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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_sc" SPHERICAL
|
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H s
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3.3870000E+01 6.06858578179E-03
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5.0950000E+00 4.53098963944E-02
|
|
1.1590000E+00 2.02826206239E-01
|
|
3.2580000E-01 5.03901665751E-01
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|
1.0270000E-01 3.83408591859E-01
|
|
H s
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|
3.2580000E-01 9.99980482701E-01
|
|
H s
|
|
1.0270000E-01 9.99993847536E-01
|
|
H s
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2.5260000E-02 9.99998486733E-01
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H p
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1.4070000E+00 9.99859550230E-01
|
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H p
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3.8800000E-01 9.99961262219E-01
|
|
H p
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|
1.0200000E-01 9.99989815856E-01
|
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H d
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1.0570000E+00 9.99852285026E-01
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H d
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2.4700000E-01 9.99965475201E-01
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end
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basis "He_aug-cc-pvtz_fi_sf_sc" SPHERICAL
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He s
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2.3400000E+02 2.58822428627E-03
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3.5160000E+01 1.95369501624E-02
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7.9890000E+00 9.10073398226E-02
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2.2120000E+00 2.72056504872E-01
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6.6690000E-01 4.78051917923E-01
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2.0890000E-01 3.07709381008E-01
|
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He s
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6.6690000E-01 9.99960050249E-01
|
|
He s
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2.0890000E-01 9.99987485534E-01
|
|
He s
|
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5.1380000E-02 9.99996921954E-01
|
|
He p
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3.0440000E+00 9.99696226844E-01
|
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He p
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7.5800000E-01 9.99924326365E-01
|
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He p
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1.9930000E-01 9.99980101314E-01
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He d
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1.9650000E+00 9.99725452684E-01
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He d
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4.5920000E-01 9.99935817903E-01
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end
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basis "B_aug-cc-pvtz_fi_sf_sc" SPHERICAL
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B s
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5.4730000E+03 5.56840543166E-04 -1.12578715702E-04
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8.2090000E+02 4.29915221247E-03 -8.70401416436E-04
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1.8680000E+02 2.19792002257E-02 -4.49146693539E-03
|
|
5.2830000E+01 8.45083185597E-02 -1.77053591352E-02
|
|
1.7080000E+01 2.38623444450E-01 -5.36694059110E-02
|
|
5.9990000E+00 4.34998759230E-01 -1.19039280419E-01
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2.2080000E+00 3.41735928025E-01 -1.65662367117E-01
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5.8790000E-01 3.68108958008E-02 1.20497656300E-01
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|
2.4150000E-01 -9.53190049907E-03 5.95993880414E-01
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8.6100000E-02 2.36435622007E-03 4.10659619887E-01
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B s
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5.8790000E-01 9.99964782351E-01
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B s
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8.6100000E-02 9.99994841986E-01
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B s
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2.9140000E-02 9.99998254292E-01
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B p
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1.2050000E+01 1.31199702431E-02
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2.6130000E+00 7.98844759934E-02
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7.4750000E-01 2.77211679859E-01
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2.3850000E-01 5.04180071368E-01
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7.6980000E-02 3.53803663599E-01
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B p
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|
2.3850000E-01 9.99976187633E-01
|
|
B p
|
|
7.6980000E-02 9.99992313933E-01
|
|
B p
|
|
2.0960000E-02 9.99997907229E-01
|
|
B d
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6.6100000E-01 9.99907616931E-01
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B d
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1.9900000E-01 9.99972184152E-01
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B d
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|
6.0400000E-02 9.99991557119E-01
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B f
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4.9000000E-01 9.99911948914E-01
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B f
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1.6300000E-01 9.99970706572E-01
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end
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basis "C_aug-cc-pvtz_fi_sf_sc" SPHERICAL
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C s
|
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8.2360000E+03 5.33271384833E-04 -1.13985535456E-04
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1.2350000E+03 4.11949600362E-03 -8.83150608117E-04
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2.8080000E+02 2.11304425554E-02 -4.56263231824E-03
|
|
7.9270000E+01 8.19540345673E-02 -1.82109821671E-02
|
|
2.5590000E+01 2.34924544074E-01 -5.59477774171E-02
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8.9970000E+00 4.34340228405E-01 -1.27284984559E-01
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3.3190000E+00 3.45805583573E-01 -1.70625450326E-01
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9.0590000E-01 3.92200599809E-02 1.42550053624E-01
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3.6430000E-01 -8.96210182105E-03 6.00776776068E-01
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1.2850000E-01 2.38261624784E-03 3.91573898883E-01
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C s
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|
9.0590000E-01 9.99945734612E-01
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C s
|
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1.2850000E-01 9.99992301952E-01
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C s
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4.4020000E-02 9.99997362871E-01
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C p
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1.8710000E+01 1.39361104866E-02
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4.1330000E+00 8.64105569185E-02
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1.2000000E+00 2.87303150989E-01
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3.8270000E-01 4.89255440901E-01
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1.2090000E-01 3.61101835071E-01
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C p
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3.8270000E-01 9.99961791334E-01
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C p
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1.2090000E-01 9.99987928833E-01
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C p
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3.5690000E-02 9.99996436507E-01
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C d
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1.0970000E+00 9.99846696531E-01
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C d
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3.1800000E-01 9.99955551828E-01
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C d
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1.0000000E-01 9.99986021854E-01
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C f
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7.6100000E-01 9.99863262740E-01
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C f
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2.6800000E-01 9.99951838138E-01
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end
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basis "N_aug-cc-pvtz_fi_sf_sc" SPHERICAL
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N s
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1.1420000E+04 5.25678840526E-04 -1.16469295076E-04
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1.7120000E+03 4.06098857812E-03 -9.03184014115E-04
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3.8930000E+02 2.08339586406E-02 -4.66232724402E-03
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1.1000000E+02 8.08684966142E-02 -1.86654491227E-02
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3.5570000E+01 2.33231152255E-01 -5.76941361252E-02
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1.2540000E+01 4.33448702831E-01 -1.32848081327E-01
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4.6440000E+00 3.47027839386E-01 -1.73194123952E-01
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1.2930000E+00 4.09777879386E-02 1.55870564185E-01
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5.1180000E-01 -8.48169322818E-03 6.03926083644E-01
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1.7870000E-01 2.38318030093E-03 3.80266911839E-01
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N s
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1.2930000E+00 9.99922549570E-01
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N s
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1.7870000E-01 9.99989294677E-01
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N s
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5.7600000E-02 9.99996549332E-01
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N p
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2.6630000E+01 1.45411606540E-02
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5.9480000E+00 9.11823770334E-02
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1.7420000E+00 2.94410631845E-01
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5.5500000E-01 4.80237103577E-01
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1.7250000E-01 3.64441258495E-01
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N p
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5.5500000E-01 9.99944590589E-01
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N p
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1.7250000E-01 9.99982777023E-01
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N p
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4.9100000E-02 9.99995097588E-01
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N d
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1.6540000E+00 9.99768887918E-01
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N d
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4.6900000E-01 9.99934448318E-01
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N d
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1.5100000E-01 9.99978893259E-01
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N f
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1.0930000E+00 9.99803628813E-01
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N f
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3.6400000E-01 9.99934588071E-01
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end
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basis "O_aug-cc-pvtz_fi_sf_sc" SPHERICAL
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O s
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1.5330000E+04 5.11456078860E-04 -1.16265395665E-04
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2.2990000E+03 3.94954193247E-03 -9.01791122161E-04
|
|
5.2240000E+02 2.03171149924E-02 -4.66372853752E-03
|
|
1.4730000E+02 7.93584706831E-02 -1.88147121062E-02
|
|
4.7550000E+01 2.30885630333E-01 -5.86417647208E-02
|
|
1.6760000E+01 4.32962239872E-01 -1.36757280121E-01
|
|
6.2070000E+00 3.49671748127E-01 -1.75491020166E-01
|
|
1.7520000E+00 4.25505182629E-02 1.62880046718E-01
|
|
6.8820000E-01 -8.12469717402E-03 6.04381539324E-01
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|
2.3840000E-01 2.37401558999E-03 3.76132302270E-01
|
|
O s
|
|
1.7520000E+00 9.99895060534E-01
|
|
O s
|
|
2.3840000E-01 9.99985718336E-01
|
|
O s
|
|
7.3760000E-02 9.99995581236E-01
|
|
O p
|
|
3.4460000E+01 1.59236028938E-02
|
|
7.7490000E+00 9.96609974823E-02
|
|
2.2800000E+00 3.09522336728E-01
|
|
7.1560000E-01 4.87227095340E-01
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2.1400000E-01 3.42076287701E-01
|
|
O p
|
|
7.1560000E-01 9.99928558776E-01
|
|
O p
|
|
2.1400000E-01 9.99978633677E-01
|
|
O p
|
|
5.9740000E-02 9.99994035243E-01
|
|
O d
|
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2.3140000E+00 9.99676717990E-01
|
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O d
|
|
6.4500000E-01 9.99909852785E-01
|
|
O d
|
|
2.1400000E-01 9.99970087588E-01
|
|
O f
|
|
1.4280000E+00 9.99743468439E-01
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O f
|
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5.0000000E-01 9.99910152231E-01
|
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end
|
|
basis "F_aug-cc-pvtz_fi_sf_sc" SPHERICAL
|
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F s
|
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1.9500000E+04 5.11437345512E-04 -1.18492651650E-04
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|
2.9230000E+03 3.94842471311E-03 -9.19446444730E-04
|
|
6.6450000E+02 2.02938394240E-02 -4.74728081863E-03
|
|
1.8750000E+02 7.92336934939E-02 -1.91769092665E-02
|
|
6.0620000E+01 2.30690092293E-01 -5.98028529456E-02
|
|
2.1420000E+01 4.32647988484E-01 -1.40177076480E-01
|
|
7.9500000E+00 3.49213427349E-01 -1.76108068332E-01
|
|
2.2570000E+00 4.30642628782E-02 1.73135700100E-01
|
|
8.8150000E-01 -7.85492107589E-03 6.05031208980E-01
|
|
3.0410000E-01 2.37353274074E-03 3.68115905814E-01
|
|
F s
|
|
2.2570000E+00 9.99864819613E-01
|
|
F s
|
|
3.0410000E-01 9.99981782615E-01
|
|
F s
|
|
9.1580000E-02 9.99994513697E-01
|
|
F p
|
|
4.3880000E+01 1.67000435590E-02
|
|
9.9260000E+00 1.04528517552E-01
|
|
2.9300000E+00 3.17193902489E-01
|
|
9.1320000E-01 4.87131606284E-01
|
|
2.6720000E-01 3.34636516104E-01
|
|
F p
|
|
9.1320000E-01 9.99908834671E-01
|
|
F p
|
|
2.6720000E-01 9.99973322293E-01
|
|
F p
|
|
7.3610000E-02 9.99992650407E-01
|
|
F d
|
|
3.1070000E+00 9.99566013121E-01
|
|
F d
|
|
8.5500000E-01 9.99880508569E-01
|
|
F d
|
|
2.9200000E-01 9.99959185700E-01
|
|
F f
|
|
1.9170000E+00 9.99655674632E-01
|
|
F f
|
|
7.2400000E-01 9.99869909449E-01
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|
end
|
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basis "Ne_aug-cc-pvtz_fi_sf_sc" SPHERICAL
|
|
Ne s
|
|
2.4350000E+04 5.06819061574E-04 -1.19175591674E-04
|
|
3.6500000E+03 3.91247387416E-03 -9.25066889465E-04
|
|
8.2960000E+02 2.01126029649E-02 -4.77455972836E-03
|
|
2.3400000E+02 7.86954432773E-02 -1.93485746212E-02
|
|
7.5610000E+01 2.29991480024E-01 -6.05594964760E-02
|
|
2.6730000E+01 4.32444841236E-01 -1.42720676777E-01
|
|
9.9270000E+00 3.49709909400E-01 -1.76851814612E-01
|
|
2.8360000E+00 4.36996370177E-02 1.79248371840E-01
|
|
1.1020000E+00 -7.60035586731E-03 6.05804528811E-01
|
|
3.7820000E-01 2.36148666589E-03 3.63363367445E-01
|
|
Ne s
|
|
2.8360000E+00 9.99830151225E-01
|
|
Ne s
|
|
3.7820000E-01 9.99977343761E-01
|
|
Ne s
|
|
1.1330000E-01 9.99993212528E-01
|
|
Ne p
|
|
5.4700000E+01 1.71989474479E-02
|
|
1.2430000E+01 1.07739970797E-01
|
|
3.6790000E+00 3.21608847881E-01
|
|
1.1430000E+00 4.84972487160E-01
|
|
3.3000000E-01 3.32587502251E-01
|
|
Ne p
|
|
1.1430000E+00 9.99885898101E-01
|
|
Ne p
|
|
3.3000000E-01 9.99967052589E-01
|
|
Ne p
|
|
9.1750000E-02 9.99990839246E-01
|
|
Ne d
|
|
4.0140000E+00 9.99439445306E-01
|
|
Ne d
|
|
1.0960000E+00 9.99846836242E-01
|
|
Ne d
|
|
3.8600000E-01 9.99946048071E-01
|
|
Ne f
|
|
2.5440000E+00 9.99543143500E-01
|
|
Ne f
|
|
1.0840000E+00 9.99805245233E-01
|
|
end
|
|
basis "Al_aug-cc-pvtz_fi_sf_sc" SPHERICAL
|
|
Al s
|
|
2.0550000E+05 6.92979400776E-05 -1.80689271547E-05 4.17292306338E-06
|
|
3.0780000E+04 5.36560323924E-04 -1.40155775628E-04 3.23456903668E-05
|
|
7.0060000E+03 2.80127478624E-03 -7.31731990741E-04 1.69077480886E-04
|
|
1.9850000E+03 1.15976944763E-02 -3.05586967797E-03 7.05415926243E-04
|
|
6.4910000E+02 4.01218350490E-02 -1.07202759444E-02 2.48249154541E-03
|
|
2.3500000E+02 1.15542240268E-01 -3.23975912390E-02 7.50948555054E-03
|
|
9.1620000E+01 2.61210023400E-01 -8.06511943828E-02 1.89007382580E-02
|
|
3.7670000E+01 3.95671587284E-01 -1.56929807416E-01 3.73295507225E-02
|
|
1.5910000E+01 2.83229604826E-01 -1.66786145823E-01 4.15094009075E-02
|
|
5.8500000E+00 4.41134594576E-02 1.29951432503E-01 -3.62245077314E-02
|
|
2.5420000E+00 -4.85117292267E-03 5.61985498791E-01 -1.75946507396E-01
|
|
1.0570000E+00 2.58815640583E-03 4.33726071895E-01 -2.74768537914E-01
|
|
2.9310000E-01 -1.07813646080E-03 3.48419089083E-02 1.12285154865E-01
|
|
1.4550000E-01 7.14698309136E-04 -1.10710335761E-02 6.52081589345E-01
|
|
5.6500000E-02 -1.76647401880E-04 2.11658468360E-03 3.92279612484E-01
|
|
Al s
|
|
2.9310000E-01 9.99982441560E-01
|
|
Al s
|
|
5.6500000E-02 9.99996615230E-01
|
|
Al s
|
|
2.2100000E-02 9.99998676041E-01
|
|
Al p
|
|
4.4440000E+02 1.64938711276E-03 -2.90018095556E-04
|
|
1.0510000E+02 1.31525651219E-02 -2.43660232366E-03
|
|
3.3470000E+01 6.14135081375E-02 -1.08904790794E-02
|
|
1.2330000E+01 1.88015043156E-01 -3.64266099674E-02
|
|
4.8690000E+00 3.60274642044E-01 -6.40031986767E-02
|
|
1.9610000E+00 4.07999003995E-01 -9.70445600014E-02
|
|
7.8340000E-01 1.88402672602E-01 1.49022536313E-02
|
|
1.8880000E-01 9.72383594519E-03 5.02695021844E-01
|
|
5.5570000E-02 -1.20596243227E-03 5.98647277104E-01
|
|
Al p
|
|
7.8340000E-01 9.99921790941E-01
|
|
Al p
|
|
5.5570000E-02 9.99994451594E-01
|
|
Al p
|
|
1.4600000E-02 9.99998542248E-01
|
|
Al d
|
|
3.3300000E-01 9.99953455384E-01
|
|
Al d
|
|
1.0900000E-01 9.99984763854E-01
|
|
Al d
|
|
3.5600000E-02 9.99995023703E-01
|
|
Al f
|
|
2.4400000E-01 9.99956150815E-01
|
|
Al f
|
|
8.5800000E-02 9.99984580146E-01
|
|
end
|
|
basis "Si_aug-cc-pvtz_fi_sf_sc" SPHERICAL
|
|
Si s
|
|
2.5490000E+05 6.40310571755E-05 -1.71124467179E-05 4.39138704819E-06
|
|
3.8190000E+04 4.95719126745E-04 -1.32580661538E-04 3.40018634121E-05
|
|
8.6900000E+03 2.58770021115E-03 -6.93072696258E-04 1.77942794354E-04
|
|
2.4620000E+03 1.07238379925E-02 -2.89046744169E-03 7.41516041646E-04
|
|
8.0480000E+02 3.72138234069E-02 -1.01894674996E-02 2.62181379111E-03
|
|
2.9130000E+02 1.08052273602E-01 -3.08756449420E-02 7.95503957944E-03
|
|
1.1360000E+02 2.48357660782E-01 -7.81370437326E-02 2.03516051041E-02
|
|
4.6750000E+01 3.90206553658E-01 -1.54420139682E-01 4.08638074909E-02
|
|
1.9820000E+01 3.00417759430E-01 -1.78730193011E-01 4.95162874060E-02
|
|
7.7080000E+00 5.54363472109E-02 8.33554845229E-02 -2.60205436316E-02
|
|
3.3400000E+00 -3.97962884424E-03 5.48630157113E-01 -1.91811988923E-01
|
|
1.4020000E+00 2.55228136949E-03 4.76681351720E-01 -3.17412819506E-01
|
|
4.3870000E-01 -1.02574198915E-03 4.62726634609E-02 1.00611570693E-01
|
|
2.0700000E-01 6.00820288662E-04 -1.03328154051E-02 6.81679600870E-01
|
|
7.9440000E-02 -1.52264510575E-04 2.11632258296E-03 3.90777442602E-01
|
|
Si s
|
|
4.3870000E-01 9.99973719645E-01
|
|
Si s
|
|
7.9440000E-02 9.99995240965E-01
|
|
Si s
|
|
3.3000000E-02 9.99998023050E-01
|
|
Si p
|
|
4.8150000E+02 1.94934514640E-03 -4.08558493141E-04
|
|
1.1390000E+02 1.54680610739E-02 -3.36860516846E-03
|
|
3.6230000E+01 7.16366427870E-02 -1.52262624747E-02
|
|
1.3340000E+01 2.13223995964E-01 -4.87707839638E-02
|
|
5.2520000E+00 3.90089187385E-01 -8.45898041890E-02
|
|
2.1200000E+00 3.93107701702E-01 -1.12360121088E-01
|
|
8.5610000E-01 1.32300367934E-01 6.57867407360E-02
|
|
2.5280000E-01 3.99330597360E-03 5.35327024209E-01
|
|
7.8890000E-02 3.71103671884E-04 5.38391815125E-01
|
|
Si p
|
|
8.5610000E-01 9.99914534161E-01
|
|
Si p
|
|
7.8890000E-02 9.99992123232E-01
|
|
Si p
|
|
2.3700000E-02 9.99997633652E-01
|
|
Si d
|
|
4.8100000E-01 9.99932771284E-01
|
|
Si d
|
|
1.5900000E-01 9.99977775064E-01
|
|
Si d
|
|
5.5600000E-02 9.99992228068E-01
|
|
Si f
|
|
3.3600000E-01 9.99939619235E-01
|
|
Si f
|
|
1.2500000E-01 9.99977535451E-01
|
|
end
|
|
basis "P_aug-cc-pvtz_fi_sf_sc" SPHERICAL
|
|
P s
|
|
3.1240000E+05 5.93155570842E-05 -1.61885700616E-05 4.46321904557E-06
|
|
4.6800000E+04 4.59186886047E-04 -1.25295921517E-04 3.45156965501E-05
|
|
1.0650000E+04 2.39509780499E-03 -6.55314622192E-04 1.80778115378E-04
|
|
3.0180000E+03 9.92978445279E-03 -2.72830583263E-03 7.51724576572E-04
|
|
9.8680000E+02 3.45130936715E-02 -9.64807339220E-03 2.66775567685E-03
|
|
3.5740000E+02 1.00847773108E-01 -2.92677080787E-02 8.09804372163E-03
|
|
1.3960000E+02 2.34902458985E-01 -7.50062390540E-02 2.10005377790E-02
|
|
5.7630000E+01 3.81741473447E-01 -1.50183545996E-01 4.26634751524E-02
|
|
2.4600000E+01 3.16245564553E-01 -1.87886174229E-01 5.60374813781E-02
|
|
1.0120000E+01 7.00978012802E-02 4.03169446270E-02 -1.41157105229E-02
|
|
4.2830000E+00 -1.79477974381E-03 5.30954659728E-01 -1.98651117075E-01
|
|
1.8050000E+00 2.13472249870E-03 5.15107816459E-01 -3.53654610093E-01
|
|
6.1580000E-01 -8.22815786672E-04 5.89512667067E-02 8.25987628140E-02
|
|
2.7820000E-01 4.26885135899E-04 -8.95838183159E-03 7.02974746673E-01
|
|
1.0550000E-01 -1.12976269364E-04 2.03592218296E-03 3.96973245536E-01
|
|
P s
|
|
6.1580000E-01 9.99963111131E-01
|
|
P s
|
|
1.0550000E-01 9.99993679798E-01
|
|
P s
|
|
4.0900000E-02 9.99997549782E-01
|
|
P p
|
|
5.0490000E+02 2.37617678354E-03 -5.61185112956E-04
|
|
1.1940000E+02 1.86914010018E-02 -4.47246701536E-03
|
|
3.7960000E+01 8.52700213359E-02 -2.05850420860E-02
|
|
1.3950000E+01 2.44780258637E-01 -6.14809867956E-02
|
|
5.4570000E+00 4.22308485343E-01 -1.08088416695E-01
|
|
2.1770000E+00 3.67577590646E-01 -1.04741754488E-01
|
|
8.0100000E-01 7.71104579946E-02 1.59108814230E-01
|
|
2.8770000E-01 -3.40187271572E-03 5.46207952084E-01
|
|
9.7140000E-02 1.88081642188E-03 4.51898940628E-01
|
|
P p
|
|
8.0100000E-01 9.99920034125E-01
|
|
P p
|
|
9.7140000E-02 9.99990301092E-01
|
|
P p
|
|
3.0700000E-02 9.99996934735E-01
|
|
P d
|
|
6.5200000E-01 9.99908874597E-01
|
|
P d
|
|
2.1600000E-01 9.99969808048E-01
|
|
P d
|
|
7.7500000E-02 9.99989166878E-01
|
|
P f
|
|
4.5200000E-01 9.99918776411E-01
|
|
P f
|
|
1.6500000E-01 9.99970347162E-01
|
|
end
|
|
basis "S_aug-cc-pvtz_fi_sf_sc" SPHERICAL
|
|
S s
|
|
3.7410000E+05 5.59542992430E-05 -1.55489651430E-05 4.51913367714E-06
|
|
5.6050000E+04 4.32593264285E-04 -1.20101539262E-04 3.48843898328E-05
|
|
1.2760000E+04 2.25636460237E-03 -6.28741728339E-04 1.82828047488E-04
|
|
3.6150000E+03 9.35217241079E-03 -2.61287835168E-03 7.59162092326E-04
|
|
1.1830000E+03 3.25127946542E-02 -9.25264706506E-03 2.69652200594E-03
|
|
4.2880000E+02 9.53871903282E-02 -2.80722994810E-02 8.19217778130E-03
|
|
1.6780000E+02 2.24269232805E-01 -7.25729883321E-02 2.14134818392E-02
|
|
6.9470000E+01 3.73724405669E-01 -1.46733141115E-01 4.39812877974E-02
|
|
2.9840000E+01 3.27036511168E-01 -1.93583086978E-01 6.07884425124E-02
|
|
1.2720000E+01 8.38132457431E-02 1.26823840038E-02 -5.13773027686E-03
|
|
5.2440000E+00 4.36978142854E-04 5.19531260411E-01 -2.06795808481E-01
|
|
2.2190000E+00 1.62509950149E-03 5.37531251685E-01 -3.80124386793E-01
|
|
7.7670000E-01 -6.12652563963E-04 6.69798697966E-02 8.95548752039E-02
|
|
3.4900000E-01 2.96714323162E-04 -8.84812166167E-03 7.14474885308E-01
|
|
1.3220000E-01 -8.30023892558E-05 2.18379687912E-03 3.88519345749E-01
|
|
S s
|
|
7.7670000E-01 9.99953473354E-01
|
|
S s
|
|
1.3220000E-01 9.99992080299E-01
|
|
S s
|
|
4.9700000E-02 9.99997022598E-01
|
|
S p
|
|
5.7440000E+02 2.46920564044E-03 -6.32013855399E-04
|
|
1.3580000E+02 1.94626227004E-02 -4.98459970746E-03
|
|
4.3190000E+01 8.89132019562E-02 -2.33614333314E-02
|
|
1.5870000E+01 2.54870446431E-01 -6.85178132047E-02
|
|
6.2080000E+00 4.33455972776E-01 -1.23719008937E-01
|
|
2.4830000E+00 3.53972732841E-01 -9.60920157208E-02
|
|
8.6880000E-01 6.16874482224E-02 2.29221664976E-01
|
|
3.2290000E-01 -4.85004576101E-03 5.62512855480E-01
|
|
1.0980000E-01 2.13585991213E-03 3.73199279003E-01
|
|
S p
|
|
8.6880000E-01 9.99913266489E-01
|
|
S p
|
|
1.0980000E-01 9.99989037083E-01
|
|
S p
|
|
3.5100000E-02 9.99996495416E-01
|
|
S d
|
|
8.1900000E-01 9.99885538795E-01
|
|
S d
|
|
2.6900000E-01 9.99962400317E-01
|
|
S d
|
|
1.0100000E-01 9.99985882076E-01
|
|
S f
|
|
5.5700000E-01 9.99899911351E-01
|
|
S f
|
|
2.1800000E-01 9.99960822954E-01
|
|
end
|
|
basis "Cl_aug-cc-pvtz_fi_sf_sc" SPHERICAL
|
|
Cl s
|
|
4.5610000E+05 5.10925626738E-05 -1.44224997851E-05 4.36553066159E-06
|
|
6.8330000E+04 3.95234631817E-04 -1.11389319428E-04 3.36941709267E-05
|
|
1.5550000E+04 2.06005265478E-03 -5.83225672146E-04 1.76626101222E-04
|
|
4.4050000E+03 8.55324671904E-03 -2.42399964119E-03 7.33439540172E-04
|
|
1.4390000E+03 2.98974526612E-02 -8.63700218904E-03 2.62141366366E-03
|
|
5.2040000E+02 8.86226295818E-02 -2.63628213259E-02 8.01097106505E-03
|
|
2.0310000E+02 2.12241018840E-01 -6.92911057973E-02 2.12885630038E-02
|
|
8.3960000E+01 3.64767513810E-01 -1.42242877835E-01 4.43729332273E-02
|
|
3.6200000E+01 3.38593326523E-01 -1.97853139722E-01 6.46416404449E-02
|
|
1.5830000E+01 1.00968372063E-01 -1.45217454031E-02 4.26876597982E-03
|
|
6.3340000E+00 3.07175863860E-03 5.03653107864E-01 -2.09222928096E-01
|
|
2.6940000E+00 1.04129249881E-03 5.58439504446E-01 -4.03259683207E-01
|
|
9.7680000E-01 -3.71870360005E-04 7.68178107347E-02 8.28317152354E-02
|
|
4.3130000E-01 1.53456756118E-04 -8.03598756622E-03 7.25636942073E-01
|
|
1.6250000E-01 -5.07650508769E-05 2.23512671443E-03 3.89489376546E-01
|
|
Cl s
|
|
9.7680000E-01 9.99941487975E-01
|
|
Cl s
|
|
1.6250000E-01 9.99990265149E-01
|
|
Cl s
|
|
5.9100000E-02 9.99996459472E-01
|
|
Cl p
|
|
6.6330000E+02 2.45796918156E-03 -6.66744240765E-04
|
|
1.5680000E+02 1.94292121169E-02 -5.25301386234E-03
|
|
4.9980000E+01 8.89601716848E-02 -2.48210348360E-02
|
|
1.8420000E+01 2.56320743054E-01 -7.28649554323E-02
|
|
7.2400000E+00 4.36372815322E-01 -1.33795043701E-01
|
|
2.9220000E+00 3.49203494356E-01 -9.39974357137E-02
|
|
1.0220000E+00 5.82022176245E-02 2.62780258963E-01
|
|
3.8180000E-01 -4.62436268946E-03 5.64054024796E-01
|
|
1.3010000E-01 2.13200354968E-03 3.41335782425E-01
|
|
Cl p
|
|
1.0220000E+00 9.99897975007E-01
|
|
Cl p
|
|
1.3010000E-01 9.99987010286E-01
|
|
Cl p
|
|
4.1900000E-02 9.99995816470E-01
|
|
Cl d
|
|
1.0460000E+00 9.99853821881E-01
|
|
Cl d
|
|
3.4400000E-01 9.99951918002E-01
|
|
Cl d
|
|
1.3500000E-01 9.99981129662E-01
|
|
Cl f
|
|
7.0600000E-01 9.99873143037E-01
|
|
Cl f
|
|
3.1200000E-01 9.99943931730E-01
|
|
end
|
|
basis "Ar_aug-cc-pvtz_fi_sf_sc" SPHERICAL
|
|
Ar s
|
|
5.4500000E+05 4.74479533322E-05 -1.35789455213E-05 4.24586083014E-06
|
|
8.1640000E+04 3.66891432997E-04 -1.04783688120E-04 3.27418151201E-05
|
|
1.8580000E+04 1.91207781498E-03 -5.48882464565E-04 1.71712610720E-04
|
|
5.2610000E+03 7.94561106756E-03 -2.28067523597E-03 7.12831044611E-04
|
|
1.7170000E+03 2.78795770038E-02 -8.16052120523E-03 2.55848105337E-03
|
|
6.1990000E+02 8.32476367268E-02 -2.50135649583E-02 7.85105678335E-03
|
|
2.4160000E+02 2.02128638961E-01 -6.65221449972E-02 2.11083889314E-02
|
|
9.9790000E+01 3.56261093470E-01 -1.38396555635E-01 4.45750736452E-02
|
|
4.3150000E+01 3.47057837623E-01 -2.00259962147E-01 6.75174394147E-02
|
|
1.9140000E+01 1.16799804396E-01 -3.56228016322E-02 1.20811267107E-02
|
|
7.4880000E+00 5.50902172268E-03 4.89614224126E-01 -2.10837189999E-01
|
|
3.2050000E+00 4.75981202400E-04 5.73246586633E-01 -4.22084747341E-01
|
|
1.1960000E+00 -1.45985280328E-04 8.52974354243E-02 7.83729192179E-02
|
|
5.2040000E-01 2.87131610703E-05 -7.00315099770E-03 7.33771824824E-01
|
|
1.9540000E-01 -2.30297367091E-05 2.24060285235E-03 3.90330235157E-01
|
|
Ar s
|
|
1.1960000E+00 9.99928359133E-01
|
|
Ar s
|
|
1.9540000E-01 9.99988294255E-01
|
|
Ar s
|
|
6.8500000E-02 9.99995896346E-01
|
|
Ar p
|
|
7.6180000E+02 2.43010017186E-03 -6.84368147581E-04
|
|
1.8020000E+02 1.92652354327E-02 -5.39726368719E-03
|
|
5.7500000E+01 8.86066865601E-02 -2.57066087677E-02
|
|
2.1240000E+01 2.56752876091E-01 -7.57947045825E-02
|
|
8.3880000E+00 4.38087520656E-01 -1.40865114421E-01
|
|
3.4160000E+00 3.46226147631E-01 -9.22961298426E-02
|
|
1.2060000E+00 5.62510044346E-02 2.83499897112E-01
|
|
4.5230000E-01 -5.28648214452E-03 5.61760631699E-01
|
|
1.5450000E-01 1.48185311586E-03 3.25031607458E-01
|
|
Ar p
|
|
1.2060000E+00 9.99879610323E-01
|
|
Ar p
|
|
1.5450000E-01 9.99984574156E-01
|
|
Ar p
|
|
4.8700000E-02 9.99995137526E-01
|
|
Ar d
|
|
1.2540000E+00 9.99824762729E-01
|
|
Ar d
|
|
4.1000000E-01 9.99942693878E-01
|
|
Ar d
|
|
1.6900000E-01 9.99976377326E-01
|
|
Ar f
|
|
8.9000000E-01 9.99840090271E-01
|
|
Ar f
|
|
4.0600000E-01 9.99927041490E-01
|
|
end
|
|
basis "Ga_aug-cc-pvtz_fi_sf_sc" SPHERICAL
|
|
Ga s
|
|
6.5581573E+06 8.89136538636E-06 -2.81636696583E-06 1.07773465751E-06 -2.52620883531E-07
|
|
9.8202534E+05 7.03002358621E-05 -2.22656350565E-05 8.52380093139E-06 -1.99943909438E-06
|
|
2.2346769E+05 3.62902184235E-04 -1.15047055231E-04 4.40212176714E-05 -1.03152925897E-05
|
|
6.3288291E+04 1.50621836296E-03 -4.77925834073E-04 1.83041004121E-04 -4.29530862219E-05
|
|
2.0642940E+04 5.37041885776E-03 -1.71174445504E-03 6.55271499255E-04 -1.53499091891E-04
|
|
7.4505224E+03 1.69805763029E-02 -5.45904784180E-03 2.09476109004E-03 -4.91895153543E-04
|
|
2.9050744E+03 4.78734714906E-02 -1.57564549639E-02 6.05431580017E-03 -1.41824115039E-03
|
|
1.2042100E+03 1.17941429504E-01 -4.07555660816E-02 1.57892976479E-02 -3.71473350577E-03
|
|
5.2430454E+02 2.39044728993E-01 -9.20657630780E-02 3.60760799695E-02 -8.46512063103E-03
|
|
2.3746563E+02 3.49813448073E-01 -1.66871543250E-01 6.75806612585E-02 -1.60210259351E-02
|
|
1.1057866E+02 2.84132863230E-01 -1.92267802038E-01 8.15642871383E-02 -1.92478389001E-02
|
|
5.1374624E+01 7.79526867983E-02 3.11719510396E-02 -1.48337315528E-02 3.20134519058E-03
|
|
2.4440846E+01 7.11168134532E-04 5.06627143411E-01 -3.14070093811E-01 7.96096981673E-02
|
|
1.1768591E+01 1.52425366121E-03 5.12296210615E-01 -4.70569407560E-01 1.22532887798E-01
|
|
5.3421190E+00 -7.13594565045E-04 1.01367417940E-01 1.20634827161E-01 -3.71713483742E-02
|
|
2.4950360E+00 2.94715007817E-04 -5.19515286361E-04 7.33545029351E-01 -2.62289049288E-01
|
|
1.0987730E+00 -1.23266735528E-04 1.95156288279E-03 4.04727225883E-01 -2.68298815097E-01
|
|
2.6018000E-01 4.85655315541E-05 -4.12828796625E-04 1.69394811032E-02 3.44844625684E-01
|
|
1.2707900E-01 -3.60795620373E-05 3.04242368210E-04 -6.70801113366E-03 5.68889728854E-01
|
|
5.4408000E-02 1.04247847693E-05 -8.73161977916E-05 1.52176042272E-03 2.63757483641E-01
|
|
Ga s
|
|
1.2707900E-01 9.99992387079E-01
|
|
Ga s
|
|
5.4408000E-02 9.99996740556E-01
|
|
Ga s
|
|
1.4398000E-02 9.99999137449E-01
|
|
Ga p
|
|
8.0501674E+03 3.60727420553E-04 -1.37659950322E-04 2.27959824297E-05
|
|
1.9075361E+03 2.98254474554E-03 -1.13826782491E-03 1.83085643644E-04
|
|
6.1862746E+02 1.58283291846E-02 -6.11436525382E-03 1.01526571688E-03
|
|
2.3532417E+02 6.15707021826E-02 -2.41915735543E-02 3.89447678971E-03
|
|
9.8899646E+01 1.75352491866E-01 -7.19395376603E-02 1.20760799250E-02
|
|
4.4248215E+01 3.41231856707E-01 -1.46953556723E-01 2.35618516112E-02
|
|
2.0617429E+01 3.85746795636E-01 -1.74392617051E-01 3.09677657724E-02
|
|
9.7805160E+00 1.79882676725E-01 4.26231650627E-02 -1.49071598486E-02
|
|
4.4412380E+00 2.07710803209E-02 4.27362340480E-01 -7.37737818403E-02
|
|
1.9640450E+00 8.19679623508E-04 4.91533336973E-01 -1.26371275413E-01
|
|
8.3357800E-01 -1.71289566925E-04 1.75205348087E-01 2.02377748861E-02
|
|
1.9344500E-01 -3.66370072677E-04 6.09960347734E-03 5.07005749884E-01
|
|
5.6117000E-02 -2.61982310247E-04 -6.81382174577E-04 5.99188279510E-01
|
|
Ga p
|
|
1.9344500E-01 9.99980685874E-01
|
|
Ga p
|
|
5.6117000E-02 9.99994396979E-01
|
|
Ga p
|
|
1.9300000E-02 9.99998072973E-01
|
|
Ga d
|
|
2.4414741E+02 2.05165315547E-03
|
|
7.3067595E+01 1.64840692084E-02
|
|
2.7592081E+01 6.99279002866E-02
|
|
1.1546518E+01 1.89733436642E-01
|
|
5.0486280E+00 3.23814971277E-01
|
|
2.1784650E+00 3.66632949693E-01
|
|
9.0025300E-01 2.77252320760E-01
|
|
3.3732700E-01 9.64080124791E-02
|
|
1.1690000E-01 3.75410930331E-03
|
|
Ga d
|
|
3.3732700E-01 9.99952850633E-01
|
|
Ga d
|
|
1.1690000E-01 9.99983659614E-01
|
|
Ga d
|
|
3.8700000E-02 9.99994590378E-01
|
|
Ga f
|
|
2.8810000E-01 9.99948226321E-01
|
|
Ga f
|
|
9.8000000E-02 9.99982387646E-01
|
|
end
|
|
basis "Ge_aug-cc-pvtz_fi_sf_sc" SPHERICAL
|
|
Ge s
|
|
7.4479668E+06 8.24159361476E-06 -2.62369436129E-06 1.01461948049E-06 -2.62024024011E-07
|
|
1.1153182E+06 6.55059898662E-05 -2.08453297580E-05 8.06182962017E-06 -2.08324599604E-06
|
|
2.5384265E+05 3.37704306170E-04 -1.07610408228E-04 4.16170415536E-05 -1.07446913897E-05
|
|
7.1915285E+04 1.39980348791E-03 -4.46158025418E-04 1.72595762062E-04 -4.46154097893E-05
|
|
2.3470181E+04 4.98339794550E-03 -1.59642014051E-03 6.17767937850E-04 -1.59455263136E-04
|
|
8.4774918E+03 1.57461287486E-02 -5.08023112943E-03 1.96849584823E-03 -5.09157908905E-04
|
|
3.3083908E+03 4.44471203451E-02 -1.46785892348E-02 5.70169905821E-03 -1.47180589894E-03
|
|
1.3726054E+03 1.10157493609E-01 -3.80218911245E-02 1.48630076058E-02 -3.85124369966E-03
|
|
5.9822007E+02 2.26515944038E-01 -8.67418053571E-02 3.43395479107E-02 -8.88021788969E-03
|
|
2.7138602E+02 3.42311115857E-01 -1.59677063384E-01 6.50383973463E-02 -1.69744362137E-02
|
|
1.2697795E+02 2.96742800530E-01 -1.96221844957E-01 8.39837211758E-02 -2.18663438152E-02
|
|
6.0222065E+01 9.49991465628E-02 -4.92000152414E-03 1.55432844363E-03 -7.35606072498E-04
|
|
2.8018582E+01 3.89222522272E-03 4.72226211408E-01 -2.86629667345E-01 7.98234184081E-02
|
|
1.3517522E+01 9.76087152671E-04 5.40029872872E-01 -4.90496321679E-01 1.41311079052E-01
|
|
6.3094060E+00 -4.60558096166E-04 1.27933584601E-01 4.45017837748E-02 -1.66478118885E-02
|
|
2.9045340E+00 1.68789235987E-04 1.90822823682E-03 7.31368536389E-01 -2.86218456268E-01
|
|
1.2875560E+00 -8.59156780773E-05 1.88571059389E-03 4.53738674287E-01 -3.23028562891E-01
|
|
3.3655200E-01 3.58454438329E-05 -4.08907404827E-04 2.29135560827E-02 3.30184803571E-01
|
|
1.6773200E-01 -2.54008204449E-05 2.80225012684E-04 -7.97571673842E-03 6.00952383296E-01
|
|
7.1069000E-02 7.02935904891E-06 -7.70745851587E-05 1.70511748575E-03 2.69577496612E-01
|
|
Ge s
|
|
3.3655200E-01 9.99979838616E-01
|
|
Ge s
|
|
7.1069000E-02 9.99995742445E-01
|
|
Ge s
|
|
2.7370000E-02 9.99998360329E-01
|
|
Ge p
|
|
6.9795982E+03 5.19107496768E-04 -2.00632884259E-04 3.93994096250E-05
|
|
1.6541648E+03 4.26130376276E-03 -1.65790812633E-03 3.24058411626E-04
|
|
5.3602865E+02 2.22760894256E-02 -8.73750252576E-03 1.71914887769E-03
|
|
2.0353713E+02 8.38951095831E-02 -3.38592723865E-02 6.64161950834E-03
|
|
8.5237530E+01 2.24407749739E-01 -9.43405193556E-02 1.87254292499E-02
|
|
3.7841962E+01 3.89499302847E-01 -1.75337085394E-01 3.47299036986E-02
|
|
1.7406512E+01 3.50692932244E-01 -1.42047685050E-01 2.83285262098E-02
|
|
7.8814920E+00 1.03789276241E-01 1.93369656989E-01 -4.85363282776E-02
|
|
3.5332130E+00 3.10593555730E-03 5.27509064243E-01 -1.24451843708E-01
|
|
1.5214730E+00 1.47295898432E-03 3.90682931790E-01 -1.17991304614E-01
|
|
5.6270400E-01 -7.91832082279E-04 5.51607028090E-02 1.44574392726E-01
|
|
1.9909300E-01 -5.18758031974E-05 -2.98277407086E-03 5.53503318473E-01
|
|
6.7031000E-02 -3.95255855094E-04 1.30239417178E-03 4.62206066710E-01
|
|
Ge p
|
|
5.6270400E-01 9.99943821521E-01
|
|
Ge p
|
|
6.7031000E-02 9.99993307280E-01
|
|
Ge p
|
|
2.1368000E-02 9.99997866492E-01
|
|
Ge d
|
|
2.8223911E+02 1.85508727595E-03
|
|
8.4549957E+01 1.51578176590E-02
|
|
3.2073656E+01 6.56680954263E-02
|
|
1.3497495E+01 1.82625923960E-01
|
|
5.9585500E+00 3.21192209733E-01
|
|
2.6107880E+00 3.71658282886E-01
|
|
1.1039870E+00 2.77965081213E-01
|
|
4.2404900E-01 8.92422093283E-02
|
|
1.5200000E-01 3.00726310995E-03
|
|
Ge d
|
|
4.2404900E-01 9.99940730435E-01
|
|
Ge d
|
|
1.5200000E-01 9.99978753484E-01
|
|
Ge d
|
|
5.2800000E-02 9.99992619455E-01
|
|
Ge f
|
|
3.4580000E-01 9.99937858318E-01
|
|
Ge f
|
|
1.3230000E-01 9.99976223575E-01
|
|
end
|
|
basis "As_aug-cc-pvtz_fi_sf_sc" SPHERICAL
|
|
As s
|
|
8.4823396E+06 7.59993679772E-06 -2.43115450680E-06 9.50135081237E-07 -2.63654991317E-07
|
|
1.2701509E+06 6.07160492266E-05 -1.94100958447E-05 7.58418919750E-06 -2.10568127039E-06
|
|
2.8905696E+05 3.12735993696E-04 -1.00145841882E-04 3.91460944668E-05 -1.08602784180E-05
|
|
8.1879849E+04 1.29566537090E-03 -4.14786020619E-04 1.62089812516E-04 -4.50162309724E-05
|
|
2.6716564E+04 4.61152010668E-03 -1.48438896448E-03 5.80660482381E-04 -1.61059113487E-04
|
|
9.6475842E+03 1.45821057174E-02 -4.72132748804E-03 1.84753896059E-03 -5.13389221943E-04
|
|
3.7641195E+03 4.12609696598E-02 -1.36699521709E-02 5.36776823348E-03 -1.48906364167E-03
|
|
1.5615656E+03 1.02906588268E-01 -3.54899269789E-02 1.40005150964E-02 -3.89700518287E-03
|
|
6.8081467E+02 2.14494734012E-01 -8.16977323584E-02 3.26753793637E-02 -9.08147409009E-03
|
|
3.0924119E+02 3.33814742324E-01 -1.52587256445E-01 6.25341109733E-02 -1.75260439821E-02
|
|
1.4525736E+02 3.07448410371E-01 -1.97994548503E-01 8.54563703768E-02 -2.39306805780E-02
|
|
6.9739048E+01 1.13170055569E-01 -3.49500270602E-02 1.51625082526E-02 -4.59658728979E-03
|
|
3.1770325E+01 7.53709111580E-03 4.37124508698E-01 -2.61383715934E-01 7.80640950794E-02
|
|
1.5391757E+01 3.11855568184E-04 5.59200502751E-01 -5.01773100136E-01 1.55724879459E-01
|
|
7.3415260E+00 -1.47977657153E-04 1.55716300025E-01 -1.97358572522E-02 4.15812601713E-03
|
|
3.3237160E+00 2.26521126589E-05 5.02097219378E-03 7.22980390817E-01 -3.03581350490E-01
|
|
1.4858670E+00 -3.47837763544E-05 1.66570762530E-03 4.93777864806E-01 -3.70779919956E-01
|
|
4.2108600E-01 1.41680313388E-05 -3.47365462685E-04 2.89412718837E-02 3.11885948730E-01
|
|
2.1150000E-01 -9.44615980472E-06 2.16936670558E-04 -8.77406227111E-03 6.30880599493E-01
|
|
8.8974000E-02 2.72149135034E-06 -5.98095844124E-05 1.83085007471E-03 2.78154874317E-01
|
|
As s
|
|
4.2108600E-01 9.99974774768E-01
|
|
As s
|
|
8.8974000E-02 9.99994669814E-01
|
|
As s
|
|
3.3407000E-02 9.99997998668E-01
|
|
As p
|
|
7.4238614E+03 5.26734719678E-04 -2.06647209616E-04 4.56164981803E-05
|
|
1.7595166E+03 4.31036209160E-03 -1.70268760187E-03 3.76743421061E-04
|
|
5.7022916E+02 2.24998947224E-02 -8.96021460899E-03 1.98115087648E-03
|
|
2.1657997E+02 8.46434897003E-02 -3.47034248269E-02 7.71310499601E-03
|
|
9.0734252E+01 2.26085278206E-01 -9.65830485542E-02 2.15229851558E-02
|
|
4.0308791E+01 3.90890712291E-01 -1.79034113084E-01 4.04023617422E-02
|
|
1.8555502E+01 3.48444155058E-01 -1.41338229175E-01 3.08202422661E-02
|
|
8.3965430E+00 1.01416247361E-01 2.04261099102E-01 -5.61820205079E-02
|
|
3.7673670E+00 2.75525733284E-03 5.37739358023E-01 -1.51100059574E-01
|
|
1.6297010E+00 1.35612903732E-03 3.78666609809E-01 -1.18991684637E-01
|
|
5.6826300E-01 -8.64266505044E-04 4.54393024451E-02 2.17582349171E-01
|
|
2.2250300E-01 2.82174905042E-05 -4.66409090343E-03 5.48705108037E-01
|
|
8.0405000E-02 -4.55847427918E-04 1.74204273827E-03 3.97664875886E-01
|
|
As p
|
|
5.6826300E-01 9.99943266584E-01
|
|
As p
|
|
8.0405000E-02 9.99991971969E-01
|
|
As p
|
|
2.6799000E-02 9.99997324231E-01
|
|
As d
|
|
3.2101961E+02 1.71431467323E-03
|
|
9.6249305E+01 1.41859799219E-02
|
|
3.6644963E+01 6.25150764467E-02
|
|
1.5493965E+01 1.77259393550E-01
|
|
6.8911380E+00 3.19357012885E-01
|
|
3.0548310E+00 3.75986991269E-01
|
|
1.3142410E+00 2.77795401608E-01
|
|
5.1343000E-01 8.34981934310E-02
|
|
1.8770000E-01 2.51822484460E-03
|
|
As d
|
|
5.1343000E-01 9.99928239147E-01
|
|
As d
|
|
1.8770000E-01 9.99973763574E-01
|
|
As d
|
|
7.0000000E-02 9.99990215227E-01
|
|
As f
|
|
4.1580000E-01 9.99925280649E-01
|
|
As f
|
|
1.6900000E-01 9.99969628343E-01
|
|
end
|
|
basis "Se_aug-cc-pvtz_fi_sf_sc" SPHERICAL
|
|
Se s
|
|
9.5636000E+06 7.06695949923E-06 -2.27123085977E-06 8.96858323332E-07 -2.63310962004E-07
|
|
1.4321000E+06 5.68536778618E-05 -1.82575769290E-05 7.20634824465E-06 -2.11688049113E-06
|
|
3.2591000E+05 2.92571390678E-04 -9.41313784004E-05 3.71811532408E-05 -1.09136353149E-05
|
|
9.2312000E+04 1.21138719572E-03 -3.89506228380E-04 1.53739170145E-04 -4.51749031179E-05
|
|
3.0116000E+04 4.30982802340E-03 -1.39365663574E-03 5.50945345441E-04 -1.61682852673E-04
|
|
1.0872000E+04 1.36370820611E-02 -4.43170255109E-03 1.75125846571E-03 -5.14877306592E-04
|
|
4.2401000E+03 3.86711694425E-02 -1.28534301312E-02 5.10069648196E-03 -1.49705471169E-03
|
|
1.7584000E+03 9.69701063059E-02 -3.34483592852E-02 1.33172640367E-02 -3.92191160483E-03
|
|
7.6659000E+02 2.04419534835E-01 -7.75594764093E-02 3.13337007203E-02 -9.21347151291E-03
|
|
3.4843000E+02 3.25871487244E-01 -1.46673067804E-01 6.05248972183E-02 -1.79453021969E-02
|
|
1.6403000E+02 3.15520457008E-01 -1.98366462806E-01 8.63267259057E-02 -2.55798544067E-02
|
|
7.9142000E+01 1.29395699794E-01 -5.74377276628E-02 2.54383706490E-02 -7.94137345283E-03
|
|
3.5524000E+01 1.09949761485E-02 4.06112720800E-01 -2.40881003400E-01 7.61265453571E-02
|
|
1.7305000E+01 -3.17594512459E-04 5.70488427955E-01 -5.07015605000E-01 1.66596607885E-01
|
|
8.3784000E+00 1.48515907539E-04 1.81254891261E-01 -7.03262449957E-02 2.31694241657E-02
|
|
3.7405000E+00 -1.10738099157E-04 8.23248407190E-03 7.12704123730E-01 -3.18219622353E-01
|
|
1.6890000E+00 1.81309009727E-05 1.35453494260E-03 5.24015336690E-01 -4.10917284201E-01
|
|
5.0927000E-01 -1.00804780193E-05 -2.51210074291E-04 3.42776443300E-02 3.03322834654E-01
|
|
2.5520000E-01 6.94635506765E-06 1.34332902309E-04 -9.05864566642E-03 6.58001939062E-01
|
|
1.0651000E-01 -1.37456352487E-06 -4.03830791656E-05 1.90245298205E-03 2.77652332657E-01
|
|
Se s
|
|
5.0927000E-01 9.99969492367E-01
|
|
Se s
|
|
1.0651000E-01 9.99993619292E-01
|
|
Se s
|
|
3.9201000E-02 9.99997651565E-01
|
|
Se p
|
|
8.0043000E+03 5.20694497829E-04 -2.07291202901E-04 4.98975056825E-05
|
|
1.8969000E+03 4.25014411020E-03 -1.70322458367E-03 4.12236806782E-04
|
|
6.1471000E+02 2.21854777543E-02 -8.96557904581E-03 2.16140121630E-03
|
|
2.3350000E+02 8.36158931585E-02 -3.47771892411E-02 8.45943972172E-03
|
|
9.7856000E+01 2.24168024119E-01 -9.72041327749E-02 2.36132769859E-02
|
|
4.3514000E+01 3.89536971318E-01 -1.81048133919E-01 4.48405857817E-02
|
|
2.0063000E+01 3.49799668685E-01 -1.44535803379E-01 3.39909066999E-02
|
|
9.1127000E+00 1.03572755251E-01 2.03158870759E-01 -6.06879304096E-02
|
|
4.1063000E+00 3.03195197601E-03 5.42048325279E-01 -1.71685990402E-01
|
|
1.7949000E+00 1.27627685399E-03 3.76125985394E-01 -1.23731070525E-01
|
|
6.2432000E-01 -8.98786515051E-04 4.27587078199E-02 2.69841560496E-01
|
|
2.4615000E-01 9.18031726130E-06 -4.45179086932E-03 5.67369606794E-01
|
|
8.8917000E-02 -4.87071809595E-04 1.75334227673E-03 3.33848431974E-01
|
|
Se p
|
|
6.2432000E-01 9.99937670647E-01
|
|
Se p
|
|
8.8917000E-02 9.99991122102E-01
|
|
Se p
|
|
3.0251000E-02 9.99996979565E-01
|
|
Se d
|
|
3.6185000E+02 1.59797132307E-03
|
|
1.0855000E+02 1.33730453622E-02
|
|
4.1433000E+01 5.98917663609E-02
|
|
1.7579000E+01 1.72837112188E-01
|
|
7.8627000E+00 3.17926203835E-01
|
|
3.5180000E+00 3.79744116068E-01
|
|
1.5348000E+00 2.77260388383E-01
|
|
6.0813000E-01 7.91127420991E-02
|
|
2.2200000E-01 2.26870788034E-03
|
|
Se d
|
|
6.0813000E-01 9.99915005097E-01
|
|
Se d
|
|
2.2200000E-01 9.99968969427E-01
|
|
Se d
|
|
8.3700000E-02 9.99988300246E-01
|
|
Se f
|
|
4.6200000E-01 9.99916979685E-01
|
|
Se f
|
|
1.8800000E-01 9.99966213977E-01
|
|
end
|
|
basis "Br_aug-cc-pvtz_fi_sf_sc" SPHERICAL
|
|
Br s
|
|
1.0639000E+07 6.68584325792E-06 -2.15847130234E-06 8.60883178269E-07 -2.64550367084E-07
|
|
1.5934000E+06 5.40292136515E-05 -1.74277705757E-05 6.94672999825E-06 -2.13591881149E-06
|
|
3.6261000E+05 2.77746919618E-04 -8.97684072413E-05 3.58160139528E-05 -1.10037761194E-05
|
|
1.0270000E+05 1.14913220897E-03 -3.71102886475E-04 1.47909044146E-04 -4.54917989997E-05
|
|
3.3501000E+04 4.08557629786E-03 -1.32700727778E-03 5.29935928939E-04 -1.62777504437E-04
|
|
1.2093000E+04 1.29260373338E-02 -4.21691841074E-03 1.68245161915E-03 -5.17755616790E-04
|
|
4.7159000E+03 3.66945403251E-02 -1.22375742100E-02 4.90574352753E-03 -1.50703985277E-03
|
|
1.9556000E+03 9.23576206858E-02 -3.18948682134E-02 1.28158568741E-02 -3.95057009663E-03
|
|
8.5261000E+02 1.96392101032E-01 -7.43461279616E-02 3.03291747762E-02 -9.33418143642E-03
|
|
3.8767000E+02 3.19044697900E-01 -1.42052926284E-01 5.90582619913E-02 -1.83274142396E-02
|
|
1.8268000E+02 3.21356960360E-01 -1.98107709267E-01 8.69193964168E-02 -2.69608176464E-02
|
|
8.8245000E+01 1.42747011336E-01 -7.39391690514E-02 3.31355261952E-02 -1.07294703793E-02
|
|
3.9263000E+01 1.40420366964E-02 3.80120557855E-01 -2.24813204391E-01 7.44228899657E-02
|
|
1.9234000E+01 -8.49325055869E-04 5.76790587370E-01 -5.09220864471E-01 1.75246104765E-01
|
|
9.4057000E+00 3.98540775331E-04 2.03436017291E-01 -1.10466667346E-01 3.99165271584E-02
|
|
4.1601000E+00 -2.22035024889E-04 1.12521625427E-02 7.02100257055E-01 -3.30333392039E-01
|
|
1.8995000E+00 6.69545073284E-05 1.01846135592E-03 5.47437877096E-01 -4.45942135178E-01
|
|
6.0472000E-01 -3.28307193863E-05 -1.49390197816E-04 3.92530179307E-02 2.96245614663E-01
|
|
3.0114000E-01 2.11180925016E-05 5.27721711959E-05 -8.96199803465E-03 6.80853848339E-01
|
|
1.2515000E-01 -4.74604159999E-06 -2.30968808595E-05 1.93754731124E-03 2.78277903117E-01
|
|
Br s
|
|
6.0472000E-01 9.99963774826E-01
|
|
Br s
|
|
1.2515000E-01 9.99992502638E-01
|
|
Br s
|
|
4.1601000E-02 9.99997507787E-01
|
|
Br p
|
|
8.6765000E+03 5.08651027525E-04 -2.05367485778E-04 5.29179906021E-05
|
|
2.0559000E+03 4.14089535804E-03 -1.68217789076E-03 4.36295644857E-04
|
|
6.6623000E+02 2.16243486387E-02 -8.86206137557E-03 2.28699347459E-03
|
|
2.5310000E+02 8.17404645813E-02 -3.44513670410E-02 8.98269178682E-03
|
|
1.0612000E+02 2.20438612662E-01 -9.69247241434E-02 2.52091537123E-02
|
|
4.7242000E+01 3.86724399654E-01 -1.82090466577E-01 4.84043234969E-02
|
|
2.1825000E+01 3.52893755113E-01 -1.49673698873E-01 3.76492642195E-02
|
|
9.9684000E+00 1.08069657744E-01 1.95854053530E-01 -6.30409186684E-02
|
|
4.5171000E+00 3.64318560545E-03 5.43432134314E-01 -1.87886256925E-01
|
|
1.9982000E+00 1.22509067265E-03 3.79209803225E-01 -1.31874246663E-01
|
|
7.0988000E-01 -9.36344077572E-04 4.34548944730E-02 2.97684485027E-01
|
|
2.8145000E-01 -1.61487311351E-05 -4.02689750585E-03 5.72338418182E-01
|
|
1.0204000E-01 -5.21770921462E-04 1.75482928787E-03 3.06336534333E-01
|
|
Br p
|
|
7.0988000E-01 9.99929129757E-01
|
|
Br p
|
|
1.0204000E-01 9.99989811862E-01
|
|
Br p
|
|
3.5142000E-02 9.99996491222E-01
|
|
Br d
|
|
4.0383000E+02 1.50803641685E-03
|
|
1.2117000E+02 1.27377750923E-02
|
|
4.6345000E+01 5.78332530057E-02
|
|
1.9721000E+01 1.69367358213E-01
|
|
8.8624000E+00 3.16918323813E-01
|
|
3.9962000E+00 3.82953560175E-01
|
|
1.7636000E+00 2.76352995326E-01
|
|
7.0619000E-01 7.53312417543E-02
|
|
2.6390000E-01 2.04802292780E-03
|
|
Br d
|
|
7.0619000E-01 9.99901302133E-01
|
|
Br d
|
|
2.6390000E-01 9.99963113128E-01
|
|
Br d
|
|
1.0470000E-01 9.99985364898E-01
|
|
Br f
|
|
5.5150000E-01 9.99900899491E-01
|
|
Br f
|
|
2.5800000E-01 9.99953635079E-01
|
|
end
|
|
basis "Kr_aug-cc-pvtz_fi_sf_sc" SPHERICAL
|
|
Kr s
|
|
1.1718113E+07 6.37415217057E-06 -2.06691623575E-06 8.32290167110E-07 -2.65652462289E-07
|
|
1.7546044E+06 5.19082187324E-05 -1.68167940094E-05 6.76684894634E-06 -2.16107439924E-06
|
|
3.9928132E+05 2.66577102660E-04 -8.65390536412E-05 3.48610645916E-05 -1.11244721897E-05
|
|
1.1308457E+05 1.10192575588E-03 -3.57395618416E-04 1.43790006026E-04 -4.59354882540E-05
|
|
3.6885925E+04 3.91507649192E-03 -1.27713266180E-03 5.14972569801E-04 -1.64296200617E-04
|
|
1.3312209E+04 1.23853668981E-02 -4.05653560459E-03 1.63356808158E-03 -5.22160232627E-04
|
|
5.1899883E+03 3.51918327096E-02 -1.17774052052E-02 4.76713791527E-03 -1.52106512005E-03
|
|
2.1516597E+03 8.88194986796E-02 -3.07312371449E-02 1.24597839640E-02 -3.98942458933E-03
|
|
9.3803251E+02 1.90113657072E-01 -7.19048121727E-02 2.96093177381E-02 -9.46482128222E-03
|
|
4.2655732E+02 3.13384326435E-01 -1.38515139047E-01 5.80360610378E-02 -1.87067041687E-02
|
|
2.0106660E+02 3.25494396143E-01 -1.97620621154E-01 8.74107295935E-02 -2.81650047945E-02
|
|
9.7097605E+01 1.53437235820E-01 -8.60958155816E-02 3.89552487173E-02 -1.30464741157E-02
|
|
4.2998724E+01 1.66587154931E-02 3.58717589774E-01 -2.12273449162E-01 7.30724971972E-02
|
|
2.1177075E+01 -1.27466237130E-03 5.80036067734E-01 -5.10133412537E-01 1.82480470988E-01
|
|
1.0426752E+01 5.97961423034E-04 2.22336305114E-01 -1.42737634203E-01 5.46442155190E-02
|
|
4.5850080E+00 -3.12028222688E-04 1.39804616839E-02 6.92469391014E-01 -3.41001917018E-01
|
|
2.1176030E+00 1.10116737568E-04 6.92374924723E-04 5.65586734368E-01 -4.76728473550E-01
|
|
7.0705700E-01 -5.28507509015E-05 -5.80421902829E-05 4.38824326033E-02 2.91245212205E-01
|
|
3.4922500E-01 3.26088817652E-05 -1.80531380683E-05 -8.59376125950E-03 7.00150809920E-01
|
|
1.4482100E-01 -7.40801479626E-06 -9.55063568744E-06 1.94878549251E-03 2.79051746082E-01
|
|
Kr s
|
|
7.0705700E-01 9.99957644873E-01
|
|
Kr s
|
|
1.4482100E-01 9.99991324225E-01
|
|
Kr s
|
|
5.1985000E-02 9.99996885711E-01
|
|
Kr p
|
|
9.3663090E+03 4.98910139876E-04 -2.04226838823E-04 5.52592928811E-05
|
|
2.2195543E+03 4.04857033844E-03 -1.66672937531E-03 4.54212098144E-04
|
|
7.1945288E+02 2.11299165805E-02 -8.77900608172E-03 2.37908263811E-03
|
|
2.7346446E+02 8.00145506039E-02 -3.41659245059E-02 9.36242710528E-03
|
|
1.1475225E+02 2.16841991213E-01 -9.66473265100E-02 2.64045853646E-02
|
|
5.1155569E+01 3.83786936494E-01 -1.83020309257E-01 5.11861444727E-02
|
|
2.3682676E+01 3.55721904650E-01 -1.54663915867E-01 4.08910493409E-02
|
|
1.0875484E+01 1.12556399633E-01 1.88583825774E-01 -6.43555340551E-02
|
|
4.9551310E+00 4.29075820857E-03 5.44587534195E-01 -2.01155322083E-01
|
|
2.2172670E+00 1.17094502856E-03 3.82624409654E-01 -1.39020651689E-01
|
|
8.0641000E-01 -9.67380919607E-04 4.42665284660E-02 3.16352456539E-01
|
|
3.2215400E-01 -2.63440125763E-05 -4.42799573081E-03 5.72468360233E-01
|
|
1.1761900E-01 -5.52588216492E-04 1.34423404362E-03 2.92119053822E-01
|
|
Kr p
|
|
8.0641000E-01 9.99919494106E-01
|
|
Kr p
|
|
1.1761900E-01 9.99988256415E-01
|
|
Kr p
|
|
4.0033000E-02 9.99996002880E-01
|
|
Kr d
|
|
4.4616133E+02 1.44167503251E-03
|
|
1.3396477E+02 1.22545128798E-02
|
|
5.1345907E+01 5.62279044750E-02
|
|
2.1916906E+01 1.66551292667E-01
|
|
9.8937250E+00 3.16037182276E-01
|
|
4.4925270E+00 3.85631752150E-01
|
|
2.0022930E+00 2.75309835845E-01
|
|
8.0840900E-01 7.21841165105E-02
|
|
3.0060000E-01 1.87127335392E-03
|
|
Kr d
|
|
8.0840900E-01 9.99887018677E-01
|
|
Kr d
|
|
3.0060000E-01 9.99957983722E-01
|
|
Kr d
|
|
1.2570000E-01 9.99982429579E-01
|
|
Kr f
|
|
6.6220000E-01 9.99881011588E-01
|
|
Kr f
|
|
3.2800000E-01 9.99941056726E-01
|
|
end
|