Gaussian-input

#P

HF/STO-3G

pop=full

nosym

iop(6/7=3)

gfinput

formaldehyde HF/STO-3G
0 1
C1
O2 1
H3 1
H4 1

1.203
1.099
1.099

2
2

116.5
116.5

180.

Gaussian-output
The first part of the Gaussian output file states in considerable detail the contents of the license agreement:
Gaussian 98 is no public domain software!
Actual program output specific to a certain calculation starts with a statement of the program version, Gaussian
revision (here A.7), system software, and the current date. Subsequently the keywords used in the input file are
repeated together with other general settings:
*****************************************
Gaussian 98: SGI64-G98RevA.7 11-Apr-1999
20-Jun-2008
*****************************************
---------------------------------------------#p hf/sto-3g pop=full nosym iop(6/7=3) gfinput
----------------------------------------------

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.
1/38=1/1;
2/15=1,17=6,18=5/2;
3/11=9,24=10,25=1,30=1/1,2,3;
4//1;
5/5=2,32=1,38=4/2;
6/7=3,28=1/1;
99/5=1,9=1/99;
Leave Link
1 at Fri Jun 20 11:22:56 2008, MaxMem=

0 cpu:

0.4

In link101 the program reads 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.
(Enter /software/g98/g98/l101.exe)
----------formaldehyde HF/STO-3G
----------Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C
O
1
1.203
H
1
1.099
2
116.5
H
1
1.099
2
116.5
3
Leave Link 101 at Fri Jun 20 11:22:59 2008, MaxMem=

180.
0
6291456 cpu:

0.4

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.
(Enter /software/g98/g98/l202.exe)

-----------------------------------------------------------------------Z-MATRIX (ANGSTROMS AND DEGREES)

CD Cent Atom N1
Length/X
N2
Alpha/Y
N3
Beta/Z
J
-----------------------------------------------------------------------1
1 C
2
2 O
1
1.203000( 1)
3
3 H
1
1.099000( 2)
2 116.500( 4)
4
4 H
1
1.099000( 3)
2 116.500( 5)
3 180.000( 6)
0
-----------------------------------------------------------------------Z-Matrix orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
6
0
0.000000
0.000000
0.000000
2
8
0
0.000000
0.000000
1.203000
3
1
0
0.983533
0.000000
-0.490371
4
1
0
-0.983533
0.000000
-0.490371
--------------------------------------------------------------------Distance matrix (angstroms):
1
2
3
4
1 C
0.000000
2 O
1.203000
0.000000
3 H
1.099000
1.958276
0.000000
4 H
1.099000
1.958276
1.967066
0.000000
Interatomic angles:
O2-C1-H3=116.5
O2-C1-H4=116.5
H3-C1-H4=127.
Symmetry turned off by external request.
Stoichiometry
CH2O
Framework group C2V[C2(CO),SGV(H2)]
Deg. of freedom
3
Full point group
C2V
NOp
4
Rotational constants (GHZ):
259.1936534
40.3326047
34.9016318
Isotopes: C-12,O-16,H-1,H-1
Leave Link 202 at Fri Jun 20 11:23:00 2008, MaxMem=
6291456 cpu:

0.2

Link301 loads all components necessary for the actual quantum mechanical part of the calculation.
(Enter /software/g98/g98/l301.exe)
Standard basis: STO-3G (5D, 7F)
Basis set in the form of general basis input:
1 0
S
3 1.00
0.7161683735D+02 0.1543289673D+00
0.1304509632D+02 0.5353281423D+00
0.3530512160D+01 0.4446345422D+00
SP
3 1.00
0.2941249355D+01 -0.9996722919D-01 0.1559162750D+00
0.6834830964D+00 0.3995128261D+00 0.6076837186D+00
0.2222899159D+00 0.7001154689D+00 0.3919573931D+00
****
2 0
S
3 1.00
0.1307093214D+03 0.1543289673D+00
0.2380886605D+02 0.5353281423D+00
0.6443608313D+01 0.4446345422D+00
SP
3 1.00
0.5033151319D+01 -0.9996722919D-01 0.1559162750D+00
0.1169596125D+01 0.3995128261D+00 0.6076837186D+00
0.3803889600D+00 0.7001154689D+00 0.3919573931D+00
****
3 0
S
3 1.00
0.3425250914D+01 0.1543289673D+00
0.6239137298D+00 0.5353281423D+00
0.1688554040D+00 0.4446345422D+00
****
4 0
S
3 1.00
0.3425250914D+01 0.1543289673D+00
0.6239137298D+00 0.5353281423D+00
0.1688554040D+00 0.4446345422D+00

****
Integral buffers will be
131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned off.
12 basis functions
36 primitive gaussians
8 alpha electrons
8 beta electrons
nuclear repulsion energy
31.4850363560 Hartrees.
Leave Link 301 at Fri Jun 20 11:23:00 2008, MaxMem=
6291456 cpu:

0.4

Links 302-303 calculates a number of integrals necessary for the subsequent SCF (energy) calculation.
(Enter /software/g98/g98/l302.exe)
One-electron integrals computed using PRISM.
NBasis=
12 RedAO= T NBF=
12
NBsUse=
12 1.00D-04 NBFU=
12
Leave Link 302 at Fri Jun 20 11:23:02 2008, MaxMem=
(Enter /software/g98/g98/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Fri Jun 20 11:23:02 2008, MaxMem=

6291456 cpu:

1.0

6291456 cpu:

0.3

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.
(Enter /software/g98/g98/l401.exe)
Projected INDO Guess.
Leave Link 401 at Fri Jun 20 11:23:03 2008, MaxMem=

6291456 cpu:

0.7

Calculation of the HF/STO-3G 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) = -112.347731488 is the
energy of the system with respect to its nuclei and electrons at infinite separation. The energy is given in atomic
units (Hartree).
(Enter /software/g98/g98/l502.exe)
Warning! Cutoffs for single-point calculations used.
IExCor=
0 DFT=F Ex=HF Corr=None ScaHFX= 1.0000
ScaDFX= 0.0000 0.0000 0.0000 0.0000
IRadAn=
0 IRanWt=
-1 IRanGd=
0 ICorTp=0
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 not used.
Keep R1 integrals in memory in canonical form, NReq=
809121.
IEnd=
6026 IEndB=
6026 NGot=
6291456 MDV=
6287022
LenX=
6287022
Symmetry not used in FoFDir.
MinBra= 0 MaxBra= 1 Meth= 1.
IRaf=
0 NMat=
1 IRICut=
1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0.

Cycle
1 Pass 1 IDiag 1:
E=-0.143627410922995D+03
DIIS: error= 2.83D-01 at cycle
1.
T= 2843. Gap= 0.604 NK=0 IS=
1 IE=
NO(<0.9)=
0 NV(>0.1)=
0
RMSDP=2.52D-02 MaxDP=1.12D-01
Cycle
2 Pass 1 IDiag 1:
E=-0.143828737873674D+03 Delta-E=
DIIS: error= 1.30D-02 at cycle
2.
Coeff: 0.434D-01-0.104D+01
T= 2613. Gap= 0.653 NK=0 IS=
1 IE=
NO(<0.9)=
0 NV(>0.1)=
0
RMSDP=8.80D-03 MaxDP=4.08D-02
Cycle
3 Pass 1 IDiag 1:
E=-0.143831649809389D+03 Delta-E=

12
8.00e < EF 0.00e >EF

Err=1.7D-12

-0.201326950678

12
8.00e < EF 0.00e >EF

-0.002911935716

Err=0.0D+00

DIIS: error= 9.82D-03 at cycle

3.
Coeff: 0.160D-01-0.332D+00-0.684D+00
T= 2230. Gap= 0.639 NK=0 IS=
1 IE=
NO(<0.9)=
0 NV(>0.1)=
0
RMSDP=2.79D-03 MaxDP=1.89D-02

12
8.00e < EF 0.00e >EF

Cycle
4 Pass 1 IDiag 1:
E=-0.143832718093362D+03 Delta-E=
-0.001068283973
DIIS: error= 1.08D-03 at cycle
4.
Coeff:-0.672D-02 0.150D+00 0.136D+00-0.128D+01
T= 701. Gap= 0.642 NK=0 IS=
1 IE=
12
NO(<0.9)=
0 NV(>0.1)=
0
8.00e < EF 0.00e >EF
RMSDP=9.40D-04 MaxDP=4.78D-03

Err=0.0D+00

Err=0.0D+00

Cycle
5 Pass 1 IDiag 1:
E=-0.143832767843642D+03 Delta-E=
-0.000049750279
DIIS: error= 5.00D-04 at cycle
5.
Coeff: 0.397D-02-0.897D-01-0.112D+00 0.942D+00-0.174D+01
RMSDP=3.23D-04 MaxDP=1.55D-03
Convergence on energy, delta-E=4.98D-05
SCF Done: E(RHF) = -112.347731488
A.U. after
5 cycles
Convg =
0.3228D-03
-V/T = 2.0082
S**2
=
0.0000
KE= 1.114296996091D+02 PE=-3.279885120894D+02 EE= 7.272604463663D+01
Leave Link 502 at Fri Jun 20 11:23:04 2008, MaxMem=
6291456 cpu:

0.3

Selected information on the optimized wavefunction is printed along with a Mulliken population analysis in
link601.
(Enter /software/g98/g98/l601.exe)
Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Alpha occ. eigenvalues -- -20.30484 -11.12256 -1.34413 -0.79608 -0.65151
Alpha occ. eigenvalues --0.53693 -0.44632 -0.35151
Alpha virt. eigenvalues -0.29145
0.59472
0.78156
0.93176

1
2
3
4
5
6
7
8
9
10
11
12

1
2
3
4
5
6
7
8
9
10
11
12

Molecular Orbital Coefficients

1
2
O
O
EIGENVALUES --20.30484 -11.12256
1
C 1S
0.00054
0.99258
2S
-0.00763
0.03324
2PX
0.00000
0.00000
2PY
0.00000
0.00000
2PZ
-0.00642
0.00145
2
O 1S
0.99425
0.00012
2S
0.02627 -0.00610
2PX
0.00000
0.00000
2PY
0.00000
0.00000
2PZ
-0.00583
0.00174
3
H 1S
0.00035 -0.00654
4
H 1S
0.00035 -0.00654

EIGENVALUES -1
C 1S
2S
2PX
2PY
2PZ
2
O 1S
2S
2PX
2PY
2PZ
3
H 1S
4
H 1S

6
O
-0.53693
0.02335
-0.06815
0.00000
0.00000
-0.45451
-0.08926
0.47970
0.00000
0.00000
0.68156
0.16898
0.16898

7
O
-0.44632
0.00000
0.00000
0.00000
0.61550
0.00000
0.00000
0.00000
0.00000
0.66702
0.00000
0.00000
0.00000

11

12

3
O
-1.34413
-0.12568
0.28102
0.00000
0.00000
0.15951
-0.21795
0.75906
0.00000
0.00000
-0.17577
0.03270
0.03270

4
O
-0.79608
-0.18579
0.57977
0.00000
0.00000
-0.21066
0.10593
-0.46455
0.00000
0.00000
-0.18062
0.26474
0.26474

5
O
-0.65151
0.00000
0.00000
0.53040
0.00000
0.00000
0.00000
0.00000
0.42083
0.00000
0.00000
0.30049
-0.30049

8
O
-0.35151
0.00000
0.00000
-0.17492
0.00000
0.00000
0.00000
0.00000
0.88572
0.00000
0.00000
-0.34408
0.34408

9
V
0.29145
0.00000
0.00000
0.00000
0.81820
0.00000
0.00000
0.00000
0.00000
-0.77677
0.00000
0.00000
0.00000

10
V
0.59472
-0.18787
1.16975
0.00000
0.00000
-0.57221
0.00802
-0.02270
0.00000
0.00000
0.07860
-0.88989
-0.88989

1
2
3
4
5
6
7
8
9
10
11
12

EIGENVALUES -1
C 1S
2S
2PX
2PY
2PZ
2
O 1S
2S
2PX
2PY
2PZ
3
H 1S
4
H 1S

V
0.78156
0.00000
0.00000
1.19373
0.00000
0.00000
0.00000
0.00000
-0.30765
0.00000
0.00000
-0.86227
0.86227

V
0.93176
-0.13147
0.89649
0.00000
0.00000
1.08781
0.12070
-0.90814
0.00000
0.00000
0.95692
-0.04052
-0.04052

1
2.07215
-0.22327
0.00000
0.00000
0.01983
0.01256
-0.00787
0.00000
0.00000
0.14657
-0.11169
-0.11169

0.84183
0.00000
0.00000
-0.09247
-0.00266
-0.17824
0.00000
0.00000
-0.40093
0.30188
0.30188

0.62383
0.00000
0.00000
0.00000
0.00000
0.13656
0.00000
0.00000
0.43913
-0.43913

0.75768
0.00000
0.00000
0.00000
0.00000
0.82110
0.00000
0.00000
0.00000

0.55290
-0.04579
0.00146
0.00000
0.00000
-0.59945
-0.25474
-0.25474

2.04562
0.00000
0.00000
0.55453
-0.03412
-0.03412
12

1.92318
0.00000
0.00000
-0.35661
0.35661

0.88984
0.00000
0.00000
0.00000

1.05616
0.12318
0.12318

0.62383
0.00000
0.00000
0.00000
0.00000
0.02931
0.00000
0.00000
0.18242
0.18242
8

0.75768
0.00000
0.00000
0.00000
0.00000
0.17624
0.00000
0.00000
0.00000
9

0.55290
-0.00290
0.00065
0.00000
0.00000
0.18802
0.05276
0.05276
10

1.92318
0.00000
0.00000
-0.01626
-0.01626

0.88984
0.00000
0.00000
0.00000

1.05616
-0.00967
-0.00967

DENSITY MATRIX.
1
2
3
4
5
6
7
8
9
10
11
12

1S
2S
2PX
2PY
2PZ
1S
2S
2PX
2PY
2PZ
1S
1S

3
4

H
H

6 2
7
8
9
10
11 3
12 4

H
H

1S
2S
2PX
2PY
2PZ
1S
1S

11 3
12 4

H
H

1S
1S

6
2.11045
-0.46269
0.00000
0.00000
-0.09490
0.01237
0.01237
11
0.61689
-0.21787

1 1
2
3

1S
2S
2PX

1
1.99359
1.14385
1.01798

10

0.61689

Full Mulliken population analysis:

1
2
1 1
C 1S
2.07215
2
2S
-0.05545
0.84183
3
2PX
0.00000
0.00000
4
2PY
0.00000
0.00000
5
2PZ
0.00000
0.00000
6 2
O 1S
0.00000 -0.00010
7
2S
-0.00029 -0.06573
8
2PX
0.00000
0.00000
9
2PY
0.00000
0.00000
10
2PZ
-0.00919
0.13012
11 3
H 1S
-0.00681
0.14659
12 4
H 1S
-0.00681
0.14659
6
7
6 2
O 1S
2.11045
7
2S
-0.10952
2.04562
8
2PX
0.00000
0.00000
9
2PY
0.00000
0.00000
10
2PZ
0.00000
0.00000
11 3
H 1S
0.00007 -0.00282
12 4
H 1S
0.00007 -0.00282
11
12
11 3
H 1S
0.61689
12 4
H 1S
-0.02741
0.61689
Gross orbital populations:

4
5
6 2
7
8
9
10
11 3
12 4

H
H

2PY
2PZ
1S
2S
2PX
2PY
2PZ
1S
1S

0.93392
0.84419
1.99806
1.86509
1.91998
1.06608
1.34577
0.93575
0.93575

Condensed to atoms (all electrons):

1
2
3
4
1 C
4.737476
0.446136
0.374954
0.374954
2 O
0.446136
7.806215 -0.028683 -0.028683
3 H
0.374954 -0.028683
0.616886 -0.027410
4 H
0.374954 -0.028683 -0.027410
0.616886
Total atomic charges:
1
1 C
0.066480
2 O
-0.194985
3 H
0.064252
4 H
0.064252
Sum of Mulliken charges=
0.00000
Atomic charges with hydrogens summed into heavy atoms:
1
1 C
0.194985
2 O
-0.194985
3 H
0.000000
4 H
0.000000
Sum of Mulliken charges=
0.00000
Electronic spatial extent (au): <R**2>=
75.1285
Charge=
0.0000 electrons
Dipole moment (Debye):
X=
0.0000
Y=
0.0000
Z=
-1.4949 Tot=
1.4949
Quadrupole moment (Debye-Ang):
XX=
-10.2826
YY=
-10.4331
ZZ=
-13.1225
XY=
0.0000
XZ=
0.0000
YZ=
0.0000
Octapole moment (Debye-Ang**2):
XXX=
0.0000 YYY=
0.0000 ZZZ=
-16.9399 XYY=
0.0000
XXY=
0.0000 XXZ=
-5.2416 XZZ=
0.0000 YZZ=
0.0000
YYZ=
-4.0244 XYZ=
0.0000
Hexadecapole moment (Debye-Ang**3):
XXXX=
-14.8822 YYYY=
-6.9057 ZZZZ=
-52.8113 XXXY=
0.0000
XXXZ=
0.0000 YYYX=
0.0000 YYYZ=
0.0000 ZZZX=
0.0000
ZZZY=
0.0000 XXYY=
-3.9495 XXZZ=
-10.7312 YYZZ=
-8.6204
XXYZ=
0.0000 YYXZ=
0.0000 ZZXY=
0.0000
N-N= 3.148503635596D+01 E-N=-3.279865880233D+02 KE= 1.114296996091D+02
Leave Link 601 at Fri Jun 20 11:23:05 2008, MaxMem=
6291456 cpu:

0.4

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.

(Enter /software/g98/g98/l9999.exe)
Test job not archived.
1\1\GINC-PAULING\SP\RHF\STO-3G\C1H2O1\ABDULLAH\20-Jun-2008\0\\#P HF/ST
O-3G POP=FULL NOSYM IOP(6/7=3) GFINPUT\\formaldehyd\\0,1\C\O,1,1.203\H
,1,1.099,2,116.5\H,1,1.099,2,116.5,3,180.,0\\Version=SGI64-G98RevA.7\H
F=-112.3477315\RMSD=3.228e-04\Dipole=0.,0.,-0.5881397\PG=C02V [C2(C1O1
),SGV(H2)]\\@

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

THE POLHOLDE ROLLS WITHOUT SLIPPING ON THE HERPOLHOLDE LYING IN

THE INVARIABLE PLANE.
H.GOLDSTEIN, "CLASSICAL MECHANICS", PG 161
Job cpu time: 0 days 0 hours 0 minutes 5.5 seconds.
File lengths (MBytes): RWF=
11 Int=
0 D2E=
0 Chk=
8 Scr=
Normal termination of Gaussian 98.