本人刚解触linux，费了九牛二虎之力好不容易把g09安装到centos5.5上，拿在windows正常结束的输入文件试验了一下， 更改好路径，但是输出文件没有提示error，也不能正常结束,求大侠帮忙指点一下 ps:之前课题组都是用windows xp系统，运行速度慢，但能正常结束
计算乙醇的输入文件：
%chk=\home\shiyan\gaussian\g09\scratch\111
# opt b3lyp/6-311++g(2d,2p) geom=connectivity
Title Card Required
0 1
C -0.66502881 -0.52961795 0.03136544
C 0.87484974 -0.51901798 0.01518818
H -1.02860659 0.47670878 0.03557333
H -1.02737771 -1.03612751 -0.83872153
H -1.00901773 -1.03680004 0.90848456
H 1.23842752 -1.52534471 0.01098029
H 1.23719864 -0.01250842 0.88527515
O 1.33457326 0.15880481 -1.15703644
H 2.29449755 0.16541258 -1.16712096
1 2 1.0 3 1.0 4 1.0 5 1.0
2 6 1.0 7 1.0 8 1.0
3
4
5
6
7
8 9 1.0
9
输出
Entering Gaussian System, Link 0=g09
Input=/home/shiyan/gaussian/g09/scratch/111.gjf
Output=/home/shiyan/gaussian/g09/scratch/111.log
Initial command:
/home/shiyan/gaussian//g09/l1.exe /tmp/Gau-4311.inp -scrdir=/tmp/
Entering Link 1 = /home/shiyan/gaussian//g09/l1.exe PID= 4312.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc.
All Rights Reserved.
This is part of the Gaussian(R) 09 program. It is based on
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
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.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 09, Revision A.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, 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, 2009.
******************************************
Gaussian 09: IA32L-G09RevA.01 8-May-2009
8-Apr-2014
******************************************
%chk=\home\shiyan\gaussian\g09\scratch\111
---------------------------------------------
# opt b3lyp/6-311++g(2d,2p) geom=connectivity
---------------------------------------------
1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3;
2/9=110,12=2,17=6,18=5,40=1/2;
3/5=4,6=6,7=1212,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3;
4//1;
5/5=2,38=5/2;
6/7=2,8=2,9=2,10=2,28=1/1;
7//1,2,3,16;
1/14=-1,18=20,19=15/3(2);
2/9=110/2;
99//99;
2/9=110/2;
3/5=4,6=6,7=1212,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3;
4/5=5,16=3/1;
5/5=2,38=5/2;
7//1,2,3,16;
1/14=-1,18=20,19=15/3(-5);
2/9=110/2;
6/7=2,8=2,9=2,10=2,19=2,28=1/1;
99/9=1/99;
-------------------
Title Card Required
-------------------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C -0.66503 -0.52962 0.03137
C 0.87485 -0.51902 0.01519
H -1.02861 0.47671 0.03557
H -1.02738 -1.03613 -0.83872
H -1.00902 -1.0368 0.90848
H 1.23843 -1.52534 0.01098
H 1.2372 -0.01251 0.88528
O 1.33457 0.1588 -1.15704
H 2.2945 0.16541 -1.16712
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.54 estimate D2E/DX2 !
! R2 R(1,3) 1.07 estimate D2E/DX2 !
! R3 R(1,4) 1.07 estimate D2E/DX2 !
! R4 R(1,5) 1.07 estimate D2E/DX2 !
! R5 R(2,6) 1.07 estimate D2E/DX2 !
! R6 R(2,7) 1.07 estimate D2E/DX2 !
! R7 R(2,8) 1.43 estimate D2E/DX2 !
! R8 R(8,9) 0.96 estimate D2E/DX2 !
! A1 A(2,1,3) 109.4712 estimate D2E/DX2 !
! A2 A(2,1,4) 109.4712 estimate D2E/DX2 !
! A3 A(2,1,5) 109.4712 estimate D2E/DX2 !
! A4 A(3,1,4) 109.4712 estimate D2E/DX2 !
! A5 A(3,1,5) 109.4712 estimate D2E/DX2 !
! A6 A(4,1,5) 109.4712 estimate D2E/DX2 !
! A7 A(1,2,6) 109.4712 estimate D2E/DX2 !
! A8 A(1,2,7) 109.4712 estimate D2E/DX2 !
! A9 A(1,2,8) 109.4712 estimate D2E/DX2 !
! A10 A(6,2,7) 109.4712 estimate D2E/DX2 !
! A11 A(6,2,8) 109.4712 estimate D2E/DX2 !
! A12 A(7,2,8) 109.4712 estimate D2E/DX2 !
! A13 A(2,8,9) 109.4712 estimate D2E/DX2 !
! D1 D(3,1,2,6) 180.0 estimate D2E/DX2 !
! D2 D(3,1,2,7) 60.0 estimate D2E/DX2 !
! D3 D(3,1,2,8) -60.0 estimate D2E/DX2 !
! D4 D(4,1,2,6) -60.0 estimate D2E/DX2 !
! D5 D(4,1,2,7) 180.0 estimate D2E/DX2 !
! D6 D(4,1,2,8) 60.0 estimate D2E/DX2 !
! D7 D(5,1,2,6) 60.0 estimate D2E/DX2 !
! D8 D(5,1,2,7) -60.0 estimate D2E/DX2 !
! D9 D(5,1,2,8) 180.0 estimate D2E/DX2 !
! D10 D(1,2,8,9) 180.0 estimate D2E/DX2 !
! D11 D(6,2,8,9) -60.0 estimate D2E/DX2 !
! D12 D(7,2,8,9) 60.0 estimate D2E/DX2 !
--------------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
Number of steps in this run= 43 maximum allowed number of steps= 100.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.665029 -0.529618 0.031365
2 6 0 0.874850 -0.519018 0.015188
3 1 0 -1.028607 0.476709 0.035573
4 1 0 -1.027378 -1.036128 -0.838722
5 1 0 -1.009018 -1.036800 0.908485
6 1 0 1.238428 -1.525345 0.010980
7 1 0 1.237199 -0.012508 0.885275
8 8 0 1.334573 0.158805 -1.157036
9 1 0 2.294498 0.165413 -1.167121
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.540000 0.000000
3 H 1.070000 2.148263 0.000000
4 H 1.070000 2.148263 1.747303 0.000000
5 H 1.070000 2.148263 1.747303 1.747303 0.000000
6 H 2.148263 1.070000 3.024610 2.468846 2.468846
7 H 2.148263 1.070000 2.468846 3.024610 2.468846
8 O 2.425826 1.430000 2.666083 2.666083 3.344887
9 H 3.267757 1.970203 3.547732 3.547732 4.082483
6 7 8 9
6 H 0.000000
7 H 1.747303 0.000000
8 O 2.051796 2.051796 0.000000
9 H 2.315570 2.315570 0.960000 0.000000
Stoichiometry C2H6O
Framework group CS[SG(C2H2O),X(H4)]
Deg. of freedom 13
Full point group CS NOp 2
Largest Abelian subgroup CS NOp 2
Largest concise Abelian subgroup CS NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 1.199031 -0.416828 0.000000
2 6 0 0.000000 0.549569 0.000000
3 1 0 1.160201 -1.033371 0.873651
4 1 0 1.160201 -1.033371 -0.873651
5 1 0 2.109786 0.144800 0.000000
6 1 0 0.038831 1.166113 -0.873651
7 1 0 0.038831 1.166113 0.873651
8 8 0 -1.217176 -0.201018 0.000000
9 1 0 -1.964624 0.401412 0.000000
---------------------------------------------------------------------
Rotational constants (GHZ): 36.3548827 9.0937169 7.9811117
Standard basis: 6-311++G(2d,2p) (5D, 7F)
There are 93 symmetry adapted basis functions of A' symmetry.
There are 48 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.
141 basis functions, 198 primitive gaussians, 147 cartesian basis functions
13 alpha electrons 13 beta electrons
nuclear repulsion energy 81.6950455856 Hartrees.
NAtoms= 9 NActive= 9 NUniq= 7 SFac= 1.24D+00 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 141 RedAO= T NBF= 93 48
NBsUse= 141 1.00D-06 NBFU= 93 48
Harris functional with IExCor= 402 diagonalized for initial guess.
ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 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= 0
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.
Petite list used in FoFCou.
255
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