You can not select more than 25 topics
Topics must start with a letter or number, can include dashes ('-') and can be up to 35 characters long.
40 lines
2.3 KiB
40 lines
2.3 KiB
2 years ago
|
Entering Gaussian System
|
||
|
|
|
||
|
|
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
|
||
|
|
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
|
||
|
|
|
||
|
|
Standard orientation:
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Center Atomic Atomic Coordinates (Angstroms)
|
||
|
|
Number Number Type X Y Z
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
1 8 0 -3.61600000 1.68174000 -0.00606000
|
||
|
|
2 1 0 -2.62668000 1.64010000 0.00408000
|
||
|
|
3 1 0 -3.90537000 0.76163000 0.21815000
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
6 basis functions, 6 primitive gaussians, 6 carterian basis functions
|
||
|
|
4 alpha electrons 4 beta electrons
|
||
|
|
|
||
|
|
********************************************************************************
|
||
|
|
|
||
|
|
Harmonic frequencies (cm**-1), IR intensities (km/Mole), Raman scattering
|
||
|
|
activiteis (Angstrom**4/AMU), depolarization ratios for plane incident
|
||
|
|
light, reduced masses (AMU), force constants (mDyne/Angstrom),
|
||
|
|
and normal coordinates:
|
||
|
|
1 2 3
|
||
|
|
A A A
|
||
|
|
Frequencies -- 1554.8161 3303.8705 3544.0970
|
||
|
|
Red. masses -- 1.0803 1.0477 1.0820
|
||
|
|
Frc consts -- 1.5387 6.7378 8.0074
|
||
|
|
IR Inten -- 87.6066 58.6345 51.2306
|
||
|
|
Raman Activ -- 15.6318 63.5890 51.0501
|
||
|
|
Depolar (P) -- 0.6510 0.1330 0.7500
|
||
|
|
Atom AN X Y Z X Y Z X Y Z
|
||
|
|
1 8 0.04 -0.06 0.01 0.03 -0.04 0.01 -0.06 -0.04 0.01
|
||
|
|
2 1 0.04 0.68 -0.17 -0.71 0.00 -0.00 0.70 -0.03 0.01
|
||
|
|
3 1 -0.68 0.19 -0.05 0.23 0.65 -0.16 0.21 0.66 -0.16
|
||
|
|
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
|
||
|
|
Normal termination of Gaussian 09
|