24小时热门版块排行榜

返回列表

当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖

realmanster

金虫 (正式写手)

应助: 0 (幼儿园)
金币: 354.5
帖子: 314
在线: 52.9小时
虫号: 1104963

[交流] 【求助】gaussian计算错误L301，请高手赐教

输入文件如下
%chk=e:/123/a.chk
%mem=50mw
%nproc=1
#p b3lyp/6-31g** polar=enonly nosymm test

polar

0 1
s
c 1 cs2
n 2 nc3       1 ncs3
c 3 cn4       2 cnc4       1 dih4
c 4 cc5       3 ccn5       2 dih5
c 2 cc6       3 ccn6       4 dih6
c 6 cc7       2 ccc7       3 dih7
c 7 cc8       6 ccc8       2 dih8
c 8 cc9       7 ccc9       6 dih9
c 9 cc10    8 ccc10       7 dih10
n  10 nc11    9 ncc11       8 dih11
c 4 cc12    3 ccn12       2 dih12
c  12 cc13    4 ccc13       3 dih13
o 5 oc14    4 occ14       3 dih14
c  14 co15    5 coc15       4 dih15
h  15 hc16    14 hco16       5 dih16
h  15 hc17    14 hco17       5 dih17
h  15 hc18    14 hco18       5 dih18
h 7 hc19    8 hcc19       9 dih19
h 8 hc20    9 hcc20    10 dih20
h 9 hc21    10 hcc21    11 dih21
h  10 hc22    9 hcc22       8 dih22

cs2       1.760405
nc3       1.298000
ncs3       118.793
cn4       1.386000
cnc4       111.000
dih4       0.000
cc5       1.392001
ccn5       111.000
dih5       0.000
cc6       1.465000
ccn6       120.000
dih6       180.000
cc7       1.403000
ccc7       122.000
dih7       0.000
cc8       1.390001
ccc8       120.000
dih8       180.000
cc9       1.396000
ccc9       120.000
dih9       0.000
cc10       1.396000
ccc10    120.000
dih10       0.000
nc11       1.335000
ncc11    120.000
dih11       0.000
cc12       1.450000
ccn12    109.000
dih12    180.000
cc13       1.204000
ccc13    180.000
dih13       0.000
oc14       1.339000
occ14    109.471
dih14    180.000
co15       1.434000
coc15    120.000
dih15       0.000
hc16       1.089001
hco16    109.471
dih16    180.000
hc17       1.089000
hco17    109.471
dih17    -60.000
hc18       1.089000
hco18    109.471
dih18       60.000
hc19       1.088999
hcc19    120.000
dih19    180.000
hc20       1.089000
hcc20    120.000
dih20    180.000
hc21       1.089000
hcc21    120.000
dih21    180.000
hc22       1.089000
hcc22    120.000
dih22    180.000

错误如下
The combination of multiplicity 1 and 111 electrons is impossible.
Error termination via Lnk1e in d:\G03\l301.exe at Wed Mar 09 16:44:45 2011.
Job cpu time:  0 days  0 hours  0 minutes  3.0 seconds.
File lengths (MBytes):  RWF=    11 Int=    0 D2E=    0 Chk=    1 Scr=    1
我之前就是用的同样的方法和机组进行的结构优化，可是现在继续计算polar和光谱就不行了，加了收敛的scf=qc也是不通。
有点急切，请大家帮忙解决！感激不尽！

吡啶环上N的位置是在噻唑取代基的另一个邻位上

[ Last edited by realmanster on 2011-3-9 at 19:33 ]

回复此楼