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С·¶·¶1989

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%mem=2000MB
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#p b3lyp/6-31* opt td(direct,triplets,nstates=6,root=1)

test

0 1
N                  1.50647400    1.80483400    0.04491200
C                  1.22289100    1.69315200    1.41808500

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Cannot handle 2e integral symmetry, ISym2E=1.
CISAX:  IP=  1 NPass=   1 NMax=    12.
CISAX will form    12 AO SS matrices at one time.
NMat=    12 NSing=     0.
Root      1 not converged, maximum delta is    0.298200414274617
No map to state      2
No map to state      3
No map to state      4
New state      5 was old state      2
Root      5 not converged, maximum delta is    0.672121386957955
No map to state      6
You need to solve for more vectors in order to follow this state.
Error termination via Lnk1e in /home/software/g09/l914.exe at Sat Nov 29 21:23:51 2014.
Job cpu time:  3 days  1 hours  9 minutes 25.1 seconds.
File lengths (MBytes):  RWF=   2932 Int=      0 D2E=      0 Chk=    321 Scr=      1
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It doesn't matter how slow you are, as long as you're determined to get there, you'll get there.
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gauss98

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Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
С·¶·¶1989: ½ð±Ò+4, Ö¸µãµÄºÃ 2014-12-01 11:55:24
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2Â¥2014-12-01 09:41:36
ÒÑÔÄ   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

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С·¶·¶1989: ½ð±Ò+1 2014-12-01 11:54:02
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3Â¥2014-12-01 09:49:38
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С·¶·¶1989: ½ð±Ò+1 2014-12-01 11:54:09
4Â¥2014-12-01 09:50:31
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С·¶·¶1989

ľ³æ (ÖøÃûдÊÖ)

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2Â¥: Originally posted by gauss98 at 2014-12-01 09:41:36
C
N

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It doesn't matter how slow you are, as long as you're determined to get there, you'll get there.
5Â¥2014-12-01 11:55:13
ÒÑÔÄ   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
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