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wzjxq

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#T b3lyp/6-31G(d) opt=(TS,noeigen,calcfc) Freq

C+NO-CO+1/2N2

0,2
N
O,1,1.37
C,2,1.30,1,124.0

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>>>>>>>>>> Convergence criterion not met.
SCF Done:  E(UB+HF-LYP) =  -167.774383685     A.U. after  129 cycles
             Convg  =    0.1807D-03             -V/T =  2.0093
             S**2   =   0.8331
Annihilation of the first spin contaminant:
S**2 before annihilation     0.8331,   after     0.7504
Convergence failure -- run terminated.
Error termination via Lnk1e in C:\G03W\l502.exe at Sat Oct 09 10:05:29 2010.
Job cpu time:  0 days  0 hours  3 minutes 28.0 seconds.
File lengths (MBytes):  RWF=     11 Int=      0 D2E=      0 Chk=     12 Scr=      1
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manson1998

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OLED´ïÈË

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Originally posted by wzjxq at 2010-10-09 10:16:31:
gaussianÐÂÊÖ£¬Ä¿Ç°ÕÕ×ÅÎÄÏ××÷C+NO¡ª¡ªCO£«NµÄ·¾¶·ÖÎö¡£ÎÄÏ×ÖеÄ·¾¶ÈçÏ£º

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2Â¥2010-10-09 10:36:31
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erylingjet

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3Â¥2010-10-09 10:49:15
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4Â¥2010-10-09 13:36:42
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wzjxq

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qst2
%Chk=cnoQST2.chk
#T b3lyp/6-31G(d) opt=(QST2,Noeigen,calcfc,maxcyc=500)  scf=(maxcyc=500) Freq

C+NO-CO+1/2N2

0,2
O
C,1,1.405
N,1,1.427,2,56.5

Product

0,2
O
C,1,1.185
N,1,1.346,2,180.0

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Error termination request processed by link 9999.
Error termination via Lnk1e in C:\G03W\l9999.exe at Sat Oct 09 12:43:50 2010.
Job cpu time:  0 days  0 hours 14 minutes  9.0 seconds.
File lengths (MBytes):  RWF=     11 Int=      0 D2E=      0 Chk=      4 Scr=      1

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5Â¥2010-10-09 14:15:14
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¶¬ÌìÀïµÄ½¾Ñô

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Convergence failure -- run terminated.
Error termination via Lnk1e in C:\G03W\l502.exe at Sat Oct 09 10:05:29 2010.


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6Â¥2010-10-09 14:40:18
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manson1998

½ð³æ (ÖøÃûдÊÖ)

OLED´ïÈË

ÒýÓûØÌû:
Originally posted by wzjxq at 2010-10-09 14:15:14:
qst2ÓùýÁË
qst2
%Chk=cnoQST2.chk
#T b3lyp/6-31G(d) opt=(QST2,Noeigen,calcfc,maxcyc=500)  scf=(maxcyc=500) Freq

C+NO-CO+1/2N2

0,2
O
C,1,1.405
N,1,1.427,2,56.5

Product

0,2
O
C, ...

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7Â¥2010-10-09 17:14:16
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wzjxq

Òø³æ (³õÈëÎÄ̳)

ÒýÓûØÌû:
Originally posted by ¶¬ÌìÀïµÄ½¾Ñô at 2010-10-09 14:40:18:
Convergence failure -- run terminated.
Error termination via Lnk1e in C:\G03W\l502.exe at Sat Oct 09 10:05:29 2010.


»¹ÊÇÓÃTS·¨£¬¹Ø¼ü´Ê¼ÓÉÏiop(5/13=1)±ÜÃâÉÏÊö´íÎó

µÃµ½ÁËÒ»¸öÎȶ¨½á¹¹  N1-O2-C3 ÓÐÒ»¸ö200¶àµÄÐ鯵£¬
! R1    R(1,2)                  2.027          -DE/DX =    0.0                 !
! R2    R(2,3)                  1.1445         -DE/DX =    0.0                 !
! A1    A(1,2,3)              122.7163         -DE/DX =    0.0                 !

¸úÎÄÏײ»Ò»Ñù£¬ÕâÍêÈ«¾ÍÊÇCOºÍNÁË

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Harris functional with IExCor=  402 diagonalized for initial guess.
ExpMin= 1.69D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn=         1 AccDes= 1.00D-06
HarFok:  IExCor= 402 AccDes= 1.00D-06 IRadAn=         1 IDoV=1
ScaDFX=  1.000000  1.000000  1.000000  1.000000
Integral accuracy reduced to 1.0D-05 until final iterations.
A guess orbital has undefined symmetry, so N**3 symmetry is turned off.
Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Density matrix is not changing but DIIS error= 3.35D-06 CofLast= 4.02D-01.
The SCF is confused.
Error termination via Lnk1e in C:\G03W\l502.exe at Sat Oct 09 17:24:22 2010.
Job cpu time:  0 days  0 hours  7 minutes  7.0 seconds.
File lengths (MBytes):  RWF=     16 Int=      0 D2E=      0 Chk=     12 Scr=      1

[ Last edited by wzjxq on 2010-10-9 at 17:50 ]
8Â¥2010-10-09 17:43:57
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fatpig8832

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