Biomedical Engineering Reference
In-Depth Information
Alpha occ. eigenvalues - -0.43607 -0.42978 -0.40963
-0.40051
-0.38414
Alpha occ. eigenvalues - -0.37210 -0.35197 -0.34396
-0.33353
-0.30417
Alpha occ. eigenvalues - -0.27739 -0.25593 -0.24403
-0.23759
and LCAO coefficients (not shown here). The LCAO orbitals tend to be used just like ordin-
ary HF-LCAO orbitals, and many authors make use of the standard Mulliken population
analysis indices:
Mulliken atomic charges:
1
1 N -0.409568
2 H 0.190855
3 C -0.174658
etc. etc
22 C -0.084815
23 H 0.085758
Sum of Mulliken charges= 0.00000
Comparison with Chapter 17 shows that the Mulliken indices are somewhat different; there
is nothing particularly sinister in this, we simply have to be careful to compare like with
like when using such subjective quantities. Finally the properties and timing:
Electronic spatial extent (au):
<
R**2
>
= 2207.1383
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= -0.0080 Y= 1.3326 Z= 0.0814 Tot= 1.3351
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -73.9662 YY= -64.8347 ZZ= -74.2992
XY= 1.0222 XZ= -3.5488 YZ= -3.4544
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -2.9328 YY= 6.1987 ZZ= -3.2658
XY= 1.0222 XZ= -3.5488 YZ= -3.4544
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 6.5417 YYY= 31.5703 ZZZ= -0.5142 XYY= 1.2511
XXY= -0.4178 XXZ= -5.5372 XZZ= 12.1891 YZZ= 2.3353
YYZ= 9.3170 XYZ= -6.7008
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -2011.8342 YYYY= -566.5190 ZZZZ= -187.2276 XXXY= -15.7192
XXXZ= -56.5913 YYYX= 45.6503 YYYZ= -4.1547 ZZZX= -0.4688
ZZZY= 0.4758 XXYY= -464.1778 XXZZ= -416.6522 YYZZ= -138.6556
XXYZ= -47.1416 YYXZ= 18.4000 ZZXY= 3.7164
N-N= 6.958408871868D+02 E-N=-2.687191007826D+03 KE= 5.533590136629D+02
THERE'S NOTHING WRONG WITH FOLLOWING A TRAIN OF THOUGHT...
AS LONG AS IT ULTIMATELY PULLS INTO THE STATION.
Job cpu time: 0 days 0 hours 12 minutes 20.0 seconds.
File lengths (MBytes): RWF= 52 Int= 0 D2E= 0 Chk= 10 Scr= 1
The electric moments are similar to the HF values, and the increased cpu time comes
about because of the numerical integrations.
