Cite this work as:
Gaussian 98, Revision A.6,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery,
Jr.,
R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam,
A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi,
V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo,
S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui,
K. Morokuma, D. K. Malick, A. D. Rabuck, K. Raghavachari,
J. B. Foresman, J. Cioslowski, J. V. Ortiz, B. B. Stefanov, G.
Liu,
A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R. L. Martin,
D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara,
C. Gonzalez, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen,
M. W. Wong, J. L. Andres, C. Gonzalez, M. Head-Gordon,
E. S. Replogle, and J. A. Pople,
Gaussian, Inc., Pittsburgh PA, 1998.
***************************************
Gaussian 98: SGI-G98RevA.6 19-Oct-1998
28-Apr-2000
***************************************
%chk=h2.chk
--------------
#am1 fopt freq
--------------
1/14=-1,18=50,19=11,26=3,38=1/1,3;
2/9=110,14=103,17=6,18=5/2;
3/5=2,11=9,12=1,25=1,30=1/1;
4/5=3,11=1,20=5,22=1,24=1,35=1/1,2;
6/7=2,8=2,9=2,10=2/1;
7//16;
1/14=-1,18=50,19=11/3(1);
99//99;
2/9=110/2;
3/5=2,11=9,12=1,25=1,30=1/1;
4/5=5,11=1,16=2,20=5,22=1,24=1,35=1/1,2;
7//16;
1/14=-1,18=50,19=11/3(-4);
2/9=110/2;
6/7=2,8=2,9=2,10=2/1;
99//99;
--------------------------------------
H2 optimization and frequency analysis
--------------------------------------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
H
H
1 B1
Variables:
B1
1.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
------------------------
-------------------------
! Name Definition
Value Derivative
Info.
!
-----------------------------------------------------------------------------
! R1 R(1,2)
1.
estimate D2E/DX2
!
-----------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
Number of steps in this run= 20 maximum allowed number
of steps= 100.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic
Atomic
Coordinates (Angstroms)
Number Number
Type
X Y
Z
---------------------------------------------------------------------
1
1
0 0.000000
0.000000 0.000000
2
1
0 0.000000
0.000000 1.000000
---------------------------------------------------------------------
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group
D*H NOp 8
Largest Abelian subgroup
D2H NOp 8
Largest concise Abelian subgroup C2
NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic
Atomic
Coordinates (Angstroms)
Number Number
Type
X Y
Z
---------------------------------------------------------------------
1
1
0 0.000000
0.000000 0.500000
2
1
0 0.000000
0.000000 -0.500000
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000
1002.9103340 1002.9103340
Isotopes: H-1,H-1
Standard basis: VSTO-3G (5D, 7F)
There are 1 symmetry adapted basis functions
of AG symmetry.
There are 0 symmetry adapted basis functions
of B1G symmetry.
There are 0 symmetry adapted basis functions
of B2G symmetry.
There are 0 symmetry adapted basis functions
of B3G symmetry.
There are 0 symmetry adapted basis functions
of AU symmetry.
There are 1 symmetry adapted basis functions
of B1U symmetry.
There are 0 symmetry adapted basis functions
of B2U symmetry.
There are 0 symmetry adapted basis functions
of B3U symmetry.
Crude estimate of integral set expansion from redundant integrals=1.000.
Integral buffers will be 262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
2 basis functions
6 primitive gaussians
1 alpha electrons
1 beta electrons
nuclear repulsion energy
0.5291772490 Hartrees.
Simple Huckel Guess.
Initial guess orbital symmetries:
Occupied (SGG)
Virtual (SGU)
RHF-AM1 calculation of energy and first derivatives.
MO and density RWFs will be updated.
Closed-shell calculation:
1 occupied levels.
NNHCO= 0.
References:
H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909
(1985)
Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00
It= 1 PL= 5.00D-01 DiagD=T ESCF= 122.146266
Diff= 7.88D+00 RMSDP= 1.00D+00.
It= 2 PL= 6.66D-16 DiagD=T ESCF=
9.801704 Diff=-1.12D+01 RMSDP= 4.58D-16.
It= 3 PL= 0.00D+00 DiagD=F ESCF=
9.801704 Diff=-1.48D-14 RMSDP= 0.00D+00.
It= 4 PL= 0.00D+00 DiagD=F ESCF=
9.801704 Diff= 0.00D+00 RMSDP= 0.00D+00.
Energy= 0.036021299493 NIter= 5.
Dipole moment= 0.000000 0.000000 0.000000
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital Symmetries:
Occupied (SGG)
Virtual (SGU)
The electronic state is 1-SGG.
Alpha occ. eigenvalues -- -0.47725
Alpha virt. eigenvalues -- 0.11177
Condensed to
atoms (all electrons):
1 2
1 H 0.657178 0.342822
2 H 0.342822 0.657178
Total atomic charges:
1
1 H 0.000000
2 H 0.000000
Sum of Mulliken charges= 0.00000
Atomic charges with hydrogens summed into heavy atoms:
1
1 H 0.000000
2 H 0.000000
Sum of Mulliken charges= 0.00000
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic
Forces (Hartrees/Bohr)
Number Number
X
Y
Z
-------------------------------------------------------------------
1
1 0.000000000
0.000000000 0.114297180
2
1 0.000000000
0.000000000 -0.114297180
-------------------------------------------------------------------
Cartesian Forces: Max 0.114297180
RMS 0.065989508
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.114297180
RMS 0.114297180
Search for a local minimum.
Step number 1 out of a maximum of 20
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Swaping is turned off.
Second derivative matrix not updated -- first step.
RFO step: Lambda= 2.77254848D-02.
Linear search not attempted -- option 19 set.
Maximum step size ( 0.300) exceeded in Quadratic
search.
-- Step size scaled by 0.505
Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)=
0.10000000
Iteration 2 RMS(Cart)= 0.07071068 RMS(Int)=
0.00000000
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)=
0.00000000
Variable Old X
-DE/DX Delta X Delta X Delta X
New X
(Linear) (Quad) (Total)
R1 1.88973
-0.11430 0.00000 -0.30000 -0.30000
1.58973
Item
Value Threshold Converged?
Maximum Force
0.114297 0.000450 NO
RMS Force
0.114297 0.000300 NO
Maximum Displacement 0.150000
0.001800 NO
RMS Displacement
0.212132 0.001200 NO
Predicted change in Energy=-8.032406D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic
Atomic
Coordinates (Angstroms)
Number Number
Type
X Y
Z
---------------------------------------------------------------------
1
1
0 0.000000
0.000000 -0.420623
2
1
0 0.000000
0.000000 0.420623
---------------------------------------------------------------------
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group
D*H NOp 8
Largest Abelian subgroup
D2H NOp 8
Largest concise Abelian subgroup C2
NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic
Atomic
Coordinates (Angstroms)
Number Number
Type
X Y
Z
---------------------------------------------------------------------
1
1
0 0.000000
0.000000 0.420623
2
1
0 0.000000
0.000000 -0.420623
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000
1417.1480702 1417.1480702
Isotopes: H-1,H-1
Standard basis: VSTO-3G (5D, 7F)
There are 1 symmetry adapted basis functions
of AG symmetry.
There are 0 symmetry adapted basis functions
of B1G symmetry.
There are 0 symmetry adapted basis functions
of B2G symmetry.
There are 0 symmetry adapted basis functions
of B3G symmetry.
There are 0 symmetry adapted basis functions
of AU symmetry.
There are 1 symmetry adapted basis functions
of B1U symmetry.
There are 0 symmetry adapted basis functions
of B2U symmetry.
There are 0 symmetry adapted basis functions
of B3U symmetry.
Crude estimate of integral set expansion from redundant integrals=1.000.
Integral buffers will be 262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
2 basis functions
6 primitive gaussians
1 alpha electrons
1 beta electrons
nuclear repulsion energy
0.6290392226 Hartrees.
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (SGG)
Virtual (SGU)
RHF-AM1 calculation of energy and first derivatives.
MO and density RWFs will be updated.
Closed-shell calculation:
1 occupied levels.
NNHCO= 0.
References:
H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909
(1985)
Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00
It= 1 PL= 5.00D-01 DiagD=T ESCF=
1.590453 Diff=-4.18D+00 RMSDP= 1.00D+00.
It= 2 PL= 5.55D-16 DiagD=T ESCF=
1.590453 Diff= 1.48D-14 RMSDP= 3.64D-16.
It= 3 PL= 0.00D+00 DiagD=F ESCF=
1.590453 Diff= 0.00D+00 RMSDP= 0.00D+00.
It= 4 PL= 0.00D+00 DiagD=F ESCF=
1.590453 Diff= 0.00D+00 RMSDP= 0.00D+00.
Energy= 0.005844920959 NIter= 5.
Dipole moment= 0.000000 0.000000 0.000000
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic
Forces (Hartrees/Bohr)
Number Number
X
Y
Z
-------------------------------------------------------------------
1
1 0.000000000
0.000000000 0.081054966
2
1 0.000000000
0.000000000 -0.081054966
-------------------------------------------------------------------
Cartesian Forces: Max 0.081054966
RMS 0.046797106
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Use GDIIS/GDPIS optimizer.
Internal Forces: Max 0.081054966
RMS 0.081054966
Search for a local minimum.
Step number 2 out of a maximum of 20
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Swaping is turned off.
2 1 -0.6092148E-02 0.6092148E-02
1.000000
Update second derivatives using information from points
1 2
Trust test= 3.76D+00 RLast= 3.00D-01 DXMaxT set to 4.24D-01
RFO step: Lambda= 2.20180035D-02.
Cut down GDIIS permanently because of the redundancy. E 1
Maximum step size ( 0.424) exceeded in Quadratic
search.
-- Step size scaled by 0.638
Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)=
0.22426407
Iteration 2 RMS(Cart)= 0.14142136 RMS(Int)=
0.02426407
Iteration 3 RMS(Cart)= 0.01715729 RMS(Int)=
0.00000000
Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)=
0.00000000
Variable Old X
-DE/DX Delta X Delta X Delta X
New X
(DIIS) (GDIIS) (Total)
R1 1.58973
-0.08105 0.00000 -0.42426 -0.42426
1.16546
Item
Value Threshold Converged?
Maximum Force
0.081055 0.000450 NO
RMS Force
0.081055 0.000300 NO
Maximum Displacement 0.212132
0.001800 NO
RMS Displacement
0.300000 0.001200 NO
Predicted change in Energy=-9.972664D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic
Atomic
Coordinates (Angstroms)
Number Number
Type
X Y
Z
---------------------------------------------------------------------
1
1
0 0.000000
0.000000 -0.308368
2
1
0 0.000000
0.000000 0.308368
---------------------------------------------------------------------
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group
D*H NOp 8
Largest Abelian subgroup
D2H NOp 8
Largest concise Abelian subgroup C2
NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic
Atomic
Coordinates (Angstroms)
Number Number
Type
X Y
Z
---------------------------------------------------------------------
1
1
0 0.000000
0.000000 0.308368
2
1
0 0.000000
0.000000 -0.308368
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000
2636.7175013 2636.7175013
Isotopes: H-1,H-1
Standard basis: VSTO-3G (5D, 7F)
There are 1 symmetry adapted basis functions
of AG symmetry.
There are 0 symmetry adapted basis functions
of B1G symmetry.
There are 0 symmetry adapted basis functions
of B2G symmetry.
There are 0 symmetry adapted basis functions
of B3G symmetry.
There are 0 symmetry adapted basis functions
of AU symmetry.
There are 1 symmetry adapted basis functions
of B1U symmetry.
There are 0 symmetry adapted basis functions
of B2U symmetry.
There are 0 symmetry adapted basis functions
of B3U symmetry.
Crude estimate of integral set expansion from redundant integrals=1.000.
Integral buffers will be 262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
2 basis functions
6 primitive gaussians
1 alpha electrons
1 beta electrons
nuclear repulsion energy
0.8580288922 Hartrees.
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (SGG)
Virtual (SGU)
RHF-AM1 calculation of energy and first derivatives.
MO and density RWFs will be updated.
Closed-shell calculation:
1 occupied levels.
NNHCO= 0.
References:
H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909
(1985)
Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00
It= 1 PL= 5.00D-01 DiagD=T ESCF=
-1.573366 Diff=-4.49D+00 RMSDP= 1.00D+00.
It= 2 PL= 0.00D+00 DiagD=T ESCF=
-1.573366 Diff= 0.00D+00 RMSDP= 0.00D+00.
It= 3 PL= 0.00D+00 DiagD=F ESCF=
-1.573366 Diff= 0.00D+00 RMSDP= 0.00D+00.
It= 4 PL= 0.00D+00 DiagD=F ESCF=
-1.573366 Diff= 0.00D+00 RMSDP= 0.00D+00.
Energy= -0.005782125393 NIter= 5.
Dipole moment= 0.000000 0.000000 0.000000
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic
Forces (Hartrees/Bohr)
Number Number
X
Y
Z
-------------------------------------------------------------------
1
1 0.000000000
0.000000000 -0.045466871
2
1 0.000000000
0.000000000 0.045466871
-------------------------------------------------------------------
Cartesian Forces: Max 0.045466871
RMS 0.026250310
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Use GDIIS/GDPIS optimizer.
Internal Forces: Max 0.045466871
RMS 0.045466871
Search for a local minimum.
Step number 3 out of a maximum of 20
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Swaping is turned off.
2 1 0.3373334E-01 0.3373334E-01
1.000000
Update second derivatives using information from points
2 3
Trust test= 1.17D+00 RLast= 4.24D-01 DXMaxT set to 6.00D-01
RFO step: Lambda= 2.81669038D-03.
Cut down GDIIS permanently because of the redundancy. E 1
Iteration 1 RMS(Cart)= 0.10730122 RMS(Int)=
0.00000000
Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)=
0.00000000
Variable Old X
-DE/DX Delta X Delta X Delta X
New X
(DIIS) (GDIIS) (Total)
R1 1.16546
0.04547 0.00000 0.15175 0.15175
1.31721
Item
Value Threshold Converged?
Maximum Force
0.045467 0.000450 NO
RMS Force
0.045467 0.000300 NO
Maximum Displacement 0.075873
0.001800 NO
RMS Displacement
0.107301 0.001200 NO
Predicted change in Energy=-3.433512D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic
Atomic
Coordinates (Angstroms)
Number Number
Type
X Y
Z
---------------------------------------------------------------------
1
1
0 0.000000
0.000000 -0.348518
2
1
0 0.000000
0.000000 0.348518
---------------------------------------------------------------------
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group
D*H NOp 8
Largest Abelian subgroup
D2H NOp 8
Largest concise Abelian subgroup C2
NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic
Atomic
Coordinates (Angstroms)
Number Number
Type
X Y
Z
---------------------------------------------------------------------
1
1
0 0.000000
0.000000 0.348518
2
1
0 0.000000
0.000000 -0.348518
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000
2064.1942073 2064.1942073
Isotopes: H-1,H-1
Standard basis: VSTO-3G (5D, 7F)
There are 1 symmetry adapted basis functions
of AG symmetry.
There are 0 symmetry adapted basis functions
of B1G symmetry.
There are 0 symmetry adapted basis functions
of B2G symmetry.
There are 0 symmetry adapted basis functions
of B3G symmetry.
There are 0 symmetry adapted basis functions
of AU symmetry.
There are 1 symmetry adapted basis functions
of B1U symmetry.
There are 0 symmetry adapted basis functions
of B2U symmetry.
There are 0 symmetry adapted basis functions
of B3U symmetry.
Crude estimate of integral set expansion from redundant integrals=1.000.
Integral buffers will be 262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
2 basis functions
6 primitive gaussians
1 alpha electrons
1 beta electrons
nuclear repulsion energy
0.7591811015 Hartrees.
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (SGG)
Virtual (SGU)
RHF-AM1 calculation of energy and first derivatives.
MO and density RWFs will be updated.
Closed-shell calculation:
1 occupied levels.
NNHCO= 0.
References:
H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909
(1985)
Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00
It= 1 PL= 5.00D-01 DiagD=T ESCF=
-2.176624 Diff=-4.55D+00 RMSDP= 1.00D+00.
It= 2 PL= 0.00D+00 DiagD=T ESCF=
-2.176624 Diff= 9.86D-15 RMSDP= 0.00D+00.
It= 3 PL= 0.00D+00 DiagD=F ESCF=
-2.176624 Diff= 0.00D+00 RMSDP= 0.00D+00.
It= 4 PL= 0.00D+00 DiagD=F ESCF=
-2.176624 Diff= 0.00D+00 RMSDP= 0.00D+00.
Energy= -0.007999100713 NIter= 5.
Dipole moment= 0.000000 0.000000 0.000000
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic
Forces (Hartrees/Bohr)
Number Number
X
Y
Z
-------------------------------------------------------------------
1
1 0.000000000
0.000000000 0.013358095
2
1 0.000000000
0.000000000 -0.013358095
-------------------------------------------------------------------
Cartesian Forces: Max 0.013358095
RMS 0.007712300
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Use GDIIS/GDPIS optimizer.
Internal Forces: Max 0.013358095
RMS 0.013358095
Search for a local minimum.
Step number 4 out of a maximum of 20
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Swaping is turned off.
2 1 0.2059479E-02 0.2059479E-02
1.000000
Update second derivatives using information from points
3 4
Trust test= 6.46D-01 RLast= 1.52D-01 DXMaxT set to 6.00D-01
RFO step: Lambda= 1.87873778D-04.
DIIS coeff's:nan
nan
Cosine: 1.000 > 0.866
Length:nan
GDIIS step was calculated using 2 of the last 2 vectors.
Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)=nan
Variable Old X
-DE/DX Delta X Delta X Delta X
New X
(DIIS) (GDIIS) (Total)
R1 1.31721
-0.01336nan nan
0.00000 1.31721
Item
Value Threshold Converged?
Maximum Force
0.013358 0.000450 NO
RMS Force
0.013358 0.000300 NO
Maximum Displacement 0.000000
0.001800 YES
RMS Displacement
0.000000 0.001200 YES
Predicted change in Energy= 0.000000D+00
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic
Atomic
Coordinates (Angstroms)
Number Number
Type
X Y
Z
---------------------------------------------------------------------
1
1
0 0.000000
0.000000 -0.348518
2
1
0 0.000000
0.000000 0.348518
---------------------------------------------------------------------
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group
D*H NOp 8
Largest Abelian subgroup
D2H NOp 8
Largest concise Abelian subgroup C2
NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic
Atomic
Coordinates (Angstroms)
Number Number
Type
X Y
Z
---------------------------------------------------------------------
1
1
0 0.000000
0.000000 0.348518
2
1
0 0.000000
0.000000 -0.348518
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000
2064.1942073 2064.1942073
Isotopes: H-1,H-1
Standard basis: VSTO-3G (5D, 7F)
There are 1 symmetry adapted basis functions
of AG symmetry.
There are 0 symmetry adapted basis functions
of B1G symmetry.
There are 0 symmetry adapted basis functions
of B2G symmetry.
There are 0 symmetry adapted basis functions
of B3G symmetry.
There are 0 symmetry adapted basis functions
of AU symmetry.
There are 1 symmetry adapted basis functions
of B1U symmetry.
There are 0 symmetry adapted basis functions
of B2U symmetry.
There are 0 symmetry adapted basis functions
of B3U symmetry.
Crude estimate of integral set expansion from redundant integrals=1.000.
Integral buffers will be 262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
2 basis functions
6 primitive gaussians
1 alpha electrons
1 beta electrons
nuclear repulsion energy
0.7591811015 Hartrees.
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (SGG)
Virtual (SGU)
RHF-AM1 calculation of energy and first derivatives.
MO and density RWFs will be updated.
Closed-shell calculation:
1 occupied levels.
NNHCO= 0.
References:
H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909
(1985)
Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00
It= 1 PL= 5.00D-01 DiagD=T ESCF=
-2.176624 Diff=-4.55D+00 RMSDP= 1.00D+00.
It= 2 PL= 0.00D+00 DiagD=T ESCF=
-2.176624 Diff= 9.86D-15 RMSDP= 0.00D+00.
It= 3 PL= 0.00D+00 DiagD=F ESCF=
-2.176624 Diff= 0.00D+00 RMSDP= 0.00D+00.
It= 4 PL= 0.00D+00 DiagD=F ESCF=
-2.176624 Diff= 0.00D+00 RMSDP= 0.00D+00.
Energy= -0.007999100713 NIter= 5.
Dipole moment= 0.000000 0.000000 0.000000
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic
Forces (Hartrees/Bohr)
Number Number
X
Y
Z
-------------------------------------------------------------------
1
1 0.000000000
0.000000000 0.013358095
2
1 0.000000000
0.000000000 -0.013358095
-------------------------------------------------------------------
Cartesian Forces: Max 0.013358095
RMS 0.007712300
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Use GDIIS/GDPIS optimizer.
Internal Forces: Max 0.013358095
RMS 0.013358095
Search for a local minimum.
Step number 5 out of a maximum of 20
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Swaping is turned off.
Update second derivatives using information from points
5
Trust test= 0.00D+00 RLast= 0.00D+00 DXMaxT set to 6.00D-01
RFO step: Lambda= 1.87873778D-04.
DIIS coeff's: 1.00000
0.00000
Cosine: 1.000 > 0.866
Length: 1.000
GDIIS step was calculated using 2 of the last 2 vectors.
Iteration 1 RMS(Cart)= 0.02436028 RMS(Int)=
0.00000000
Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)=
0.00000000
Variable Old X
-DE/DX Delta X Delta X Delta X
New X
(DIIS) (GDIIS) (Total)
R1 1.31721
-0.01336 0.00000 -0.03445 -0.03445
1.28276
Item
Value Threshold Converged?
Maximum Force
0.013358 0.000450 NO
RMS Force
0.013358 0.000300 NO
Maximum Displacement 0.017225
0.001800 NO
RMS Displacement
0.024360 0.001200 NO
Predicted change in Energy=-2.300417D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic
Atomic
Coordinates (Angstroms)
Number Number
Type
X Y
Z
---------------------------------------------------------------------
1
1
0 0.000000
0.000000 -0.339403
2
1
0 0.000000
0.000000 0.339403
---------------------------------------------------------------------
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group
D*H NOp 8
Largest Abelian subgroup
D2H NOp 8
Largest concise Abelian subgroup C2
NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic
Atomic
Coordinates (Angstroms)
Number Number
Type
X Y
Z
---------------------------------------------------------------------
1
1
0 0.000000
0.000000 0.339403
2
1
0 0.000000
0.000000 -0.339403
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000
2176.5579247 2176.5579247
Isotopes: H-1,H-1
Standard basis: VSTO-3G (5D, 7F)
There are 1 symmetry adapted basis functions
of AG symmetry.
There are 0 symmetry adapted basis functions
of B1G symmetry.
There are 0 symmetry adapted basis functions
of B2G symmetry.
There are 0 symmetry adapted basis functions
of B3G symmetry.
There are 0 symmetry adapted basis functions
of AU symmetry.
There are 1 symmetry adapted basis functions
of B1U symmetry.
There are 0 symmetry adapted basis functions
of B2U symmetry.
There are 0 symmetry adapted basis functions
of B3U symmetry.
Crude estimate of integral set expansion from redundant integrals=1.000.
Integral buffers will be 262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
2 basis functions
6 primitive gaussians
1 alpha electrons
1 beta electrons
nuclear repulsion energy
0.7795701937 Hartrees.
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (SGG)
Virtual (SGU)
RHF-AM1 calculation of energy and first derivatives.
MO and density RWFs will be updated.
Closed-shell calculation:
1 occupied levels.
NNHCO= 0.
References:
H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909
(1985)
Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00
It= 1 PL= 5.00D-01 DiagD=T ESCF=
-2.246913 Diff=-4.56D+00 RMSDP= 1.00D+00.
It= 2 PL= 6.66D-16 DiagD=T ESCF=
-2.246913 Diff= 2.46D-14 RMSDP= 3.81D-16.
It= 3 PL= 0.00D+00 DiagD=F ESCF=
-2.246913 Diff=-9.86D-15 RMSDP= 0.00D+00.
It= 4 PL= 0.00D+00 DiagD=F ESCF=
-2.246913 Diff= 0.00D+00 RMSDP= 0.00D+00.
Energy= -0.008257413393 NIter= 5.
Dipole moment= 0.000000 0.000000 0.000000
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic
Forces (Hartrees/Bohr)
Number Number
X
Y
Z
-------------------------------------------------------------------
1
1 0.000000000
0.000000000 0.001499332
2
1 0.000000000
0.000000000 -0.001499332
-------------------------------------------------------------------
Cartesian Forces: Max 0.001499332
RMS 0.000865640
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Use GDIIS/GDPIS optimizer.
Internal Forces: Max 0.001499332
RMS 0.001499332
Search for a local minimum.
Step number 6 out of a maximum of 20
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Swaping is turned off.
2 1 -0.5154145E-04 0.5154145E-04
1.000000
Update second derivatives using information from points
5 6
Trust test= 1.12D+00 RLast= 3.45D-02 DXMaxT set to 6.00D-01
RFO step: Lambda= 2.66609839D-06.
Cut down GDIIS permanently because of the redundancy. E 1
Iteration 1 RMS(Cart)= 0.00307992 RMS(Int)=
0.00000000
Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)=
0.00000000
Variable Old X
-DE/DX Delta X Delta X Delta X
New X
(DIIS) (GDIIS) (Total)
R1 1.28276
-0.00150 0.00000 -0.00436 -0.00436
1.27840
Item
Value Threshold Converged?
Maximum Force
0.001499 0.000450 NO
RMS Force
0.001499 0.000300 NO
Maximum Displacement 0.002178
0.001800 NO
RMS Displacement
0.003080 0.001200 NO
Predicted change in Energy=-3.265278D-06
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic
Atomic
Coordinates (Angstroms)
Number Number
Type
X Y
Z
---------------------------------------------------------------------
1
1
0 0.000000
0.000000 -0.338251
2
1
0 0.000000
0.000000 0.338251
---------------------------------------------------------------------
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group
D*H NOp 8
Largest Abelian subgroup
D2H NOp 8
Largest concise Abelian subgroup C2
NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic
Atomic
Coordinates (Angstroms)
Number Number
Type
X Y
Z
---------------------------------------------------------------------
1
1
0 0.000000
0.000000 0.338251
2
1
0 0.000000
0.000000 -0.338251
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000
2191.4147441 2191.4147441
Isotopes: H-1,H-1
Standard basis: VSTO-3G (5D, 7F)
There are 1 symmetry adapted basis functions
of AG symmetry.
There are 0 symmetry adapted basis functions
of B1G symmetry.
There are 0 symmetry adapted basis functions
of B2G symmetry.
There are 0 symmetry adapted basis functions
of B3G symmetry.
There are 0 symmetry adapted basis functions
of AU symmetry.
There are 1 symmetry adapted basis functions
of B1U symmetry.
There are 0 symmetry adapted basis functions
of B2U symmetry.
There are 0 symmetry adapted basis functions
of B3U symmetry.
Crude estimate of integral set expansion from redundant integrals=1.000.
Integral buffers will be 262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
2 basis functions
6 primitive gaussians
1 alpha electrons
1 beta electrons
nuclear repulsion energy
0.7822262766 Hartrees.
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (SGG)
Virtual (SGU)
RHF-AM1 calculation of energy and first derivatives.
MO and density RWFs will be updated.
Closed-shell calculation:
1 occupied levels.
NNHCO= 0.
References:
H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909
(1985)
Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00
It= 1 PL= 5.00D-01 DiagD=T ESCF=
-2.247767 Diff=-4.56D+00 RMSDP= 1.00D+00.
It= 2 PL= 4.44D-16 DiagD=T ESCF=
-2.247767 Diff= 1.48D-14 RMSDP= 2.72D-16.
It= 3 PL= 0.00D+00 DiagD=F ESCF=
-2.247767 Diff= 0.00D+00 RMSDP= 0.00D+00.
It= 4 PL= 0.00D+00 DiagD=F ESCF=
-2.247767 Diff= 0.00D+00 RMSDP= 0.00D+00.
Energy= -0.008260553472 NIter= 5.
Dipole moment= 0.000000 0.000000 0.000000
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic
Forces (Hartrees/Bohr)
Number Number
X
Y
Z
-------------------------------------------------------------------
1
1 0.000000000
0.000000000 -0.000059763
2
1 0.000000000
0.000000000 0.000059763
-------------------------------------------------------------------
Cartesian Forces: Max 0.000059763
RMS 0.000034504
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Use GDIIS/GDPIS optimizer.
Internal Forces: Max 0.000059763
RMS 0.000059763
Search for a local minimum.
Step number 7 out of a maximum of 20
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Swaping is turned off.
2 1 0.2603330E-06 0.2603330E-06
1.000000
Update second derivatives using information from points
6 7
Trust test= 9.62D-01 RLast= 4.36D-03 DXMaxT set to 6.00D-01
RFO step: Lambda= 4.07353849D-09.
Cut down GDIIS permanently because of the redundancy. E 1
Iteration 1 RMS(Cart)= 0.00011806 RMS(Int)=
0.00000000
Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)=
0.00000000
Variable Old X
-DE/DX Delta X Delta X Delta X
New X
(DIIS) (GDIIS) (Total)
R1 1.27840
0.00006 0.00000 0.00017 0.00017
1.27857
Item
Value Threshold Converged?
Maximum Force
0.000060 0.000450 YES
RMS Force
0.000060 0.000300 YES
Maximum Displacement 0.000083
0.001800 YES
RMS Displacement
0.000118 0.001200 YES
Predicted change in Energy=-4.989045D-09
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
------------------------
-------------------------
! Name Definition
Value Derivative
Info.
!
-----------------------------------------------------------------------------
! R1 R(1,2)
0.6765 -DE/DX =
0.0001 !
-----------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic
Atomic
Coordinates (Angstroms)
Number Number
Type
X Y
Z
---------------------------------------------------------------------
1
1
0 0.000000
0.000000 -0.338251
2
1
0 0.000000
0.000000 0.338251
---------------------------------------------------------------------
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group
D*H NOp 8
Largest Abelian subgroup
D2H NOp 8
Largest concise Abelian subgroup C2
NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic
Atomic
Coordinates (Angstroms)
Number Number
Type
X Y
Z
---------------------------------------------------------------------
1
1
0 0.000000
0.000000 0.338251
2
1
0 0.000000
0.000000 -0.338251
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000
2191.4147441 2191.4147441
Isotopes: H-1,H-1
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital Symmetries:
Occupied (SGG)
Virtual (SGU)
The electronic state is 1-SGG.
Alpha occ. eigenvalues -- -0.54819
Alpha virt. eigenvalues -- 0.18272
Condensed to
atoms (all electrons):
1 2
1 H 0.581424 0.418576
2 H 0.418576 0.581424
Total atomic charges:
1
1 H 0.000000
2 H 0.000000
Sum of Mulliken charges= 0.00000
Atomic charges with hydrogens summed into heavy atoms:
1
1 H 0.000000
2 H 0.000000
Sum of Mulliken charges= 0.00000
Final structure in terms of initial Z-matrix:
H
H,1,B1
Variables:
B1=0.6765015
1\1\GINC-TEA\FOpt\RAM1\ZDO\H2\AXEL\28-Apr-2000\0\\#AM1 FOPT FREQ\\H2
o
ptimization and frequency analysis\\0,1\H,0.,0.,-0.3382507497\H,0.,0.,
0.3382507497\\Version=SGI-G98RevA.6\State=1-SGG\HF=-0.0082606\RMSD=0.0
00e+00\RMSF=3.450e-05\Dipole=0.,0.,0.\PG=D*H [C*(H1.H1)]\\@
Democracy is the recurrent suspicion that more than half of the
people
are right more than half of the time.
-- E. B. White
Job cpu time: 0 days 0 hours 0 minutes
8.6 seconds.
File lengths (MBytes): RWF= 10 Int=
0 D2E= 0 Chk= 5 Scr=
1
Normal termination of Gaussian 98.
Link1: Proceeding to internal job step number 2.
-------------------------------------------
#N Geom=AllCheck Guess=TCheck RAM1/ZDO Freq
-------------------------------------------
1/10=4,29=7,30=1,38=1/1,3;
2/14=103/2;
3/5=2,11=1,12=1,25=1,30=1/1;
4/5=101,7=1,11=1,20=5,22=2,24=1,35=1/1,2;
6/7=2,8=2,9=2,10=2/1;
7/8=1,25=1/16;
1/10=4,30=1/3;
99//99;
--------------------------------------
H2 optimization and frequency analysis
--------------------------------------
Redundant internal coordinates taken from checkpointfile:
h2.chk
Charge = 0 Multiplicity = 1
H,0,0.,0.,-0.3382507497
H,0,0.,0.,0.3382507497
Recover connectivity data from disk.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
------------------------
-------------------------
! Name Definition
Value Derivative
Info.
!
-----------------------------------------------------------------------------
! R1 R(1,2)
0.6765 calculate D2E/DX2
analyticall!
-----------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07
Number of steps in this run= 20 maximum allowed number
of steps= 100.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic
Atomic
Coordinates (Angstroms)
Number Number
Type
X Y
Z
---------------------------------------------------------------------
1
1
0 0.000000
0.000000 -0.338251
2
1
0 0.000000
0.000000 0.338251
---------------------------------------------------------------------
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group
D*H NOp 8
Largest Abelian subgroup
D2H NOp 8
Largest concise Abelian subgroup C2
NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic
Atomic
Coordinates (Angstroms)
Number Number
Type
X Y
Z
---------------------------------------------------------------------
1
1
0 0.000000
0.000000 0.338251
2
1
0 0.000000
0.000000 -0.338251
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000
2191.4147441 2191.4147441
Isotopes: H-1,H-1
Standard basis: VSTO-3G (5D, 7F)
There are 1 symmetry adapted basis functions
of AG symmetry.
There are 0 symmetry adapted basis functions
of B1G symmetry.
There are 0 symmetry adapted basis functions
of B2G symmetry.
There are 0 symmetry adapted basis functions
of B3G symmetry.
There are 0 symmetry adapted basis functions
of AU symmetry.
There are 1 symmetry adapted basis functions
of B1U symmetry.
There are 0 symmetry adapted basis functions
of B2U symmetry.
There are 0 symmetry adapted basis functions
of B3U symmetry.
Crude estimate of integral set expansion from redundant integrals=1.000.
Integral buffers will be 262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
2 basis functions
6 primitive gaussians
1 alpha electrons
1 beta electrons
nuclear repulsion energy
0.7822262766 Hartrees.
Initial guess read from the checkpoint file:
h2.chk
Initial guess orbital symmetries:
Occupied (SGG)
Virtual (SGU)
RHF-AM1 calculation of energy, first and second derivatives.
MO and density RWFs will be updated.
Numerical evaluation of force-constants.
Step-Size= 0.018897 bohr.
Closed-shell calculation:
1 occupied levels.
NNHCO= 0.
References:
H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909
(1985)
Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00
It= 1 PL= 5.00D-01 DiagD=T ESCF= 141.641148
Diff= 9.83D+00 RMSDP= 1.00D+00.
It= 2 PL= 4.44D-16 DiagD=T ESCF=
-2.247767 Diff=-1.44D+01 RMSDP= 2.72D-16.
It= 3 PL= 0.00D+00 DiagD=F ESCF=
-2.247767 Diff= 0.00D+00 RMSDP= 0.00D+00.
It= 4 PL= 0.00D+00 DiagD=F ESCF=
-2.247767 Diff= 0.00D+00 RMSDP= 0.00D+00.
SE2nd ... symmetry will be used.
SE2nd: IAtom= 1 IXYZ=1 IS=1.
Skip step-back as it is equivalent to step-up.
SE2nd: IAtom= 1 IXYZ=2 IS=1.
Skip step-back as it is equivalent to step-up.
SE2nd: IAtom= 1 IXYZ=3 IS=1.
SE2nd: IAtom= 1 IXYZ=3 IS=2.
Maximum difference in off-diagonal FC elements:
I= 6 J= 1 Difference= 4.4034682906D-17
Max difference between analytic and numerical forces:
I= 3 Difference= 4.2828980424D-05
Energy= -0.008260553472 NIter= 5.
Dipole moment= 0.000000 0.000000 0.000000
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital Symmetries:
Occupied (SGG)
Virtual (SGU)
The electronic state is 1-SGG.
Alpha occ. eigenvalues -- -0.54819
Alpha virt. eigenvalues -- 0.18272
Condensed to
atoms (all electrons):
1 2
1 H 0.581424 0.418576
2 H 0.418576 0.581424
Total atomic charges:
1
1 H 0.000000
2 H 0.000000
Sum of Mulliken charges= 0.00000
Atomic charges with hydrogens summed into heavy atoms:
1
1 H 0.000000
2 H 0.000000
Sum of Mulliken charges= 0.00000
Full mass-weighted force constant matrix:
Low frequencies --- -19.8033 -19.8033
-0.0002 -0.0001 0.0000 4342.2437
Harmonic frequencies (cm**-1), IR intensities (KM/Mole),
Raman scattering activities (A**4/AMU), Raman depolarization
ratios,
reduced masses (AMU), force constants (mDyne/A) and normal coordinates:
1
SGG
Frequencies -- 4342.2437
Red. masses -- 1.0078
Frc consts -- 11.1960
IR Inten -- 0.0000
Raman Activ -- 0.0000
Depolar -- 0.0000
Atom AN X
Y Z
1 1 0.00
0.00 0.71
2 1 0.00
0.00 -0.71
-------------------
- Thermochemistry -
-------------------
Temperature 298.150 Kelvin. Pressure
1.00000 Atm.
Atom 1 has atomic number 1 and mass 1.00783
Atom 2 has atomic number 1 and mass 1.00783
Molecular mass: 2.01565 amu.
Principal axes and moments of inertia in atomic units:
1 2
3
EIGENVALUES -- 0.00000
0.82355 0.82355
X
0.00000 0.74018 0.67240
Y
0.00000 -0.67240 0.74018
Z
1.00000 0.00000 0.00000
THIS MOLECULE IS A PROLATE SYMMETRIC TOP.
ROTATIONAL SYMMETRY NUMBER 2.
ROTATIONAL TEMPERATURE (KELVIN) 105.17072
ROTATIONAL CONSTANT (GHZ)
2191.414744
Zero-point vibrational energy 25972.4
(Joules/Mol)
6.20755 (Kcal/Mol)
VIBRATIONAL TEMPERATURES: 6247.48
(KELVIN)
Zero-point correction=
0.009892 (Hartree/Particle)
Thermal correction to Energy=
0.012253
Thermal correction to Enthalpy=
0.013197
Thermal correction to Gibbs Free Energy=
-0.001418
Sum of electronic and zero-point Energies=
0.001632
Sum of electronic and thermal Energies=
0.003992
Sum of electronic and thermal Enthalpies=
0.004936
Sum of electronic and thermal Free Energies=
-0.009679
E (Thermal)
CV
S
KCAL/MOL CAL/MOL-KELVIN
CAL/MOL-KELVIN
TOTAL
7.689
4.968
30.761
ELECTRONIC
0.000
0.000
0.000
TRANSLATIONAL
0.889
2.981
28.080
ROTATIONAL
0.592
1.987
2.680
VIBRATIONAL
6.208
0.000
0.000
Q LOG10(Q)
LN(Q)
TOTAL BOT 0.449215D+01
0.652454 1.502331
TOTAL V=0 0.159438D+06
5.202593 11.979413
VIB (BOT) 0.281748D-04
-4.550139 -10.477082
VIB (V=0) 0.100000D+01
0.000000 0.000000
ELECTRONIC 0.100000D+01
0.000000 0.000000
TRANSLATIONAL 0.112482D+06
5.051083 11.630549
ROTATIONAL 0.141746D+01
0.151510 0.348865
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic
Forces (Hartrees/Bohr)
Number Number
X
Y
Z
-------------------------------------------------------------------
1
1 0.000000000
0.000000000 -0.000059763
2
1 0.000000000
0.000000000 0.000059763
-------------------------------------------------------------------
Cartesian Forces: Max 0.000059763
RMS 0.000034504
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.000059763
RMS 0.000059763
Search for a local minimum.
Step number 1 out of a maximum of 20
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Second derivative matrix not updated -- analytic derivatives
used.
The second derivative matrix:
R1
R1
0.35956
Eigenvalues --- 0.35956
Angle between quadratic step and forces= 0.00 degrees.
Linear search not attempted -- first point.
Iteration 1 RMS(Cart)= 0.00011753 RMS(Int)=
0.00000000
Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)=
0.00000000
Variable Old X
-DE/DX Delta X Delta X Delta X
New X
(Linear) (Quad) (Total)
R1 1.27840
0.00006 0.00000 0.00017 0.00017
1.27857
Item
Value Threshold Converged?
Maximum Force
0.000060 0.000450 YES
RMS Force
0.000060 0.000300 YES
Maximum Displacement 0.000083
0.001800 YES
RMS Displacement
0.000118 0.001200 YES
Predicted change in Energy=-4.966621D-09
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
------------------------
-------------------------
! Name Definition
Value Derivative
Info.
!
-----------------------------------------------------------------------------
! R1 R(1,2)
0.6765 -DE/DX =
0.0001 !
-----------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
1\1\GINC-TEA\Freq\RAM1\ZDO\H2\AXEL\28-Apr-2000\0\\#N GEOM=ALLCHECK
GUE
SS=TCHECK RAM1/ZDO FREQ\\H2 optimization and frequency analysis\\0,1\H
,0.,0.,-0.3382507497\H,0.,0.,0.3382507497\\Version=SGI-G98RevA.6\State
=1-SGG\HF=-0.0082606\RMSD=0.000e+00\RMSF=3.450e-05\Dipole=0.,0.,0.\Dip
oleDeriv=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.\PG=D*H
[C*(H1.H1)]\NImag=0\\-0.00000748,0.,-0.00000748,0.,0.,0.35956299,0.000
00748,0.,0.,-0.00000748,0.,0.00000748,0.,0.,-0.00000748,0.,0.,-0.35956
299,0.,0.,0.35956299\\0.,0.,0.00005976,0.,0.,-0.00005976\\\@
REVOLUTIONS HAVE NEVER LIGHTENED THE BURDEN OF TYRANNY:
THEY HAVE MERELY SHIFTED IT TO OTHER SHOULDERS.
-- G. B. SHAW (1903)
Job cpu time: 0 days 0 hours 0 minutes
2.2 seconds.
File lengths (MBytes): RWF= 10 Int=
0 D2E= 0 Chk= 5 Scr=
1
Normal termination of Gaussian 98.