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¹ØÓÚModRedundant coordinate
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±¾È˰´ÒÔÏÂÊäÈë·¨½øÐÐÁËÊÆÄÜÃæÉ¨Ã裬ÔËÐÐÍêºóÓÃgaussian view ´ò¿ª×ÜÊÇÌáʾ£ºInvalid ModRedundant Coordinate detected on line 124, It will be removed,ÊÇÔõô»ØÊ°¡£¬Ó¦¸ÃÔõôÐ޸İ¡£¿Ð»Ð»¸÷λ£¡£¡ %nprocshared=8 %mem=8GB %chk=DNU-OH2.chk # opt=modredundant rb3lyp/6-311g(d,p) geom=connectivity dnu-OH2 0 1 C 0.04521000 0.91703600 0.01167000 N 0.73515400 -0.27706600 0.07973500 N -1.37482400 0.77130900 0.04384000 N 2.14183100 -0.40346400 0.00154600 N -2.18952500 -0.35319900 -0.00096000 H 0.24257300 -1.16865100 0.05754100 O 2.81986100 0.60136600 0.01562900 O 2.51017700 -1.57020100 -0.05957300 O -1.65388800 -1.46281800 0.01055100 O -3.38735100 -0.12249500 -0.04073600 H -1.90149100 1.63692100 -0.01349800 O 0.48610100 2.03745500 -0.04876900 1 2 1.5 3 1.0 12 2.0 2 4 1.0 6 1.0 3 5 1.0 11 1.0 4 7 2.0 8 1.5 5 9 1.5 10 2.0 6 7 8 9 10 11 12 B 9 6 += 0.050000 S 10 -0.100000 |
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- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 1205.4
- É¢½ð: 30
- Ìû×Ó: 209
- ÔÚÏß: 141.2Сʱ
- ³æºÅ: 547420
- ×¢²á: 2008-04-17
- ÐÔ±ð: MM
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2Â¥2011-05-09 13:54:22
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½ð³æ (СÓÐÃûÆø)
- Ó¦Öú: 9 (Ó×¶ùÔ°)
- ½ð±Ò: 1405.6
- ºì»¨: 6
- Ìû×Ó: 276
- ÔÚÏß: 87.4Сʱ
- ³æºÅ: 880820
- ×¢²á: 2009-10-22
- ÐÔ±ð: GG
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3Â¥2011-05-18 21:28:12
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- Ìû×Ó: 6402
- ÔÚÏß: 750.9Сʱ
- ³æºÅ: 685694
- ×¢²á: 2009-01-01
- ÐÔ±ð: GG
- רҵ: ÀíÂۺͼÆË㻯ѧ

4Â¥2011-05-21 22:24:06
ÎÒµÄδÀ´bsm
Òø³æ (СÓÐÃûÆø)
- Ó¦Öú: 1 (Ó×¶ùÔ°)
- ½ð±Ò: 279.1
- É¢½ð: 11
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- Ìû×Ó: 158
- ÔÚÏß: 145.4Сʱ
- ³æºÅ: 1054646
- ×¢²á: 2010-07-09
- ÐÔ±ð: MM
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5Â¥2011-06-23 11:03:38
ÎÒµÄδÀ´bsm
Òø³æ (СÓÐÃûÆø)
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- Ìû×Ó: 158
- ÔÚÏß: 145.4Сʱ
- ³æºÅ: 1054646
- ×¢²á: 2010-07-09
- ÐÔ±ð: MM
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6Â¥2011-06-23 19:52:14














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