24小时热门版块排行榜

>论坛更新日志 (3129)
>虫友互识 (218)
>导师招生 (205)
>文献求助 (174)
>基金申请 (104)
>考博 (90)
>论文投稿 (61)
>博后之家 (52)
>找工作 (49)
>硕博家园 (47)
>招聘信息布告栏 (46)
>考研 (46)
>休闲灌水 (38)
>公派出国 (32)
>论文道贺祈福 (21)
>教师之家 (15)

返回列表

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



?
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

回复此楼