Now we'll walk through a water output file generated in a simple run.
Output file for Water Run
This reading describes in basic detail the various parts of a relatively simple output file. My comments or output information that is pertinent at this stage are in bold, embedded in the output. As we add more options and requests, the output files will become appropriately more detailed and lengthy.The beginning of the output file is what I call the "commercial", simply giving all the proper references, credits, etc., and has been excluded here.
*******************************************************
This next section is called the route section,
it describes the paths, or links,
through which the computations were routed.
You can hand-tweak the route, but that is
beyond the scope of this course!
Default route: scf=direct
----------------
# HF/STO-3G Test
----------------
1/38=1/1;
2/12=2,17=6,18=5/2;
3/11=1,25=1,30=1/1,2,3;
4/7=1/1;
5/5=2,32=1,38=4/2;
6/7=2,8=2,9=2,10=2,19=1,28=1/1;
99/5=1,9=1/99;
Your input file is "regurgitated" back at you here:
---------------------------------
Single point energy calc of water
---------------------------------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
O
H 1 0.958
H 1 0.958 2 105.
------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
------------------------------------------------------------------------
1 1 O
2 2 H 1 0.958000( 1)
3 3 H 1 0.958000( 2) 2 105.000( 3)
------------------------------------------------------------------------
Z-Matrix orientation:
----------------------------------------------------------
Center Atomic Coordinates (Angstroms)
Number Number X Y Z
----------------------------------------------------------
1 8 0.000000 0.000000 0.000000
2 1 0.000000 0.000000 0.958000
3 1 0.925357 0.000000 -0.247949
----------------------------------------------------------
Distance matrix (angstroms):
1 2 3
1 O 0.000000
2 H 0.958000 0.000000
3 H 0.958000 1.520065 0.000000
Interatomic angles:
H2-O1-H3=105.
Stoichiometry H2O
Framework group C2V[C2(O),SGV(H2)]
Deg. of freedom 2
Full point group C2V NOp 4
Largest Abelian subgroup C2V NOp 4
Largest concise Abelian subgroup C2 NOp 2
The geometry in cartesian coordinates is reported.
The standard orientiation allows you to "visualize" the molecule
in three-dimensional space. This particular molecule is planar,
no X-dimension:
Standard orientation:
----------------------------------------------------------
Center Atomic Coordinates (Angstroms)
Number Number X Y Z
----------------------------------------------------------
1 8 0.000000 0.000000 0.116639
2 1 0.000000 0.760032 -0.466555
3 1 0.000000 -0.760032 -0.466555
----------------------------------------------------------
Rotational constants (GHZ): 830.0843856 434.0480282 285.0148346
Isotopes: O-16,H-1,H-1
Standard basis: STO-3G (5D, 7F)
There are 4 symmetry adapted basis functions of A1 symmetry.
There are 0 symmetry adapted basis functions of A2 symmetry.
There are 1 symmetry adapted basis functions of B1 symmetry.
There are 2 symmetry adapted basis functions of B2 symmetry.
Crude estimate of integral set expansion from redundant integrals=1.296.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
We'll be discussing the information below when we discuss
basis sets and gaussians
7 basis functions 21 primitive gaussians
5 alpha electrons 5 beta electrons
nuclear repulsion energy 9.1861614261 Hartrees.
One-electron integrals computed using PRISM.
The smallest eigenvalue of the overlap matrix is 3.428D-01
Projected INDO Guess.
Initial guess orbital symmetries:
Occupied (A1) (A1) (B2) (A1) (B1)
Virtual (A1) (B2)
Warning! Cutoffs for single-point calculations used.
Requested convergence on RMS density matrix=1.00D-04 within 64 cycles.
Requested convergence on MAX density matrix=1.00D-02.
Requested convergence on energy=5.00D-05.
Keep R1 integrals in memory in canonical form, NReq= 820122.
Convergence on energy, delta-E=4.36D-05
Energy is reported in units of Hartrees:
SCF Done: E(RHF) = -74.9628755112 A.U. after 4 cycles
Convg = 0.7156D-03 -V/T = 2.0050
S**2 = 0.0000
****************************************************************
Population analysis using the SCF density.
****************************************************************
Orbital Symmetries:
Occupied (A1) (A1) (B2) (A1) (B1)
Virtual (A1) (B2)
The electronic state is 1-A1.
Alpha occ. eigenvalues -- -20.24155 -1.26755 -0.61847 -0.45180 -0.39102
Alpha virt. eigenvalues -- 0.60398 0.74267
Condensed to atoms (all electrons):
1 2 3
1 O 7.838142 0.264120 0.264120
2 H 0.264120 0.600239 -0.047550
3 H 0.264120 -0.047550 0.600239
Charges reported. Oxygen slightly negative, hydrogens slightly positive:
Total atomic charges:
1
1 O -0.366381
2 H 0.183191
3 H 0.183191
A neutral molecule:
Sum of Mulliken charges= 0.00000
Atomic charges with hydrogens summed into heavy atoms:
1
1 O 0.000000
2 H 0.000000
3 H 0.000000
Sum of Mulliken charges= 0.00000
Electronic spatial extent (au): = 17.8435
Charge= 0.0000 electrons
Dipole moment suggests that water is a polar molecule, oriented towards the oxygen:
Dipole moment (Debye):
X= 0.0000 Y= 0.0000 Z= -1.7216 Tot= 1.7216
Quadrupole moment (Debye-Ang):
XX= -6.0947 YY= -4.3421 ZZ= -5.4004
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -0.1973 XYY= 0.0000
XXY= 0.0000 XXZ= -0.0031 XZZ= 0.0000 YZZ= 0.0000
YYZ= -0.5547 XYZ= 0.0000
Hexadecapole moment (Debye-Ang**3):
XXXX= -3.2314 YYYY= -6.5082 ZZZZ= -4.8595 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -1.7784 XXZZ= -1.3828 YYZZ= -1.6870
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 9.186161426141D+00 E-N=-1.969463469274D+02 KE= 7.458711730121D+01
Symmetry A1 KE= 6.659328040052D+01
Symmetry A2 KE= 0.000000000000D+00
Symmetry B1 KE= 5.057462452019D+00
Symmetry B2 KE= 2.936374448670D+00
Test job not archived.
1\1\NCSC-GUYOT\SP\RHF\STO-3G\H2O1\BMV\13-Jan-1998\0\\#RHF/STO-3G TEST\
\Single point energy calc of water\\0,1\O\H,1,0.958\H,1,0.958,2,105.\\
Version=DEC-AXP-OSF/1-G94RevB.3\State=1-A1\HF=-74.9628755\RMSD=7.156e-
04\Dipole=0.5373429,0.,0.4123177\PG=C02V [C2(O1),SGV(H2)]\\@
Your "fortune cookie" for this run:
BETTER TO HUNT IN FIELDS, FOR HEALTH UNBOUGHT
THAN FEE THE DOCTOR FOR A NAUSEOUS DRAUGHT.
THE WISE, FOR CURE, ON EXERCISE DEPEND;
GOD NEVER MADE HIS WORK FOR MAN TO MEND.
-- JOHN DRYDEN (1631-1700)
Job cpu time: 0 days 0 hours 0 minutes 10.5 seconds.
File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 94
That last line, "Normal termination of Gaussian 94", should bring comfort to your heart. Not only did you set up the input file correctly, but you submitted it in the proper format and the computer had enough time to run the whole calculation. This is the first thing you should look for in an output file so that you know if the rest of the results are meaningful.
Why, you ask, is the first thing that you should look for at the end of the file? Well, the computer is generating this output file as it runs, so the last thing it thinks about is how it is shutting down. Sorry, you just have to do all of that scrolling!
Remember, this output file is for a (comparatively) simple run. Other types of calculations have different outputs, which will be detailed separately.
The Shodor
Education Foundation, Inc.Copyright © 1998
Last Modified:
Questions or comments about this page should be directed to gotwals@shodor.org