CCL:G: [NBO problem]

Check out this website by the creators of NBO. Take a look on the output sample and you should be able to read some of your files.
 
http://www.chem.wisc.edu/~nbo5/
 
Hope this helps
 
Cheers

"ALBERT POATER TEIXIDOR albert.poatera/udg.es" <owner-chemistry%a%ccl.net> escribió:
Sent to CCL by: "ALBERT POATER TEIXIDOR" [albert.poater~!~udg.es]
Dear NBO experts,
I have a problem of ignorancy. I do not know how to interprete the meaning
of the information given by a NBO analysis. I would like to know which is
the contribution of each d orbital but I do not understant de meaning of
the numbers. The list of numbers means: 1s, 2s, 2px, 2py, 2pz, 3s...?

85. (0.00015) RY*( 4) C 2 s( 87.28%)p 0.05( 4.51%)d 0.09(
8.22%)
0.0000 -0.0063 0.9342 -0.0179
0.1035
0.0000 0.0000 -0.0158 -0.1838
0.0000
0.0040 -0.0001 -0.2427 -0.1525
86. (0.00012) RY*( 5) C 2 s( 3.01%)p28.88( 86.82%)d 3.38(
10.17%)
0.0000 -0.0022 0.1734 -0.0032
-0.4856
0.0000 0.0001 -0.0031 0.7952
0.0000
0.0961 0.0000 -0.2494 0.1740
I have to observe the output file because when I put the keyword
pop=(nbo,savenbo) the calculation fails (it has 41 atoms and it is an
unrestricted calculation, I say the dimension because the same calculation
for a simple molecule as H2 is possible):


Sorting of NBOs: 157 139 148 200 179 207 88 191
193 120
Sorting of NBOs: 129 110 101 130 121 249 87 107
98 196
Sorting of NBOs: 198 199 147 195 190 189 194 192
NBStor is confused about NOcc.
Error termination via Lnk1e in /estufa/soft/g03pedro/g03/l607.exe at Wed
Jan 24 02:01:33 2007.
Job cpu time: 0 days 0 hours 48 minutes 39.7 seconds.
File lengths (MBytes): RWF= 104 Int= 0 D2E= 0 Chk= 11
Scr= 1

Thanks for your comments, and I would be pleased if there is any other
option to visualize or way to explain the contributions of each orbital
Best regards,
Albert



Dr. Albert Poater Teixidor
University of Salerno


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