l601.mullikenspin

Gaussian log

Table 161. Implementation level

TypeStatus
CML extraction template

Total implementation

HTML5 representation

Total implementation


Table attributesTable. Template attributes

AttributeValue
source Gaussian log
idl601.mullikenspin
namel601.mullikenspin
pattern\s+Mulliken\satomic\sspin\sdensities:.*
endPattern\s+Sum\sof\sMulliken.*
endOffset1
repeat*
xml:basel601.mullikenspin.xml


Input. 

	 Mulliken atomic spin densities:
	              1
	     1  C    0.002225
	     2  C    0.003585
	     3  C   -0.055895
	     4  C    0.952100
	     5  C   -0.074048
	     6  C    0.005545
	     7  H   -0.000392
	     8  H   -0.000302
	     9  H    0.059828
	    10  H   -0.043572
	    11  H    0.027173
	    12  H    0.001472
	    13  H   -0.000191
	    14  H    0.053241
	    15  H    0.000353
	    16  H   -0.001111
	    17  O    0.059815
	    18  H    0.010174
	 Sum of Mulliken spin densities=   1.00000
	

Warning

Current template has input comments defined but it's output is missing, please notify data architects.