请问各位高手,拟用高斯09计算天然产物(C26H34O12,总共76个原子,分子量538,有11个手性中心,结构较刚性)的ECD,在用
gaussian windows版进行freq计算中,构象优化正常结束(直接用单晶数据转化成mol2格式,gaussian view 5.0.8打开mol2文件提交计算
的),而在算freq时。总会出现“End of G2Drv Frequency-dependent properties file 721 does not exist.
End of G2Drv Frequency-dependent properties file 722 does not exist.”,并且不会往下继续计算。应该如何解决?是输
入文件写法不正确,还是电脑配置不够高(win7,内存2GB,硬盘500G,32位系统)?或者是我安装的高斯09系统有问题,因为我发
现安装文件中没有I721,722的exe文件,像其他的502,301exe等等都可以在安装文件夹中找到。自己在网上搜索了好久关于怎么解决
这个问题的方法,都没有得到解决,请遇到过该问题的前辈们多多指导一下,不胜感激!!
结构优化输入文件为:
%nprocshared=4
Will use up to 4 processors via shared memory.
%mem=125MW
---------------------------------------------------------------
# opt=tight ub3lyp/6-31+g(d,p) nosymm maxdisk=10GB geom=connectivity
.......
构象优化正常结束(耗时8天)。
然后用gaussian view打开结构优化输出结果,选择Freq功能(保持与构象优化一致的基组等设置)进行提交频率计算
频率计算输入文件为:
%nprocshared=4
Will use up to 4 processors via shared memory.
%mem=125MW
---------------------------------------------------------------
# freq ub3lyp/6-31+g(d,p) nosymm maxdisk=10GB geom=connectivity
频率计算输出文件为(非正常停止):
Entering Link 1 = f:\G09W\l1.exe PID= 7648.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010,
Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 09 program. It is based on
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the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
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the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
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This software contains proprietary and confidential information,
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---------------------------------------------------------------
Warning -- This program may not be used in any manner that
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---------------------------------------------------------------
Cite this work as:
Gaussian 09, Revision B.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010.
******************************************
Gaussian 09: IA32W-G09RevB.01 12-Aug-2010
08-Oct-2015
******************************************
%nprocshared=4
Will use up to 4 processors via shared memory.
%mem=125MW
--------------------------------------------------------------
# freq b3lyp/6-31+g(d,p) nosymm maxdisk=10GB geom=connectivity
--------------------------------------------------------------
1/10=4,30=1,38=1,57=2/1,3;
2/12=2,15=1,17=6,18=5,40=1/2;
3/5=1,6=6,7=111,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3;
4//1;
5/5=2,38=5,98=1/2;
8/6=4,10=90,11=11/1;
11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10;
10/6=1,31=1/2;
6/7=2,8=2,9=2,10=2,18=1,28=1/1;
7/8=1,10=1,25=1,30=1/1,2,3,16;
1/10=4,30=1/3;
99//99;
------
09254a
------
Symbolic Z-matrix:
Charge = -1 Multiplicity = 2
C -1.4182 3.8236 18.0451
H -1.4048 3.24 17.2462
H -2.3618 3.9415 18.3185
C -0.8423 5.16 17.6847
C 1.4213 4.2763 18.2444
C 0.7818 2.9353 18.6374
H 0.7865 2.2967 17.8675
C 1.7286 2.4713 19.7382
H 1.3278 1.7553 20.2929
H 2.5968 2.1641 19.3741
C 1.8645 3.7726 20.5057
H 2.6746 3.7537 21.0917
C 0.6121 4.083 21.3249
C -0.6427 4.1208 20.4056
H -0.583 5.0215 19.9762
C -0.6482 3.1383 19.1795
C -1.9541 4.2037 21.2143
H -2.6793 4.4801 20.5832
C -1.8338 5.2959 22.2884
H -2.5795 5.1941 22.9461
C -0.4895 5.2345 23.0347
C 0.7197 5.42 22.1063
H 1.5337 5.3488 22.6823
C 0.8478 6.7326 21.3271
H 0.2082 6.7741 20.5592
C 2.3006 6.9187 20.8715
C 0.4722 3.1441 22.529
H -0.0165 2.3216 22.2744
H 1.3632 2.8892 22.8766
C 2.4734 4.2104 17.1598
H 2.8686 5.0989 17.0327
H 2.0609 3.9139 16.3226
H 3.1735 3.5756 17.4213
C -1.2681 1.7567 19.4362
H -2.2267 1.8561 19.6116
H -0.8344 1.3438 20.2113
H -1.1377 1.1891 18.6472
C -0.5398 6.133 24.2749
C 0.6749 7.0558 26.049
H 0.5013 7.9963 25.8345
H 1.5526 6.9757 26.4774
H -0.0181 6.7271 26.6598
C 0.0534 8.9454 21.8277
C -0.2184 9.8349 22.961
H -0.5029 9.4367 23.7762
C -0.0943 11.16 22.9303
C -0.3316 11.9827 24.161
H -0.6451 11.4034 24.8869
H -1.0096 12.6643 23.9729
H 0.5044 12.4184 24.4287
C 0.3473 11.934 21.7222
H 0.8336 11.3398 21.1133
H 0.9342 12.667 22.001
H -0.4376 12.2997 21.2645
C 3.7431 7.7021 19.2134
H 4.308 8.22 19.8251
H 3.7172 8.1441 18.3401
H 4.1132 6.8003 19.1126
O -1.4826 6.1015 17.3088
O 0.5069 5.3126 17.8001
O -2.3248 2.9457 21.7678
O -1.9077 6.5829 21.6948
H -2.7186 6.7382 21.6051
O 3.2429 6.5068 21.5051
O 2.403 7.6164 19.751
O -0.2751 3.8944 23.5349
O 2.0159 4.763 19.4525
O -1.5442 6.6043 24.7161
O 0.6576 6.2719 24.8339
O 0.6022 7.7847 22.2919
O -0.1296 9.1571 20.6561
H -2.6871 3.1488 22.5311
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07
Number of steps in this run= 2 maximum allowed number of steps= 2.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Symmetry turned off by external request.
Stoichiometry C26H34O12(1-,2)
Framework group C1[X(C26H34O12)]
Deg. of freedom 210
Full point group C1 NOp 1
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.418200 3.823600 18.045100
2 1 0 -1.404800 3.240000 17.246200
3 1 0 -2.361800 3.941500 18.318500
4 6 0 -0.842300 5.160000 17.684700
5 6 0 1.421300 4.276300 18.244400
6 6 0 0.781800 2.935300 18.637400
7 1 0 0.786500 2.296700 17.867500
8 6 0 1.728600 2.471300 19.738200
9 1 0 1.327800 1.755300 20.292900
10 1 0 2.596800 2.164100 19.374100
11 6 0 1.864500 3.772600 20.505700
12 1 0 2.674600 3.753700 21.091700
13 6 0 0.612100 4.083000 21.324900
14 6 0 -0.642700 4.120800 20.405600
15 1 0 -0.583000 5.021500 19.976200
16 6 0 -0.648200 3.138300 19.179500
17 6 0 -1.954100 4.203700 21.214300
18 1 0 -2.679300 4.480100 20.583200
19 6 0 -1.833800 5.295900 22.288400
20 1 0 -2.579500 5.194100 22.946100
21 6 0 -0.489500 5.234500 23.034700
22 6 0 0.719700 5.420000 22.106300
23 1 0 1.533700 5.348800 22.682300
24 6 0 0.847800 6.732600 21.327100
25 1 0 0.208200 6.774100 20.559200
26 6 0 2.300600 6.918700 20.871500
27 6 0 0.472200 3.144100 22.529000
28 1 0 -0.016500 2.321600 22.274400
29 1 0 1.363200 2.889200 22.876600
30 6 0 2.473400 4.210400 17.159800
31 1 0 2.868600 5.098900 17.032700
32 1 0 2.060900 3.913900 16.322600
33 1 0 3.173500 3.575600 17.421300
34 6 0 -1.268100 1.756700 19.436200
35 1 0 -2.226700 1.856100 19.611600
36 1 0 -0.834400 1.343800 20.211300
37 1 0 -1.137700 1.189100 18.647200
38 6 0 -0.539800 6.133000 24.274900
39 6 0 0.674900 7.055800 26.049000
40 1 0 0.501300 7.996300 25.834500
41 1 0 1.552600 6.975700 26.477400
42 1 0 -0.018100 6.727100 26.659800
43 6 0 0.053400 8.945400 21.827700
44 6 0 -0.218400 9.834900 22.961000
45 1 0 -0.502900 9.436700 23.776200
46 6 0 -0.094300 11.160000 22.930300
47 6 0 -0.331600 11.982700 24.161000
48 1 0 -0.645100 11.403400 24.886900
49 1 0 -1.009600 12.664300 23.972900
50 1 0 0.504400 12.418400 24.428700
51 6 0 0.347300 11.934000 21.722200
52 1 0 0.833600 11.339800 21.113300
53 1 0 0.934200 12.667000 22.001000
54 1 0 -0.437600 12.299700 21.264500
55 6 0 3.743100 7.702100 19.213400
56 1 0 4.308000 8.220000 19.825100
57 1 0 3.717200 8.144100 18.340100
58 1 0 4.113200 6.800300 19.112600
59 8 0 -1.482600 6.101500 17.308800
60 8 0 0.506900 5.312600 17.800100
61 8 0 -2.324800 2.945700 21.767800
62 8 0 -1.907700 6.582900 21.694800
63 1 0 -2.718600 6.738200 21.605100
64 8 0 3.242900 6.506800 21.505100
65 8 0 2.403000 7.616400 19.751000
66 8 0 -0.275100 3.894400 23.534900
67 8 0 2.015900 4.763000 19.452500
68 8 0 -1.544200 6.604300 24.716100
69 8 0 0.657600 6.271900 24.833900
70 8 0 0.602200 7.784700 22.291900
71 8 0 -0.129600 9.157100 20.656100
72 1 0 -2.687100 3.148800 22.531100
---------------------------------------------------------------------
Rotational constants (GHZ): 0.1582545 0.0935094 0.0781363
Standard basis: 6-31+G(d,p) (6D, 7F)
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
892 basis functions, 1454 primitive gaussians, 892 cartesian basis functions
144 alpha electrons 143 beta electrons
nuclear repulsion energy 5242.6774333639 Hartrees.
NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=T Big=T
One-electron integrals computed using PRISM.
NBasis= 892 RedAO= T NBF= 892
NBsUse= 887 1.00D-06 NBFU= 887
Harris functional with IExCor= 402 diagonalized for initial guess.
ExpMin= 4.38D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Symmetry not used in FoFCou.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
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.
EnCoef did 10 forward-backward iterations
Rare condition: small coef for last iteration: 0.000D+00
EnCoef did 100 forward-backward iterations
Restarting incremental Fock formation.
SCF Done: E(UB3LYP) = -1913.65965525 A.U. after 38 cycles
Convg = 0.2870D-08 -V/T = 2.0053
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7513 S= 0.5006
<L.S>= 0.000000000000E+00
Annihilation of the first spin contaminant:
S**2 before annihilation 0.7513, after 0.7500
Range of M.O.s used for correlation: 1 887
NBasis= 892 NAE= 144 NBE= 143 NFC= 0 NFV= 0
NROrb= 887 NOA= 144 NOB= 143 NVA= 743 NVB= 744
**** Warning!!: The largest alpha MO coefficient is 0.14443798D+03
**** Warning!!: The smallest alpha delta epsilon is 0.11017726D-01
**** Warning!!: The largest beta MO coefficient is 0.13979910D+03
PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda.
Symmetrizing basis deriv contribution to polar:
IMax=3 JMax=2 DiffMx= 0.00D+00
G2DrvN: will do 9 centers at a time, making 9 passes doing MaxLOS=2.
Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
FoFDir/FoFCou used for L=0 through L=2.
End of G2Drv Frequency-dependent properties file 721 does not exist.
End of G2Drv Frequency-dependent properties file 722 does not exist.
请问各位,遇到该种问题应该如何解决??
现还有几个疑问悬而未解,请高手们赐教!![](//muchongimg.xmcimg.com/data/emuch_bbs_images/smilies/hand.gif)
请尽量不要拍砖,因为在网上搜了很多别人的经验看,也仔细读过各个版本的gaussian使用说明及计算教程,都未能解决该帖子中的种种问题,才到此请教各位,本人是量子化学外行,是真诚向各位学习的,还请不吝赐教!!![](//muchongimg.xmcimg.com/data/emuch_bbs_images/smilies/hand.gif) ![](//muchongimg.xmcimg.com/data/emuch_bbs_images/smilies/hand.gif)
第一,网上多人指出,修改指定空间大小可以解决该问题,尝试后(直接修改了频率输入文件中的”%nprocshared=4 %mem=125MW“数值大小),gaussian09直接出现“link died"而停止计算,请问修改这个空间大小是不是应该从构象优化过程中就修改,也就是说必须保持”构象优化“和”频率计算中所有过程必须一致?
第二,本次计算是直接从单晶数据转化成输入文件进行的,能否不进过构象优化一过程而直接进行频率计算,或者直接进行ECD模拟?(因为未发现该化合物存在对映异构体,单晶结构应该就是最稳定的结构之一,如暂时不考虑其他构象的加权,可否直接运用该结构进行一次ECD模拟?)
第三,如若对优化完的化合物采用TD-SCF方法进行ECD模拟,应该怎么开始模拟计算?直接在Guassian 09中输入其文件内容可否?还是必须以频率计算后的out file进行提交计算? |