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xialong

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专业: 凝聚态物性 II ：电子结构

[交流] 【求助】Ir配合物优化出错

下面是我的输入输出文件，请您帮我看一下输入和输出的问题，该如何解决这类问题。非常感谢您
这是gaussian o3 得输入文件和输出文件。由于上传资源字节有限我将输出文件里一部分不重要的内容删了。
%chk=Irppy2BZT.chk

%nproc=1
# opt rb3lyp/gen

Irppy2btz

0 1
         77          0       0.000000 0.000000 0.000000
         7          0       0.000000 0.000000 2.164481
         6          0       1.111777 0.000000 2.935187
            6          0       1.055405 0.047870 4.326173
            6          0    -0.202252 0.106564 4.941550
         6          0    -1.348676 0.099971 4.150666
         6          0    -1.246944 0.035887 2.746421
         6          0    -2.378802 -0.026331 1.810196
         6          0    -3.725586 -0.070126 2.233610
         6          0    -4.757509 -0.202369 1.303989
         6          0    -4.448163 -0.306644 -0.061555
         6          0    -3.114944 -0.257164 -0.489778
         6          0    -2.057423 -0.092671 0.421378
         7          0    -0.141484 -0.186712 -2.150823
         6          0    -0.057992 -2.077013 -0.228038
         6          0    -0.171131 0.849696 -3.017816
         6          0    -0.171460 0.670114 -4.398186
         6          0    -0.127112 -0.637596 -4.900026
         6          0    -0.088651 -1.707389 -4.009753
         6          0    -0.099361 -1.479375 -2.619151
         6          0    -0.072716 -2.518610 -1.581672
         6          0    -0.036418 -3.040908 0.789445
         6          0    -0.030506 -4.409986 0.487782
         6          0    -0.048490 -4.842895 -0.846843
         6          0    -0.071563 -3.900665 -1.875048
         8          0       2.227171 0.119357 -0.368640
         6          0       3.088479 0.946711 0.141348
         6          0       2.801214 2.308812 0.561105
         6          0       3.848283 3.069930 1.160805
         6          0       5.132996 2.579169 1.327977
         6          0       5.430272 1.272684 0.871872
         6          0       4.445706 0.491887 0.296709
         6          0       1.529167 2.960808 0.301280
         7          0       0.333043 2.435424 0.030622
         6          0    -0.647964 3.416556 -0.184896
         6          0    -0.189997 4.756692 -0.079410
         16          0       1.528849 4.770155 0.273330
         6          0    -2.007239 3.196670 -0.480220
         6          0    -2.860260 4.289030 -0.657418
         6          0    -2.388049 5.609992 -0.546492
         6          0    -1.042371 5.852664 -0.254495
         1          0       2.059148 -0.036273 2.399854
         1          0       1.979432 0.042464 4.906160
         1          0    -0.286677 0.152283 6.029608
         1          0    -2.332018 0.141640 4.617018
         1          0    -3.976466 -0.009170 3.295053
         1          0    -5.796245 -0.240045 1.640181
         1          0    -5.249665 -0.432966 -0.795107
         1          0    -2.900148 -0.347373 -1.557014
         1          0    -0.186166 1.841597 -2.569757
         1          0    -0.204326 1.539236 -5.056839
         1          0    -0.116522 -0.820082 -5.977431
         1          0    -0.041120 -2.728232 -4.385965
         1          0    -0.029031 -2.730964 1.835755
         1          0    -0.011024 -5.142866 1.299515
         1          0    -0.049894 -5.910055 -1.082417
         1          0    -0.091666 -4.247465 -2.910393
         1          0       3.622723 4.072552 1.530596
         1          0       5.900038 3.194007 1.803374
         1          0       6.442806 0.874469 0.986198
         1          0       4.650228 -0.523373 -0.050422
         1          0    -2.389470 2.182376 -0.550002
         1          0    -3.913681 4.106964 -0.881589
         1          0    -3.070815 6.450824 -0.690377
         1          0    -0.662990 6.872552 -0.163947

C N O S H 0
6-31g*
****

Ir 0
Lanl2dz
****

Ir 0
Lanl2dz

输出文件：
Entering Link 1 = e:\program files\l1.exe PID=    1992.

Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc.
               All Rights Reserved.




Berny optimization.
Initialization pass.
                     --------------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
Number of steps in this run= 390 maximum allowed number of steps= 390.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

Stoichiometry C35H24IrN3OS
Framework group  C1[X(C35H24IrN3OS)]
Deg. of freedom 189
Full point group                C1
Largest Abelian subgroup       C1    NOp 1
Largest concise Abelian subgroup C1    NOp 1

---------------------------------------------------------------------
Rotational constants (GHZ):    0.0974310    0.0792002    0.0744602
General basis read from cards:  (5D, 7F)
Warning:  center 1 has no basis functions!
There are 612 symmetry adapted basis functions of A symmetry.
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
612 basis functions,  1240 primitive gaussians, 652 cartesian basis functions
178 alpha electrons    178 beta electrons
   nuclear repulsion energy    7567.5319968167 Hartrees.

Warning!  Ir atom 1 has 77 valence electrons but only 0 basis functions.
This is less than a minimal basis set!

NAtoms= 65 NActive= 65 NUniq= 65 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=T
One-electron integrals computed using PRISM.
NBasis= 612 RedAO= T  NBF= 612
NBsUse= 612 1.00D-06 NBFU= 612
Defaulting to unpruned grid for atomic number  77.
Harris functional with IExCor=  402 diagonalized for initial guess.
ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn=       1 AccDes= 1.00D-06
HarFok:  IExCor= 402 AccDes= 1.00D-06 IRadAn=       1 IDoV=1
ScaDFX=  1.000000  1.000000  1.000000  1.000000
Defaulting to unpruned grid for atomic number  77.
Initial guess orbital symmetries:
   The electronic state of the initial guess is 1-A.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on          energy=1.00D-06.
No special actions if energy rises.
Integral accuracy reduced to 1.0D-05 until final iterations.
Defaulting to unpruned grid for atomic number  77.
Problem detected with inexpensive integrals.
Switching to full accuracy and repeating last cycle.
Spurious integrated density or basis function:
NE=  356 NElCor= 0 El error=3.56D+02 rel=1.00D+00 Tolerance=1.00D-03
Shell 43    absolute error=1.09D-04             Tolerance=1.20D-02
Shell 43    signed error=1.09D-04             Tolerance=1.00D-01
Inaccurate quadrature in CalDSu.
Error termination via Lnk1e in e:\program files\l502.exe at Tue Oct 17 09:55:55 2006.
Job cpu time:  0 days  0 hours  5 minutes  8.0 seconds.
File lengths (MBytes):  RWF= 215 Int=    0 D2E=    0 Chk=    9 Scr=    1

[ Last edited by yjcmwgk on 2009-10-17 at 13:40 ]

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1楼 2009-10-17 10:55:11

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mengfc

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★
erylingjet(金币+1,VIP+0):感谢 10-17 17:55

Ir 0
Lanl2dz
最后一行少了****吧？

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2楼2009-10-17 15:00:23

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erylingjet

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lei0736(金币+1,VIP+0):谢谢 10-27 20:16

b3lyp/genecp

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3楼2009-10-17 17:55:24

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lei0736(金币+3,VIP+0):谢谢 10-27 20:16

下面这个输入文件拿去用吧
你的格式错的够大的

%chk=Irppy2BZT.chk
%nproc=1
# opt rb3lyp/genecp

Irppy2btz

0 1
         77          0       0.000000 0.000000 0.000000
         7          0       0.000000 0.000000 2.164481
         6          0       1.111777 0.000000 2.935187
            6          0       1.055405 0.047870 4.326173
            6          0    -0.202252 0.106564 4.941550
         6          0    -1.348676 0.099971 4.150666
         6          0    -1.246944 0.035887 2.746421
         6          0    -2.378802 -0.026331 1.810196
         6          0    -3.725586 -0.070126 2.233610
         6          0    -4.757509 -0.202369 1.303989
         6          0    -4.448163 -0.306644 -0.061555
         6          0    -3.114944 -0.257164 -0.489778
         6          0    -2.057423 -0.092671 0.421378
         7          0    -0.141484 -0.186712 -2.150823
         6          0    -0.057992 -2.077013 -0.228038
         6          0    -0.171131 0.849696 -3.017816
         6          0    -0.171460 0.670114 -4.398186
         6          0    -0.127112 -0.637596 -4.900026
         6          0    -0.088651 -1.707389 -4.009753
         6          0    -0.099361 -1.479375 -2.619151
         6          0    -0.072716 -2.518610 -1.581672
         6          0    -0.036418 -3.040908 0.789445
         6          0    -0.030506 -4.409986 0.487782
         6          0    -0.048490 -4.842895 -0.846843
         6          0    -0.071563 -3.900665 -1.875048
         8          0       2.227171 0.119357 -0.368640
         6          0       3.088479 0.946711 0.141348
         6          0       2.801214 2.308812 0.561105
         6          0       3.848283 3.069930 1.160805
         6          0       5.132996 2.579169 1.327977
         6          0       5.430272 1.272684 0.871872
         6          0       4.445706 0.491887 0.296709
         6          0       1.529167 2.960808 0.301280
         7          0       0.333043 2.435424 0.030622
         6          0    -0.647964 3.416556 -0.184896
         6          0    -0.189997 4.756692 -0.079410
         16          0       1.528849 4.770155 0.273330
         6          0    -2.007239 3.196670 -0.480220
         6          0    -2.860260 4.289030 -0.657418
         6          0    -2.388049 5.609992 -0.546492
         6          0    -1.042371 5.852664 -0.254495
         1          0       2.059148 -0.036273 2.399854
         1          0       1.979432 0.042464 4.906160
         1          0    -0.286677 0.152283 6.029608
         1          0    -2.332018 0.141640 4.617018
         1          0    -3.976466 -0.009170 3.295053
         1          0    -5.796245 -0.240045 1.640181
         1          0    -5.249665 -0.432966 -0.795107
         1          0    -2.900148 -0.347373 -1.557014
         1          0    -0.186166 1.841597 -2.569757
         1          0    -0.204326 1.539236 -5.056839
         1          0    -0.116522 -0.820082 -5.977431
         1          0    -0.041120 -2.728232 -4.385965
         1          0    -0.029031 -2.730964 1.835755
         1          0    -0.011024 -5.142866 1.299515
         1          0    -0.049894 -5.910055 -1.082417
         1          0    -0.091666 -4.247465 -2.910393
         1          0       3.622723 4.072552 1.530596
         1          0       5.900038 3.194007 1.803374
         1          0       6.442806 0.874469 0.986198
         1          0       4.650228 -0.523373 -0.050422
         1          0    -2.389470 2.182376 -0.550002
         1          0    -3.913681 4.106964 -0.881589
         1          0    -3.070815 6.450824 -0.690377
         1          0    -0.662990 6.872552 -0.163947

C N O S H 0
6-31g*
****
Ir 0
Lanl2dz
****

Ir 0
Lanl2dz

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4楼2009-10-17 17:56:54

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