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虫号: 2001763
注册: 2012-09-14
性别: MM
专业: 理论和计算化学

[求助] 高斯scan键长一下就出错，求教，究竟哪里出问题了，不胜感激。

%mem=50MW
#p scan b3lyp/gen scrf=(iefpcm,solvent=water)

scan

0 1
C
C                1 1.52958316
N                1 1.47704880 2  112.66399653
C                3 1.47704982 1  116.13309359 2  -87.67984900 0
C                3 1.33010600 1  121.93346233 2 92.32017188 0
S                5 1.74015550 3  123.06256912 1 -0.55184389 0
S                5 1.74015812 3  123.06245130 1  179.44846227 0
Mn                7 2.45573309 5 86.63051652 3  179.99966545 0
C                8       A                7 87.01742100 5  -87.64092251 0
C                8 1.85909013 7 86.86972577 5 87.84171089 0
C                8 1.80481301 7  169.55998425 5 0.45854597 0
C                8 1.80481273 7 96.69612939 5 -179.91593846 0
O                9 1.14404915 8  178.83572484 7 34.40456493 0
O                11 1.15139213 8  179.90890324 7  -27.27451328 0
O                12 1.15139083 8  179.90878227 7  -26.82394741 0
O                10 1.14404899 8  178.83588668 7  -38.58513502 0
C                4 1.52958245 3  112.66403958 1  -87.67952241 0
H                1 1.09302967 3  108.24381421 5  -30.69341780 0
H                1 1.09470930 3  106.75347495 5 -145.95049439 0
H                2 1.09544722 1  109.41024804 3  178.42974086 0
H                2 1.09451971 1  110.99160662 3  -62.05582560 0
H                2 1.09545555 1  111.46006116 3 59.08372914 0
H                4 1.09470954 3  106.75348125 1 34.04992274 0
H                4 1.09302975 3  108.24371394 1  149.30690886 0
H                17 1.09544744 4  109.41022207 3  178.43012854 0
H                17 1.09452089 4  110.99158097 3  -62.05550804 0
H                17 1.09545492 4  111.46014974 3 59.08410264 0

A=1.85909149 s    4.5    0.1

C H O N S
6-311g**
****
Mn
SDD
****

Mn
SDD

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