RE: Bond order in gaussian



Ding,
 I think I figured this out:
 BD means a bonding orbital
 CR means a core orbital
 LP means a lone pair orbital
 RY* means a Rydberg orbital
 BD* means an antibonding orbital
 Important question: are there TWO of these tables?  If so, one is for the alpha
 electrons and one is for the beta electrons.  If the table you show is for the
 beta electrons only, the sum of 7 is correct.
 CCLers, am I right?
 --David Shobe
 -----Original Message-----
 From: Computational Chemistry List [mailto:chemistry-request^at^ccl.net]On
 Behalf Of dxl^at^mail.ustc.edu.cn
 Sent: Tuesday, November 04, 2003 9:22 PM
 To: chemistry^at^ccl.net
 Subject: CCL:Bond order in gaussian
 Dear All
 I am try to do a bond order analysis with G98.
 	Here is my test with O2 molecule.
 #B3LYP/6-31G opt pop=(NBO,Bonding)
 HF
 0 3
 O   0.00 0.00 0.000000
 O   0.00 0.00 1.200000
 The last lines of the output file is below, and I don't think it is right.
 How can I read the table correctly?	And what the LP,RY* stand for?
     Thank you very much for your help!!!!!!!!!!!!!!!!!
  Natural Bond Orbitals (Summary):
                                                      Principal Delocalizations
            NBO              Occupancy    Energy      (geminal,vicinal,remote)
  ===============================================================================
 	 Molecular unit  1  (O2)
    1. BD ( 1) O 1- O 2       1.00000    -1.03224
    2. BD ( 2) O 1- O 2       1.00000    -0.45369
    3. BD ( 3) O 1- O 2       1.00000    -0.45369
    4. CR ( 1) O 1            0.99997   -19.14436    12(v)
    5. CR ( 1) O 2            0.99997   -19.14436    8(v)
    6. LP ( 1) O 1            0.99984    -0.87950    12(v)
    7. LP ( 1) O 2            0.99984    -0.87950    8(v)
    8. RY*( 1) O 1            0.00019     0.95747
    9. RY*( 2) O 1            0.00000     0.88719
   10. RY*( 3) O 1            0.00000     0.88719
   11. RY*( 4) O 1            0.00000     1.07773
   12. RY*( 1) O 2            0.00019     0.95747
   13. RY*( 2) O 2            0.00000     0.88719
   14. RY*( 3) O 2            0.00000     0.88719
   15. RY*( 4) O 2            0.00000     1.07773
   16. BD*( 1) O 1- O 2       0.00000     0.26370
   17. BD*( 2) O 1- O 2       0.00000    -0.13403
   18. BD*( 3) O 1- O 2       0.00000    -0.13403
        -------------------------------
               Total Lewis    6.99962  ( 99.9946)
         Valence non-Lewis    0.00000  (  0.0000)
         Rydberg non-Lewis    0.00038  (  0.0054)
        -------------------------------
             Total unit  1    7.00000  (100.0000)
            Charge unit  1    1.00000
 Ding Xunlei
 2003-11-05
 ______________________________________________
 Ding Xunlei, Ph.D. Candidate
 Open Laboratory of Bond Selective Chemistry
 University of Science & Technology of China
 Hefei, Anhui 230026, P.R.China
 Tel.: 0086-551-3603418
 Fax.: 0086-551-3602969
 E-mail: dxl^at^mail.ustc.edu.cn
 Http://www.bsc.ustc.edu.cn/~dxl
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