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CaucLiuSha

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CaucLiuSha

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2Â¥: Originally posted by paramecium86 at 2019-12-18 18:20:04
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57

0 1
C                  0.82831325    3.35968375    0.00000000
I                  1.57184194    1.39571708    0.00011279
Br                 1.50367090    4.25305869   -1.54721468
Br                 1.50370256    4.25320003    1.54711924
H                 -0.24168675    3.35968375    0.00000000

1 2 1.0 3 1.0 4 1.0 5 1.0
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4Â¥2019-12-18 21:44:41
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paramecium86

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4Â¥: Originally posted by CaucLiuSha at 2019-12-18 08:44:41
%nprocshared=24
%mem=20480MB
%chk=57.chk
# opt b3lyp/gen pseudo=read geom=connectivity

57

0 1
C                  0.82831325    3.35968375    0.00000000
I                  1.57184194     ...

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5Â¥2019-12-18 22:17:10
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