Ni配合物计算输入文件求助
小弟最近再做西弗碱镍配合物的计算,其中CHON用6-31+G*基组,Ni,Br 用Lanl2dz基组。输入文件如下,但是一计算就出现错误,错误信息如下:
还请高手帮帮忙,之前没有算过配合物。谢谢!
输入文件:
%mem=200mw
%chk=01
#p b3lyp/gen opt freq SCRF=(PCM,read,Solvent=N,N-Dimethylformamide) pseudo=read
01
2 1
Br 6.95378600 2.67890600 9.49733700
Br 12.34813600 1.27572700 10.26203200
Br -0.36164100 2.51948400 15.94623400
Ni 6.60308100 3.58748400 14.19946700
O 7.09595100 3.20604000 12.45707500
O 4.93982800 3.93836700 13.51054500
N 6.04854200 3.79542200 15.96075200
N 8.31878000 3.38137600 14.89892900
C 8.39195500 3.74824400 16.26762400
C 3.82361700 3.71866900 14.14676300
C 8.27734800 2.83776500 12.03167000
C 1.39600200 3.51446300 13.91427200
H 0.62610200 3.58206200 13.39857500
C 2.62063700 3.84893900 13.39439900
H 2.66807700 4.17074000 12.52350100
C 9.63882900 2.08713000 10.14290200
H 9.71620300 1.87517800 9.23998500
C 9.38185000 3.03000000 14.23785100
H 10.18146600 2.97437200 14.70919700
C 4.67759700 2.98423000 17.84415000
H 5.53510500 2.84551100 18.25324700
H 4.17406000 2.16740400 17.87338500
H 4.20378600 3.67008200 18.31887700
C 2.43676200 2.99690500 16.03175200
H 2.35396900 2.72087400 16.91677000
C 4.86885400 3.40813400 16.40644300
C 7.14672000 4.05807400 16.82528500
C 1.33635900 3.06450400 15.25214100
C 3.73008500 3.34335200 15.52023200
C 8.43554900 2.52300500 10.64865500
C 7.07013100 4.69745100 18.06391300
H 6.25352400 5.00516900 18.38649700
C 9.41748100 2.72439500 12.84429500
C 10.73740600 1.96601500 10.98018900
C 10.65990200 2.28218300 12.31268800
H 11.40852300 2.20895000 12.85960900
C 9.54430100 3.90104600 17.03808700
H 10.37140000 3.64825300 16.69601300
C 8.22588100 4.86645000 18.80215700
H 8.18573600 5.27627100 19.63745500
C 9.45095200 4.42775800 18.30694500
H 10.21235100 4.49113200 18.83596600
1 30 1.0
2 34 1.0
3 28 1.0
4
5 11 1.5
6 10 1.5
7 26 2.0 27 1.0
8 9 1.0 18 2.0
9 27 1.5 37 1.5
10 14 1.5 29 1.5
11 30 1.5 33 1.5
12 13 1.0 14 2.0 28 1.5
13
14 15 1.0
15
16 17 1.0 30 2.0 34 1.5
17
18 19 1.0 33 1.5
19
20 21 1.0 22 1.0 23 1.0 26 1.0
21
22
23
24 25 1.0 28 2.0 29 1.5
25
26 29 1.5
27 31 1.5
28
29
30
31 32 1.0 39 2.0
32
33 35 1.5
34 35 2.0
35 36 1.0
36
37 38 1.0 41 2.0
38
39 40 1.0 41 1.5
40
41 42 1.0
42
-C -H -O -N 0
6-31+G*
****
-Ni -Br 0
Lanl2dz
****
-Ni -Br 0
Lanl2dz
错误信息:
(Enter C:\G09W\l301.exe)
General basis read from cards: (5D, 7F)
WANTED AN INTEGER AS INPUT.
FOUND A FLOATING POINT NUMBER AS INPUT.
1 30 1.0
?
Error termination via Lnk1e in C:\G09W\l301.exe at Mon Jul 17 16:29:16 2017.
Job cpu time: 0 days 0 hours 0 minutes 0.0 seconds.
File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1
得删掉 分子坐标和自定义基组之间的connectivity的信息 这部分是没用的。这个是楼主得到的错误信息直接原因
而且还得把溶剂部分改改 高斯应该是没有DMF作为默认溶剂的,需要自定义溶剂 写法大概如下
%mem=200mw
%chk=01
#p b3lyp/gen opt freq SCRF=(PCM,read,solvent=generic) pseudo=read
01
2 1
Br 6.95378600 2.67890600 9.49733700
Br 12.34813600 1.27572700 10.26203200
Br -0.36164100 2.51948400 15.94623400
Ni 6.60308100 3.58748400 14.19946700
O 7.09595100 3.20604000 12.45707500
O 4.93982800 3.93836700 13.51054500
N 6.04854200 3.79542200 15.96075200
N 8.31878000 3.38137600 14.89892900
C 8.39195500 3.74824400 16.26762400
C 3.82361700 3.71866900 14.14676300
C 8.27734800 2.83776500 12.03167000
C 1.39600200 3.51446300 13.91427200
H 0.62610200 3.58206200 13.39857500
C 2.62063700 3.84893900 13.39439900
H 2.66807700 4.17074000 12.52350100
C 9.63882900 2.08713000 10.14290200
H 9.71620300 1.87517800 9.23998500
C 9.38185000 3.03000000 14.23785100
H 10.18146600 2.97437200 14.70919700
C 4.67759700 2.98423000 17.84415000
H 5.53510500 2.84551100 18.25324700
H 4.17406000 2.16740400 17.87338500
H 4.20378600 3.67008200 18.31887700
C 2.43676200 2.99690500 16.03175200
H 2.35396900 2.72087400 16.91677000
C 4.86885400 3.40813400 16.40644300
C 7.14672000 4.05807400 16.82528500
C 1.33635900 3.06450400 15.25214100
C 3.73008500 3.34335200 15.52023200
C 8.43554900 2.52300500 10.64865500
C 7.07013100 4.69745100 18.06391300
H 6.25352400 5.00516900 18.38649700
C 9.41748100 2.72439500 12.84429500
C 10.73740600 1.96601500 10.98018900
C 10.65990200 2.28218300 12.31268800
H 11.40852300 2.20895000 12.85960900
C 9.54430100 3.90104600 17.03808700
H 10.37140000 3.64825300 16.69601300
C 8.22588100 4.86645000 18.80215700
H 8.18573600 5.27627100 19.63745500
C 9.45095200 4.42775800 18.30694500
H 10.21235100 4.49113200 18.83596600
C H O N 0
6-31+G*
****
Ni Br 0
Lanl2dz
****
Ni Br 0
Lanl2dz
stoichiometry=C3H7N1O1 最简化学式,分子式里不能省略1
solventname=DMF 就是给个名字 随便写
eps= 等于号后面写上DMF的 介电常数
epsinf=yyyy 等于号后面写 DMF的 动态介电常数,数值上近似于 折射率的平方 基态计算可以忽略这项 如果计算激发态得有这个值,
你好,这是高斯软件吗