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Wangjie3136

银虫 (小有名气)

应助: 0 (幼儿园)
金币: 498.8
帖子: 79
在线: 65.8小时
虫号: 741300
注册: 2009-04-06
专业: 化学反应工程

[求助] 高斯计算IRC时，来时出现内坐标错误！！！搞得头大了，求解。。。

%chk=C:\G09W\suiyilianxi\a.chk
----------------------------------------------------------------------
# irc=rcfc rhf/6-31g(d) scrf=check guess=tcheck geom=(connectivity,all
check) genchk
----------------------------------------------------------------------
1/10=5,14=-1,18=10,29=7,38=1,40=1,44=3,57=2/1,23;
2/12=2,29=1,40=1/2;
3/5=1,6=6,7=1,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3;
4/5=101/1;
5/5=2/2;
8/6=4,10=90,11=11/1;
11/6=1,8=1,9=11,15=111,16=1/1,2,10;
10/6=1/2;
6/7=2,8=2,9=2,10=2,28=1/1;
7/10=1,25=1/1,2,3,16;
1/14=-1,18=10,44=3/23(3);
2/29=1/2;
7/9=1,25=1,44=-1/16;
99/5=20/99;
2/29=1/2;
3/5=1,6=6,7=1,11=1,14=-2,16=1,25=1,30=1,70=5,71=2,116=1/1,2,3;
4/5=5,16=3/1;
5/5=2,38=5/2;
8/6=4,10=90,11=11/1;
11/6=1,8=1,9=11,15=111,16=1/1,2,10;
10/6=1/2;
7/10=1,25=1/1,2,3,16;
1/14=-1,18=10,44=3/23(-8);
2/29=1/2;
6/7=2,8=2,9=2,10=2,19=2,28=1/1;
7/9=1,25=1,44=-1/16;
99/5=20,9=1/99;
-------------------
Title Card Required
-------------------
Redundant internal coordinates taken from checkpoint file:
C:\G09W\suiyilianxi\a.chk
Charge =  0 Multiplicity = 1
C,0,0.1533843494,0.1359834567,0.
H,0,1.0225136682,-0.5308142229,0.
H,0,-0.7045583508,1.001689384,0.
O,0,0.4066450632,1.3794678523,0.
  WANTED AN INTEGER AS INPUT.
  FOUND A STRING AS INPUT.
Title Card Required



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Error termination via Lnk1e in C:\G09W\l101.exe at Wed May 14 14:31:54 2014.
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

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