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automatically be expanded to include useful information about the checkin (including the file's revision number). With the switch over to SVN this was lost because SVN only does this expansion if you explicitly ask for it (for every single file). I have added a script to the contrib directory that sets the appropriate property to get SVN to do this expansion. This script will make it easy to do this every time new source files are added. It is called svn_expand_Id, the script contains some comments that explain the issue and how it addresses this. This checkin sets this property for a subset of the relevant files (trying to commit all files at once failed with svn crashing). In future the script will only affect those files for which the property was not set before.
1010 lines
42 KiB
Text
1010 lines
42 KiB
Text
# $Id$
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basis "H_aug-cc-pvtz_pt_sf_sc" SPHERICAL
|
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H s
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3.3870000E+01 6.06858595774E-03
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5.0950000E+00 4.53098965746E-02
|
|
1.1590000E+00 2.02826206675E-01
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|
3.2580000E-01 5.03901665904E-01
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|
1.0270000E-01 3.83408591191E-01
|
|
H s
|
|
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_pt_sf_sc" SPHERICAL
|
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He s
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2.3400000E+02 2.58822519272E-03
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3.5160000E+01 1.95369509578E-02
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7.9890000E+00 9.10073419404E-02
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2.2120000E+00 2.72056506656E-01
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6.6690000E-01 4.78051918279E-01
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2.0890000E-01 3.07709376971E-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
|
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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_pt_sf_sc" SPHERICAL
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B s
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5.4730000E+03 5.56847577762E-04 -1.12580135006E-04
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8.2090000E+02 4.29915680360E-03 -8.70402331222E-04
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1.8680000E+02 2.19792140381E-02 -4.49146964829E-03
|
|
5.2830000E+01 8.45083350809E-02 -1.77053623869E-02
|
|
1.7080000E+01 2.38623471327E-01 -5.36694108650E-02
|
|
5.9990000E+00 4.34998762575E-01 -1.19039284184E-01
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2.2080000E+00 3.41735888835E-01 -1.65662351738E-01
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5.8790000E-01 3.68108800191E-02 1.20497698497E-01
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2.4150000E-01 -9.53189494884E-03 5.95993884945E-01
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8.6100000E-02 2.36435472998E-03 4.10659579749E-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 1.31199692000E-02
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2.6130000E+00 7.98844703612E-02
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7.4750000E-01 2.77211667380E-01
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2.3850000E-01 5.04180062226E-01
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7.6980000E-02 3.53803690181E-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
|
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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_pt_sf_sc" SPHERICAL
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C s
|
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8.2360000E+03 5.33281971165E-04 -1.13987795696E-04
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1.2350000E+03 4.11950286828E-03 -8.83152060400E-04
|
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2.8080000E+02 2.11304632337E-02 -4.56263664442E-03
|
|
7.9270000E+01 8.19540594771E-02 -1.82109874620E-02
|
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2.5590000E+01 2.34924585464E-01 -5.59477859215E-02
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8.9970000E+00 4.34340234750E-01 -1.27284991528E-01
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3.3190000E+00 3.45805524021E-01 -1.70625425720E-01
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9.0590000E-01 3.92200350621E-02 1.42550122963E-01
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3.6430000E-01 -8.96209382512E-03 6.00776783370E-01
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1.2850000E-01 2.38261403793E-03 3.91573832411E-01
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C s
|
|
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 1.39361092066E-02
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4.1330000E+00 8.64105499648E-02
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1.2000000E+00 2.87303137580E-01
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3.8270000E-01 4.89255431548E-01
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1.2090000E-01 3.61101863936E-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_pt_sf_sc" SPHERICAL
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N s
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1.1420000E+04 5.25694502754E-04 -1.16472762969E-04
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1.7120000E+03 4.06099871460E-03 -9.03186242456E-04
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3.8930000E+02 2.08339891736E-02 -4.66233389536E-03
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1.1000000E+02 8.08685334383E-02 -1.86654573424E-02
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3.5570000E+01 2.33231214184E-01 -5.76941497506E-02
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1.2540000E+01 4.33448713095E-01 -1.32848092867E-01
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4.6440000E+00 3.47027751142E-01 -1.73194086054E-01
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1.2930000E+00 4.09777500841E-02 1.55870671322E-01
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5.1180000E-01 -8.48168196717E-03 6.03926096051E-01
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1.7870000E-01 2.38317712348E-03 3.80266807278E-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 1.45411590457E-02
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5.9480000E+00 9.11823683047E-02
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1.7420000E+00 2.94410616459E-01
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5.5500000E-01 4.80237093301E-01
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1.7250000E-01 3.64441291866E-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_pt_sf_sc" SPHERICAL
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O s
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1.5330000E+04 5.11478003985E-04 -1.16270378361E-04
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2.2990000E+03 3.94955606368E-03 -9.01794314815E-04
|
|
5.2240000E+02 2.03171576177E-02 -4.66373809348E-03
|
|
1.4730000E+02 7.93585223466E-02 -1.88147240285E-02
|
|
4.7550000E+01 2.30885718201E-01 -5.86417849638E-02
|
|
1.6760000E+01 4.32962255933E-01 -1.36757297623E-01
|
|
6.2070000E+00 3.49671623945E-01 -1.75490965492E-01
|
|
1.7520000E+00 4.25504635946E-02 1.62880201810E-01
|
|
6.8820000E-01 -8.12468179665E-03 6.04381558317E-01
|
|
2.3840000E-01 2.37401119725E-03 3.76132149519E-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 1.59236007852E-02
|
|
7.7490000E+00 9.96609864405E-02
|
|
2.2800000E+00 3.09522318631E-01
|
|
7.1560000E-01 4.87227085697E-01
|
|
2.1400000E-01 3.42076326240E-01
|
|
O p
|
|
7.1560000E-01 9.99928558776E-01
|
|
O p
|
|
2.1400000E-01 9.99978633677E-01
|
|
O p
|
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5.9740000E-02 9.99994035243E-01
|
|
O d
|
|
2.3140000E+00 9.99676717990E-01
|
|
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
|
|
end
|
|
basis "F_aug-cc-pvtz_pt_sf_sc" SPHERICAL
|
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F s
|
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1.9500000E+04 5.11467876609E-04 -1.18499725524E-04
|
|
2.9230000E+03 3.94844441234E-03 -9.19450986252E-04
|
|
6.6450000E+02 2.02938987765E-02 -4.74729440771E-03
|
|
1.8750000E+02 7.92337655118E-02 -1.91769263103E-02
|
|
6.0620000E+01 2.30690215197E-01 -5.98028822163E-02
|
|
2.1420000E+01 4.32648011062E-01 -1.40177102036E-01
|
|
7.9500000E+00 3.49213254124E-01 -1.76107989540E-01
|
|
2.2570000E+00 4.30641862510E-02 1.73135921523E-01
|
|
8.8150000E-01 -7.85490019564E-03 6.05031232811E-01
|
|
3.0410000E-01 2.37352671362E-03 3.68115689212E-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 1.67000408864E-02
|
|
9.9260000E+00 1.04528503801E-01
|
|
2.9300000E+00 3.17193881122E-01
|
|
9.1320000E-01 4.87131596134E-01
|
|
2.6720000E-01 3.34636561572E-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
|
|
end
|
|
basis "Ne_aug-cc-pvtz_pt_sf_sc" SPHERICAL
|
|
Ne s
|
|
2.4350000E+04 5.06857891128E-04 -1.19184724593E-04
|
|
3.6500000E+03 3.91249891798E-03 -9.25072754777E-04
|
|
8.2960000E+02 2.01126783990E-02 -4.77457728571E-03
|
|
2.3400000E+02 7.86955350280E-02 -1.93485967530E-02
|
|
7.5610000E+01 2.29991637401E-01 -6.05595349288E-02
|
|
2.6730000E+01 4.32444870907E-01 -1.42720710562E-01
|
|
9.9270000E+00 3.49709688410E-01 -1.76851711885E-01
|
|
2.8360000E+00 4.36995384398E-02 1.79248658890E-01
|
|
1.1020000E+00 -7.60032986946E-03 6.05804557851E-01
|
|
3.7820000E-01 2.36147910501E-03 3.63363087241E-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 1.71989443496E-02
|
|
1.2430000E+01 1.07739955018E-01
|
|
3.6790000E+00 3.21608824364E-01
|
|
1.1430000E+00 4.84972476623E-01
|
|
3.3000000E-01 3.32587552559E-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_pt_sf_sc" SPHERICAL
|
|
Al s
|
|
2.0550000E+05 6.93489817715E-05 -1.80822390701E-05 4.17599638779E-06
|
|
3.0780000E+04 5.36586495078E-04 -1.40162582317E-04 3.23472616103E-05
|
|
7.0060000E+03 2.80135446515E-03 -7.31752674515E-04 1.69082250714E-04
|
|
1.9850000E+03 1.15977672548E-02 -3.05588832408E-03 7.05420232944E-04
|
|
6.4910000E+02 4.01220129184E-02 -1.07203213709E-02 2.48250193417E-03
|
|
2.3500000E+02 1.15542443636E-01 -3.23976450864E-02 7.50949816484E-03
|
|
9.1620000E+01 2.61210295806E-01 -8.06512719988E-02 1.89007553158E-02
|
|
3.7670000E+01 3.95671543300E-01 -1.56929837213E-01 3.73295606348E-02
|
|
1.5910000E+01 2.83229195905E-01 -1.66785913388E-01 4.15093379858E-02
|
|
5.8500000E+00 4.41132626588E-02 1.29951980194E-01 -3.62246418558E-02
|
|
2.5420000E+00 -4.85113353841E-03 5.61985640656E-01 -1.75946666061E-01
|
|
1.0570000E+00 2.58813765134E-03 4.33725555226E-01 -2.74768299850E-01
|
|
2.9310000E-01 -1.07812835514E-03 3.48417385766E-02 1.12285790958E-01
|
|
1.4550000E-01 7.14693764531E-04 -1.10709594003E-02 6.52081475462E-01
|
|
5.6500000E-02 -1.76646846038E-04 2.11656808608E-03 3.92279189361E-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 1.64938680671E-03 -2.90017998933E-04
|
|
1.0510000E+02 1.31525615769E-02 -2.43660128095E-03
|
|
3.3470000E+01 6.14134930962E-02 -1.08904747735E-02
|
|
1.2330000E+01 1.88015013200E-01 -3.64265977179E-02
|
|
4.8690000E+00 3.60274615720E-01 -6.40031846020E-02
|
|
1.9610000E+00 4.07999010371E-01 -9.70445428228E-02
|
|
7.8340000E-01 1.88402734966E-01 1.49022051760E-02
|
|
1.8880000E-01 9.72385108329E-03 5.02694782167E-01
|
|
5.5570000E-02 -1.20596521946E-03 5.98647522256E-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_pt_sf_sc" SPHERICAL
|
|
Si s
|
|
2.5490000E+05 6.40907269374E-05 -1.71283912535E-05 4.39547756261E-06
|
|
3.8190000E+04 4.95749588741E-04 -1.32588778334E-04 3.40039454779E-05
|
|
8.6900000E+03 2.58779287118E-03 -6.93097348118E-04 1.77949113094E-04
|
|
2.4620000E+03 1.07239216846E-02 -2.89048935927E-03 7.41521665390E-04
|
|
8.0480000E+02 3.72140285075E-02 -1.01895212805E-02 2.62182748902E-03
|
|
2.9130000E+02 1.08052510004E-01 -3.08757079424E-02 7.95505593236E-03
|
|
1.1360000E+02 2.48357990739E-01 -7.81371396963E-02 2.03516289231E-02
|
|
4.6750000E+01 3.90206536662E-01 -1.54420176670E-01 4.08638203656E-02
|
|
1.9820000E+01 3.00417294394E-01 -1.78729953027E-01 4.95162158996E-02
|
|
7.7080000E+00 5.54360763691E-02 8.33561141277E-02 -2.60207178000E-02
|
|
3.3400000E+00 -3.97958943041E-03 5.48630426908E-01 -1.91812212592E-01
|
|
1.4020000E+00 2.55225970465E-03 4.76680741020E-01 -3.17412547639E-01
|
|
4.3870000E-01 -1.02573307307E-03 4.62724337436E-02 1.00612333638E-01
|
|
2.0700000E-01 6.00816240649E-04 -1.03327420211E-02 6.81679549650E-01
|
|
7.9440000E-02 -1.52264300153E-04 2.11630544457E-03 3.90776888803E-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 1.94934474894E-03 -4.08558364302E-04
|
|
1.1390000E+02 1.54680565130E-02 -3.36860378701E-03
|
|
3.6230000E+01 7.16366241068E-02 -1.52262567484E-02
|
|
1.3340000E+01 2.13223961472E-01 -4.87707694531E-02
|
|
5.2520000E+00 3.90089160125E-01 -8.45897883527E-02
|
|
2.1200000E+00 3.93107724279E-01 -1.12360115003E-01
|
|
8.5610000E-01 1.32300427733E-01 6.57866692512E-02
|
|
2.5280000E-01 3.99331558539E-03 5.35326834747E-01
|
|
7.8890000E-02 3.71102618989E-04 5.38392039811E-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_pt_sf_sc" SPHERICAL
|
|
P s
|
|
3.1240000E+05 5.93871622733E-05 -1.62081030635E-05 4.46860235425E-06
|
|
4.6800000E+04 4.59223322755E-04 -1.25305833392E-04 3.45184277130E-05
|
|
1.0650000E+04 2.39520845783E-03 -6.55344681413E-04 1.80786392797E-04
|
|
3.0180000E+03 9.92988319099E-03 -2.72833220879E-03 7.51731840093E-04
|
|
9.8680000E+02 3.45133370797E-02 -9.64813854352E-03 2.66777351599E-03
|
|
3.5740000E+02 1.00848052992E-01 -2.92677833700E-02 8.09806460965E-03
|
|
1.3960000E+02 2.34902867637E-01 -7.50063600151E-02 2.10005702682E-02
|
|
5.7630000E+01 3.81741494673E-01 -1.50183593496E-01 4.26634916699E-02
|
|
2.4600000E+01 3.16245037740E-01 -1.87885935002E-01 5.60374051377E-02
|
|
1.0120000E+01 7.00974221206E-02 4.03176835021E-02 -1.41159323846E-02
|
|
4.2830000E+00 -1.79475111448E-03 5.30955117238E-01 -1.98651431165E-01
|
|
1.8050000E+00 2.13470048793E-03 5.15107081085E-01 -3.53654305676E-01
|
|
6.1580000E-01 -8.22807367083E-04 5.89509537939E-02 8.25997008241E-02
|
|
2.7820000E-01 4.26882452241E-04 -8.95831169415E-03 7.02974776825E-01
|
|
1.0550000E-01 -1.12976728263E-04 2.03590458459E-03 3.96972523435E-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 2.37617622633E-03 -5.61184923727E-04
|
|
1.1940000E+02 1.86913947687E-02 -4.47246507826E-03
|
|
3.7960000E+01 8.52699970952E-02 -2.05850340117E-02
|
|
1.3950000E+01 2.44780217845E-01 -6.14809690450E-02
|
|
5.4570000E+00 4.22308458551E-01 -1.08088397138E-01
|
|
2.1770000E+00 3.67577638942E-01 -1.04741772862E-01
|
|
8.0100000E-01 7.71105126182E-02 1.59108710648E-01
|
|
2.8770000E-01 -3.40187273646E-03 5.46207812275E-01
|
|
9.7140000E-02 1.88081765835E-03 4.51899167181E-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_pt_sf_sc" SPHERICAL
|
|
S s
|
|
3.7410000E+05 5.60365935406E-05 -1.55718164835E-05 4.52577323799E-06
|
|
5.6050000E+04 4.32635046260E-04 -1.20113109664E-04 3.48877508250E-05
|
|
1.2760000E+04 2.25649132798E-03 -6.28776779888E-04 1.82838223036E-04
|
|
3.6150000E+03 9.35228455787E-03 -2.61290882639E-03 7.59170935108E-04
|
|
1.1830000E+03 3.25130715630E-02 -9.25272259992E-03 2.69654380634E-03
|
|
4.2880000E+02 9.53875088239E-02 -2.80723859233E-02 8.19220299989E-03
|
|
1.6780000E+02 2.24269711788E-01 -7.25731324459E-02 2.14135226649E-02
|
|
6.9470000E+01 3.73724467875E-01 -1.46733199248E-01 4.39813083612E-02
|
|
2.9840000E+01 3.27035941747E-01 -1.93582855507E-01 6.07883638824E-02
|
|
1.2720000E+01 8.38127589642E-02 1.26832291816E-02 -5.13799778965E-03
|
|
5.2440000E+00 4.36988527818E-04 5.19531894812E-01 -2.06796223176E-01
|
|
2.2190000E+00 1.62508052992E-03 5.37530390993E-01 -3.80124019691E-01
|
|
7.7670000E-01 -6.12646265957E-04 6.69794848317E-02 8.95560096773E-02
|
|
3.4900000E-01 2.96713604347E-04 -8.84804944231E-03 7.14474917363E-01
|
|
1.3220000E-01 -8.30037411317E-05 2.18377797068E-03 3.88518487998E-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 2.46920502419E-03 -6.32013637900E-04
|
|
1.3580000E+02 1.94626156898E-02 -4.98459745485E-03
|
|
4.3190000E+01 8.89131747366E-02 -2.33614238427E-02
|
|
1.5870000E+01 2.54870401343E-01 -6.85177931137E-02
|
|
6.2080000E+00 4.33455945869E-01 -1.23718987388E-01
|
|
2.4830000E+00 3.53972793680E-01 -9.60920513750E-02
|
|
8.6880000E-01 6.16875010368E-02 2.29221538844E-01
|
|
3.2290000E-01 -4.85004939437E-03 5.62512764809E-01
|
|
1.0980000E-01 2.13586193781E-03 3.73199495860E-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_pt_sf_sc" SPHERICAL
|
|
Cl s
|
|
4.5610000E+05 5.11888165084E-05 -1.44496437423E-05 4.37374433096E-06
|
|
6.8330000E+04 3.95283358895E-04 -1.11403025403E-04 3.36983169685E-05
|
|
1.5550000E+04 2.06020007650E-03 -5.83267098665E-04 1.76638625319E-04
|
|
4.4050000E+03 8.55337581160E-03 -2.42403526658E-03 7.33450296555E-04
|
|
1.4390000E+03 2.98977724463E-02 -8.63709090497E-03 2.62144032338E-03
|
|
5.2040000E+02 8.86229995484E-02 -2.63629225141E-02 8.01100166996E-03
|
|
2.0310000E+02 2.12241594359E-01 -6.92912810653E-02 2.12886147538E-02
|
|
8.3960000E+01 3.64767640349E-01 -1.42242953744E-01 4.43729595705E-02
|
|
3.6200000E+01 3.38592709294E-01 -1.97852923269E-01 6.46415632207E-02
|
|
1.5830000E+01 1.00967731035E-01 -1.45207520372E-02 4.26843679172E-03
|
|
6.3340000E+00 3.07173957323E-03 5.03653982673E-01 -2.09223471742E-01
|
|
2.6940000E+00 1.04127914345E-03 5.58438484320E-01 -4.03259256196E-01
|
|
9.7680000E-01 -3.71867754662E-04 7.68173231931E-02 8.28330932605E-02
|
|
4.3130000E-01 1.53459095274E-04 -8.03591952172E-03 7.25637029063E-01
|
|
1.6250000E-01 -5.07677323998E-05 2.23510685245E-03 3.89488322859E-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 2.45796851788E-03 -6.66743999307E-04
|
|
1.5680000E+02 1.94292043302E-02 -5.25301128693E-03
|
|
4.9980000E+01 8.89601411970E-02 -2.48210238989E-02
|
|
1.8420000E+01 2.56320692172E-01 -7.28649323974E-02
|
|
7.2400000E+00 4.36372786132E-01 -1.33795019691E-01
|
|
2.9220000E+00 3.49203564558E-01 -9.39974848783E-02
|
|
1.0220000E+00 5.82022735811E-02 2.62780118411E-01
|
|
3.8180000E-01 -4.62436703999E-03 5.64053954960E-01
|
|
1.3010000E-01 2.13200584408E-03 3.41336001016E-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_pt_sf_sc" SPHERICAL
|
|
Ar s
|
|
5.4500000E+05 4.75629562483E-05 -1.36118203220E-05 4.25613691950E-06
|
|
8.1640000E+04 3.66949568593E-04 -1.04800266661E-04 3.27469953574E-05
|
|
1.8580000E+04 1.91225322842E-03 -5.48932446651E-04 1.71728219744E-04
|
|
5.2610000E+03 7.94576352710E-03 -2.28071789488E-03 7.12844341219E-04
|
|
1.7170000E+03 2.78799550541E-02 -8.16062764980E-03 2.55851409423E-03
|
|
6.1990000E+02 8.32480758627E-02 -2.50136860826E-02 7.85109449589E-03
|
|
2.4160000E+02 2.02129339385E-01 -6.65223606090E-02 2.11084547632E-02
|
|
9.9790000E+01 3.56261298038E-01 -1.38396655193E-01 4.45751077977E-02
|
|
4.3150000E+01 3.47057155341E-01 -2.00259754515E-01 6.75173623039E-02
|
|
1.9140000E+01 1.16798965556E-01 -3.56216047246E-02 1.20807144480E-02
|
|
7.4880000E+00 5.50896421465E-03 4.89615394686E-01 -2.10837899842E-01
|
|
3.2050000E+00 4.75975939679E-04 5.73245356705E-01 -4.22084239992E-01
|
|
1.1960000E+00 -1.45988028957E-04 8.52968152055E-02 7.83746239211E-02
|
|
5.2040000E-01 2.87196608105E-05 -7.00308864363E-03 7.33771976040E-01
|
|
1.9540000E-01 -2.30342647740E-05 2.24058183991E-03 3.90328925058E-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 2.43009945062E-03 -6.84367879208E-04
|
|
1.8020000E+02 1.92652266450E-02 -5.39726072343E-03
|
|
5.7500000E+01 8.86066517602E-02 -2.57065960591E-02
|
|
2.1240000E+01 2.56752817396E-01 -7.57946777020E-02
|
|
8.3880000E+00 4.38087487972E-01 -1.40865087138E-01
|
|
3.4160000E+00 3.46226228986E-01 -9.22961934576E-02
|
|
1.2060000E+00 5.62510663561E-02 2.83499740948E-01
|
|
4.5230000E-01 -5.28648676188E-03 5.61760571808E-01
|
|
1.5450000E-01 1.48185517938E-03 3.25031838422E-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_pt_sf_sc" SPHERICAL
|
|
Ga s
|
|
6.5581573E+06 9.24928473874E-06 -2.92972648124E-06 1.12112033207E-06 -2.62794128693E-07
|
|
9.8202534E+05 7.04868448757E-05 -2.23247424168E-05 8.54642405273E-06 -2.00474954853E-06
|
|
2.2346769E+05 3.63418493559E-04 -1.15210578690E-04 4.40838057348E-05 -1.03299960976E-05
|
|
6.3288291E+04 1.50661122340E-03 -4.78049613676E-04 1.83088370525E-04 -4.29643251541E-05
|
|
2.0642940E+04 5.37136667295E-03 -1.71204340173E-03 6.55385896201E-04 -1.53526323982E-04
|
|
7.4505224E+03 1.69815653335E-02 -5.45935370999E-03 2.09487809109E-03 -4.91924163379E-04
|
|
2.9050744E+03 4.78755245183E-02 -1.57571014929E-02 6.05456325360E-03 -1.41830278365E-03
|
|
1.2042100E+03 1.17943756553E-01 -4.07563026463E-02 1.57895817009E-02 -3.71481269965E-03
|
|
5.2430454E+02 2.39047504640E-01 -9.20667939753E-02 3.60764810520E-02 -8.46523448987E-03
|
|
2.3746563E+02 3.49813234175E-01 -1.66871680186E-01 6.75807400731E-02 -1.60211062570E-02
|
|
1.1057866E+02 2.84128689645E-01 -1.92265348830E-01 8.15632516537E-02 -1.92476140624E-02
|
|
5.1374624E+01 7.79497708581E-02 3.11785728230E-02 -1.48369055009E-02 3.20203459500E-03
|
|
2.4440846E+01 7.10807205210E-04 5.06631127530E-01 -3.14073872096E-01 7.96111384901E-02
|
|
1.1768591E+01 1.52454312225E-03 5.12290641199E-01 -4.70565916468E-01 1.22532012261E-01
|
|
5.3421190E+00 -7.13966833406E-04 1.01364072875E-01 1.20644767916E-01 -3.71736776409E-02
|
|
2.4950360E+00 2.95072570401E-04 -5.19521375885E-04 7.33546430762E-01 -2.62293389093E-01
|
|
1.0987730E+00 -1.23496778130E-04 1.95151527446E-03 4.04719722855E-01 -2.68293664613E-01
|
|
2.6018000E-01 4.87855462188E-05 -4.12856111260E-04 1.69383764188E-02 3.44855509463E-01
|
|
1.2707900E-01 -3.63263909785E-05 3.04288622869E-04 -6.70744676650E-03 5.68884002853E-01
|
|
5.4408000E-02 1.05463254208E-05 -8.73453423320E-05 1.52162087352E-03 2.63752836927E-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 3.60728530438E-04 -1.37660370743E-04 2.27960028543E-05
|
|
1.9075361E+03 2.98254318397E-03 -1.13826719309E-03 1.83085161341E-04
|
|
6.1862746E+02 1.58283112901E-02 -6.11435795478E-03 1.01526236595E-03
|
|
2.3532417E+02 6.15706342272E-02 -2.41915459738E-02 3.89446421039E-03
|
|
9.8899646E+01 1.75352355129E-01 -7.19394705124E-02 1.20760429475E-02
|
|
4.4248215E+01 3.41231733330E-01 -1.46953483466E-01 2.35617908556E-02
|
|
2.0617429E+01 3.85746860717E-01 -1.74392696664E-01 3.09677107869E-02
|
|
9.7805160E+00 1.79882887060E-01 4.26228401994E-02 -1.49070538350E-02
|
|
4.4412380E+00 2.07711553723E-02 4.27362168691E-01 -7.37735945567E-02
|
|
1.9640450E+00 8.19682935043E-04 4.91533372663E-01 -1.26371003776E-01
|
|
8.3357800E-01 -1.71290877576E-04 1.75205693756E-01 2.02375859849E-02
|
|
1.9344500E-01 -3.66368870762E-04 6.09968926944E-03 5.07003048601E-01
|
|
5.6117000E-02 -2.61983316744E-04 -6.81398839527E-04 5.99190903307E-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 2.05164901166E-03
|
|
7.3067595E+01 1.64840391087E-02
|
|
2.7592081E+01 6.99277760773E-02
|
|
1.1546518E+01 1.89733200219E-01
|
|
5.0486280E+00 3.23814757200E-01
|
|
2.1784650E+00 3.66632893275E-01
|
|
9.0025300E-01 2.77252611742E-01
|
|
3.3732700E-01 9.64085317171E-02
|
|
1.1690000E-01 3.75419142440E-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_pt_sf_sc" SPHERICAL
|
|
Ge s
|
|
7.4479668E+06 8.63518569073E-06 -2.74896573377E-06 1.06306484004E-06 -2.74538690873E-07
|
|
1.1153182E+06 6.57140521479E-05 -2.09115612917E-05 8.08744371814E-06 -2.08986807716E-06
|
|
2.5384265E+05 3.38272515385E-04 -1.07791280984E-04 4.16869913959E-05 -1.07627866679E-05
|
|
7.1915285E+04 1.40023749418E-03 -4.46295501825E-04 1.72648903948E-04 -4.46292605630E-05
|
|
2.3470181E+04 4.98443609796E-03 -1.59674950542E-03 6.17895267817E-04 -1.59488528094E-04
|
|
8.4774918E+03 1.57472075465E-02 -5.08056649130E-03 1.96862525226E-03 -5.09192800557E-04
|
|
3.3083908E+03 4.44493598667E-02 -1.46792995921E-02 5.70197358535E-03 -1.47188008703E-03
|
|
1.3726054E+03 1.10160058052E-01 -3.80227002710E-02 1.48633207276E-02 -3.85133637901E-03
|
|
5.9822007E+02 2.26519132318E-01 -8.67429876483E-02 3.43400116248E-02 -8.88035566412E-03
|
|
2.7138602E+02 3.42311270135E-01 -1.59677316804E-01 6.50385123845E-02 -1.69745258075E-02
|
|
1.2697795E+02 2.96738438626E-01 -1.96219594004E-01 8.39827795844E-02 -2.18661173405E-02
|
|
6.0222065E+01 9.49954870896E-02 -4.91282333874E-03 1.55089358129E-03 -7.34782845272E-04
|
|
2.8018582E+01 3.89155141426E-03 4.72231767313E-01 -2.86634229187E-01 7.98251529361E-02
|
|
1.3517522E+01 9.76528951826E-04 5.40024105037E-01 -4.90493406007E-01 1.41310294894E-01
|
|
6.3094060E+00 -4.61066326855E-04 1.27929276776E-01 4.45129819363E-02 -1.66507045709E-02
|
|
2.9045340E+00 1.69258367662E-04 1.90801774220E-03 7.31371719829E-01 -2.86223845747E-01
|
|
1.2875560E+00 -8.62304735099E-05 1.88569666773E-03 4.53729815197E-01 -3.23022524390E-01
|
|
3.3655200E-01 3.61527164548E-05 -4.08962704355E-04 2.29120350073E-02 3.30197123336E-01
|
|
1.6773200E-01 -2.57286725947E-05 2.80298687326E-04 -7.97503945495E-03 6.00946305871E-01
|
|
7.1069000E-02 7.18331337160E-06 -7.71149397279E-05 1.70496125966E-03 2.69572057626E-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 5.19108795719E-04 -2.00633382810E-04 3.93994518508E-05
|
|
1.6541648E+03 4.26130065796E-03 -1.65790680548E-03 3.24057699832E-04
|
|
5.3602865E+02 2.22760609343E-02 -8.73749076432E-03 1.71914413853E-03
|
|
2.0353713E+02 8.38950146852E-02 -3.38592313371E-02 6.64160212578E-03
|
|
8.5237530E+01 2.24407583301E-01 -9.43404306892E-02 1.87253847892E-02
|
|
3.7841962E+01 3.89499208542E-01 -1.75337022751E-01 3.47298423128E-02
|
|
1.7406512E+01 3.50693090526E-01 -1.42047892379E-01 2.83285293389E-02
|
|
7.8814920E+00 1.03789483854E-01 1.93369299897E-01 -4.85361534612E-02
|
|
3.5332130E+00 3.10595954019E-03 5.27508936688E-01 -1.24451650022E-01
|
|
1.5214730E+00 1.47296514864E-03 3.90683191779E-01 -1.17991188484E-01
|
|
5.6270400E-01 -7.91836208033E-04 5.51609934921E-02 1.44573721423E-01
|
|
1.9909300E-01 -5.18728968614E-05 -2.98278015149E-03 5.53501444828E-01
|
|
6.7031000E-02 -3.95257600705E-04 1.30240093086E-03 4.62208488629E-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 1.85508318589E-03
|
|
8.4549957E+01 1.51577883454E-02
|
|
3.2073656E+01 6.56679695305E-02
|
|
1.3497495E+01 1.82625674103E-01
|
|
5.9585500E+00 3.21191977485E-01
|
|
2.6107880E+00 3.71658219074E-01
|
|
1.1039870E+00 2.77965419426E-01
|
|
4.2404900E-01 8.92427111866E-02
|
|
1.5200000E-01 3.00732420916E-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_pt_sf_sc" SPHERICAL
|
|
As s
|
|
8.4823396E+06 8.01794323100E-06 -2.56482974883E-06 1.00237281414E-06 -2.78154210110E-07
|
|
1.2701509E+06 6.09400426048E-05 -1.94817428035E-05 7.61218792381E-06 -2.11345740483E-06
|
|
2.8905696E+05 3.13339934597E-04 -1.00339029721E-04 3.92215897280E-05 -1.08812555964E-05
|
|
8.1879849E+04 1.29612898179E-03 -4.14933640885E-04 1.62147460650E-04 -4.50323413392E-05
|
|
2.6716564E+04 4.61261874191E-03 -1.48473947735E-03 5.80797392854E-04 -1.61097441950E-04
|
|
9.6475842E+03 1.45832452629E-02 -4.72168360946E-03 1.84767761238E-03 -5.13429011958E-04
|
|
3.7641195E+03 4.12633317536E-02 -1.36707063741E-02 5.36806262601E-03 -1.48914821700E-03
|
|
1.5615656E+03 1.02909321779E-01 -3.54907880447E-02 1.40008496987E-02 -3.89710867369E-03
|
|
6.8081467E+02 2.14498252924E-01 -8.16990337794E-02 3.26758944481E-02 -9.08163286939E-03
|
|
3.0924119E+02 3.33815308250E-01 -1.52587634560E-01 6.25342641536E-02 -1.75261419917E-02
|
|
1.4525736E+02 3.07444060479E-01 -1.97992576244E-01 8.54555568515E-02 -2.39304705545E-02
|
|
6.9739048E+01 1.13165690850E-01 -3.49424873291E-02 1.51588847482E-02 -4.59564759360E-03
|
|
3.1770325E+01 7.53604767216E-03 4.37131524408E-01 -2.61388934566E-01 7.80660819799E-02
|
|
1.5391757E+01 3.12470356595E-04 5.59194795145E-01 -5.01770905082E-01 1.55724275889E-01
|
|
7.3415260E+00 -1.48631840059E-04 1.55711120606E-01 -1.97236786475E-02 4.15470762173E-03
|
|
3.3237160E+00 2.32380105269E-05 5.02046216456E-03 7.22985355124E-01 -3.03587723283E-01
|
|
1.4858670E+00 -3.51945454919E-05 1.66576066656E-03 4.93767889444E-01 -3.70773170092E-01
|
|
4.2108600E-01 1.45695104936E-05 -3.47464995223E-04 2.89393679532E-02 3.11899346292E-01
|
|
2.1150000E-01 -9.85595336826E-06 2.17047608123E-04 -8.77333632658E-03 6.30874508897E-01
|
|
8.8974000E-02 2.90778926566E-06 -5.98633737216E-05 1.83069011045E-03 2.78148726986E-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 5.26736252604E-04 -2.06647806774E-04 4.56165839610E-05
|
|
1.7595166E+03 4.31035889454E-03 -1.70268619600E-03 3.76742720693E-04
|
|
5.7022916E+02 2.24998644682E-02 -8.96020187384E-03 1.98114604149E-03
|
|
2.1657997E+02 8.46433887164E-02 -3.47033799872E-02 7.71308701365E-03
|
|
9.0734252E+01 2.26085101400E-01 -9.65829520241E-02 2.15229412910E-02
|
|
4.0308791E+01 3.90890614419E-01 -1.79034044572E-01 4.04023031493E-02
|
|
1.8555502E+01 3.48444324608E-01 -1.41338458145E-01 3.08202688155E-02
|
|
8.3965430E+00 1.01416466631E-01 2.04260718097E-01 -5.61818417021E-02
|
|
3.7673670E+00 2.75528076550E-03 5.37739201143E-01 -1.51099854431E-01
|
|
1.6297010E+00 1.35613584875E-03 3.78666947084E-01 -1.18991704522E-01
|
|
5.6826300E-01 -8.64271552692E-04 4.54396003721E-02 2.17581504913E-01
|
|
2.2250300E-01 2.82214101520E-05 -4.66412597237E-03 5.48703822971E-01
|
|
8.0405000E-02 -4.55849691575E-04 1.74205712220E-03 3.97666969203E-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 1.71431067296E-03
|
|
9.6249305E+01 1.41859516181E-02
|
|
3.6644963E+01 6.25149510972E-02
|
|
1.5493965E+01 1.77259136139E-01
|
|
6.8911380E+00 3.19356768475E-01
|
|
3.0548310E+00 3.75986924508E-01
|
|
1.3142410E+00 2.77795772970E-01
|
|
5.1343000E-01 8.34986729556E-02
|
|
1.8770000E-01 2.51827259636E-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_pt_sf_sc" SPHERICAL
|
|
Se s
|
|
9.5636000E+06 7.52380411156E-06 -2.41800143632E-06 9.54804198757E-07 -2.80327642944E-07
|
|
1.4321000E+06 5.71026996386E-05 -1.83376026778E-05 7.23794296702E-06 -2.12616314916E-06
|
|
3.2591000E+05 2.93232494375E-04 -9.43438561091E-05 3.72650405481E-05 -1.09382907189E-05
|
|
9.2312000E+04 1.21189886056E-03 -3.89669978232E-04 1.53803762386E-04 -4.51939722821E-05
|
|
3.0116000E+04 4.31102685444E-03 -1.39404119174E-03 5.51097077741E-04 -1.61727707657E-04
|
|
1.0872000E+04 1.36383271089E-02 -4.43209377241E-03 1.75141215395E-03 -5.14923642794E-04
|
|
4.2401000E+03 3.86737402460E-02 -1.28542562706E-02 5.10102207145E-03 -1.49715290638E-03
|
|
1.7584000E+03 9.69731125246E-02 -3.34493068830E-02 1.33176340759E-02 -3.92203015279E-03
|
|
7.6659000E+02 2.04423501060E-01 -7.75609419065E-02 3.13342855204E-02 -9.21365752666E-03
|
|
3.4843000E+02 3.25872481831E-01 -1.46673586184E-01 6.05250959303E-02 -1.79454135585E-02
|
|
1.6403000E+02 3.15515976960E-01 -1.98364649376E-01 8.63259866160E-02 -2.55796518656E-02
|
|
7.9142000E+01 1.29390487115E-01 -5.74295268966E-02 2.54344010456E-02 -7.94027535470E-03
|
|
3.5524000E+01 1.09934878459E-02 4.06121326293E-01 -2.40887038153E-01 7.61288634328E-02
|
|
1.7305000E+01 -3.16756978246E-04 5.70482685195E-01 -5.07014016978E-01 1.66596176356E-01
|
|
8.3784000E+00 1.47671400660E-04 1.81248618015E-01 -7.03125999779E-02 2.31653203368E-02
|
|
3.7405000E+00 -1.09994216168E-04 8.23162808483E-03 7.12710995157E-01 -3.18227294546E-01
|
|
1.6890000E+00 1.75893299822E-05 1.35466861829E-03 5.24003888358E-01 -4.10909470545E-01
|
|
5.0927000E-01 -9.55920310509E-06 -2.51364387538E-04 3.42753139063E-02 3.03337821209E-01
|
|
2.5520000E-01 6.43484711855E-06 1.34488259400E-04 -9.05789380294E-03 6.57995455148E-01
|
|
1.0651000E-01 -1.14634258920E-06 -4.04532894018E-05 1.90229105121E-03 2.77645370942E-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 5.20696352991E-04 -2.07291936722E-04 4.98976413843E-05
|
|
1.8969000E+03 4.25014088868E-03 -1.70322312599E-03 4.12236101229E-04
|
|
6.1471000E+02 2.21854455505E-02 -8.96556524163E-03 2.16139607331E-03
|
|
2.3350000E+02 8.36157843430E-02 -3.47771400061E-02 8.45942045970E-03
|
|
9.7856000E+01 2.24167831734E-01 -9.72040258199E-02 2.36132306726E-02
|
|
4.3514000E+01 3.89536862597E-01 -1.81048055376E-01 4.48405261435E-02
|
|
2.0063000E+01 3.49799849111E-01 -1.44536052399E-01 3.39909479925E-02
|
|
9.1127000E+00 1.03572997143E-01 2.03158447927E-01 -6.06877324060E-02
|
|
4.1063000E+00 3.03197888988E-03 5.42048132845E-01 -1.71685771880E-01
|
|
1.7949000E+00 1.27628455382E-03 3.76126387030E-01 -1.23731179044E-01
|
|
6.2432000E-01 -8.98792465772E-04 4.27590260347E-02 2.69840562913E-01
|
|
2.4615000E-01 9.18495381056E-06 -4.45183472434E-03 5.67368737034E-01
|
|
8.8917000E-02 -4.87074502942E-04 1.75335933351E-03 3.33850325551E-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 1.59796725369E-03
|
|
1.0855000E+02 1.33730169000E-02
|
|
4.1433000E+01 5.98916368811E-02
|
|
1.7579000E+01 1.72836837940E-01
|
|
7.8627000E+00 3.17925938223E-01
|
|
3.5180000E+00 3.79744045611E-01
|
|
1.5348000E+00 2.77260801178E-01
|
|
6.0813000E-01 7.91132219614E-02
|
|
2.2200000E-01 2.26874865418E-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_pt_sf_sc" SPHERICAL
|
|
Br s
|
|
1.0639000E+07 7.16493664242E-06 -2.31308256539E-06 9.22533076014E-07 -2.83500077250E-07
|
|
1.5934000E+06 5.42938745343E-05 -1.75132100306E-05 6.98079805727E-06 -2.14639441039E-06
|
|
3.6261000E+05 2.78441531488E-04 -8.99926852062E-05 3.59054417649E-05 -1.10312821491E-05
|
|
1.0270000E+05 1.14967347443E-03 -3.71276958958E-04 1.47978382490E-04 -4.55132004261E-05
|
|
3.3501000E+04 4.08683328544E-03 -1.32741257768E-03 5.30097422525E-04 -1.62827400026E-04
|
|
1.2093000E+04 1.29273438181E-02 -4.21733111995E-03 1.68261520931E-03 -5.17806958809E-04
|
|
4.7159000E+03 3.66972288701E-02 -1.22384433830E-02 4.90608932056E-03 -1.50714835464E-03
|
|
1.9556000E+03 9.23607886203E-02 -3.18958687651E-02 1.28162499210E-02 -3.95069967249E-03
|
|
8.5261000E+02 1.96396355722E-01 -7.43476998475E-02 3.03298071471E-02 -9.33438805184E-03
|
|
3.8767000E+02 3.19046056603E-01 -1.42053559664E-01 5.90584984793E-02 -1.83275350421E-02
|
|
1.8268000E+02 3.21352505987E-01 -1.98106062870E-01 8.69187305118E-02 -2.69606251070E-02
|
|
8.8245000E+01 1.42741185851E-01 -7.39305980515E-02 3.31313408148E-02 -1.07282471685E-02
|
|
3.9263000E+01 1.40401463465E-02 3.80130320965E-01 -2.24819806512E-01 7.44254535817E-02
|
|
1.9234000E+01 -8.48286298219E-04 5.76785064000E-01 -5.09219879848E-01 1.75245863243E-01
|
|
9.4057000E+00 3.97523241162E-04 2.03428895510E-01 -1.10452040297E-01 3.99118494334E-02
|
|
4.1601000E+00 -2.21142151148E-04 1.12509752494E-02 7.02108716777E-01 -3.30342104104E-01
|
|
1.8995000E+00 6.62812953406E-05 1.01868120167E-03 5.47425402170E-01 -4.45933516420E-01
|
|
6.0472000E-01 -3.21957726944E-05 -1.49599439797E-04 3.92503519653E-02 2.96261578971E-01
|
|
3.0114000E-01 2.05171993282E-05 5.29685492097E-05 -8.96128431985E-03 6.80847324702E-01
|
|
1.2515000E-01 -4.48091782697E-06 -2.31819144611E-05 1.93739387250E-03 2.78270357920E-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 5.08653160868E-04 -2.05368342529E-04 5.29181761456E-05
|
|
2.0559000E+03 4.14089235152E-03 -1.68217649362E-03 4.36294973043E-04
|
|
6.6623000E+02 2.16243162940E-02 -8.86204728002E-03 2.28698825812E-03
|
|
2.5310000E+02 8.17403533853E-02 -3.44513159990E-02 8.98267205938E-03
|
|
1.0612000E+02 2.20438413062E-01 -9.69246116700E-02 2.52091064921E-02
|
|
4.7242000E+01 3.86724282069E-01 -1.82090380002E-01 4.84042639912E-02
|
|
2.1825000E+01 3.52893935174E-01 -1.49673952078E-01 3.76493149981E-02
|
|
9.9684000E+00 1.08069914579E-01 1.95853603592E-01 -6.30407082621E-02
|
|
4.5171000E+00 3.64321699125E-03 5.43431913147E-01 -1.87886029484E-01
|
|
1.9982000E+00 1.22509906097E-03 3.79210237853E-01 -1.31874428606E-01
|
|
7.0988000E-01 -9.36350867422E-04 4.34552262146E-02 2.97683469425E-01
|
|
2.8145000E-01 -1.61434566045E-05 -4.02694143696E-03 5.72337777868E-01
|
|
1.0204000E-01 -5.21774010275E-04 1.75484696432E-03 3.06338240126E-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 1.50803240802E-03
|
|
1.2117000E+02 1.27377473222E-02
|
|
4.6345000E+01 5.78331239613E-02
|
|
1.9721000E+01 1.69367077545E-01
|
|
8.8624000E+00 3.16918047559E-01
|
|
3.9962000E+00 3.82953489894E-01
|
|
1.7636000E+00 2.76353432241E-01
|
|
7.0619000E-01 7.53317050770E-02
|
|
2.6390000E-01 2.04805766842E-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_pt_sf_sc" SPHERICAL
|
|
Kr s
|
|
1.1718113E+07 6.89784364341E-06 -2.23666306678E-06 9.00622564906E-07 -2.87468275789E-07
|
|
1.7546044E+06 5.22030813313E-05 -1.69124070579E-05 6.80533803744E-06 -2.17336601786E-06
|
|
3.9928132E+05 2.67338443076E-04 -8.67859854660E-05 3.49604662524E-05 -1.11562235948E-05
|
|
1.1308457E+05 1.10252578960E-03 -3.57589511035E-04 1.43867969829E-04 -4.59604596746E-05
|
|
3.6885925E+04 3.91645325480E-03 -1.27757880877E-03 5.15152022501E-04 -1.64353722266E-04
|
|
1.3312209E+04 1.23868050557E-02 -4.05699228658E-03 1.63375070485E-03 -5.22219502795E-04
|
|
5.1899883E+03 3.51947735881E-02 -1.17783614880E-02 4.76752182519E-03 -1.52118965135E-03
|
|
2.1516597E+03 8.88229934493E-02 -3.07323440913E-02 1.24602216725E-02 -3.98957240187E-03
|
|
9.3803251E+02 1.90118397833E-01 -7.19065660339E-02 2.96100287861E-02 -9.46505911765E-03
|
|
4.2655732E+02 3.13386096609E-01 -1.38515913891E-01 5.80363469906E-02 -1.87068407604E-02
|
|
2.0106660E+02 3.25489718061E-01 -1.97619013652E-01 8.74100810094E-02 -2.81648073822E-02
|
|
9.7097605E+01 1.53430557028E-01 -8.60864307864E-02 3.89506245683E-02 -1.30450571601E-02
|
|
4.2998724E+01 1.66563117371E-02 3.58728897332E-01 -2.12280936137E-01 7.30754384326E-02
|
|
2.1177075E+01 -1.27335031215E-03 5.80030535327E-01 -5.10132930644E-01 1.82480407086E-01
|
|
1.0426752E+01 5.96696688458E-04 2.22327972789E-01 -1.42721268704E-01 5.46386886193E-02
|
|
4.5850080E+00 -3.10913832196E-04 1.39788831067E-02 6.92479815869E-01 -3.41012135341E-01
|
|
2.1176030E+00 1.09249684074E-04 6.92696273609E-04 5.65572622194E-01 -4.76718581800E-01
|
|
7.0705700E-01 -5.20511850299E-05 -5.83201100586E-05 4.38793001933E-02 2.91262922457E-01
|
|
3.4922500E-01 3.18775119846E-05 -1.78048473108E-05 -8.59308184541E-03 7.00144010652E-01
|
|
1.4482100E-01 -7.08748056619E-06 -9.65574722410E-06 1.94863679917E-03 2.79043203066E-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 4.98912680878E-04 -2.04227874686E-04 5.52595407769E-05
|
|
2.2195543E+03 4.04856742740E-03 -1.66672798648E-03 4.54211429017E-04
|
|
7.1945288E+02 2.11298826353E-02 -8.77899106111E-03 2.37907709889E-03
|
|
2.7346446E+02 8.00144320198E-02 -3.41658693609E-02 9.36240595266E-03
|
|
1.1475225E+02 2.16841775342E-01 -9.66472033872E-02 2.64045347694E-02
|
|
5.1155569E+01 3.83786804361E-01 -1.83020210653E-01 5.11860815655E-02
|
|
2.3682676E+01 3.55722091686E-01 -1.54664184060E-01 4.08911101676E-02
|
|
1.0875484E+01 1.12556683706E-01 1.88583326734E-01 -6.43553000702E-02
|
|
4.9551310E+00 4.29079599525E-03 5.44587275155E-01 -2.01155072279E-01
|
|
2.2172670E+00 1.17095464966E-03 3.82624893640E-01 -1.39020911520E-01
|
|
8.0641000E-01 -9.67389080933E-04 4.42668913221E-02 3.16351399027E-01
|
|
3.2215400E-01 -2.63377429276E-05 -4.42803963935E-03 5.72467831615E-01
|
|
1.1761900E-01 -5.52591891179E-04 1.34425041173E-03 2.92120706032E-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 1.44167086144E-03
|
|
1.3396477E+02 1.22544842459E-02
|
|
5.1345907E+01 5.62277692825E-02
|
|
2.1916906E+01 1.66550992242E-01
|
|
9.8937250E+00 3.16036882399E-01
|
|
4.4925270E+00 3.85631679710E-01
|
|
2.0022930E+00 2.75310315793E-01
|
|
8.0840900E-01 7.21845883682E-02
|
|
3.0060000E-01 1.87130482537E-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
|