The Gaussian Users Manual and other Gaussian-related information is available at the Gaussian Web Site.
| Basis Set | Basis Functions | Primitives | Energy | time (sec) |
|---|---|---|---|---|
| STO/3G | 62 | 186 | -380.860392 | 32 |
| STO/4G | 62 | 248 | -383.614088 | 53 |
| STO/6G | 62 | 372 | -384.602975 | 99 |
| STO/4-31G | 114 | 248 | -385.036732 | 117 |
| STO/6-31G | 114 | 268 | -385.447757 | 135 |
| D95V | 114 | 298 | -385.477206 | 322 |
| STO/6-31G* | 174 | 328 | -385.585782 | 462 |
| 6-311G** | 252 | 406 | -385.678071 | 1714 |
#HF/STO-4G POP=FULL WATER MOLECULE 0 1 O H1 O ROH H2 O ROH H1 ANG ROH 0.956 ANG 104.5
Entering Gaussian System, Link 0 = /usr/sb2/g92/g92
Initial command:
/usr/sb2/g92/11.exe /tmp1/tmp_g92.827/g92.int-inp -scrdir /tmp1/tmp_g92.827
Entering Link 1 = /usr/sb2/g92/11.exe PID = 864.
Copyright (c) 1992, Gaussian, Inc.
All Rights REserved.
This work is based on 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 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., 4415 Fifth Avenue, Pittsburgh, PA, 15213
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 - Registered Rights clause at FAR
52.227-19.
Gaussian, Inc., 4415 Fifth Avenue, Pittsburgh, PA, 15213
Cite this work as:
Gaussian 92, Revision E.1, M.J. Frisch, G.W. Trucks,
M. Head-Gordon, P.M.W. Gill, M.W. Wong, J.B. Foresman,
B.G. Johnson, H.B. Schlegel, M.A. Robb, E.S. Replogle,
R. Gomperts, J.L. Andres, K. Raghavachari, J.S. Binkley,
C. Gonzalez, R.L. Martin, D.J. Fox, D.J. Defrees, J. Baker,
J.J.P. Stewart, and J.A. Pople, Gaussian, Inc.,
Pittsburgh PA, 1992.
*************************************************************
Gaussian 92: HP-PARisc-HPUX-G92RevE.1 12-Jun-1993
12-Jul-1994
*************************************************************
%save
Default route: SCF=Direct MP2=Stingy MAXDISK=25000000
----------------
#HF/STO-4G POP=FULL
----------------
1/29=10000/1;
2/12=2,17=6,18=5/2;
3/6=4,11=9,25=1,30=1/1,2,3;
4//1;
5/5=2,32=1,38=4/2;
6/7=3,19=1,28=1/1;
99/5=1,9=1/99;
----------------
WATER MOLECULE
----------------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
O
H1 O ROH
H2 O ROH H1 ANG
Variables:
ROH 0.956
ANG 104.5
------------------------------------------------------------
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 .956000 ( 1)
3 3 H 1 .956000 ( 2) 2 104.500 ( 3)
------------------------------------------------------------
Z-Matrix orientation:
----------------------------------------
Center Atomic Coordinates (Angstroms)
Number Number X Y Z
----------------------------------------
1 8 .000000 .000000 .000000
2 1 .000000 .000000 .956000
3 1 .925549 .000000 -.239363
----------------------------------------
Distance matrix (angstroms):
1 2 3
1 O .000000
2 H .956000 .000000
3 H .956000 1.511798 .000000
Interatomic Angles:
H2-O1-H3 = 104.5
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
Standard orientation:
----------------------------------------
Center Atomic Coordinates (Angstroms)
Number Number X Y Z
------------------------------------------------------------
Use Molecualr Symmetry
1 8 .000000 .000000 .117056
2 1 .000000 .755899 -.468224
3 1 .000000 -.755899 -.468224
------------------------------------------------------------
Rotational constraints (GHZ): 824.1771445 438.8077671 286.3496857
Isotopes: O-16,H-1,H-1
Standard basis: STO-4G (S, S=P, 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 262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
7 basis functions 28 primitive gaussians
5 alpha electrons 5 beta electrons
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
The smallest eigenvalue of hte overlap matrix is 3.412D-01
DipDrv: MaxL=4.
DipDrv: will hold 34 matrices at once.
PROJECTED INDO GUESS.
INITIAL GUESS ORBITAL SYMMETRIES.
OCCUPIED (A1)(A1)(B2)(A1(B1)
VIRTUAL (A1)(B2)
Alpha deviation from unit magnitude is 4.44D-16 for orbital 2.
Alpha deviation from orthogonality is 1.94D-16 for orbitals 4 2.
Warning! Cutoffs for single-point calculations will be used.
A Direct SCF calculation will be performed.
Using DIIS extrapolation.
Closed shell SCF:
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.
Two-electron integral symmetry used by symmetrizing Fock matrices.
Keep R1 integrals in memory in canonical form. NReq= 429938.
IEnd= 28546 IEndB= 28546 NGot= 2048000 MDV= 2027549
LenX=2027549
MinBra= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E=1 JSym2E=1.
Fock matrices symmeterized in FoFDir.
Convergence on energy, delta-E=4.12D-05
SCF DONE: E(RHF)= -75.4964937234 A.U. AFTER 4 CYCLES
CONVG= .7012D-03 -V/T = 2.0001
S**2 = .0000
KE= 7.549085547930D+01 PE=-1.985352953070D+01 EE=
3.834139149961D+01
Copying SCF densities to generalized density rwf, ISCF=0
IROHF=0.
********************************************
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 - -20.42898 -1.27700 -.62065 -.45816 -.39622
Alpha virt. eigenvalues - .59981 .73402
Molecular Orbital Coefficients
1 2 3 4 5
(A1)-O (A1)-O (B2)-O (A1)-O (B1)-O
EIGENVALUES -- 20.42898 -1.27700 -.62065 -.45816 -.39622
1 1 O 1S .99592 -.22414 .00000 -.09691 .00000
2 2S .01920 .83764 .00000 .53389 .00000
3 2PX .00000 .00000 .00000 .00000 1.00000
4 2PY .00000 .00000 .61052 .00000 .00000
5 2PZ -.00357 -.13022 .00000 .77784 .00000
6 2 H 1S -.00441 .15430 .44182 -.27809 .00000
7 3 H 1S -.00441 .15430 .44182 -.27809 .00000
6 7
(A1)-V (B2)-V
EIGENVALUES -- .59981 .73402
1 1 O 1S .12337 .00000
2 2S .88517 .00000
3 2PX .00000 .00000
4 2PY .00000 .98788
5 2PZ -.74145 .00000
6 2 H 1S -.80001 -.84070
7 3 H 1S -.80001 .84070
DENSITY MATRIX.
1 2 3 4 5
1 1 O 1S 2.10300
2 2S -.44074 1.97408
3 2PX .00000 .00000 2.00000
4 2PY .00000 .00000 .00000 .74547
5 2PZ -.09950 .61226 .00000 .00000 1.24400
6 2 H 1S -.02406 -.03861 .00000 .53948 -.47277
7 3 H 1S -.02406 -.03861 .00000 -.53948 -.47277
6 6
6 2 H 1S .59273
7 3 H 1S -.18809 .59273
Full Mulliken population analysis:
1 2 3 4 5
1 1 O 1S 2.10300
2 2S -.10199 1.97408
3 2PX .00000 .00000 2.00000
4 2PY .00000 .00000 .00000 .74547
5 2PZ .00000 .00000 .00000 .00000 1.24400
6 2 H 1S -.00133 -.01843 .00000 .16770 .11379
7 3 H 1S -.00133 -.01843 .00000 -.16770 .11379
6 6
6 2 H 1S 1S .59273
7 3 H 1S 1S -.04747 .59273
Gross orbital populations:
1
1 1 O 1S 1.99835
2 2S 1.83523
3 2PX 2.00000
4 2PY 1.08086
5 2PZ 1.47158
6 2 H 1S .80699
7 3 H 1S .80699
Condensed to atoms (all electrons):
1 2 3
1 O 7.862549 .261736 .261736
1 H .261736 .592726 -.047473
3 H .261736 -.047473 .592726
Total atomic chrges:
1
1 O -.386022
1 H .193011
3 H .193011
Sum of Milliken charges= .00000
Atomic charges with hydrogens summd into heavy atoms:
1
1 O .00000
1 H .00000
3 H .00000
Sum of Milliken charges= .00000
Electronic spacial extent: (au): = 17.7491
Charge= .0000 electrons
Dipole Moment (Debye):
X= .0000 Y= .0000 Z= -1.7634 Tot= 1.7634
Quadrupole Moment (Debye-Ang):
XX= -6.0801 YY= -4.3053 ZZ= -5.3664
XY= .0000 XZ= .0000 YZ= .0000
Octapole moment (Debye-Ang**2):
XXX= .0000 YYY= .0000 ZZZ= -.2251 XYY= .0000
XXY= .0000 XXZ= -.0089 XZZ= .0000 YZZ= .0000
YYZ= -.5756 XYZ= .0000
Hexadecapole moment (Debye-Ang**3):
XXXX= -3.2323 YYYY= -6.4280 ZZZZ= -4.8602 XXXY= .0000
XXXZ= .0000 YYYX= .0000 YYYZ= .0000 ZZZX= .0000
ZZZY= .0000 XXYY= -1.7655 XXZZ= -1.3841 YYZZ= -1.6675
XXYZ= .0000 YYXZ= .0000 ZZXY= .0000
N-N= 9.206554604692D+00 E-N=-1.985365895863D+02 KE= 7.549085547930D+01
Symmetery A1 KE= 6.746608229391D+01
Symmetery A2 KE= .000000000000D+00
Symmetery B1 KE= 5.063673585135D+00
Symmetery B2 KE= 2.961099600255D+00
1\1\GINC-UCHHPA\SP\RHF\STO=4G\H2O1\MCDTSAH\12-Jul-1994\0\\!HF/STO-4G
POP=FULL\\WATER MOLECULE\\0,1\O\H,1,0.956\H,1,0.956,2,104.5\\Version=H
P-PARisc-HPUX-G92RevE.1\State=1-A1\HF=-75.4964937\RMSD=7.012e-04\Dipole
=0.5485633,0.,0.4247431\PG=C02V{C2(O1),SGV(H2)]\\
Job cpu time: 0 days 0 hours 0 minutes 5.4 seconds.
File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 0
Normal termination of Gaussian 92.