CCL:G: Hirshfeld gaussian 09 output

 Sent to CCL by: "Johannes Hachmann" [jh*o*chemistry.harvard.edu]
 Hi El-sayed,
 The 1st column is the alpha population on each atom, the 2nd column is the
 beta population, and the others are Cartesian dipole moment components. So
 you just have to add column 1 and 2 to get the atomic population.
 Best
 Johannes
 -----------------------------------------------
 Dr. Johannes Hachmann
 Research Associate
 Harvard University
 Department of Chemistry and Chemical Biology
 12 Oxford St
 Cambridge, MA 02138
 -----------------------------------------------
 > -----Original Message-----
 > From: owner-chemistry+jh==chemistry.harvard.edu**ccl.net [mailto:owner-
 > chemistry+jh==chemistry.harvard.edu**ccl.net] On Behalf Of El-sayed Rashad
 > Khattab sayedkhatab2010]*[yahoo.com
 > Sent: Sunday, 12 May, 2013 17:00
 > To: Hachmann, Johannes
 > Subject: CCL: Hirshfeld gaussian 09 output
 >
 >
 > Sent to CCL by: "El-sayed Rashad Khattab"
 [sayedkhatab2010|yahoo.com] Dear
 > All I was trying to calculate Fukui Function to some organic molecule
 using
 > B3LYP implemented in G09 but i got negative values for Fukiu Function i
 wase
 > using MPA , when i searched in papers in my area i found that i should use
 HPA
 > i use the keyword  pop=hirshfeld , but when i got the output file i cant
 > understand the output for HPA section .
 > for example
 > i made single point calculation for benzene and i use the keyword
 pop=hirshfeld
 > and i got this output
 >
 >   Hirshfeld populations (CA, CB, DipXYZ):
 >               1          2          3          4          5
 >      1  C    3.021937   3.021937   0.109570  -0.319226  -0.000135
 >      2  C    3.021934   3.021934   0.331221  -0.064726  -0.000239
 >      3  C    3.021934   3.021934   0.221729   0.254469  -0.000107
 >      4  C    3.021937   3.021937  -0.109570   0.319226   0.000136
 >      5  C    3.021934   3.021934  -0.331221   0.064726   0.000239
 >      6  C    3.021934   3.021934  -0.221729  -0.254469   0.000106
 >      7  H    0.478062   0.478062   0.389137  -1.133646  -0.000482
 >      8  H    0.478064   0.478064   1.176325  -0.229812  -0.000850
 >      9  H    0.478064   0.478064   0.787198   0.903829  -0.000367
 >     10  H    0.478062   0.478062  -0.389137   1.133646   0.000485
 >     11  H    0.478064   0.478064  -1.176325   0.229812   0.000848
 >     12  H    0.478064   0.478064  -0.787198  -0.903829   0.000365
 >        Tot  20.999989  20.999989   0.000000   0.000000   0.000000
 > My question is how can get the population on each atom from this data
 ??????
 >
 > I will appreciate any answer form you.
 > Regards,
 > El-sayed Khatab
 > Computational chemistry unit,
 > Faculty of science, Menoufiya university.To
 > recover the email address of the author of the message, please change the
 > strange characters on the top line to the ** sign. You can also look up the
 X-
 > Original-From: line in the mail header.