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xujiajia

银虫 (小有名气)

应助: 0 (幼儿园)
金币: 299.9
散金: 50
红花: 3
帖子: 151
在线: 31.9小时
虫号: 1135045
注册: 2010-10-30
性别: MM
专业: 能源化工

[求助] oniom方法的输入文件

请大家帮我一下，我在gaussview中直接生成的gif文件，得到下面的输入文件，如果采用amber方法的话在gauss09说明书的例子和下面的不一样，我计算了一下出错了！！是不是我用gaussview设置的时候弄错了？？？？

%mem=2000mb
%nproc=2
%chk=LiCl-13LiCl5W-b3-avdz-optz-oniom
#p oniom(hf/6-311g:amber) geom=connectivity  opt=QuadMacro  freq    Maxdisk=40GB

13LiCl5W

0 1 0 1 0 1
Li-LI          0 5.16660000 4.58160000 4.53250000 H
Cl-IM--1.000000  0 5.62020000 5.50600000 6.73430000 H
O-             0 3.27250000 4.18110000 4.32920000 H
H-             0 2.81160000 4.59700000 5.09930000 H
H-             0 2.95480000 3.27290000 4.28240000 H
O-             0 5.88860000 5.75590000 3.16970000 H
H-             0 6.32850000 6.52370000 3.61070000 H
H-             0 5.34820000 6.11540000 2.45840000 H
O-             0 7.06440000 7.52660000 4.83690000 H
H-             0 6.82840000 8.44870000 4.98990000 H
H-             0 6.68960000 7.03000000 5.60020000 H
O-             0 2.50830000 5.56580000 6.52070000 H
H-             0 3.45450000 5.65990000 6.77800000 H
H-             0 2.05690000 5.24830000 7.31110000 H
O-             0 6.31650000 3.02530000 5.04920000 H
H-             0 6.45630000 3.48190000 5.90280000 H
H-             0 7.19480000 2.88880000 4.67480000 H
Li-LI          0 4.66300000 -0.84770000 5.77020000 M
Cl-IM--1.000000  0 5.13930000 -1.12960000 8.13710000 M
O-             0 5.02300000 0.98050000 5.20700000 M
H-             0 5.50730000 1.41530000 5.95170000 M
H-             0 4.35050000 2.13640000 4.56570000 M
O-             0 5.60290000 -2.20120000 4.74920000 M
H-             0 6.10470000 -2.78050000 5.37360000 M
H-             0 6.20360000 -1.98090000 4.02960000 M
O-             0 6.63890000 -3.54990000 6.84800000 M
H-             0 7.56360000 -3.62570000 7.11010000 M
H-             0 6.25000000 -2.87540000 7.45080000 M
O-             0 6.38150000 1.64750000 7.44600000 M
H-             0 6.08940000 0.80370000 7.86170000 M
H-             0 6.18390000 2.33500000 8.09240000 M
O-             0 2.74810000 -1.24570000 6.20150000 M
H-             0 3.03680000 -1.35640000 7.12940000 M
H-             0 2.32780000 -2.07770000 5.95370000 M
Li-LI          0 10.00620000 0.03850000 0.02960000 M
Cl-IM--1.000000  0 9.67290000 1.43390000 1.99180000 M
O-             0 10.80900000 -1.66490000 0.52270000 M
H-             0 10.76820000 -1.72130000 1.50940000 M
H-             0 11.71480000 -1.88150000 0.27680000 M
O-             0 8.34260000 -0.11380000 -0.95370000 M
H-             0 7.64830000 0.41550000 -0.48980000 M
H-             0 7.94640000 -0.96440000 -1.16990000 M
O-             0 6.88730000 1.56710000 0.58060000 M
H-             0 6.14330000 1.35570000 1.15610000 M
H-             0 7.66290000 1.66360000 1.17960000 M
O-             0 10.36530000 -1.36970000 3.17220000 M
H-             0 10.10690000 -0.43250000 3.01360000 M
H-             0 11.00370000 -1.34220000 3.89410000 M
O-             0 11.29030000 1.42780000 -0.62770000 M
H-             0 11.08000000 1.92880000 0.18560000 M
H-             0 11.07950000 2.01550000 -1.36290000 M
Li-LI          0 -0.11450000 5.06170000 4.73660000 M
Cl-IM--1.000000  0 -0.44780000 6.45710000 6.69880000 M
O-             0 0.68830000 3.35830000 5.22970000 M
H-             0 0.64750000 3.30190000 6.21640000 M
H-             0 1.59410000 3.14170000 4.98380000 M
O-             0 -1.77810000 4.90940000 3.75330000 M
H-             0 -2.47240000 5.43870000 4.21720000 M
H-             0 -2.17430000 4.05880000 3.53710000 M
O-             0 -3.23340000 6.59030000 5.28760000 M
H-             0 -3.97740000 6.37890000 5.86310000 M
H-             0 -2.45780000 6.68680000 5.88660000 M
O-             0 0.24460000 3.65350000 7.87920000 M
H-             0 -0.01380000 4.59070000 7.72060000 M
H-             0 0.88300000 3.68100000 8.60110000 M
O-             0 1.16960000 6.45100000 4.07930000 M
H-             0 0.95930000 6.95200000 4.89260000 M
H-             0 0.95880000 7.03870000 3.34410000 M
Li-LI          0 10.19190000 -0.03250000 10.27120000 M
Cl-IM--1.000000  0 10.73160000 -1.26590000 8.24740000 M
O-             0 11.25490000 1.59370000 10.39230000 M
H-             0 11.69290000 1.71090000 9.51320000 M
H-             0 11.94750000 1.69110000 11.05450000 M
O-             0 8.27700000 0.25180000 10.37170000 M
H-             0 7.85060000 -0.16740000 9.58440000 M
H-             0 7.88910000 1.12820000 10.46500000 M
O-             0 7.60880000 -1.16140000 8.16850000 M
H-             0 7.24620000 -0.83390000 7.33750000 M
H-             0 8.56660000 -1.31120000 7.99570000 M
O-             0 12.10550000 1.50350000 7.82870000 M
H-             0 11.73500000 0.59440000 7.74890000 M
H-             0 13.00660000 1.44490000 7.49100000 M
O-             0 10.90260000 -1.59460000 11.30360000 M
H-             0 11.06880000 -2.02090000 10.43910000 M
H-             0 10.32490000 -2.19570000 11.78870000 M
Li-LI          0 0.01440000 0.06400000 9.88230000 M
Cl-IM--1.000000  0 0.14280000 -1.45500000 11.77550000 M
O-             0 1.79080000 0.65890000 9.35330000 M
H-             0 2.43620000 0.08970000 9.84110000 M
H-             0 2.07560000 1.56880000 9.49010000 M
O-             0 -1.01480000 -0.75360000 8.45750000 M
H-             0 -1.31990000 -1.64550000 8.75580000 M
H-             0 -0.66750000 -0.86180000 7.56600000 M
O-             0 -1.71020000 -2.99940000 9.78810000 M
H-             0 -1.43240000 -3.90590000 9.61360000 M
H-             0 -1.16060000 -2.69840000 10.54770000 M
O-             0 3.10010000 -1.19880000 10.81570000 M
H-             0 2.25090000 -1.43640000 11.25450000 M
H-             0 3.73300000 -1.07060000 11.53160000 M
O-             0 -0.98580000 1.32270000 11.07660000 M
H-             0 -0.90000000 0.64260000 11.77430000 M
H-             0 -1.93180000 1.48270000 10.97740000 M
Li-LI          0 0.05550000 9.98740000 9.96670000 M
Cl-IM--1.000000  0 -1.11000000 7.85620000 10.05690000 M
O-             0 0.20000000 10.61750000 8.13060000 M
H-             0 -0.38900000 10.03860000 7.58610000 M
H-             0 1.04850000 10.64410000 7.67550000 M
O-             0 -0.78410000 11.24290000 11.18170000 M
H-             0 -1.53620000 10.79120000 11.63760000 M
H-             0 -1.10880000 12.10230000 10.89330000 M
O-             0 -2.59180000 9.53530000 12.23720000 M
H-             0 -3.55090000 9.54800000 12.14070000 M
H-             0 -2.27470000 8.84220000 11.61380000 M
O-             0 -1.59260000 8.85380000 7.14060000 M
H-             0 -1.58430000 8.37780000 8.00300000 M
H-             0 -1.46600000 8.17330000 6.46960000 M
O-             0 1.66890000 9.03110000 10.66940000 M
H-             0 1.11580000 8.22470000 10.68740000 M
H-             0 1.98700000 9.15450000 11.57160000 M
Li-LI          0 0.12190000 0.37310000 0.12120000 M
Cl-IM--1.000000  0 0.16230000 0.92730000 2.48750000 M
O-             0 0.52990000 -1.51040000 -0.15320000 M
H-             0 0.50190000 -1.93830000 0.73810000 M
H-             0 1.35670000 -1.78950000 -0.56120000 M
O-             0 -1.55680000 0.95150000 -0.65650000 M
H-             0 -2.10140000 1.38440000 0.04590000 M
H-             0 -2.14070000 0.35040000 -1.13080000 M
O-             0 -2.55490000 2.15300000 1.54750000 M
H-             0 -3.31290000 1.88650000 2.08020000 M
H-             0 -1.76300000 1.85130000 2.04900000 M
O-             0 0.23050000 -2.19140000 2.44490000 M
H-             0 0.18740000 -1.23560000 2.67930000 M
H-             0 0.87630000 -2.57570000 3.04890000 M
O-             0 1.67070000 1.62270000 -0.10460000 M
H-             0 1.59960000 1.79720000 0.85520000 M
H-             0 1.58030000 2.48000000 -0.53730000 M
Li-LI          0 10.27560000 4.93060000 4.66690000 M
Cl-IM--1.000000  0 9.97260000 5.35420000 7.04120000 M
O-             0 12.12030000 5.25690000 4.13780000 M
H-             0 12.63930000 5.36260000 4.97320000 M
H-             0 12.35580000 6.00380000 3.57690000 M
O-             0 9.61720000 3.16050000 4.23000000 M
H-             0 9.25990000 2.74150000 5.05110000 M
H-             0 10.16480000 2.49860000 3.79500000 M
O-             0 8.65260000 2.54460000 6.67690000 M
H-             0 8.97280000 1.87570000 7.29290000 M
H-             0 9.00590000 3.40040000 7.01220000 M
O-             0 13.06970000 5.36000000 6.66600000 M
H-             0 12.14380000 5.37120000 7.00180000 M
H-             0 13.51590000 6.08620000 7.11650000 M
O-             0 9.01070000 6.44600000 4.32810000 M
H-             0 8.93760000 6.53060000 5.29980000 M
H-             0 8.11260000 6.30350000 4.00630000 M
Li-LI          0 4.76980000 10.24020000 5.16740000 M
Cl-IM--1.000000  0 4.00090000 11.59410000 7.03400000 M
O-             0 3.80750000 8.54950000 5.09890000 M
H-             0 3.05250000 8.62840000 5.73300000 M
H-             0 4.24490000 7.71570000 5.30170000 M
O-             0 4.68760000 11.27660000 3.53130000 M
H-             0 4.35730000 12.18370000 3.74460000 M
H-             0 4.20210000 10.97870000 2.75500000 M
O-             0 3.91080000 13.61060000 4.64770000 M
H-             0 3.06750000 14.06720000 4.54900000 M
H-             0 3.86270000 13.15690000 5.52030000 M
O-             0 1.88770000 9.30690000 6.84380000 M
H-             0 2.41380000 10.11210000 7.05660000 M
H-             0 1.65540000 8.91870000 7.69510000 M
O-             0 6.55490000 10.16910000 6.07270000 M
H-             0 6.16280000 10.73150000 6.77020000 M
H-             0 7.31940000 10.65410000 5.74000000 M
Li-LI          0 0.17120000 9.88540000 0.11220000 M
Cl-IM--1.000000  0 0.98200000 9.97820000 2.40190000 M
O-             0 1.41560000 8.90770000 -1.02120000 M
H-             0 2.06540000 8.47120000 -0.41640000 M
H-             0 1.93470000 9.35560000 -1.69780000 M
O-             0 -1.64230000 9.20100000 0.08880000 M
H-             0 -1.92680000 9.01980000 1.01810000 M
H-             0 -1.89850000 8.43490000 -0.43540000 M
O-             0 -1.97340000 9.02770000 2.76420000 M
H-             0 -2.06900000 8.23390000 3.30290000 M
H-             0 -1.03800000 9.31250000 2.88070000 M
O-             0 2.83390000 7.87320000 1.03360000 M
H-             0 2.35530000 8.47260000 1.65160000 M
H-             0 3.76900000 7.98330000 1.24050000 M
O-             0 0.35770000 11.87880000 0.06180000 M
H-             0 0.65820000 11.81970000 0.99080000 M
H-             0 -0.40690000 12.46680000 0.06760000 M
Li-LI          0 9.93320000 9.96740000 9.21750000 M
Cl-IM--1.000000  0 9.78930000 7.67510000 8.42170000 M
O-             0 8.29410000 10.48470000 10.13110000 M
H-             0 7.76980000 9.65610000 10.26150000 M
H-             0 7.68950000 11.12960000 9.74830000 M
O-             0 11.54430000 10.19280000 10.27170000 M
H-             0 12.03510000 9.33480000 10.29160000 M
H-             0 11.52800000 10.52540000 11.17530000 M
O-             0 12.54760000 7.71370000 9.89100000 M
H-             0 12.65850000 7.00940000 10.53990000 M
H-             0 11.73390000 7.48080000 9.38780000 M
O-             0 7.33350000 7.96600000 10.32360000 M
H-             0 8.04750000 7.65890000 9.71850000 M
H-             0 6.51690000 7.59990000 9.96510000 M
O-             0 10.05390000 10.52950000 7.29900000 M
H-             0 10.00750000 9.57870000 7.07410000 M
H-             0 10.87440000 10.85420000 6.90930000 M
Li-LI          0 9.57110000 9.86530000 -0.08930000 M
Cl-IM--1.000000  0 8.16470000 9.95970000 1.89100000 M
O-             0 11.42610000 9.53110000 0.39720000 M
H-             0 11.42640000 9.28090000 1.35420000 M
H-             0 12.10080000 10.21090000 0.29530000 M
O-             0 8.83280000 8.59600000 -1.35480000 M
H-             0 8.00200000 8.21570000 -0.97720000 M
H-             0 9.34350000 7.85810000 -1.70380000 M
O-             0 6.59490000 7.99590000 0.03410000 M
H-             0 6.35950000 7.16030000 0.45330000 M
H-             0 6.91400000 8.57470000 0.76410000 M
O-             0 10.87110000 8.82030000 2.94480000 M
H-             0 9.94590000 9.13430000 2.81960000 M
H-             0 11.17160000 9.22580000 3.76620000 M
O-             0 9.10440000 11.78790000 -0.40080000 M
H-             0 8.54810000 11.72630000 0.40130000 M
H-             0 8.51450000 12.06470000 -1.11190000 M

1 2 1.0 3 1.0 6 1.0 15 1.0
2
3 4 1.0 5 1.0
4 12 1.0
5
6 7 1.0 8 1.0
7 9 1.0
8
9 10 1.0 11 1.0
10
11
12 13 1.0 14 1.0
13
14
15 16 1.0 17 1.0
16
17
18 19 1.0 20 1.0 23 1.0 32 1.0
19
20 21 1.0 22 1.0
21 29 1.0
22
23 24 1.0 25 1.0
24 26 1.0
25
26 27 1.0 28 1.0
27
28
29 30 1.0 31 1.0
30
31
32 33 1.0 34 1.0
33
34
35 36 1.0 37 1.0 40 1.0 49 1.0
36
37 38 1.0 39 1.0
38 46 1.0
39
40 41 1.0 42 1.0
41 43 1.0
42
43 44 1.0 45 1.0
44
45
46 47 1.0 48 1.0
47
48
49 50 1.0 51 1.0
50
51
52 53 1.0 54 1.0 57 1.0 66 1.0
53
54 55 1.0 56 1.0
55 63 1.0
56
57 58 1.0 59 1.0
58 60 1.0
59
60 61 1.0 62 1.0
61
62
63 64 1.0 65 1.0
64
65
66 67 1.0 68 1.0
67
68
69 70 1.0 71 1.0 74 1.0 83 1.0
70
71 72 1.0 73 1.0
72 80 1.0
73
74 75 1.0 76 1.0
75 77 1.0
76
77 78 1.0 79 1.0
78
79
80 81 1.0 82 1.0
81
82
83 84 1.0 85 1.0
84
85
86 87 1.0 88 1.0 91 1.0 100 1.0
87
88 89 1.0 90 1.0
89 97 1.0
90
91 92 1.0 93 1.0
92 94 1.0
93
94 95 1.0 96 1.0
95
96
97 98 1.0 99 1.0
98
99
100 101 1.0 102 1.0
101
102
103 104 1.0 105 1.0 108 1.0 117 1.0
104
105 106 1.0 107 1.0
106 114 1.0
107
108 109 1.0 110 1.0
109 111 1.0
110
111 112 1.0 113 1.0
112
113
114 115 1.0 116 1.0
115
116
117 118 1.0 119 1.0
118
119
120 121 1.0 122 1.0 125 1.0 134 1.0
121
122 123 1.0 124 1.0
123 131 1.0
124
125 126 1.0 127 1.0
126 128 1.0
127
128 129 1.0 130 1.0
129
130
131 132 1.0 133 1.0
132
133
134 135 1.0 136 1.0
135
136
137 138 1.0 139 1.0 142 1.0 151 1.0
138
139 140 1.0 141 1.0
140 148 1.0
141
142 143 1.0 144 1.0
143 145 1.0
144
145 146 1.0 147 1.0
146
147
148 149 1.0 150 1.0
149
150
151 152 1.0 153 1.0
152
153
154 155 1.0 156 1.0 159 1.0 168 1.0
155
156 157 1.0 158 1.0
157 165 1.0
158
159 160 1.0 161 1.0
160 162 1.0
161
162 163 1.0 164 1.0
163
164
165 166 1.0 167 1.0
166
167
168 169 1.0 170 1.0
169
170
171 172 1.0 173 1.0 176 1.0 185 1.0
172
173 174 1.0 175 1.0
174 182 1.0
175
176 177 1.0 178 1.0
177 179 1.0
178
179 180 1.0 181 1.0
180
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182 183 1.0 184 1.0
183
184
185 186 1.0 187 1.0
186
187
188 189 1.0 190 1.0 193 1.0 202 1.0
189
190 191 1.0 192 1.0
191 199 1.0
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193 194 1.0 195 1.0
194 196 1.0
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196 197 1.0 198 1.0
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199 200 1.0 201 1.0
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201
202 203 1.0 204 1.0
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205 206 1.0 207 1.0 210 1.0 219 1.0
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207 208 1.0 209 1.0
208 216 1.0
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211 213 1.0
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213 214 1.0 215 1.0
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