File: Huz-IV

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file content (338 lines) | stat: -rwxr-xr-x 16,623 bytes parent folder | download | duplicates (3)
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$Basis = Huz-IV

$Elements supported
$H C N O F P S 
$
$  REFERENCE
$
a 1
$ HYDROGEN     (6s,3p,1d) -> [5s,3p,1d]                                
$ S-TYPE FUNCTIONS
    6    5    0
    68.160000    0.00255     0.00000000  0.00000000  0.00000000  0.00000000   
    10.246500    0.01938000  0.00000000  0.00000000  0.00000000  0.00000000
     2.346480    0.00000000  1.00000000  0.00000000  0.00000000  0.00000000
     0.673320    0.00000     0.00000000  1.00000000  0.00000000  0.00000000
     0.224660    0.00000     0.00000000  0.00000000  1.00000000  0.00000000
     0.08221700  0.00000     0.00000000  0.00000000  0.00000000  1.00000000
$ P-TYPE FUNCTIONS
    3    3    0
     1.60        1.0         0.0         0.000000000 
     0.40        0.0         1.0         0.000000000
     0.10        0.0         0.0         1.000000000
$ D-TYPE FUNCTIONS
    1    1    0
     0.65        1.000000000 
a 6
$ CARBON       (11s,7p,3d,1f) -> [8s,7p,3d,1f]                          
$ S-TYPE FUNCTIONS
   11    8    0
 16371.07400000  0.000226418 0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     0.00000000  0.000000000
  2426.99250000  0.001784468 0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     0.00000000  0.000000000
   544.54418000  0.009490157 0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     0.00000000  0.000000000
   150.80487000  0.039660515 0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     0.00000000  0.000000000
    47.70814300  0.000000000 1.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     0.00000000  0.000000000
    16.45724100  0.000000000 0.00000000  1.00000000  0.00000000  0.00000000  0.00000000
     0.00000000  0.000000000
     6.08455780  0.000000000 0.00000000  0.00000000  1.00000000  0.00000000  0.00000000
     0.00000000  0.000000000
     2.38246310  0.000000000 0.00000000  0.00000000  0.00000000  1.00000000  0.00000000
     0.00000000  0.000000000
     0.66198660  0.000000000 0.00000000  0.00000000  0.00000000  0.00000000  1.00000000
     0.00000000  0.000000000
     0.24698997  0.000000000 0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     1.00000000  0.000000000
     0.09498730  0.000000000 0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     0.00000000  1.000000000
$ P-TYPE FUNCTIONS
    7    7    0
    40.79042300  1.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     0.00000000
     9.50346330  0.00000000  1.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     0.00000000
     2.94083570  0.00000000  0.00000000  1.00000000  0.00000000  0.00000000  0.00000000
     0.00000000
     1.07511150  0.00000000  0.00000000  0.00000000  1.00000000  0.00000000  0.00000000
     0.00000000
     0.42670240  0.00000000  0.00000000  0.00000000  0.00000000  1.00000000  0.00000000
     0.00000000
     0.17481926  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  1.00000000
     0.00000000
     0.07113054  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     1.00000000
$ D-TYPE FUNCTIONS
    3    3    0
     3.2         1.0         0.0         0.000000000
     0.8         0.0         1.0         0.000000000
     0.2         0.0         0.0         1.000000000
$ F-TYPE FUNCTIONS
    1    1    0
     1.0         1.000000000
a 7
$ NITROGEN     (11s,7p,3d,1f) -> [8s,7p,3d,1f]                          
$ S-TYPE FUNCTIONS
   11    8    0
 23274.85700000  0.000215213  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     0.00000000  0.000000000   
  3468.18300000  0.001692144  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     0.00000000  0.000000000   
   777.98843000  0.008994065  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     0.00000000  0.000000000  
   215.71976000  0.037730386  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     0.00000000  0.000000000
    68.07803100  0.000000000  1.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     0.00000000  0.000000000 
    23.42439700  0.000000000  0.00000000  1.00000000  0.00000000  0.00000000  0.00000000
     0.00000000  0.000000000
     8.66937660  0.000000000  0.00000000  0.00000000  1.00000000  0.00000000  0.00000000
     0.00000000  0.000000000 
     3.42175330  0.000000000  0.00000000  0.00000000  0.00000000  1.00000000  0.00000000
     0.00000000  0.000000000  
     0.93125652  0.000000000  0.00000000  0.00000000  0.00000000  0.00000000  1.00000000
     0.00000000  0.000000000 
     0.34656886  0.000000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     1.00000000  0.000000000 
     0.13311530  0.000000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     0.00000000  1.000000000  
$ P-TYPE FUNCTIONS
    7    7    0
    60.31724000  1.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     0.00000000
    14.10081100  0.00000000  1.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     0.00000000
     4.38771790  0.00000000  0.00000000  1.00000000  0.00000000  0.00000000  0.00000000
     0.00000000
     1.60827170  0.00000000  0.00000000  0.00000000  1.00000000  0.00000000  0.00000000
     0.00000000
     0.63885442  0.00000000  0.00000000  0.00000000  0.00000000  1.00000000  0.00000000
     0.00000000
     0.26035829  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  1.00000000
     0.00000000
     0.10396545  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     1.00000000
$ D-TYPE FUNCTIONS
    3    3    0
     3.20000000  1.00000000  0.00000000  0.00000000
     0.80000000  0.00000000  1.00000000  0.00000000
     0.20000000  0.00000000  0.00000000  1.00000000
$ F-TYPE FUNCTIONS
    1    1    0
     1.00000000  1.00000000
a 8
$ OXYGEN       (11s,7p,3d,1f) -> [8s,7p,3d,1f]                          
$ S-TYPE FUNCTIONS
   11    8    0
 30664.50300000  0.000214139 0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     0.00000000  0.000000000
  4573.20140000  0.001677982 0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     0.00000000  0.000000000
  1029.55240000  0.008881474 0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     0.00000000  0.000000000
   285.90474000  0.037281336 0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     0.00000000  0.000000000
    90.36965300  0.000000000 1.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     0.00000000  0.000000000
    31.21957800  0.000000000 0.00000000  1.00000000  0.00000000  0.00000000  0.00000000
     0.00000000  0.000000000
    11.60776600  0.000000000 0.00000000  0.00000000  1.00000000  0.00000000  0.00000000
     0.00000000  0.000000000
     4.59275950  0.000000000 0.00000000  0.00000000  0.00000000  1.00000000  0.00000000
     0.00000000  0.000000000
     1.27117160  0.000000000 0.00000000  0.00000000  0.00000000  0.00000000  1.00000000
     0.00000000  0.000000000
     0.47214017  0.000000000 0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     1.00000000  0.000000000
     0.17896534  0.000000000 0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     0.00000000  1.000000000
$P-TYPE FUNCTIONS
    7    7    0
    78.70294300  1.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     0.00000000
    18.40926100  0.00000000  1.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     0.00000000
     5.75308350  0.00000000  0.00000000  1.00000000  0.00000000  0.00000000  0.00000000
     0.00000000
     2.11071140  0.00000000  0.00000000  0.00000000  1.00000000  0.00000000  0.00000000
     0.00000000
     0.83712087  0.00000000  0.00000000  0.00000000  0.00000000  1.00000000  0.00000000
     0.00000000
     0.33907630  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  1.00000000
     0.00000000
     0.13226310  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     1.00000000
$ D-TYPE FUNCTIONS
    3    3    0
     3.20000000  1.00000000  0.00000000  0.00000000
     0.80000000  0.00000000  1.00000000  0.00000000
     0.20000000  0.00000000  0.00000000  1.00000000
$ F-TYPE FUNCTIONS
    1    1    0
     1.00000000  1.00000000
a 9
$ FLUORINE     (11s,7p,3d,1f) -> [8s,7p,3d,1f]                          
$ S-TYPE FUNCTIONS
   11    8    0
 37736.00000000  0.000218249 0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     0.00000000  0.000000000
  5867.07910000  0.001633222 0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     0.00000000  0.000000000
  1332.46790000  0.008681782 0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     0.00000000  0.000000000
   369.44060000  0.036543393 0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     0.00000000  0.000000000  
   116.84300000  0.000000000 1.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     0.00000000  0.000000000
    40.34877000  0.000000000 0.00000000  1.00000000  0.00000000  0.00000000  0.00000000
     0.00000000  0.000000000
    14.96627000  0.000000000 0.00000000  0.00000000  1.00000000  0.00000000  0.00000000
     0.00000000  0.000000000
     5.87592950  0.000000000 0.00000000  0.00000000  0.00000000  1.00000000  0.00000000
     0.00000000  0.000000000
     1.65333520  0.000000000 0.00000000  0.00000000  0.00000000  0.00000000  1.00000000
     0.00000000  0.000000000
     0.61083583  0.000000000 0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     1.00000000  0.000000000
     0.23328922  0.000000000 0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     0.00000000  1.000000000
$ P-TYPE FUNCTIONS
    7    7    0    
   102.26192000  1.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     0.00000000
    23.93838100  0.00000000  1.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     0.00000000
     7.52059140  0.00000000  0.00000000  1.00000000  0.00000000  0.00000000  0.00000000
     0.00000000
     2.77245660  0.00000000  0.00000000  0.00000000  1.00000000  0.00000000  0.00000000
     0.00000000
     1.10005140  0.00000000  0.00000000  0.00000000  0.00000000  1.00000000  0.00000000
     0.00000000
     0.44677512  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  1.00000000
     0.00000000
     0.17187009  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     1.00000000
$ D-TYPE FUNCTIONS
    3    3    0
     3.20000000  1.00000000  0.00000000  0.00000000
     0.80000000  0.00000000  1.00000000  0.00000000
     0.20000000  0.00000000  0.00000000  1.00000000
$ F-TYPE FUNCTIONS
    1    1    0
     1.00000000  1.00000000
a 15
$ PHOSPHORUS   (12s,8p,4d,2f) -> [9s,8p,4d,2f]                         
$ S-TYPE FUNCTIONS
   12    9    0
 77492.39800000  0.00032906  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     0.00000000  0.00000000  0.00000000
 11605.79400000  0.00255174  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     0.00000000  0.00000000  0.00000000
  2645.96280000  0.01313011  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     0.00000000  0.00000000  0.00000000
   753.97763000  0.05189690  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     0.00000000  0.00000000  0.00000000
   248.75403000  0.00000000  1.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     0.00000000  0.00000000  0.00000000
    91.15662300  0.00000000  0.00000000  1.00000000  0.00000000  0.00000000  0.00000000
     0.00000000  0.00000000  0.00000000
    36.22561800  0.00000000  0.00000000  0.00000000  1.00000000  0.00000000  0.00000000
     0.00000000  0.00000000  0.00000000
    15.21115500  0.00000000  0.00000000  0.00000000  0.00000000  1.00000000  0.00000000
     0.00000000  0.00000000  0.00000000
     4.71394850  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  1.00000000
     0.00000000  0.00000000  0.00000000
     1.78254320  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     1.00000000  0.00000000  0.00000000
     0.34271273  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     0.00000000  1.00000000  0.00000000
     0.12471095  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     0.00000000  0.00000000  1.00000000
$ P-TYPE FUNCTIONS
    8    8    0
   447.03882000  1.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     0.00000000  0.00000000
   108.29827000  0.00000000  1.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     0.00000000  0.00000000
    34.76738800  0.00000000  0.00000000  1.00000000  0.00000000  0.00000000  0.00000000
     0.00000000  0.00000000
    12.58337900  0.00000000  0.00000000  0.00000000  1.00000000  0.00000000  0.00000000
     0.00000000  0.00000000
     4.69885490  0.00000000  0.00000000  0.00000000  0.00000000  1.00000000  0.00000000
     0.00000000  0.00000000
     1.75275990  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  1.00000000
     0.00000000  0.00000000
     0.42209549  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     1.00000000  0.00000000
     0.12532092  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     0.00000000  1.00000000
$ D-TYPE FUNCTIONS
    4    4    0
     9.60000000  1.00000000  0.00000000  0.00000000  0.00000000
     2.40        0.00000000  1.00000000  0.00000000  0.00000000
     0.60        0.00000000  0.00000000  1.00000000  0.00000000
     0.15        0.00000000  0.00000000  0.00000000  1.00000000
$ F-TYPE FUNCTIONS
    2    2    0
     1.50000000  1.0         0.0
     0.5         0.00000000  1.0
a 16
$ SULFUR       (12s,8p,4d,2f) -> [9s,8p,4d,2f]                         
$ S-TYPE FUNCTIONS
   12    9    0
 94181.10000000  0.000305571 0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     0.00000000  0.00000000  0.00000000
 13921.80000000  0.002401035 0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     0.00000000  0.00000000  0.00000000
  3168.04000000  0.012354308 0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     0.00000000  0.00000000  0.00000000
   901.84300000  0.049099148 0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     0.00000000  0.00000000  0.00000000
   296.95400000  0.000000000 1.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     0.00000000  0.00000000  0.00000000
   108.66900000  0.000000000 0.00000000  1.00000000  0.00000000  0.00000000  0.00000000
     0.00000000  0.00000000  0.00000000
    43.15790000  0.000000000 0.00000000  0.00000000  1.00000000  0.00000000  0.00000000
     0.00000000  0.00000000  0.00000000
    18.11680000  0.000000000 0.00000000  0.00000000  0.00000000  1.00000000  0.00000000
     0.00000000  0.00000000  0.00000000
     5.57096000  0.000000000 0.00000000  0.00000000  0.00000000  0.00000000  1.00000000
     0.00000000  0.00000000  0.00000000
     2.14287000  0.000000000 0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     1.00000000  0.00000000  0.00000000
     0.43438900  0.000000000 0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     0.00000000  1.00000000  0.00000000
     0.15709300  0.000000000 0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     0.00000000  0.00000000  1.00000000
$ P-TYPE FUNCTIONS
    8    8    0
   532.03127000  1.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     0.00000000  0.00000000
   126.63701000  0.00000000  1.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     0.00000000  0.00000000
    39.75234800  0.00000000  0.00000000  1.00000000  0.00000000  0.00000000  0.00000000
     0.00000000  0.00000000
    14.14024300  0.00000000  0.00000000  0.00000000  1.00000000  0.00000000  0.00000000
     0.00000000  0.00000000
     5.26069100  0.00000000  0.00000000  0.00000000  0.00000000  1.00000000  0.00000000
     0.00000000  0.00000000
     2.00635500  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  1.00000000
     0.00000000  0.00000000
     0.51597093  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     1.00000000  0.00000000
     0.14946546  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     0.00000000  1.00000000
$ D-TYPE FUNCTIONS
    4    4    0
     9.60000000  1.00000000  0.00000000  0.00000000  0.00000000
     2.40        0.00000000  1.00000000  0.00000000  0.00000000
     0.60        0.00000000  0.00000000  1.00000000  0.00000000
     0.15        0.00000000  0.00000000  0.00000000  1.00000000
$ F-TYPE FUNCTIONS
    2    2    0
     1.50000000  1.0         0.000000000
     0.5         0.00000000  1.000000000