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% chk=1
# B3LYP/GENECP OPT GFinput optcyc=200

Test1

0  1
Ag    0.000000    0.973585    0.000000
O    -0.035321   -1.043566    0.000000
N     0.003644   -2.322076    0.000000
C     0.042843   -3.525907    0.000000

C O N 0
CEP-121G
****
Ag 0
CEP-121G
****

Ag 0
CEP-121G

--Link1--
% chk=2
# B3LYP/CEP-121G OPT GFinput optcyc=200

Test2

0  1
Ag    0.000000    0.973585    0.000000
O    -0.035321   -1.043566    0.000000
N     0.003644   -2.322076    0.000000
C     0.042843   -3.525907    0.000000

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Originally posted by gongxd325 at 2009-10-11 17:20:
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% chk=1
# B3LYP/GENECP OPT GFinput optcyc=200

Test1

0  1
Ag    0.000000    0.973585    0.000000
O    -0.035321   -1.043566    0.000000
N     0.003644   -2.322076    0.000000
C  ...

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[ Last edited by Ìì¿Õ¿Õ on 2009-10-12 at 09:53 ]
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yjcmwgk(½ð±Ò+3,VIP+0):ÎÊÌâ½â¾ö 10-12 13:48
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# B3LYP/GENECP OPT 6D 10F

Test1

0  1
Ag    0.000000    0.973585    0.000000
O    -0.035321   -1.043566    0.000000
N     0.003644   -2.322076    0.000000
C     0.042843   -3.525907    0.000000

C O N 0
CEP-121G
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Ag 0
CEP-121G
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C O N 0
CEP-121G
Ag 0
CEP-121G

--Link1--
# B3LYP/CEP-121G OPT

Test2

0  1
Ag    0.000000    0.973585    0.000000
O    -0.035321   -1.043566    0.000000
N     0.003644   -2.322076    0.000000
C     0.042843   -3.525907    0.000000

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