谢谢大家！！请各位大神棒棒忙
%chk=D:\jisuan-recent\1\TDNBO1\1a.chk
%nprocshared=4
%mem=1GB
#p td density b3lyp/6-31+g(d) pop=(nbo,savenbo) iop(6/76=8)
Title Card Required
0 1
N -1.18986800 -0.79263000 -0.86415900
C -1.88386600 -1.94103200 -0.71213100
C -1.30113400 -3.15516000 -0.27291300
C 0.04075500 -3.16865000 -0.03191200
C 0.85467800 -1.95130400 -0.25695100
N 0.06040900 -0.77015600 -0.62471800
C 0.90425100 0.46789700 -1.07265100
O 1.36949500 0.25868000 -2.20916100
F -3.96569700 -3.01883000 -0.95315400
C 1.05605700 1.48130800 -0.11388000
C 0.42871000 1.49565300 1.17817000
C 0.65645600 2.53442600 2.06565700
C 1.49747700 3.61153400 1.73062500
C 2.10860700 3.62070400 0.46049600
C 1.90442600 2.59542900 -0.44392300
C -3.36406700 -1.80564200 -1.00178900
F -3.58670300 -1.28204800 -2.21902000
F -3.97064600 -1.01384000 -0.09231300
H -1.91728900 -4.03531400 -0.13252900
H 0.54478900 -4.06416000 0.31820300
H 1.45588100 -1.67883900 0.62315900
H 1.58575800 -2.08888800 -1.07291300
H -0.25259400 0.70134000 1.46736900
H 0.16393800 2.51744300 3.03556800
H 1.66375300 4.42290200 2.43225400
H 2.75621700 4.44931800 0.18170800
H 2.38020700 2.60965800 -1.41899000
上述的是我输入的分子代码。
下面是报错的内容：
NATURAL BOND ORBITAL ANALYSIS:
A bond orbital with an occupancy of -0.00001 electrons was found!
Please check you input data.
Illegal range for read: IUnit= 7 Address= -128 Length= -128 File length= 913408.
Error termination in NtrErr:
NtrErr called from NtrIO.