Files::PTS: Difference between revisions
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| definition of electrostatic potential. The next line contains number of ESP points, followed by ESP points. Each ESP point has x, y, and z coordinate in Å and value of ESP (not yet determined). | | definition of electrostatic potential. The next line contains number of ESP points, followed by ESP points. Each ESP point has x, y, and z coordinate in Å and value of ESP (not yet determined). | ||
|} | |} | ||
==Example== | |||
<pre> | |||
14 | |||
extracted from gaussian | |||
6 0.13230016 0.00000077 -1.95468488 | |||
1 0.76809047 0.88672039 -2.09551250 | |||
1 -0.62227433 0.00000027 -2.75333837 | |||
1 0.76809127 -0.88671834 -2.09551220 | |||
6 -0.51108991 0.00000067 -0.56887531 | |||
1 -1.16736722 -0.88018194 -0.46376311 | |||
1 -1.16736732 0.88018319 -0.46376304 | |||
6 0.51109004 0.00000067 0.56887531 | |||
1 1.16736736 -0.88018195 0.46376311 | |||
1 1.16736747 0.88018319 0.46376303 | |||
6 -0.13230001 0.00000077 1.95468489 | |||
1 -0.76809113 -0.88671834 2.09551220 | |||
1 0.62227447 0.00000027 2.75333837 | |||
1 -0.76809032 0.88672039 2.09551250 | |||
ENERGY | |||
-99324.33757012 | |||
GRADIENT | |||
0.11579154 0.00000710 -0.16491661 | |||
-0.03290464 -0.03371546 0.03452853 | |||
0.00516174 -0.00000388 0.07031637 | |||
-0.03290310 0.03371450 0.03453062 | |||
-0.20334654 0.00000002 0.17824297 | |||
0.03625131 0.05934802 -0.03143532 | |||
0.03625573 -0.05935031 -0.03143510 | |||
0.20334573 0.00000003 -0.17824440 | |||
-0.03625143 0.05934780 0.03143565 | |||
-0.03625584 -0.05935008 0.03143544 | |||
-0.11578914 0.00000710 0.16491851 | |||
0.03290314 0.03371407 -0.03453083 | |||
-0.00516318 -0.00000389 -0.07031707 | |||
0.03290468 -0.03371502 -0.03452875 | |||
</pre> | |||