A Typical Gaussian Output File

The first part of the Gaussian output file states in considerable detail the contents of the license agreement. This should be taken seriously. Gaussian 03 is no public domain software!!

Entering Gaussian System, Link 0=/scr1/g03/g03 Initial command: /scr1/g03/l1.exe /scr1/zipse/Gau-26301.inp -scrdir=/scr1/zipse/ Entering Link 1 = /scr1/g03/l1.exe PID= 26302. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA 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 subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA


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 03, Revision B.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003.

Actual program output specific to a certain calculation starts with a statement of the program version, Gaussian revision (here B.03), system software (here LINUX), and the current date. Subsequently the keywords used in the input file are repeated together with other general settings such as the amount of main memory needed for the calculations (here 48MB), and the location of a binary checkpoint file for storage of important results (here /scratch/test1.chk). The "scf=tight" keyword used here specifies tight criteria for the energy calculation and the quantum mechanical method used is "HF/6-31G(d)".


Gaussian 03: x86-Linux-G03RevB.03 4-May-2003






#P HF/6-31G(d) scf=tight


The keywords are transformed by Gaussian into a sequence of subroutine calls termed "links". The links are given together with the corresponding options set for each link in a proprietary format. Provided that the "#P" option is used in the input file, Gaussian prints out elapsed CPU times after leaving a link.








Leave Link 1 at Mon Oct 18 10:33:45 2004, MaxMem= 6000000 cpu: 0.4

In link101 the program reads in or retrieves from the checkpoint file the structure of the system together with other parameters and prints the structure (in a slightly modified format) together with overall charge and spin multiplicity and the comments supplied in the input file. It is good practice to include the name of the input file in the comments of the job. The system chosen here is formaldehyde in its electronic ground state.

Link202 determines, among others, the symmetry of the system, decides on the symmetry properties that will be used in the actual quantum mechanical calculations and rotates the molecule such that the center of mass is located in the origin of the cartesian coordinate system, the principal axis (so it exists) points along the z-axis, and the principal plane of symmetry (so it exists) is located in the yz-plane. The resulting orientation is printed as "Standard orientation", which serves as the reference description for all information regarding the wavefunction and first and second derivatives of the energy with respect to structural parameters.

link301 loads all components necessary for the actual quantum mechanical part of the calculation.

link303 calculates a number of integrals necessary for the subsequent SCF (energy) calculation.

Before the actual energy calculation is performed, a guess for the wavefunction is obtained using either the Hueckel, the INDO, or the Harris functional method. Alternatively, a guess can also be read from the checkpoint or the input file.

Calculation of the HF/6-31G(d) energy of the system is done in link 502. Some parameters such as the currently selected convergence criteria are listed first. The final SCF energy given as E(RHF) = -113.852967419 is the energy of the system with respect to its nuclei and electrons at infinite separation. The energy is given in atomic units (Hartree).

Selected information on the optimized wavefunction is printed along with a Mulliken population analysis in link601.

At the very end of each Gaussian calculation, an archive entry in a very compact format is printed to summarize the results. This archive entry is frequently used as supplemental material in publications of theoretical results.

From a database of citations, Gaussian prints one entry together with some timing information.