# CCL: calculation of the first hyperpolarizability, ask for help---------thank you so much.

• From: "piaoxq" <piaoxq__cm.kyushu-u.ac.jp>
• Subject: CCL: calculation of the first hyperpolarizability, ask for help---------thank you so much.
• Date: Mon, 13 Apr 2009 19:04:36 +0900

 ﻿  Dear ccl'ers             I want to know how to translate the gaussian reslut to esu unit.  attached is my result from calculation.             which data should be used?  the octapole moment or Static Hyperpolarizability as K=1,2,3 ??      I calculated as :            =[(0+0+0)**2+(0+1.0554+ 0.1184  )**2 + (118.2083  -12.5800  + 0.00)**2]**1/2            =105.63                 in esu unit  it is  105.63 ×   8.3693×10−33 esu   =   0.884×10−30 esu                   is it correct ???    but the result is almost 1/100  of the published result.   what is the problem ?                 if it is wrong, would U please show me the correct one. 3ks.                also by the way, please give me a simple explanation of what the K=1 is.                Thank you so much, and looking forward to your response.                  Best regards                      Sum of Mulliken charges=   0.00000 Electronic spatial extent (au):  =  1586.0035 Charge=     0.0000 electrons Dipole moment (field-independent basis, Debye):    X=     0.0000    Y=     0.2256    Z=     8.3586  Tot=     8.3617 Quadrupole moment (field-independent basis, Debye-Ang):   XX=   -59.8880   YY=   -52.3301   ZZ=   -55.4755   XY=     0.0000   XZ=     0.0000   YZ=     0.0181 Traceless Quadrupole moment (field-independent basis, Debye-Ang):   XX=    -3.9901   YY=     3.5678   ZZ=     0.4224   XY=     0.0000   XZ=     0.0000   YZ=     0.0181 Octapole moment (field-independent basis, Debye-Ang**2):  XXX=     0.0000  YYY=     1.0603  ZZZ=   118.2083  XYY=     0.0000  XXY=     0.1184  XXZ=   -12.5800  XZZ=     0.0000  YZZ=     1.0554  YYZ=    20.2161  XYZ=     0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=   -56.3703 YYYY=  -355.3767 ZZZZ= -1337.5779 XXXY=     0.0000 XXXZ=     0.0000 YYYX=     0.0000 YYYZ=     0.3599 ZZZX=     0.0000 ZZZY=     0.2256 XXYY=   -79.8509 XXZZ=  -275.1711 YYZZ=  -299.8424 XXYZ=     0.0200 YYXZ=     0.0000 ZZXY=     0.0000 N-N= 4.902021527207D+02 E-N=-2.128542591572D+03  KE= 4.889836663770D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link  601 at Mon Apr 13 18:13:36 2009, MaxMem=    6291456 cpu:       0.0 (Enter C:\G03W\l111.exe) Numerical evaluation of electric field derivatives complete. Maximum difference in off-diagonal alpha elements: I=  3 J=  2 Difference=    1.0271116853D-03 Max difference between analytic and numerical dipole moments: I=  3 Difference=    3.4280915716D-04 Largest difference between d2E and dDipole: I=  3 J=  3 D=   7.972097835875D-03 Isotropic polarizability=        8.33 Bohr**3.                1             2             3      1  0.249974D+02      2 -0.151069D-03  0.889178D+02      3  0.000000D+00 -0.513556D-03  0.142420D+03 Max difference in off-diagonal beta elements: I=  1 J=  2 K=  3 Difference=    2.4345110779D+00 Static Hyperpolarizability: K=  1 block:                1      1  0.000000D+00 K=  2 block:                1             2      1  0.417108D-03      2 -0.417108D-03  0.125133D-02 K=  3 block:                1             2             3      1  0.642125D+01      2 -0.807078D+00  0.154693D+03      3 -0.404940D+00  0.909941D+00 -0.205899D+04 Leave Link  111 at Mon Apr 13 18:13:36 2009, MaxMem=    6291456 cpu:       0.0 (Enter C:\G03W\l9999.exe) 1|1|UNPC-UNK|SP|RPBE1PBE|6-31G|C6H6N2O2|PCUSER|13-Apr-2009|0||#P RPBE1 PBE/6-31G POLAR=ENONLY||HF opt||0,1|C,0,0.,1.21252,1.374345|C,0,0.,1.2 10406,-0.003854|C,0,0.,0.,-0.684225|C,0,0.,-1.210406,-0.003854|C,0,0., -1.21252,1.374345|C,0,0.,0.,2.082143|N,0,0.,0.,3.477882|N,0,0.,0.,-2.1 83869|O,0,0.,-1.128309,-2.786796|O,0,0.,1.128309,-2.786796|H,0,0.,2.14 5031,1.920131|H,0,0.,2.135643,-0.569083|H,0,0.,-2.135643,-0.569083|H,0 ,0.,-2.145031,1.920131|H,0,0.,-0.869567,3.997577|H,0,0.,0.869567,3.997 577||Version=IA32W-G03RevC.01|State=1-A1|HF=-491.4098804|RMSD=7.788e-0 09|Dipole=0.,0.,3.1451739|Polar=24.997422,-0.0001511,88.9178247,0.,-0. 0005136,142.4198042|HyperPolar=0.,0.0004171,-0.0004171,0.0012513,6.421 2514,-0.8070775,154.6932177,-0.4049399,0.9099412,-2058.9854245|PG=C02V  [C2(N1C1C1N1),SGV(C4H6O2)]||-: at :-    WE HAVE LEFT UNDONE THOSE THINGS WHICH WE OUGHT TO HAVE DONE, AND WE HAVE DONE THOSE THINGS WHICH WE OUGHT NOT TO HAVE DONE.                   BOOK OF COMMON PRAYER                       Job cpu time:  0 days  0 hours  8 minutes 21.0 seconds. File lengths (MBytes):  RWF=     20 Int=      0 D2E=      0 Chk=     10 Scr=      1 Normal termination of Gaussian 03 at Mon Apr 13 18:13:36 2009.           2009-04-13   ************************************************************      Dr. XQ PIAO  Institute for material chemistry and engineering (IMCE), Kyushu  University, Japan *************************************************************