Geometry optimization: Difference between revisions
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New page: %mem=720MB %chk=opt_1.chk #p opt=(maxcycle=50) freq=internalmodes b3lyp/6-31g(d) nosymm 5d optimisation 0 1 B -1.41040800 0.16421400 -0.73435100 C ... |
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go back to [[Main Page]], [[Computational Resources]], [[Computational Codes]], [[GAUSSIAN]] | |||
<code><pre> | |||
%mem=720MB | %mem=720MB | ||
%chk=opt_1.chk | %chk=opt_1.chk | ||
| Line 42: | Line 45: | ||
F -4.22276767 -0.40043000 -6.06569729 | F -4.22276767 -0.40043000 -6.06569729 | ||
F -6.17429196 -1.11676940 -5.33193258 | F -6.17429196 -1.11676940 -5.33193258 | ||
</pre></code> | |||
== Some comments == | |||
This is an example of a compound job. If the geometry optimisation converges, a frequency calculation will be done on the optimized structure. | |||
Latest revision as of 13:26, 29 July 2009
go back to Main Page, Computational Resources, Computational Codes, GAUSSIAN
%mem=720MB
%chk=opt_1.chk
#p opt=(maxcycle=50) freq=internalmodes b3lyp/6-31g(d) nosymm 5d
optimisation
0 1
B -1.41040800 0.16421400 -0.73435100
C -2.45272000 0.05596500 -1.91000100
C -4.27535700 -0.11719300 -4.06318300
C -3.42791700 -0.95572300 -1.96720400
C -2.42277400 0.98590800 -2.96519100
C -3.31845300 0.90118300 -4.03123200
C -4.33450100 -1.04779200 -3.02377400
H -3.52208400 -1.66770700 -1.14534600
H -1.67989100 1.77799100 -2.93780000
H -3.27417300 1.62882700 -4.83751600
H -5.08481700 -1.83398600 -3.03498700
Zn -1.60525300 -2.60661100 -0.22177600
C -0.36466000 1.48655500 2.69938800
H -1.19073500 1.97304100 3.24176500
H -0.46653500 0.43859100 3.02638900
C -1.87968800 -4.47119000 -0.51081400
H -2.87988700 -4.78134900 -0.19040800
H -1.14997800 -5.07124700 0.04271200
H 0.55276500 1.86414700 3.16563500
H -1.77647200 -4.71398700 -1.57384500
Zn -0.91335700 2.54571600 0.99383300
Zn 0.42958800 0.26189600 0.96359100
O -0.62595900 1.24014300 -0.52104600
C 2.18377800 -0.58986900 1.09715200
H 2.51215900 -0.96850900 0.12109500
H 2.95414100 0.10780700 1.44638200
H 2.18412500 -1.44001400 1.79129300
C -1.60149300 4.32903400 0.61734000
H -2.59177300 4.27561400 0.14742500
H -1.70058100 4.94327300 1.52017200
H -0.94753100 4.87148900 -0.07644500
O -1.22310600 -0.89289200 0.16815700
C -5.19744386 -0.20232818 -5.15286544
F -6.06577413 0.82944696 -5.09007520
F -4.22276767 -0.40043000 -6.06569729
F -6.17429196 -1.11676940 -5.33193258
Some comments[edit]
This is an example of a compound job. If the geometry optimisation converges, a frequency calculation will be done on the optimized structure.