24小时热门版块排行榜

返回列表

当前主题已经存档。

【有奖交流】积极回复本帖子，参与交流，就有机会分得作者 wfchem 的 10 个金币

wfchem

银虫 (正式写手)

应助: 0 (幼儿园)
金币: 49.9
红花: 1
帖子: 304
在线: 31小时
虫号: 349171
注册: 2007-04-19
性别: GG
专业: 催化化学

[交流] 【求助】Freq=Hindered-Rotor 与自由度问题

【求助】Freq=Hindered-Rotor

请问Freq=Hindered-Rotor这个命令要怎么用啊？
我为了消除频率计算中的warning，把它直接写在命令行中，但是在计算时总是说自由度有问题。具体实例如下：
急！急！急！
谢谢大家了！

输出文件
**********************************************
Gaussian 03:  x86-Linux-G03RevB.05 24-Oct-2003
               20-Jun-2008
**********************************************
%Chk=c4h9c2h4
%mem=120MW
----------------------------------------------------------------------
# umpwb95/6-311+G(2d,2p) IOp(3/76=0690003100) opt=(noeigentest,tight,ts,calcfc,maxcycle=1000)
----------------------------------------------------------------------
.
.
.
      Item             Value    Threshold  Converged?
Maximum Force          0.000000    0.000015    YES
RMS    Force          0.000000    0.000010    YES
Maximum Displacement    0.000033    0.000060    YES
RMS    Displacement    0.000007    0.000040    YES
Predicted change in Energy=-9.257882D-13
Optimization completed.
-- Stationary point found.
                        ----------------------------
                        ! Optimized Parameters !
                        ! (Angstroms and Degrees)  !
--------------------------                         --------------------------
! Name  Definition             Value       Derivative Info.             !
--------------------------------------------------------------------------------
! R1 R(1,2)                2.2982       -DE/DX = 0.0                !
.
.
.
%Chk=c4h9c2h4
%mem=120MW
----------------------------------------------------------------------
# umpwb95/6-311+G(2d,2p) IOp(3/76=0690003100) Freq=(ReadFC,hinderedrotor) Geom=allCheck Guess=Read
----------------------------------------------------------------------
.
.
.
Rotational constants (GHZ):    12.5907995    1.0453608    1.0022899
Electric field and nuclear coordinate derivatives read from checkpoint file.
Rotating derivatives to standard orientation.
Full mass-weighted force constant matrix:
Low frequencies --- -375.8702  -16.1597 -0.0012 -0.0004 0.0008 8.2985
Low frequencies --- 9.6755 40.2580 54.6126
****** 1 imaginary frequencies (negative Signs) ******
Diagonal vibrational polarizability:
      4.0728307    2.3515498    1.4099661
         Hindered Internal Rotation Analysis
Internal coordinate list checked
Check for planar centers
5       2       8       9    359.897
Check reduced barrier height. Cut-off : V/RT = 33.7561
Check for ring deformation
Number of internal rotation degrees of freedom = 3
NNew= 60 NTest= 3 NB= 9 IFrz= 0 IBar= 0 ICyc= 0
  Problem with the number of degrees of freedom
Error termination via Lnk1e in /home/gauss2/g03/l716.exe at Sat Jun 21 23:00:03 2008.
Job cpu time:  0 days  0 hours  0 minutes  8.2 seconds.
File lengths (MBytes):  RWF=    11 Int=    0 D2E=    0 Chk=    13 Scr=    1

输入文件
%Chk=c25c24
%mem=100MW
# umpwb95/6-311+G(2d,2p) IOp(3/76=0690003100) opt=(noeigentest,tight,ts,calcfc,maxcycle=2000)

H2 + CO <-> H2CO Opt Freq

0 2
C
C                1             B1
H                1             B2 2             A1
H                1             B3 2             A2 3             D1
C                2             B4 1             A3 4             D2
H                2             B5 1             A4 5             D3
H                2             B6 1             A5 5             D4
H                5             B7 2             A6 1             D5
H                5             B8 2             A7 1             D6
C                1             B9 2             A8 5             D7
H                10          B10 1             A9 2             D8
H                10          B11 1          A10 2             D9
C                10          B12 1          A11 2          D10
H                13          B13 10          A12 1          D11
H                13          B14 10          A13 1          D12
C                13          B15 10          A14 1          D13
H                16          B16 13          A15 10          D14
H                16          B17 13          A16 10          D15
H                16          B18 13          A17 10          D16

B1          2.31562119
B2          1.08041009
B3          1.08040940
B4          1.35140891
B5          1.08012462
B6          1.08012547
B7          1.07991641
B8          1.07991695
B9          1.48772615
B10          1.08934053
B11          1.08934134
B12          1.54000000
B13          1.07000000
B14          1.07000000
B15          1.54000000
B16          1.07000000
B17          1.07000000
B18          1.07000000
A1          97.53584955
A2          97.53586776
A3          111.10027831
A4          87.20152660
A5          87.20152880
A6          121.47346699
A7          121.47341475
A8          103.81451849
A9          111.76104183
A10       111.76102486
A11       111.55709698
A12       109.47120255
A13       109.47123134
A14       109.47120255
A15       109.47120255
A16       109.47120255
A17       109.47123134
D1          116.43298877
D2          58.21652603
D3          121.84363921
D4       -121.84361119
D5          -88.04828800
D6          88.04834162
D7          180.00000000
D8          -60.52607451
D9          60.52610237
D10       180.00000000
D11       -60.00009476
D12          59.99989784
D13       180.00000000
D14       180.00000000
D15       -60.00012312
D16          59.99986948

--Link1--
%Chk=c25c24
%mem=100MW
# umpwb95/6-311+G(2d,2p) IOp(3/76=0690003100) Freq=(ReadFC,hinderedrotor) Geom=allCheck Guess=Read

[ Last edited by zzgyb on 2008-7-20 at 18:57 ]

回复此楼

» 猜你喜欢

1楼 2008-07-01 10:37:18

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

相关版块跳转我要订阅楼主 wfchem 的主题更新

返回列表