7.02282102253E-01 -3.30501856893E-01
|
|
1.8995000E+00 6.85801085249E-05 1.02879471886E-03 5.47280578361E-01 -4.45932102985E-01
|
|
6.0472000E-01 -3.51123072027E-05 -1.66571021940E-04 3.92418649498E-02 2.96287646479E-01
|
|
3.0114000E-01 2.22822472607E-05 6.94292716189E-05 -8.97381466154E-03 6.80841832927E-01
|
|
1.2515000E-01 -5.36217942307E-06 -3.11072141222E-05 1.94362395015E-03 2.78271135452E-01
|
|
Br s
|
|
6.0472000E-01 1.00000000000E+00
|
|
Br s
|
|
1.2515000E-01 1.00000000000E+00
|
|
Br s
|
|
4.1601000E-02 1.00000000000E+00
|
|
Br p
|
|
8.6765000E+03 8.45763591590E-04 -3.40935019056E-04 8.78443747584E-05
|
|
2.0559000E+03 4.77034719083E-03 -1.93780095356E-03 5.02671388705E-04
|
|
6.6623000E+02 2.30621894776E-02 -9.45743265528E-03 2.44079412748E-03
|
|
2.5310000E+02 8.38830727985E-02 -3.53886316153E-02 9.22835173587E-03
|
|
1.0612000E+02 2.23034785641E-01 -9.81521242139E-02 2.55311356902E-02
|
|
4.7242000E+01 3.88325889586E-01 -1.82988163392E-01 4.86487484813E-02
|
|
2.1825000E+01 3.53486677614E-01 -1.49894714283E-01 3.76986304038E-02
|
|
9.9684000E+00 1.08435524864E-01 1.96116547309E-01 -6.31363319582E-02
|
|
4.5171000E+00 4.21637543936E-03 5.43446536172E-01 -1.87930413956E-01
|
|
1.9982000E+00 1.69415807738E-03 3.79117849979E-01 -1.31851056543E-01
|
|
7.0988000E-01 -4.28463002878E-04 4.33872064306E-02 2.97738822399E-01
|
|
2.8145000E-01 1.97956113233E-04 -4.03693960844E-03 5.72350179298E-01
|
|
1.0204000E-01 -6.89786550378E-05 1.71254762536E-03 3.06360082898E-01
|
|
Br p
|
|
7.0988000E-01 1.00000000000E+00
|
|
Br p
|
|
1.0204000E-01 1.00000000000E+00
|
|
Br p
|
|
3.5142000E-02 1.00000000000E+00
|
|
Br d
|
|
4.0383000E+02 1.59384880640E-03
|
|
1.2117000E+02 1.29608216006E-02
|
|
4.6345000E+01 5.82502871739E-02
|
|
1.9721000E+01 1.69847221385E-01
|
|
8.8624000E+00 3.17283813708E-01
|
|
3.9962000E+00 3.83118989230E-01
|
|
1.7636000E+00 2.76413547989E-01
|
|
7.0619000E-01 7.53558330876E-02
|
|
2.6390000E-01 2.07149428205E-03
|
|
Br d
|
|
7.0619000E-01 1.00000000000E+00
|
|
Br d
|
|
2.6390000E-01 1.00000000000E+00
|
|
Br d
|
|
1.0470000E-01 1.00000000000E+00
|
|
Br f
|
|
5.5150000E-01 1.00000000000E+00
|
|
Br f
|
|
2.5800000E-01 1.00000000000E+00
|
|
end
|
|
basis "Kr_aug-cc-pvtz_fi_sf_fw" SPHERICAL
|
|
Kr s
|
|
1.1718113E+07 1.11764990350E-04 -3.66735595483E-05 1.47894216232E-05 -4.72349540892E-06
|
|
1.7546044E+06 3.30102049067E-04 -1.08121315129E-04 4.34971963112E-05 -1.38943722365E-05
|
|
3.9928132E+05 8.68580503160E-04 -2.85186986350E-04 1.15308509826E-04 -3.68124268847E-05
|
|
1.1308457E+05 2.21977058792E-03 -7.25208787284E-04 2.91954570982E-04 -9.32664656832E-05
|
|
3.6885925E+04 5.83390953778E-03 -1.91898947821E-03 7.76761111462E-04 -2.47853312923E-04
|
|
1.3312209E+04 1.54859229889E-02 -5.11299309255E-03 2.06135647449E-03 -6.59066138932E-04
|
|
5.1899883E+03 3.99033587506E-02 -1.35061161548E-02 5.48146412165E-03 -1.74971363858E-03
|
|
2.1516597E+03 9.49771506568E-02 -3.32774103924E-02 1.35126897430E-02 -4.32605433613E-03
|
|
9.3803251E+02 1.95991236132E-01 -7.51908038996E-02 3.10185922441E-02 -9.91823725659E-03
|
|
4.2655732E+02 3.15605175757E-01 -1.41575178789E-01 5.94420625552E-02 -1.91666447342E-02
|
|
2.0106660E+02 3.22940013835E-01 -1.99202099592E-01 8.82814307735E-02 -2.84521760816E-02
|
|
9.7097605E+01 1.50694863472E-01 -8.48069077969E-02 3.83561424743E-02 -1.28564834991E-02
|
|
4.2998724E+01 1.61729952568E-02 3.60489041426E-01 -2.13714541262E-01 7.35915422448E-02
|
|
2.1177075E+01 -1.34285704888E-03 5.79586001590E-01 -5.10759497873E-01 1.82742708639E-01
|
|
1.0426752E+01 5.94669253872E-04 2.21799157398E-01 -1.42227654952E-01 5.44479551816E-02
|
|
4.5850080E+00 -3.19410413151E-04 1.38922800798E-02 6.92697740640E-01 -3.41208396155E-01
|
|
2.1176030E+00 1.11599726008E-04 7.05028897272E-04 5.65407428514E-01 -4.76717452181E-01
|
|
7.0705700E-01 -5.52172649020E-05 -7.79281532870E-05 4.38696548641E-02 2.91294668190E-01
|
|
3.4922500E-01 3.36725891911E-05 7.26391788344E-07 -8.60841690695E-03 7.00138039036E-01
|
|
1.4482100E-01 -8.02722161440E-06 -1.85398765004E-05 1.95616784876E-03 2.79043171865E-01
|
|
Kr s
|
|
7.0705700E-01 1.00000000000E+00
|
|
Kr s
|
|
1.4482100E-01 1.00000000000E+00
|
|
Kr s
|
|
5.1985000E-02 1.00000000000E+00
|
|
Kr p
|
|
9.3663090E+03 8.54224085984E-04 -3.49083923625E-04 9.44497070240E-05
|
|
2.2195543E+03 4.71019073385E-03 -1.93901736118E-03 5.28504824560E-04
|
|
7.1945288E+02 2.26419626589E-02 -9.41367270259E-03 2.55125900888E-03
|
|
2.7346446E+02 8.22764578186E-02 -3.51680966938E-02 9.63855432499E-03
|
|
1.1475225E+02 2.19606559639E-01 -9.79717936162E-02 2.67696965491E-02
|
|
5.1155569E+01 3.85517341943E-01 -1.84001039181E-01 5.14673518107E-02
|
|
2.3682676E+01 3.56366342628E-01 -1.54916922306E-01 4.09508883098E-02
|
|
1.0875484E+01 1.12933953925E-01 1.88873213967E-01 -6.44666069846E-02
|
|
4.9551310E+00 4.90206771880E-03 5.44610971192E-01 -2.01211754956E-01
|
|
2.2172670E+00 1.66167718048E-03 3.82524079687E-01 -1.38992846935E-01
|
|
8.0641000E-01 -4.25640146007E-04 4.41930391405E-02 3.16416189207E-01
|
|
3.2215400E-01 2.04627466847E-04 -4.43857052793E-03 5.72481285550E-01
|
|
1.1761900E-01 -6.21635365247E-05 1.29886778183E-03 2.92146620914E-01
|
|
Kr p
|
|
8.0641000E-01 1.00000000000E+00
|
|
Kr p
|
|
1.1761900E-01 1.00000000000E+00
|
|
Kr p
|
|
4.0033000E-02 1.00000000000E+00
|
|
Kr d
|
|
4.4616133E+02 1.53183177513E-03
|
|
1.3396477E+02 1.24911918017E-02
|
|
5.1345907E+01 5.66777770872E-02
|
|
2.1916906E+01 1.67078509746E-01
|
|
9.8937250E+00 3.16446714835E-01
|
|
4.4925270E+00 3.85818272136E-01
|
|
2.0022930E+00 2.75375982788E-01
|
|
8.0840900E-01 7.22122050032E-02
|
|
3.0060000E-01 1.89816006666E-03
|
|
Kr d
|
|
8.0840900E-01 1.00000000000E+00
|
|
Kr d
|
|
3.0060000E-01 1.00000000000E+00
|
|
Kr d
|
|
1.2570000E-01 1.00000000000E+00
|
|
Kr f
|
|
6.6220000E-01 1.00000000000E+00
|
|
Kr f
|
|
3.2800000E-01 1.00000000000E+00
|
|
end
|