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majun04

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majun

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[交流] 【求助】在使用G3MP2方法计算能量时出错

在用G3MP2计算能量的时候，在计算的第五步出现错误，提示如下：
Standard basis: GTMP2large (5D, 7F)
Atomic number out of range in G3lBas.
Error termination via Lnk1e in /home/majun/gaussian03/g03/l301.exe at Sat Aug 30 18:03:40 2008.
请问是什么原因？我计算的是一个络合物分子，中心原子是锌原子。
G3MP2方法是否是对所有的原子都适合，还是有一定的限制？请高手帮忙解答。

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乐观、执着、勤奋

1楼 2008-08-30 21:50:18

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majun04

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majun

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引用回帖:

Originally posted by 虚谦 at 2008-8-31 09:33:
基组错误啊，你贴出来啊！

错误提示如下：
Link1:  Proceeding to internal job step number  5.
-----------------------------------------------------
#N Geom=AllCheck Guess=Read SCRF=Check MP2/GTMP2Large
-----------------------------------------------------
1/29=7,38=1,40=1,46=1/1;
2/40=1/2;
3/5=25,11=9,16=1,25=1,30=1,70=2/1,2,3;
4/5=1/1;
5/5=2,38=6/2;
8/10=1,27=-       /1;
9/16=-3,27=-       /6;
6/7=2,8=2,9=2,10=2/1;
99/5=1,9=1/99;
----------------------------
ZnAc2 gas phase readisotopes
----------------------------
Redundant internal coordinates taken from checkpoint file:
ZnAc2_CCCBDB_G3MP2.chk
Charge =  0 Multiplicity = 1
Zn,0,-0.0117054138,0.0017726006,0.0074728836
O,0,0.0016386899,-0.1711273901,1.9953503813
O,0,1.820732786,0.1714827918,0.7834117389
O,0,-1.0729394854,1.0903975686,-1.2843421101
O,0,-0.7857260043,-1.0954112473,-1.4715258266
C,0,1.270816086,0.0020563273,1.929247021
C,0,-1.2897202111,-0.0040832106,-1.9172937068
C,0,-2.0877690443,0.0036817598,-3.1824784783
H,0,-2.8709532128,0.7592205052,-3.1234008653
H,0,-1.4231799926,0.2645750509,-4.0106407743
H,0,-2.5098074289,-0.9829363998,-3.368445688
C,0,2.1026401125,-0.0353244638,3.1719456494
H,0,2.3657244042,-1.07562397,3.3822766835
H,0,3.0199255525,0.534131798,3.0280431229
H,0,1.5307441653,0.3505452508,4.0153789816
Recover connectivity data from disk.
                        Input orientation:
---------------------------------------------------------------------
Center    Atomic    Atomic             Coordinates (Angstroms)
Number    Number    Type             X          Y          Z
---------------------------------------------------------------------
1       30          0    -0.011705 0.001773 0.007473
2       8          0       0.001639 -0.171127 1.995350
3       8          0       1.820733 0.171483 0.783412
4       8          0    -1.072939 1.090398 -1.284342
5       8          0    -0.785726 -1.095411 -1.471526
6       6          0       1.270816 0.002056 1.929247
7       6          0    -1.289720 -0.004083 -1.917294
8       6          0    -2.087769 0.003682 -3.182478
9       1          0    -2.870953 0.759221 -3.123401
10       1          0    -1.423180 0.264575 -4.010641
11       1          0    -2.509807 -0.982936 -3.368446
12       6          0       2.102640 -0.035324 3.171946
13       1          0       2.365724 -1.075624 3.382277
14       1          0       3.019926 0.534132 3.028043
15       1          0       1.530744 0.350545 4.015379
---------------------------------------------------------------------
                  Distance matrix (angstroms):
                  1       2       3       4       5
   1  Zn 0.000000
   2  O 1.995427 0.000000
   3  O 1.997176 2.212528 0.000000
   4  O 1.995021 3.674581 3.673329 0.000000
   5  O 1.997588 3.673346 3.671974 2.212530 0.000000
   6  C 2.310428 1.282643 1.282206 4.123692 4.122991
   7  C 2.310429 4.123626 4.123051 1.282774 1.282075
   8  C 3.806026 5.586242 5.570712 2.411172 2.414680
   9  H 4.307133 5.942974 6.133558 2.593197 3.242919
10  H 4.266915 6.188043 5.789177 2.870079 2.950087
11  H 4.313582 5.978018 6.109352 3.272123 2.565816
12  C 3.806011 2.411851 2.413987 5.586596 5.570303
13  H 4.266410 2.886274 2.933665 6.188165 5.787178
14  H 4.312544 3.267094 2.570593 5.971402 6.114288
15  H 4.308608 2.586662 3.249888 5.950932 6.128862
                  6       7       8       9       10
   6  C 0.000000
   7  C 4.620851 0.000000
   8  C 6.116358 1.495873 0.000000
   9  H 6.576990 2.130170 1.089819 0.000000
10  H 6.527541 2.114732 1.093433 1.768592 0.000000
11  H 6.582467 2.133684 1.089089 1.795991 1.774671
12  C 1.495870 6.116326 7.611817 8.062216 8.006928
13  H 2.114596 6.526555 8.005905 8.550631 8.414699
14  H 2.133036 6.581723 8.058567 8.520175 8.328080
15  H 2.130951 6.578555 8.063690 8.396674 8.552780
               11       12       13       14       15
11  H 0.000000
12  C 8.059117 0.000000
13  H 8.327764 1.093470 0.000000
14  H 8.590373 1.089220 1.773351 0.000000
15  H 8.522036 1.089651 1.769737 1.796162 0.000000
Stoichiometry C4H6O4Zn
Framework group  C1[X(C4H6O4Zn)]
Deg. of freedom 39
Full point group                C1
Largest Abelian subgroup       C1    NOp 1
Largest concise Abelian subgroup C1    NOp 1
                     Standard orientation:
---------------------------------------------------------------------
Center    Atomic    Atomic             Coordinates (Angstroms)
Number    Number    Type             X          Y          Z
---------------------------------------------------------------------
1       30          0    -0.000001 0.008726 -0.000219
2       8          0    -1.666752 0.734327 -0.823125
3       8          0    -1.656684 -0.723298 0.841359
4       8          0       1.667169 0.835645 0.718707
5       8          0       1.656251 -0.829003 -0.738728
6       6          0    -2.310383 0.006447 0.014194
7       6          0       2.310371 0.003281 -0.015440
8       6          0       3.805913 -0.019693 0.006019
9       1          0       4.191304 0.990236 0.144673
10       1          0       4.131712 -0.629013 0.853474
11       1          0       4.189707 -0.461760 -0.912346
12       6          0    -3.805897 -0.020706 -0.003973
13       1          0    -4.130588 -0.766439 -0.734817
14       1          0    -4.189074 -0.302746 0.975838
15       1          0    -4.192917 0.950607 -0.310742
---------------------------------------------------------------------
Rotational constants (GHZ):    5.9671784    0.6323621    0.6323499
Standard basis: GTMP2large (5D, 7F)
Atomic number out of range in G3lBas.
Error termination via Lnk1e in /home/majun/gaussian03/g03/l301.exe at Sat Aug 30 18:03:40 2008.
Job cpu time:  0 days  0 hours  0 minutes  4.2 seconds.
File lengths (MBytes):  RWF= 5446 Int=    0 D2E=    0 Chk=    9 Scr=    1