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愤怒的小强

新虫 (小有名气)

应助: 3 (幼儿园)
金币: -4.8
散金: 2
帖子: 141
在线: 45.3小时
虫号: 1740812
注册: 2012-04-06
专业: 环境工程

[求助] 纳米石墨烯输入文件已有1人参与

谁有纳米石墨烯的高斯输入文件啊？小弟在做这方面的一点基础计算，还请大神指点!我的邮箱yzizeng@163.com

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1楼 2016-03-29 10:24:59

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

小范范1989

木虫 (著名写手)

应助: 123 (高中生)
金币: 3821.3
散金: 968
红花: 243
帖子: 1979
在线: 452.8小时
虫号: 2013403
注册: 2012-09-19
性别: GG
专业: 原子和分子物理

【答案】应助回帖

感谢参与，应助指数 +1

%chk=spiro-3.chk
%mem=2000MB
%nprocs=8
#p B3lyp/6-31g(d) opt freq

test

0 1
C          0.0000       0.0000       0.0000
C          1.2211       2.1150       0.0000
C          0.0000       1.4100       0.0000
C          1.2211       3.5250       0.0000
C          0.0000       4.2300       0.0000
C          1.2211       6.3450       0.0000
C          0.0000       5.6400       0.0000
C          1.2211       7.7550       0.0000
C          0.0000       8.4600       0.0000
C          1.2211       10.5750    0.0000
C          0.0000       9.8700       0.0000
C          1.2211       11.9850    0.0000
C          0.0000       12.6900    0.0000
C          1.2211       14.8050    0.0000
C          0.0000       14.1000    0.0000
C          1.2211       16.2150    0.0000
C          0.0000       16.9200    0.0000
C          1.2211       19.0350    0.0000
C          0.0000       18.3300    0.0000
C          1.2211       20.4450    0.0000
C          0.0000       21.1500    0.0000
C          1.2211       23.2650    0.0000
C          0.0000       22.5600    0.0000
C          1.2211       24.6750    0.0000
C          2.4422       0.0000       0.0000
C          3.6633       2.1150       0.0000
C          2.4422       1.4100       0.0000
C          3.6633       3.5250       0.0000
C          2.4422       4.2300       0.0000
C          3.6633       6.3450       0.0000
C          2.4422       5.6400       0.0000
C          3.6633       7.7550       0.0000
C          2.4422       8.4600       0.0000
C          3.6633       10.5750    0.0000
C          2.4422       9.8700       0.0000
C          3.6633       11.9850    0.0000
C          2.4422       12.6900    0.0000
C          3.6633       14.8050    0.0000
C          2.4422       14.1000    0.0000
C          3.6633       16.2150    0.0000
C          2.4422       16.9200    0.0000
C          3.6633       19.0350    0.0000
C          2.4422       18.3300    0.0000
C          3.6633       20.4450    0.0000
C          2.4422       21.1500    0.0000
C          3.6633       23.2650    0.0000
C          2.4422       22.5600    0.0000
C          3.6633       24.6750    0.0000
C          4.8844       0.0000       0.0000
C          6.1055       2.1150       0.0000
C          4.8844       1.4100       0.0000
C          6.1055       3.5250       0.0000
C          4.8844       4.2300       0.0000
C          6.1055       6.3450       0.0000
C          4.8844       5.6400       0.0000
C          6.1055       7.7550       0.0000
C          4.8844       8.4600       0.0000
C          6.1055       10.5750    0.0000
C          4.8844       9.8700       0.0000
C          6.1055       11.9850    0.0000
C          4.8844       12.6900    0.0000
C          6.1055       14.8050    0.0000
C          4.8844       14.1000    0.0000
C          6.1055       16.2150    0.0000
C          4.8844       16.9200    0.0000
C          6.1055       19.0350    0.0000
C          4.8844       18.3300    0.0000
C          6.1055       20.4450    0.0000
C          4.8844       21.1500    0.0000
C          6.1055       23.2650    0.0000
C          4.8844       22.5600    0.0000
C          6.1055       24.6750    0.0000
C          7.3266       0.0000       0.0000
C          8.5477       2.1150       0.0000
C          7.3266       1.4100       0.0000
C          8.5477       3.5250       0.0000
C          7.3266       4.2300       0.0000
C          8.5477       6.3450       0.0000
C          7.3266       5.6400       0.0000
C          8.5477       7.7550       0.0000
C          7.3266       8.4600       0.0000
C          8.5477       10.5750    0.0000
C          7.3266       9.8700       0.0000
C          8.5477       11.9850    0.0000
C          7.3266       12.6900    0.0000
C          8.5477       14.8050    0.0000
C          7.3266       14.1000    0.0000
C          8.5477       16.2150    0.0000
C          7.3266       16.9200    0.0000
C          8.5477       19.0350    0.0000
C          7.3266       18.3300    0.0000
C          8.5477       20.4450    0.0000
C          7.3266       21.1500    0.0000
C          8.5477       23.2650    0.0000
C          7.3266       22.5600    0.0000
C          8.5477       24.6750    0.0000
C          9.7688       0.0000       0.0000
C          10.9899    2.1150       0.0000
C          9.7688       1.4100       0.0000
C          10.9899    3.5250       0.0000
C          9.7688       4.2300       0.0000
C          10.9899    6.3450       0.0000
C          9.7688       5.6400       0.0000
C          10.9899    7.7550       0.0000
C          9.7688       8.4600       0.0000
C          10.9899    10.5750    0.0000
C          9.7688       9.8700       0.0000
C          10.9899    11.9850    0.0000
C          9.7688       12.6900    0.0000
C          10.9899    14.8050    0.0000
C          9.7688       14.1000    0.0000
C          10.9899    16.2150    0.0000
C          9.7688       16.9200    0.0000
C          10.9899    19.0350    0.0000
C          9.7688       18.3300    0.0000
C          10.9899    20.4450    0.0000
C          9.7688       21.1500    0.0000
C          10.9899    23.2650    0.0000
C          9.7688       22.5600    0.0000
C          10.9899    24.6750    0.0000
C          12.2110    0.0000       0.0000
C          13.4321    2.1150       0.0000
C          12.2110    1.4100       0.0000
C          13.4321    3.5250       0.0000
C          12.2110    4.2300       0.0000
C          13.4321    6.3450       0.0000
C          12.2110    5.6400       0.0000
C          13.4321    7.7550       0.0000
C          12.2110    8.4600       0.0000
C          13.4321    10.5750    0.0000
C          12.2110    9.8700       0.0000
C          13.4321    11.9850    0.0000
C          12.2110    12.6900    0.0000
C          13.4321    14.8050    0.0000
C          12.2110    14.1000    0.0000
C          13.4321    16.2150    0.0000
C          12.2110    16.9200    0.0000
C          13.4321    19.0350    0.0000
C          12.2110    18.3300    0.0000
C          13.4321    20.4450    0.0000
C          12.2110    21.1500    0.0000
C          13.4321    23.2650    0.0000
C          12.2110    22.5600    0.0000
C          13.4321    24.6750    0.0000
C          14.6532    0.0000       0.0000
C          15.8742    2.1150       0.0000
C          14.6532    1.4100       0.0000
C          15.8742    3.5250       0.0000
C          14.6532    4.2300       0.0000
C          15.8742    6.3450       0.0000
C          14.6532    5.6400       0.0000
C          15.8742    7.7550       0.0000
C          14.6532    8.4600       0.0000
C          15.8742    10.5750    0.0000
C          14.6532    9.8700       0.0000
C          15.8742    11.9850    0.0000
C          14.6532    12.6900    0.0000
C          15.8742    14.8050    0.0000
C          14.6532    14.1000    0.0000
C          15.8742    16.2150    0.0000
C          14.6532    16.9200    0.0000
C          15.8742    19.0350    0.0000
C          14.6532    18.3300    0.0000
C          15.8742    20.4450    0.0000
C          14.6532    21.1500    0.0000
C          15.8742    23.2650    0.0000
C          14.6532    22.5600    0.0000
C          15.8742    24.6750    0.0000
C          17.0953    0.0000       0.0000
C          18.3164    2.1150       0.0000
C          17.0953    1.4100       0.0000
C          18.3164    3.5250       0.0000
C          17.0953    4.2300       0.0000
C          18.3164    6.3450       0.0000
C          17.0953    5.6400       0.0000
C          18.3164    7.7550       0.0000
C          17.0953    8.4600       0.0000
C          18.3164    10.5750    0.0000
C          17.0953    9.8700       0.0000
C          18.3164    11.9850    0.0000
C          17.0953    12.6900    0.0000
C          18.3164    14.8050    0.0000
C          17.0953    14.1000    0.0000
C          18.3164    16.2150    0.0000
C          17.0953    16.9200    0.0000
C          18.3164    19.0350    0.0000
C          17.0953    18.3300    0.0000
C          18.3164    20.4450    0.0000
C          17.0953    21.1500    0.0000
C          18.3164    23.2650    0.0000
C          17.0953    22.5600    0.0000
C          18.3164    24.6750    0.0000
C          19.5375    0.0000       0.0000
C          20.7586    2.1150       0.0000
C          19.5375    1.4100       0.0000
C          20.7586    3.5250       0.0000
C          19.5375    4.2300       0.0000
C          20.7586    6.3450       0.0000
C          19.5375    5.6400       0.0000
C          20.7586    7.7550       0.0000
C          19.5375    8.4600       0.0000
C          20.7586    10.5750    0.0000
C          19.5375    9.8700       0.0000
C          20.7586    11.9850    0.0000
C          19.5375    12.6900    0.0000
C          20.7586    14.8050    0.0000
C          19.5375    14.1000    0.0000
C          20.7586    16.2150    0.0000
C          19.5375    16.9200    0.0000
C          20.7586    19.0350    0.0000
C          19.5375    18.3300    0.0000
C          20.7586    20.4450    0.0000
C          19.5375    21.1500    0.0000
C          20.7586    23.2650    0.0000
C          19.5375    22.5600    0.0000
C          20.7586    24.6750    0.0000
C          21.9797    0.0000       0.0000
C          23.2008    2.1150       0.0000
C          21.9797    1.4100       0.0000
C          23.2008    3.5250       0.0000
C          21.9797    4.2300       0.0000
C          23.2008    6.3450       0.0000
C          21.9797    5.6400       0.0000
C          23.2008    7.7550       0.0000
C          21.9797    8.4600       0.0000
C          23.2008    10.5750    0.0000
C          21.9797    9.8700       0.0000
C          23.2008    11.9850    0.0000
C          21.9797    12.6900    0.0000
C          23.2008    14.8050    0.0000
C          21.9797    14.1000    0.0000
C          23.2008    16.2150    0.0000
C          21.9797    16.9200    0.0000
C          23.2008    19.0350    0.0000
C          21.9797    18.3300    0.0000
C          23.2008    20.4450    0.0000
C          21.9797    21.1500    0.0000
C          23.2008    23.2650    0.0000
C          21.9797    22.5600    0.0000
C          23.2008    24.6750    0.0000

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