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yjr

铁杆木虫 (正式写手)

应助: 2 (幼儿园)
贵宾: 0.033
金币: 7818.7
散金: 47
红花: 2
帖子: 401
在线: 1181.8小时
虫号: 770005
注册: 2009-05-14
专业: 凝聚态物性 II ：电子结构

[求助] NBO计算错误-Subroutine NAOANL .。。。

我的输入文件为：

%nprocshared=8
%rwf=C35+cooh211+Cu.rwf
%NoSave
%mem=3000MB
%chk=C35+cooh211+Cu.chk
#p b3lyp/genecp pop=nbo iop(5/13=1,1/11=1) scf=maxcyc=80
scfconv=5 symm=loose

C35+cooh221+Cu

2 2
C                -3.23657500 -1.55075000 -1.27896200
C                -3.23665400 -1.55042100 1.27914200
C                -3.88608800 0.56811800 -0.00019700
C                -3.21625800 -0.01720400 -1.25181300
C                -1.69318000 0.47311900 -1.28021100
C                -3.21632500 -0.01687300 1.25160000
C                -1.69330400 0.47347200 1.28001400
C                -3.83252100 2.10113500 -0.00041100
C                -1.64209700 2.01286000 1.24968600
C                -1.64199700 2.01251000 -1.25028600
C                -0.16607400 2.47594900 -1.29906100
C                -2.36024800 2.55146700 -0.00040800
C                -0.16623300 2.47631300 1.29844100
C                -2.57347000 -2.08617900 0.00018100
C                -1.04469100 -1.63739800 0.00016800
C                -2.54787100 -2.09778900 -2.53562900
C                -0.36141900 -2.17047700 -1.28184200
C                -1.00053900 -0.10322200 -2.53349000
C                -1.07738600 -1.63695800 -2.53529900
C                1.13188500 -1.73067300 -1.26470400
C                0.47618400 0.38293500 -2.54256300
C                -2.54797700 -2.09713000 2.53598600
C                -0.36144000 -2.17013300 1.28236000
C                -1.00069100 -0.10254400 2.53346100
C                1.13185100 -1.73035800 1.26518400
C                -1.07751100 -1.63629800 2.53564000
C                0.47597100 0.38362200 2.54252800
C                -1.03064200 -0.09052800 -0.00001700
C                1.17160400 -0.19047800 1.28863600
C                1.17168200 -0.19085100 -1.28857600
C                0.56203400 1.97806400 -0.00022100
C                0.56709800 0.40930900 0.00000500
C                0.52733500 1.91670100 -2.55224000
C                0.52716000 1.91737500 2.55176000
C                1.77777800 -2.36691200 0.00031600
H                -4.35025200 2.50067300 -0.87997200
H                -2.60368500 -3.19211500 -2.55672300
H                -3.05404600 -1.73696200 -3.43809800
H                -3.05421600 -1.73609000 3.43833300
H                0.02456600 2.29812600 -3.44783100
H                1.56592300 2.26651500 -2.62372700
H                1.56576000 2.26720700 2.62308900
H                1.49069700 -3.42229500 0.00048100
H                -3.68936600 0.38489800 2.15675600
H                -2.13765900 2.40281300 2.14869300
H                -4.35033100 2.50093800 0.87898300
H                1.62004200 -2.11923100 -2.16646300
H                -1.49528700 0.29001400 3.43139100
H                0.96886800 -0.01045700 -3.43985900
H                -0.57884300 -2.02512700 -3.43267700
H                -2.60378900 -3.19145100 2.55734500
H                0.02446700 2.29909800 3.44726800
H                -3.68921700 0.38434400 -2.15711200
H                -2.13743200 2.40222200 -2.14946700
H                -0.14783400 3.56910300 -1.31495000
H                -0.14796200 3.56946200 1.31406900
H                -2.31529200 3.64780700 -0.00055200
H                -0.40440500 -3.26734600 -1.28213700
H                -0.40444300 -3.26700200 1.28291900
H                1.62001700 -2.11862400 2.16705800
H                0.96866000 -0.00955700 3.43990700
H                -1.49505700 0.28915100 -3.43154000
H                -2.58930100 -3.18335700 0.00030900
H                -0.57901600 -2.02421800 3.43315200
C                3.29454600 -2.42695400 0.00005800
H                2.22952600 0.13114400 1.35384900
H                2.22954300 0.13087100 -1.35321000
C                1.94394400 2.66273900 -0.00054000
H                -4.28560200 -1.88213100 -1.28479000
H                -4.28566900 -1.88182000 1.28502000
H                -4.94096200 0.25435400 -0.00020400
O                1.83544300 3.97887200 0.00008800
O                3.08410800 2.16975000 -0.00180600
O                3.74545400 -3.66453100 0.00055500
O                4.10883300 -1.48414400 -0.00091400
Cu                3.81074800 0.39975800 0.00087600
H                4.72268700 -3.68095700 0.00027700
H                2.71922100 4.39410800 -0.00054300

C H O
6-31+g**
**********
Cu 0
lanl2dz
******

Cu 0
lanl2dz

最后报错为
Subroutine NAOANL could not find a p-type valence orbital on atom  C 31.
IVAL :  1  1  0  0    M :  1    LA :  2
Error
Error termination via Lnk1e in /home/yangjr/g09/l607.exe at Tue May  1 05:42:38 2012.
Job cpu time:  1 days  7 hours 24 minutes 42.6 seconds.
File lengths (MBytes):  RWF= 808 Int=    0 D2E=    0 Chk=    21 Scr=    1
请问大家是什么原因
我用的是g09的NBO计算的

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