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10Â¥: Originally posted by maynard at 2013-03-29 10:50:19
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# B3LYP/6-311G** pop=NBORead

NBO

0 1
C                  0.66349900   -0.00000200   -0.00003800
C       ...

%chk=GDC65-11nbo.chk
%mem=600MW
%nproc=6
#p b3lyp/6-31+g(d,p) pop=(nbo,nboread)

GDC65-11nbo

1 1
C
C                  1              B1
C                  1              B2    2              A1
N                  3              B3    1              A2    2              D1
H                  1              B4    2              A3    3              D2
D71          -59.99749728
D72           59.99204103

   $nbo plot $end  
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