File: Huz-II

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ergo 3.5-1
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file content (190 lines) | stat: -rwxr-xr-x 9,390 bytes parent folder | download | duplicates (3)
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$Basis = Huz-II

$Elements supported
$H C N O F P S 
$
$  REFERENCE
$
a 1
$ HYDROGEN     (5s,1p) -> [3s,1p]                                
$ S-TYPE FUNCTIONS
    5    3    0
    33.64440000  0.00612000  0.00000000  0.00000000
     5.05796000  0.04575000  0.00000000  0.00000000
     1.14680000  0.20572000  0.00000000  0.00000000
     0.32114400  0.00000000  1.00000000  0.00000000
     0.10130900  0.00000000  0.00000000  1.00000000
$ P-TYPE FUNCTIONS
    1    1    0
     0.65000000  1.0       
a 6
$ CARBON       (9s,5p,1d) -> [5s,4p,1d]                          
$ S-TYPE FUNCTIONS
    9    5    0
  4240.30980000  0.001215223 0.00000000  0.00000000  0.00000000  0.00000000
   637.77827000  0.009273159 0.00000000  0.00000000  0.00000000  0.00000000
   146.74534000  0.045279235 0.00000000  0.00000000  0.00000000  0.00000000   
    42.53142800  0.154923340 0.00000000  0.00000000  0.00000000  0.00000000
    14.18480400  0.358083490 0.00000000  0.00000000  0.00000000  0.00000000
     5.17569430  0.000000000 1.00000000  0.00000000  0.00000000  0.00000000
     2.00725310  0.000000000 0.00000000  1.00000000  0.00000000  0.00000000
     0.49677422  0.000000000 0.00000000  0.00000000  1.00000000  0.00000000
     0.15348718  0.000000000 0.00000000  0.00000000  0.00000000  1.00000000
$ P-TYPE FUNCTIONS
    5    4    0
    18.09914400  0.014760512 0.00000000  0.00000000  0.00000000
     3.97691450  0.091649350 0.00000000  0.00000000  0.00000000
     1.14507680  0.000000000 1.00000000  0.00000000  0.00000000
     0.36188831  0.000000000 0.00000000  1.00000000  0.00000000
     0.11460548  0.000000000 0.00000000  0.00000000  1.00000000
$ D-TYPE FUNCTIONS
    1    1    0
     1.00000000  1.00000000
a 7
$ NITROGEN     (9s,5p,1d) -> [5s,4p,1d]                          
$ S-TYPE FUNCTIONS
    9    5    0
  6024.27360000  0.001160378 0.00000000  0.00000000  0.00000000  0.00000000
   906.59577000  0.008850070 0.00000000  0.00000000  0.00000000  0.00000000
   208.44780000  0.043504152 0.00000000  0.00000000  0.00000000  0.00000000
    60.10368300  0.151543740 0.00000000  0.00000000  0.00000000  0.00000000
    19.97334800  0.354870680 0.00000000  0.00000000  0.00000000  0.00000000
     7.33419850  0.000000000 1.00000000  0.00000000  0.00000000  0.00000000  
     2.89381940  0.000000000 0.00000000  1.00000000  0.00000000  0.00000000  
     0.70806350  0.000000000 0.00000000  0.00000000  1.00000000  0.00000000
     0.21581223  0.000000000 0.00000000  0.00000000  0.00000000  1.00000000
$ P-TYPE FUNCTIONS
    5    4    0
    26.36260900  0.014901061 0.00000000  0.00000000  0.00000000
     5.87773430  0.093338245 0.00000000  0.00000000  0.00000000
     1.71678920  0.000000000 1.00000000  0.00000000  0.00000000
     0.54594357  0.000000000 0.00000000  1.00000000  0.00000000
     0.16994634  0.000000000 0.00000000  0.00000000  1.00000000
$ D-TYPE FUNCTIONS
    1    1    0
     1.00000000  1.00000000
a 8
$ OXYGEN       (9s,5p,1d) -> [5s,4p,1d]                          
$ S-TYPE FUNCTIONS
    9    5    0
  8046.15900000  0.001134604 0.00000000  0.00000000  0.00000000  0.00000000
  1211.98490000  0.008636543 0.00000000  0.00000000  0.00000000  0.00000000
   279.52491000  0.042297866 0.00000000  0.00000000  0.00000000  0.00000000
    80.93299600  0.147603110 0.00000000  0.00000000  0.00000000  0.00000000
    26.93427000  0.351476390 0.00000000  0.00000000  0.00000000  0.00000000
     9.83933200  0.000000000 1.00000000  0.00000000  0.00000000  0.00000000
     3.83403740  0.000000000 0.00000000  1.00000000  0.00000000  0.00000000
     0.95681143  0.000000000 0.00000000  0.00000000  1.00000000  0.00000000
     0.28899604  0.000000000 0.00000000  0.00000000  0.00000000  1.00000000
$ P-TYPE FUNCTIONS
    5    4    0
    34.90661400  0.015617689 0.00000000  0.00000000  0.00000000
     7.84656390  0.098281028 0.00000000  0.00000000  0.00000000
     2.30498550  0.000000000 1.00000000  0.00000000  0.00000000
     0.72205670  0.000000000 0.00000000  1.00000000  0.00000000
     0.21525878  0.000000000 0.00000000  0.00000000  1.00000000
$ D-TYPE FUNCTIONS
    1    1    0
     1.00000000  1.00000000
a 9
$ FLUORINE     (9s,5p,1d) -> [5s,4p,1d]                          
$ S-TYPE FUNCTIONS
    9    5    0
 10255.86300000  0.001129262 0.00000000  0.00000000  0.00000000  0.00000000
  1545.55750000  0.008586802 0.00000000  0.00000000  0.00000000  0.00000000
   357.06977000  0.041957136 0.00000000  0.00000000  0.00000000  0.00000000
   103.63143000  0.146491370 0.00000000  0.00000000  0.00000000  0.00000000
    34.50261600  0.351911320 0.00000000  0.00000000  0.00000000  0.00000000
    12.54609500  0.000000000 1.00000000  0.00000000  0.00000000  0.00000000 
     4.83183280  0.000000000 0.00000000  1.00000000  0.00000000  0.00000000
     1.23312350  0.000000000 0.00000000  0.00000000  1.00000000  0.00000000
     0.36996157  0.000000000 0.00000000  0.00000000  0.00000000  1.00000000
$ P-TYPE FUNCTIONS
    5    4    0
    44.60800700  0.016248533 0.00000000  0.00000000  0.00000000
    10.09667300  0.102196150 0.00000000  0.00000000  0.00000000
     2.98488130  0.000000000 1.00000000  0.00000000  0.00000000
     0.93222839  0.000000000 0.00000000  1.00000000  0.00000000
     0.27221117  0.000000000 0.00000000  0.00000000  1.00000000
$ D-TYPE FUNCTIONS
    1    1    0
     1.00000000  1.000000000
a 15
$ PHOSPHORUS   (11s,7p,2d) -> [7s,6p,2d]                         
$ S-TYPE FUNCTIONS
   11    7    0
 35713.98400000  0.001015913 0.00000000  0.00000000  0.00000000  0.00000000  0.00000000  
     0.00000000
  5396.62770000  0.007689604 0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     0.00000000
  1249.70930000  0.037859089 0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     0.00000000
   359.93426000  0.136973500 0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     0.00000000
   119.17126000  0.339271260 0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     0.00000000
    43.98355800  0.000000000 1.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     0.00000000
    17.62667400  0.000000000 0.00000000  1.00000000  0.00000000  0.00000000  0.00000000
     0.00000000
     5.42009030  0.000000000 0.00000000  0.00000000  1.00000000  0.00000000  0.00000000
     0.00000000
     2.07387300  0.000000000 0.00000000  0.00000000  0.00000000  1.00000000  0.00000000 
     0.00000000
     0.42642466  0.000000000 0.00000000  0.00000000  0.00000000  0.00000000  1.00000000 
     0.00000000
     0.15187254  0.000000000 0.00000000  0.00000000  0.00000000  0.00000000  0.00000000 
     1.00000000
$ P-TYPE FUNCTIONS
    7    6    0
   212.86586000  0.012776106 0.00000000  0.00000000  0.00000000  0.00000000  0.00000000 
    49.60019500  0.087688413 0.00000000  0.00000000  0.00000000  0.00000000  0.00000000 
    15.51553800  0.000000000 1.00000000  0.00000000  0.00000000  0.00000000  0.00000000 
     5.47557110  0.000000000 0.00000000  1.00000000  0.00000000  0.00000000  0.00000000 
     2.04415270  0.000000000 0.00000000  0.00000000  1.00000000  0.00000000  0.00000000 
     0.52179721  0.000000000 0.00000000  0.00000000  0.00000000  1.00000000  0.00000000 
     0.15064449  0.000000000 0.00000000  0.00000000  0.00000000  0.00000000  1.00000000 
$ D-TYPE FUNCTIONS
    2    2    0
     1.40000000  1.00000000  0.0000000
     0.35000000  0.00000000  1.0000000
a 16
$ SULFUR       (11s,7p,2d) -> [7s,6p,2d]                         
$ S-TYPE FUNCTIONS
   11    7    0
 35713.98400000  0.001015913 0.00000000  0.00000000  0.00000000  0.00000000  0.00000000 
     0.00000000
  5396.62770000  0.007689604 0.00000000  0.00000000  0.00000000  0.00000000  0.00000000 
     0.00000000
  1249.70930000  0.037859089 0.00000000  0.00000000  0.00000000  0.00000000  0.00000000 
     0.00000000
   359.93426000  0.136973500 0.00000000  0.00000000  0.00000000  0.00000000  0.00000000 
     0.00000000
   119.17126000  0.339271260 0.00000000  0.00000000  0.00000000  0.00000000  0.00000000 
     0.00000000
    43.98355800  0.000000000 1.00000000  0.00000000  0.00000000  0.00000000  0.00000000 
     0.00000000
    17.62667400  0.000000000 0.00000000  1.00000000  0.00000000  0.00000000  0.00000000 
     0.00000000
     5.42009030  0.000000000 0.00000000  0.00000000  1.00000000  0.00000000  0.00000000 
     0.00000000
     2.07387300  0.000000000 0.00000000  0.00000000  0.00000000  1.00000000  0.00000000 
     0.00000000
     0.42642466  0.000000000 0.00000000  0.00000000  0.00000000  0.00000000  1.00000000 
     0.00000000
     0.15187254  0.000000000 0.00000000  0.00000000  0.00000000  0.00000000  0.00000000 
     1.00000000
$ P-TYPE FUNCTIONS
    7    6    0
   212.86586000  0.012776106 0.00000000  0.00000000  0.00000000  0.00000000  0.00000000 
    49.60019500  0.087688413 0.00000000  0.00000000  0.00000000  0.00000000  0.00000000
    15.51553800  0.000000000 1.00000000  0.00000000  0.00000000  0.00000000  0.00000000
     5.47557110  0.000000000 0.00000000  1.00000000  0.00000000  0.00000000  0.00000000
     2.04415270  0.000000000 0.00000000  0.00000000  1.00000000  0.00000000  0.00000000
     0.52179721  0.000000000 0.00000000  0.00000000  0.00000000  1.00000000  0.00000000
     0.15064449  0.000000000 0.00000000  0.00000000  0.00000000  0.00000000  1.00000000
$ D-TYPE FUNCTIONS
    2    2    0
     1.60000000  1.00000000  0.00000000
     0.40000000  0.00000000  1.00000000