#b3lyp/6-31g* pop=nboread

h2o

0 1

8 0.711456046 0.000000000 -3.305961719

1 0.711456046 0.759337000 -2.709918719

1 0.711456046 -0.759337000 -2.709918719

$NBO BNDIDX$ end

this is the sample one and in output you could see elow values:

Atom 1 2 3

---- ------ ------ ------

1. O 0.0000 0.7845 0.7845

2. H 0.7845 0.0000 0.0007

3. H 0.7845 0.0007 0.0000

Wiberg bond index, Totals by atom:

Atom 1

---- ------

1. O 1.5691

2. H 0.7852

3. H 0.7852

Atom-atom overlap-weighted NAO bond order:

Atom 1 2 3

---- ------ ------ ------

1. O 0.0000 0.5593 0.5593

2. H 0.5593 0.0000 -0.0129

3. H 0.5593 -0.0129 0.0000

#b3lyp/6-31g* pop=nboread

h2o

0 1

8 0.711456046 0.000000000 -3.305961719

1 0.711456046 0.759337000 -2.709918719

1 0.711456046 -0.759337000 -2.709918719

$NBO BNDIDX$ end

this is the sample one and in output you could see elow values:

Atom 1 2 3

---- ------ ------ ------

1. O 0.0000 0.7845 0.7845

2. H 0.7845 0.0000 0.0007

3. H 0.7845 0.0007 0.0000

Wiberg bond index, Totals by atom:

Atom 1

---- ------

1. O 1.5691

2. H 0.7852

3. H 0.7852

Atom-atom overlap-weighted NAO bond order:

Atom 1 2 3

---- ------ ------ ------

1. O 0.0000 0.5593 0.5593

2. H 0.5593 0.0000 -0.0129

3. H 0.5593 -0.0129 0.0000

Thanks Anithaa