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=h2o.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;
---------------------------------------
H2O optimization and frequency analysis
---------------------------------------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
H
O
1 B1
H
2 B1 1
A1
Variables:
B1
1.4
A1
104.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
------------------------
-------------------------
! Name Definition
Value Derivative
Info.
!
-----------------------------------------------------------------------------
! R1 R(1,2)
1.4 estimate
D2E/DX2
!
! R2 R(2,3)
1.4 estimate
D2E/DX2
!
! A1 A(1,2,3)
104.
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
8
0 0.000000
0.000000 1.400000
3
1
0 1.358414
0.000000 1.738691
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2
3
1 H 0.000000
2 O 1.400000
0.000000
3 H 2.206430
1.400000 0.000000
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
Atomic
Coordinates (Angstroms)
Number Number
Type
X Y
Z
---------------------------------------------------------------------
1
1
0 0.000000
1.103215 -0.689541
2
8
0 0.000000
0.000000 0.172385
3
1
0 0.000000 -1.103215
-0.689541
---------------------------------------------------------------------
Rotational constants (GHZ): 380.0209066
206.0068945 133.5891005
Isotopes: H-1,O-16,H-1
Standard basis: VSTO-3G (5D, 7F)
There are 3 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=1.238.
Integral buffers will be 262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
6 basis functions
18 primitive gaussians
4 alpha electrons
4 beta electrons
nuclear repulsion energy
4.7756391229 Hartrees.
Simple Huckel Guess.
Initial guess orbital symmetries:
Occupied (A1) (B2) (A1)
(B1)
Virtual (B2) (A1)
RHF-AM1 calculation of energy and first derivatives.
MO and density RWFs will be updated.
Closed-shell calculation:
4 occupied levels.
NNHCO= 0.
References:
H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909
(1985)
O: (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= 1.25D+00 DiagD=T ESCF= 374.075103
Diff= 3.31D+01 RMSDP= 6.67D-01.
It= 2 PL= 3.69D-01 DiagD=T ESCF=
51.497479 Diff=-3.23D+01 RMSDP= 1.40D-01.
It= 3 PL= 7.42D-02 DiagD=T ESCF=
21.311387 Diff=-3.02D+00 RMSDP= 2.95D-02.
It= 4 PL= 8.59D-03 DiagD=F ESCF=
20.185137 Diff=-1.13D-01 RMSDP= 2.15D-03.
It= 5 PL= 2.77D-03 DiagD=F ESCF=
20.402198 Diff= 2.17D-02 RMSDP= 7.78D-04.
It= 6 PL= 1.21D-03 DiagD=F ESCF=
20.400928 Diff=-1.27D-04 RMSDP= 7.65D-04.
It= 7 PL= 2.68D-04 DiagD=F ESCF=
20.400077 Diff=-8.51D-05 RMSDP= 7.00D-05.
4-point extrapolation.
It= 8 PL= 1.02D-04 DiagD=F ESCF=
20.400441 Diff= 3.64D-05 RMSDP= 3.09D-05.
It= 9 PL= 6.83D-05 DiagD=F ESCF=
20.400451 Diff= 1.01D-06 RMSDP= 5.88D-05.
It= 10 PL= 4.24D-05 DiagD=F ESCF= 20.400434
Diff=-1.64D-06 RMSDP= 1.29D-05.
It= 11 PL= 2.49D-05 DiagD=F ESCF= 20.400438
Diff= 3.72D-07 RMSDP= 7.64D-06.
Energy= 0.074971687383 NIter= 12.
Dipole moment= 0.000000 0.000000 -0.868505
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital Symmetries:
Occupied (A1) (B2) (A1)
(B1)
Virtual (A1) (B2)
The electronic state is 1-A1.
Alpha occ. eigenvalues -- -1.16498 -0.51233
-0.47184 -0.42597
Alpha virt. eigenvalues -- 0.04523
0.08814
Condensed to
atoms (all electrons):
1 2
3
1 H 0.633051 0.147355
-0.004682
2 O 0.147355 6.153841
0.147355
3 H -0.004682 0.147355
0.633051
Total atomic charges:
1
1 H 0.224276
2 O -0.448552
3 H 0.224276
Sum of Mulliken charges= 0.00000
Atomic charges with hydrogens summed into heavy atoms:
1
1 H 0.000000
2 O 0.000000
3 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 0.007650373
0.000000000 0.139331287
2
8 0.125691387
0.000000000 -0.098200873
3
1 -0.133341760
0.000000000 -0.041130414
-------------------------------------------------------------------
Cartesian Forces: Max 0.139331287
RMS 0.084580802
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.139331288
RMS 0.114362102
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= 6.72388893D-02.
Linear search not attempted -- option 19 set.
Maximum step size ( 0.300) exceeded in Quadratic
search.
-- Step size scaled by 0.411
Iteration 1 RMS(Cart)= 0.13084988 RMS(Int)=
0.08192451
Iteration 2 RMS(Cart)= 0.07222308 RMS(Int)=
0.00006050
Iteration 3 RMS(Cart)= 0.00007551 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
(Linear) (Quad) (Total)
R1 2.64562
-0.13933 0.00000 -0.30000 -0.30000
2.34562
R2 2.64562
-0.13933 0.00000 -0.30000 -0.30000
2.34562
A1 1.81514
-0.02024 0.00000 0.02999 0.02999
1.84513
Item
Value Threshold Converged?
Maximum Force
0.139331 0.000450 NO
RMS Force
0.114362 0.000300 NO
Maximum Displacement 0.213015
0.001800 NO
RMS Displacement
0.202106 0.001200 NO
Predicted change in Energy=-1.300583D-02
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic
Atomic
Coordinates (Angstroms)
Number Number
Type
X Y
Z
---------------------------------------------------------------------
1
1
0 -0.095356 0.000000
-1.181146
2
8
0 -0.076746 0.000000
0.059961
3
1
0 1.122993
0.000000 0.378269
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2
3
1 H 0.000000
2 O 1.241247
0.000000
3 H 1.978927
1.241247 0.000000
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
Atomic
Coordinates (Angstroms)
Number Number
Type
X Y
Z
---------------------------------------------------------------------
1
1
0 0.000000
0.989463 -0.562078
2
8
0 0.000000
0.000000 0.187359
3
1
0 0.000000 -0.989463
-0.562078
---------------------------------------------------------------------
Rotational constants (GHZ): 502.6633331
256.0959173 169.6585937
Isotopes: H-1,O-16,H-1
Standard basis: VSTO-3G (5D, 7F)
There are 3 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=1.238.
Integral buffers will be 262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
6 basis functions
18 primitive gaussians
4 alpha electrons
4 beta electrons
nuclear repulsion energy
5.3833322429 Hartrees.
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (A1) (B2) (A1)
(B1)
Virtual (A1) (B2)
RHF-AM1 calculation of energy and first derivatives.
MO and density RWFs will be updated.
Closed-shell calculation:
4 occupied levels.
NNHCO= 0.
References:
H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909
(1985)
O: (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= 1.00D+00 DiagD=T ESCF=
7.179556 Diff=-3.62D+00 RMSDP= 6.67D-01.
It= 2 PL= 1.26D-02 DiagD=T ESCF=
-1.497053 Diff=-8.68D-01 RMSDP= 9.50D-03.
It= 3 PL= 2.80D-03 DiagD=F ESCF=
-1.836105 Diff=-3.39D-02 RMSDP= 2.52D-03.
It= 4 PL= 1.15D-03 DiagD=F ESCF=
-1.854905 Diff=-1.88D-03 RMSDP= 3.19D-04.
It= 5 PL= 5.53D-04 DiagD=F ESCF=
-1.851128 Diff= 3.78D-04 RMSDP= 1.59D-04.
3-point extrapolation.
It= 6 PL= 2.71D-04 DiagD=F ESCF=
-1.851185 Diff=-5.69D-06 RMSDP= 1.57D-04.
It= 7 PL= 4.29D-02 DiagD=F ESCF=
-2.349902 Diff=-4.99D-02 RMSDP= 1.26D-02.
It= 8 PL= 2.12D-02 DiagD=F ESCF=
-1.728823 Diff= 6.21D-02 RMSDP= 6.33D-03.
It= 9 PL= 1.08D-02 DiagD=F ESCF=
-1.820099 Diff=-9.13D-03 RMSDP= 6.45D-03.
It= 10 PL= 1.73D-05 DiagD=F ESCF= -1.883119
Diff=-6.30D-03 RMSDP= 3.76D-05.
It= 11 PL= 2.95D-05 DiagD=F ESCF= -1.851203
Diff= 3.19D-03 RMSDP= 9.35D-06.
It= 12 PL= 1.22D-05 DiagD=F ESCF= -1.851204
Diff=-2.47D-08 RMSDP= 5.66D-06.
Energy= -0.006803180775 NIter= 13.
Dipole moment= 0.000000 0.000000 -0.804954
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic
Forces (Hartrees/Bohr)
Number Number
X
Y
Z
-------------------------------------------------------------------
1
1 0.012308167
0.000000000 0.130663113
2
8 0.111496078
0.000000000 -0.087110284
3
1 -0.123804245
0.000000000 -0.043552829
-------------------------------------------------------------------
Cartesian Forces: Max 0.130663113
RMS 0.077794785
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Use GDIIS/GDPIS optimizer.
Internal Forces: Max 0.130832963
RMS 0.107739889
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 -0.2079176E-01 0.2082315E-01
0.9984925
Update second derivatives using information from points
1 2
Trust test= 6.29D+00 RLast= 4.25D-01 DXMaxT set to 4.24D-01
RFO step: Lambda= 1.09091246D-01.
DIIS coeff's: 14.68480
-13.68480
Cosine: 0.994 > 0.866
Length: 3.228
GDIIS step was calculated using 2 of the last 2 vectors.
Maximum step size ( 0.424) exceeded in Quadratic
search.
-- Step size scaled by 0.102
Iteration 1 RMS(Cart)= 0.13599014 RMS(Int)=
0.18320521
Iteration 2 RMS(Cart)= 0.14325053 RMS(Int)=
0.01990413
Iteration 3 RMS(Cart)= 0.01733309 RMS(Int)=
0.00000131
Iteration 4 RMS(Cart)= 0.00000135 RMS(Int)=
0.00000000
Iteration 5 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 2.34562
-0.13083 -0.41974 -0.00452 -0.42426 1.92135
R2 2.34562
-0.13083 -0.41974 -0.00452 -0.42426 1.92135
A1 1.84513
-0.02427 0.04196 -0.02325 0.01871
1.86384
Item
Value Threshold Converged?
Maximum Force
0.130833 0.000450 NO
RMS Force
0.107740 0.000300 NO
Maximum Displacement 0.313529
0.001800 NO
RMS Displacement
0.296198 0.001200 NO
Predicted change in Energy=-5.129694D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic
Atomic
Coordinates (Angstroms)
Number Number
Type
X Y
Z
---------------------------------------------------------------------
1
1
0 -0.097185 0.000000
-0.959845
2
8
0 -0.072432 0.000000
0.056590
3
1
0 0.907822
0.000000 0.326506
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2
3
1 H 0.000000
2 O 1.016736
0.000000
3 H 1.632402
1.016736 0.000000
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
Atomic
Coordinates (Angstroms)
Number Number
Type
X Y
Z
---------------------------------------------------------------------
1
1
0 0.000000
0.816201 -0.454705
2
8
0 0.000000
0.000000 0.151568
3
1
0 0.000000 -0.816201
-0.454705
---------------------------------------------------------------------
Rotational constants (GHZ): 768.0862809
376.3637953 252.5928162
Isotopes: H-1,O-16,H-1
Standard basis: VSTO-3G (5D, 7F)
There are 3 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=1.238.
Integral buffers will be 262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
6 basis functions
18 primitive gaussians
4 alpha electrons
4 beta electrons
nuclear repulsion energy
6.5697719144 Hartrees.
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (A1) (B2) (A1)
(B1)
Virtual (A1) (B2)
RHF-AM1 calculation of energy and first derivatives.
MO and density RWFs will be updated.
Closed-shell calculation:
4 occupied levels.
NNHCO= 0.
References:
H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909
(1985)
O: (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= 1.00D+00 DiagD=T ESCF=
-2.951530 Diff=-4.63D+00 RMSDP= 6.67D-01.
It= 2 PL= 2.61D-02 DiagD=T ESCF= -23.338334
Diff=-2.04D+00 RMSDP= 1.43D-02.
It= 3 PL= 6.38D-03 DiagD=F ESCF= -24.182643
Diff=-8.44D-02 RMSDP= 4.82D-03.
It= 4 PL= 2.25D-03 DiagD=F ESCF= -24.249454
Diff=-6.68D-03 RMSDP= 6.59D-04.
It= 5 PL= 1.03D-03 DiagD=F ESCF= -24.231424
Diff= 1.80D-03 RMSDP= 2.80D-04.
It= 6 PL= 4.73D-04 DiagD=F ESCF= -24.231628
Diff=-2.03D-05 RMSDP= 2.34D-04.
It= 7 PL= 1.31D-05 DiagD=F ESCF= -24.231724
Diff=-9.60D-06 RMSDP= 6.61D-06.
It= 8 PL= 5.90D-06 DiagD=F ESCF= -24.231681
Diff= 4.29D-06 RMSDP= 2.22D-06.
It= 9 PL= 2.94D-06 DiagD=F ESCF= -24.231681
Diff=-1.56D-09 RMSDP= 1.57D-06.
Energy= -0.089051519036 NIter= 10.
Dipole moment= 0.000000 0.000000 -0.739374
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic
Forces (Hartrees/Bohr)
Number Number
X
Y
Z
-------------------------------------------------------------------
1
1 0.009923959
0.000000000 0.044404779
2
8 0.030760986
0.000000000 -0.024033116
3
1 -0.040684944
0.000000000 -0.020371663
-------------------------------------------------------------------
Cartesian Forces: Max 0.044404779
RMS 0.025087331
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Use GDIIS/GDPIS optimizer.
Internal Forces: Max 0.044633224
RMS 0.037739138
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 0.6274718E-01 0.6319153E-01
0.9929682
Update second derivatives using information from points
2 3
Trust test= 1.60D+01 RLast= 6.00D-01 DXMaxT set to 6.00D-01
RFO step: Lambda= 6.60137498D-03.
Cut down GDIIS permanently because of the redundancy. E 1
DIIS coeff's: 1.49870
-0.49870
Cosine: 1.000 > 0.866
Length: 1.024
GDIIS step was calculated using 2 of the last 3 vectors.
Iteration 1 RMS(Cart)= 0.16632063 RMS(Int)=
0.01357988
Iteration 2 RMS(Cart)= 0.00962438 RMS(Int)=
0.00004327
Iteration 3 RMS(Cart)= 0.00004540 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 1.92135
-0.04463 -0.21158 -0.00252 -0.21411 1.70725
R2 1.92135
-0.04463 -0.21158 -0.00252 -0.21411 1.70725
A1 1.86384
-0.01698 0.00933 -0.07892 -0.06959
1.79425
Item
Value Threshold Converged?
Maximum Force
0.044633 0.000450 NO
RMS Force
0.037739 0.000300 NO
Maximum Displacement 0.180544
0.001800 NO
RMS Displacement
0.174126 0.001200 NO
Predicted change in Energy=-1.009085D-02
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic
Atomic
Coordinates (Angstroms)
Number Number
Type
X Y
Z
---------------------------------------------------------------------
1
1
0 -0.087592 0.000000
-0.827580
2
8
0 -0.097028 0.000000
0.075806
3
1
0 0.781807
0.000000 0.285200
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2
3
1 H 0.000000
2 O 0.903436
0.000000
3 H 1.412138
0.903436 0.000000
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
Atomic
Coordinates (Angstroms)
Number Number
Type
X Y
Z
---------------------------------------------------------------------
1
1
0 0.000000
0.706069 -0.422712
2
8
0 0.000000
0.000000 0.140904
3
1
0 0.000000 -0.706069
-0.422712
---------------------------------------------------------------------
Rotational constants (GHZ): 888.7532576
502.9304643 321.1800795
Isotopes: H-1,O-16,H-1
Standard basis: VSTO-3G (5D, 7F)
There are 3 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=1.238.
Integral buffers will be 262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
6 basis functions
18 primitive gaussians
4 alpha electrons
4 beta electrons
nuclear repulsion energy
7.4035991999 Hartrees.
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (A1) (B2) (A1)
(B1)
Virtual (A1) (B2)
RHF-AM1 calculation of energy and first derivatives.
MO and density RWFs will be updated.
Closed-shell calculation:
4 occupied levels.
NNHCO= 0.
References:
H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909
(1985)
O: (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= 1.00D+00 DiagD=T ESCF=
8.661735 Diff=-3.47D+00 RMSDP= 6.67D-01.
It= 2 PL= 3.35D-02 DiagD=T ESCF= -22.708086
Diff=-3.14D+00 RMSDP= 1.66D-02.
It= 3 PL= 7.48D-03 DiagD=F ESCF= -23.946192
Diff=-1.24D-01 RMSDP= 4.32D-03.
It= 4 PL= 8.14D-04 DiagD=F ESCF= -24.014749
Diff=-6.86D-03 RMSDP= 2.71D-04.
It= 5 PL= 3.95D-04 DiagD=F ESCF= -23.999778
Diff= 1.50D-03 RMSDP= 1.18D-04.
It= 6 PL= 1.84D-04 DiagD=F ESCF= -23.999817
Diff=-3.94D-06 RMSDP= 9.52D-05.
It= 7 PL= 8.72D-06 DiagD=F ESCF= -23.999835
Diff=-1.74D-06 RMSDP= 3.05D-06.
It= 8 PL= 3.27D-06 DiagD=F ESCF= -23.999827
Diff= 7.66D-07 RMSDP= 1.14D-06.
Energy= -0.088199455752 NIter= 9.
Dipole moment= 0.000000 0.000000 -0.719919
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic
Forces (Hartrees/Bohr)
Number Number
X
Y
Z
-------------------------------------------------------------------
1
1 -0.004857485
0.000000000 -0.059091249
2
8 -0.051303370
0.000000000 0.040082585
3
1 0.056160855
0.000000000 0.019008664
-------------------------------------------------------------------
Cartesian Forces: Max 0.059091249
RMS 0.035385796
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Use GDIIS/GDPIS optimizer.
Internal Forces: Max 0.059037293
RMS 0.048504825
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 0.2604359E-01 0.2619665E-01
0.9941574
Update second derivatives using information from points
3 4
Trust test=-8.44D-02 RLast= 3.11D-01 DXMaxT set to 3.00D-01
RFO step: Lambda= 4.87628915D-03.
Cut down GDIIS permanently because of the redundancy. E 1
DIIS coeff's: 0.44252
0.55748
Cosine: 1.000 > 0.866
Length: 1.007
GDIIS step was calculated using 2 of the last 3 vectors.
Iteration 1 RMS(Cart)= 0.08886207 RMS(Int)=
0.00020009
Iteration 2 RMS(Cart)= 0.00019748 RMS(Int)=
0.00000002
Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)=
0.00000000
Variable Old X
-DE/DX Delta X Delta X Delta X
New X
(DIIS) (GDIIS) (Total)
R1 1.70725
0.05904 0.11936 0.00516 0.12452
1.83176
R2 1.70725
0.05904 0.11936 0.00516 0.12452
1.83176
A1 1.79425
0.00935 0.03879 -0.03370 0.00510
1.79935
Item
Value Threshold Converged?
Maximum Force
0.059037 0.000450 NO
RMS Force
0.048505 0.000300 NO
Maximum Displacement 0.094167
0.001800 NO
RMS Displacement
0.088961 0.001200 NO
Predicted change in Energy=-7.378550D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic
Atomic
Coordinates (Angstroms)
Number Number
Type
X Y
Z
---------------------------------------------------------------------
1
1
0 -0.123960 0.000000
-0.866468
2
8
0 -0.131613 0.000000
0.102828
3
1
0 0.810742
0.000000 0.329895
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2
3
1 H 0.000000
2 O 0.969326
0.000000
3 H 1.518207
0.969326 0.000000
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
Atomic
Coordinates (Angstroms)
Number Number
Type
X Y
Z
---------------------------------------------------------------------
1
1
0 0.000000
0.759104 -0.452092
2
8
0 0.000000
0.000000 0.150697
3
1
0 0.000000 -0.759104
-0.452092
---------------------------------------------------------------------
Rotational constants (GHZ): 776.9911164
435.1109131 278.9181982
Isotopes: H-1,O-16,H-1
Standard basis: VSTO-3G (5D, 7F)
There are 3 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=1.238.
Integral buffers will be 262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
6 basis functions
18 primitive gaussians
4 alpha electrons
4 beta electrons
nuclear repulsion energy
6.8996262292 Hartrees.
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (A1) (B2) (A1)
(B1)
Virtual (A1) (B2)
RHF-AM1 calculation of energy and first derivatives.
MO and density RWFs will be updated.
Closed-shell calculation:
4 occupied levels.
NNHCO= 0.
References:
H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909
(1985)
O: (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= 1.00D+00 DiagD=T ESCF=
3.233887 Diff=-4.01D+00 RMSDP= 6.67D-01.
It= 2 PL= 2.71D-02 DiagD=T ESCF= -24.465413
Diff=-2.77D+00 RMSDP= 1.66D-02.
It= 3 PL= 7.11D-03 DiagD=F ESCF= -25.611323
Diff=-1.15D-01 RMSDP= 4.86D-03.
It= 4 PL= 1.30D-03 DiagD=F ESCF= -25.684174
Diff=-7.29D-03 RMSDP= 4.73D-04.
It= 5 PL= 6.33D-04 DiagD=F ESCF= -25.665730
Diff= 1.84D-03 RMSDP= 1.92D-04.
It= 6 PL= 3.04D-04 DiagD=F ESCF= -25.665832
Diff=-1.03D-05 RMSDP= 1.62D-04.
It= 7 PL= 1.13D-05 DiagD=F ESCF= -25.665880
Diff=-4.77D-06 RMSDP= 5.46D-06.
It= 8 PL= 1.99D-06 DiagD=F ESCF= -25.665858
Diff= 2.25D-06 RMSDP= 1.05D-06.
It= 9 PL= 7.77D-07 DiagD=F ESCF= -25.665858
Diff=-4.55D-10 RMSDP= 4.19D-07.
Energy= -0.094322124766 NIter= 10.
Dipole moment= 0.000000 0.000000 -0.734604
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic
Forces (Hartrees/Bohr)
Number Number
X
Y
Z
-------------------------------------------------------------------
1
1 -0.000460824
0.000000000 0.006783805
2
8 0.007154603
0.000000000 -0.005589789
3
1 -0.006693780
0.000000000 -0.001194015
-------------------------------------------------------------------
Cartesian Forces: Max 0.007154603
RMS 0.004408310
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Use GDIIS/GDPIS optimizer.
Internal Forces: Max 0.006787232
RMS 0.005558462
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.
2 1 0.1679056E-02 0.1691239E-02
0.9927967
Update second derivatives using information from points
4 5
Trust test= 8.30D-01 RLast= 1.76D-01 DXMaxT set to 4.24D-01
RFO step: Lambda= 6.31636384D-05.
Cut down GDIIS permanently because of the redundancy. E 1
DIIS coeff's: 0.89375
0.10625
Cosine: 1.000 > 0.866
Length: 1.000
GDIIS step was calculated using 2 of the last 3 vectors.
Iteration 1 RMS(Cart)= 0.00828038 RMS(Int)=
0.00004410
Iteration 2 RMS(Cart)= 0.00004954 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
(DIIS) (GDIIS) (Total)
R1 1.83176
-0.00679 -0.01323 -0.00021 -0.01343 1.81833
R2 1.83176
-0.00679 -0.01323 -0.00021 -0.01343 1.81833
A1 1.79935
0.00075 -0.00054 0.01010 0.00956
1.80891
Item
Value Threshold Converged?
Maximum Force
0.006787 0.000450 NO
RMS Force
0.005558 0.000300 NO
Maximum Displacement 0.007972
0.001800 NO
RMS Displacement
0.008290 0.001200 NO
Predicted change in Energy=-9.475083D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic
Atomic
Coordinates (Angstroms)
Number Number
Type
X Y
Z
---------------------------------------------------------------------
1
1
0 -0.111534 0.000000
-0.872729
2
8
0 -0.114533 0.000000
0.089483
3
1
0 0.819823
0.000000 0.319354
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2
3
1 H 0.000000
2 O 0.962217
0.000000
3 H 1.512775
0.962217 0.000000
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
Atomic
Coordinates (Angstroms)
Number Number
Type
X Y
Z
---------------------------------------------------------------------
1
1
0 0.000000
0.756388 -0.446070
2
8
0 0.000000
0.000000 0.148690
3
1
0 0.000000 -0.756388
-0.446070
---------------------------------------------------------------------
Rotational constants (GHZ): 798.1128313
438.2413270 282.9011606
Isotopes: H-1,O-16,H-1
Standard basis: VSTO-3G (5D, 7F)
There are 3 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=1.238.
Integral buffers will be 262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
6 basis functions
18 primitive gaussians
4 alpha electrons
4 beta electrons
nuclear repulsion energy
6.9492810827 Hartrees.
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (A1) (B2) (A1)
(B1)
Virtual (A1) (B2)
RHF-AM1 calculation of energy and first derivatives.
MO and density RWFs will be updated.
Closed-shell calculation:
4 occupied levels.
NNHCO= 0.
References:
H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909
(1985)
O: (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= 1.00D+00 DiagD=T ESCF=
1.880668 Diff=-4.15D+00 RMSDP= 6.67D-01.
It= 2 PL= 2.82D-02 DiagD=T ESCF= -24.599703
Diff=-2.65D+00 RMSDP= 1.56D-02.
It= 3 PL= 5.86D-03 DiagD=F ESCF= -25.650808
Diff=-1.05D-01 RMSDP= 3.98D-03.
It= 4 PL= 2.41D-04 DiagD=F ESCF= -25.706438
Diff=-5.56D-03 RMSDP= 1.02D-04.
It= 5 PL= 1.09D-04 DiagD=F ESCF= -25.694331
Diff= 1.21D-03 RMSDP= 3.55D-05.
It= 6 PL= 5.33D-05 DiagD=F ESCF= -25.694335
Diff=-3.73D-07 RMSDP= 2.88D-05.
It= 7 PL= 2.87D-06 DiagD=F ESCF= -25.694336
Diff=-1.53D-07 RMSDP= 1.41D-06.
Energy= -0.094426781458 NIter= 8.
Dipole moment= 0.000000 0.000000 -0.732004
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic
Forces (Hartrees/Bohr)
Number Number
X
Y
Z
-------------------------------------------------------------------
1
1 0.000278093
0.000000000 0.000886961
2
8 0.000515244
0.000000000 -0.000402553
3
1 -0.000793338
0.000000000 -0.000484408
-------------------------------------------------------------------
Cartesian Forces: Max 0.000886961
RMS 0.000489399
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Use GDIIS/GDPIS optimizer.
Internal Forces: Max 0.000886090
RMS 0.000781263
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 -0.1892584E-04 0.2879138E-04
0.6573439
Update second derivatives using information from points
5 6
Trust test= 1.10D+00 RLast= 2.13D-02 DXMaxT set to 4.24D-01
RFO step: Lambda= 1.64343009D-06.
Cut down GDIIS permanently because of the redundancy. E 1
DIIS coeff's: 1.05104
-0.05104
Cosine: 1.000 > 0.866
Length: 1.000
GDIIS step was calculated using 2 of the last 3 vectors.
Iteration 1 RMS(Cart)= 0.00264110 RMS(Int)=
0.00000245
Iteration 2 RMS(Cart)= 0.00000161 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
(DIIS) (GDIIS) (Total)
R1 1.81833
-0.00089 -0.00069 -0.00124 -0.00192 1.81640
R2 1.81833
-0.00089 -0.00069 -0.00124 -0.00192 1.81640
A1 1.80891
-0.00051 0.00049 -0.00347 -0.00299
1.80592
Item
Value Threshold Converged?
Maximum Force
0.000886 0.000450 NO
RMS Force
0.000781 0.000300 NO
Maximum Displacement 0.002706
0.001800 NO
RMS Displacement
0.002641 0.001200 NO
Predicted change in Energy=-2.465130D-06
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic
Atomic
Coordinates (Angstroms)
Number Number
Type
X Y
Z
---------------------------------------------------------------------
1
1
0 -0.113001 0.000000
-0.869442
2
8
0 -0.117431 0.000000
0.091747
3
1
0 0.816279
0.000000 0.319982
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2
3
1 H 0.000000
2 O 0.961200
0.000000
3 H 1.509401
0.961200 0.000000
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
Atomic
Coordinates (Angstroms)
Number Number
Type
X Y
Z
---------------------------------------------------------------------
1
1
0 0.000000
0.754700 -0.446444
2
8
0 0.000000
0.000000 0.148815
3
1
0 0.000000 -0.754700
-0.446444
---------------------------------------------------------------------
Rotational constants (GHZ): 796.7756596
440.2029756 283.5481602
Isotopes: H-1,O-16,H-1
Standard basis: VSTO-3G (5D, 7F)
There are 3 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=1.238.
Integral buffers will be 262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
6 basis functions
18 primitive gaussians
4 alpha electrons
4 beta electrons
nuclear repulsion energy
6.9570447737 Hartrees.
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (A1) (B2) (A1)
(B1)
Virtual (A1) (B2)
RHF-AM1 calculation of energy and first derivatives.
MO and density RWFs will be updated.
Closed-shell calculation:
4 occupied levels.
NNHCO= 0.
References:
H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909
(1985)
O: (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= 1.00D+00 DiagD=T ESCF=
2.139702 Diff=-4.12D+00 RMSDP= 6.67D-01.
It= 2 PL= 2.81D-02 DiagD=T ESCF= -24.584869
Diff=-2.67D+00 RMSDP= 1.58D-02.
It= 3 PL= 5.76D-03 DiagD=F ESCF= -25.650325
Diff=-1.07D-01 RMSDP= 4.06D-03.
It= 4 PL= 4.29D-04 DiagD=F ESCF= -25.707581
Diff=-5.73D-03 RMSDP= 1.58D-04.
It= 5 PL= 2.00D-04 DiagD=F ESCF= -25.694851
Diff= 1.27D-03 RMSDP= 6.07D-05.
It= 6 PL= 9.58D-05 DiagD=F ESCF= -25.694861
Diff=-1.04D-06 RMSDP= 5.10D-05.
It= 7 PL= 3.99D-06 DiagD=F ESCF= -25.694866
Diff=-4.71D-07 RMSDP= 1.90D-06.
It= 8 PL= 7.14D-07 DiagD=F ESCF= -25.694864
Diff= 2.22D-07 RMSDP= 3.54D-07.
Energy= -0.094428722139 NIter= 9.
Dipole moment= 0.000000 0.000000 -0.732049
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic
Forces (Hartrees/Bohr)
Number Number
X
Y
Z
-------------------------------------------------------------------
1
1 -0.000124930
0.000000000 -0.000097895
2
8 0.000060166
0.000000000 -0.000047006
3
1 0.000064764
0.000000000 0.000144901
-------------------------------------------------------------------
Cartesian Forces: Max 0.000144901
RMS 0.000079030
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Use GDIIS/GDPIS optimizer.
Internal Forces: Max 0.000227740
RMS 0.000153631
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 0.1054059E-05 0.1074376E-05
0.9810897
Update second derivatives using information from points
6 7
Trust test= 7.87D-01 RLast= 4.04D-03 DXMaxT set to 4.24D-01
RFO step: Lambda= 8.91864181D-08.
Cut down GDIIS permanently because of the redundancy. E 1
DIIS coeff's: 0.77374
0.22626
Cosine: 1.000 > 0.500
Length: 1.000
GDIIS step was calculated using 2 of the last 3 vectors.
Iteration 1 RMS(Cart)= 0.00065450 RMS(Int)=
0.00000021
Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)=
0.00000000
Variable Old X
-DE/DX Delta X Delta X Delta X
New X
(DIIS) (GDIIS) (Total)
R1 1.81640
0.00010 0.00043 -0.00030 0.00014
1.81654
R2 1.81640
0.00010 0.00043 -0.00030 0.00014
1.81654
A1 1.80592
0.00023 0.00068 0.00038 0.00106
1.80698
Item
Value Threshold Converged?
Maximum Force
0.000228 0.000450 YES
RMS Force
0.000154 0.000300 YES
Maximum Displacement 0.000691
0.001800 YES
RMS Displacement
0.000654 0.001200 YES
Predicted change in Energy=-1.337797D-07
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
------------------------
-------------------------
! Name Definition
Value Derivative
Info.
!
-----------------------------------------------------------------------------
! R1 R(1,2)
0.9612 -DE/DX =
0.0001 !
! R2 R(2,3)
0.9612 -DE/DX =
0.0001 !
! A1 A(1,2,3)
103.4718 -DE/DX =
0.0002 !
-----------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic
Atomic
Coordinates (Angstroms)
Number Number
Type
X Y
Z
---------------------------------------------------------------------
1
1
0 -0.112837 0.000000
-0.869570
2
8
0 -0.117268 0.000000
0.091619
3
1
0 0.816443
0.000000 0.319854
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2
3
1 H 0.000000
2 O 0.961200
0.000000
3 H 1.509401
0.961200 0.000000
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
Atomic
Coordinates (Angstroms)
Number Number
Type
X Y
Z
---------------------------------------------------------------------
1
1
0 0.000000
0.754700 -0.446444
2
8
0 0.000000
0.000000 0.148815
3
1
0 0.000000 -0.754700
-0.446444
---------------------------------------------------------------------
Rotational constants (GHZ): 796.7756596
440.2029756 283.5481602
Isotopes: H-1,O-16,H-1
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital Symmetries:
Occupied (A1) (B2) (A1)
(B1)
Virtual (A1) (B2)
The electronic state is 1-A1.
Alpha occ. eigenvalues -- -1.33868 -0.66876
-0.54964 -0.45808
Alpha virt. eigenvalues -- 0.16247
0.22746
Condensed to
atoms (all electrons):
1 2
3
1 H 0.595606 0.222808
-0.041000
2 O 0.222808 5.999556
0.222808
3 H -0.041000 0.222808
0.595606
Total atomic charges:
1
1 H 0.222586
2 O -0.445173
3 H 0.222586
Sum of Mulliken charges= 0.00000
Atomic charges with hydrogens summed into heavy atoms:
1
1 H 0.000000
2 O 0.000000
3 H 0.000000
Sum of Mulliken charges= 0.00000
Final structure in terms of initial Z-matrix:
H
O,1,B1
H,2,B1,1,A1
Variables:
B1=0.96120006
A1=103.4718324
1\1\GINC-TEA\FOpt\RAM1\ZDO\H2O1\AXEL\28-Apr-2000\0\\#AM1 FOPT
FREQ\\H2
O optimization and frequency analysis\\0,1\H,-0.1128372763,0.,-0.86957
03912\O,-0.1172675584,0.,0.0916194578\H,0.8164426265,0.,0.3198536443\\
Version=SGI-G98RevA.6\State=1-A1\HF=-0.0944287\RMSD=0.000e+00\RMSF=7.9
03e-05\Dipole=0.5768625,0.,-0.4506944\PG=C02V [C2(O1),SGV(H2)]\\@
HICKORY, DICKORY, DOCK
TWO MICE RAN UP THE CLOCK
THE CLOCK STRUCK ONE...
THE OTHER ESCAPED WITH MINOR INJURIES.
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;
---------------------------------------
H2O optimization and frequency analysis
---------------------------------------
Redundant internal coordinates taken from checkpointfile:
h2o.chk
Charge = 0 Multiplicity = 1
H,0,-0.1128372763,0.,-0.8695703912
O,0,-0.1172675584,0.,0.0916194578
H,0,0.8164426265,0.,0.3198536443
Recover connectivity data from disk.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
------------------------
-------------------------
! Name Definition
Value Derivative
Info.
!
-----------------------------------------------------------------------------
! R1 R(1,2)
0.9612 calculate D2E/DX2
analyticall!
! R2 R(2,3)
0.9612 calculate D2E/DX2
analyticall!
! A1 A(1,2,3)
103.4718 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 -0.112837 0.000000
-0.869570
2
8
0 -0.117268 0.000000
0.091619
3
1
0 0.816443
0.000000 0.319854
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2
3
1 H 0.000000
2 O 0.961200
0.000000
3 H 1.509401
0.961200 0.000000
Interatomic angles:
H1-O2-H3=103.4718
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
Atomic
Coordinates (Angstroms)
Number Number
Type
X Y
Z
---------------------------------------------------------------------
1
1
0 0.000000
0.754700 -0.446444
2
8
0 0.000000
0.000000 0.148815
3
1
0 0.000000 -0.754700
-0.446444
---------------------------------------------------------------------
Rotational constants (GHZ): 796.7756596
440.2029756 283.5481602
Isotopes: H-1,O-16,H-1
Standard basis: VSTO-3G (5D, 7F)
There are 3 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=1.238.
Integral buffers will be 262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
6 basis functions
18 primitive gaussians
4 alpha electrons
4 beta electrons
nuclear repulsion energy
6.9570447737 Hartrees.
Initial guess read from the checkpoint file:
h2o.chk
Initial guess orbital symmetries:
Occupied (A1) (B2) (A1)
(B1)
Virtual (A1) (B2)
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:
4 occupied levels.
NNHCO= 0.
References:
H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909
(1985)
O: (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= 1.25D+00 DiagD=T ESCF= 475.719502
Diff= 4.32D+01 RMSDP= 6.67D-01.
It= 2 PL= 1.82D-01 DiagD=T ESCF= -14.968620
Diff=-4.91D+01 RMSDP= 5.78D-02.
It= 3 PL= 6.18D-02 DiagD=T ESCF= -24.503776
Diff=-9.54D-01 RMSDP= 3.00D-02.
It= 4 PL= 3.14D-03 DiagD=F ESCF= -26.348782
Diff=-1.85D-01 RMSDP= 1.25D-03.
It= 5 PL= 1.49D-03 DiagD=F ESCF= -25.694138
Diff= 6.55D-02 RMSDP= 4.52D-04.
It= 6 PL= 5.53D-04 DiagD=F ESCF= -25.694743
Diff=-6.05D-05 RMSDP= 3.06D-04.
It= 7 PL= 8.98D-05 DiagD=F ESCF= -25.694936
Diff=-1.93D-05 RMSDP= 2.26D-05.
It= 8 PL= 3.40D-05 DiagD=F ESCF= -25.694863
Diff= 7.25D-06 RMSDP= 8.50D-06.
It= 9 PL= 1.46D-05 DiagD=F ESCF= -25.694864
Diff=-1.83D-08 RMSDP= 6.23D-06.
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.
SE2nd: IAtom= 1 IXYZ=2 IS=2.
SE2nd: IAtom= 1 IXYZ=3 IS=1.
SE2nd: IAtom= 1 IXYZ=3 IS=2.
SE2nd: IAtom= 2 IXYZ=1 IS=1.
Skip step-back as it is equivalent to step-up.
SE2nd: IAtom= 2 IXYZ=2 IS=1.
Skip step-back as it is equivalent to step-up.
SE2nd: IAtom= 2 IXYZ=3 IS=1.
SE2nd: IAtom= 2 IXYZ=3 IS=2.
Maximum difference in off-diagonal FC elements:
I= 9 J= 8 Difference= 5.3659031592D-05
Max difference between analytic and numerical forces:
I= 8 Difference= 2.4944379436D-05
Energy= -0.094428722241 NIter= 10.
Dipole moment= 0.000000 0.000000 -0.732048
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital Symmetries:
Occupied (A1) (B2) (A1)
(B1)
Virtual (A1) (B2)
The electronic state is 1-A1.
Alpha occ. eigenvalues -- -1.33868 -0.66876
-0.54964 -0.45808
Alpha virt. eigenvalues -- 0.16247
0.22746
Condensed to
atoms (all electrons):
1 2
3
1 H 0.595606 0.222808
-0.041001
2 O 0.222808 5.999556
0.222808
3 H -0.041001 0.222808
0.595606
Total atomic charges:
1
1 H 0.222586
2 O -0.445173
3 H 0.222586
Sum of Mulliken charges= 0.00000
Atomic charges with hydrogens summed into heavy atoms:
1
1 H 0.000000
2 O 0.000000
3 H 0.000000
Sum of Mulliken charges= 0.00000
Full mass-weighted force constant matrix:
Low frequencies --- -55.2823 -46.8420
-0.8878 -0.0255 0.1082 41.8578
Low frequencies --- 1884.6578 3505.4098 3584.6734
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
2
3
A1
B2
A1
Frequencies -- 1884.6578
3505.4098
3584.6734
Red. masses -- 1.0825
1.0808
1.0454
Frc consts -- 2.2653
7.8250
7.9144
IR Inten -- 6.7328
45.2044
7.6091
Raman Activ -- 0.0000
0.0000
0.0000
Depolar -- 0.0000
0.0000
0.0000
Atom AN X
Y Z
X Y Z
X Y Z
1 1 0.00
0.43 0.56 0.00 -0.55
0.44 0.00 0.58 -0.40
2 8 0.00
0.00 -0.07 0.00 0.07
0.00 0.00 0.00 0.05
3 1 0.00 -0.43
0.56 0.00 -0.55 -0.44
0.00 -0.58 -0.40
-------------------
- Thermochemistry -
-------------------
Temperature 298.150 Kelvin. Pressure
1.00000 Atm.
Atom 1 has atomic number 1 and mass 1.00783
Atom 2 has atomic number 8 and mass 15.99491
Atom 3 has atomic number 1 and mass 1.00783
Molecular mass: 18.01056 amu.
Principal axes and moments of inertia in atomic units:
1 2
3
EIGENVALUES -- 2.26506
4.09979 6.36485
X
0.00000 0.00000 1.00000
Y
1.00000 0.00000 0.00000
Z
0.00000 1.00000 0.00000
THIS MOLECULE IS AN ASYMMETRIC TOP.
ROTATIONAL SYMMETRY NUMBER 2.
ROTATIONAL TEMPERATURES (KELVIN) 38.23898
21.12629 13.60809
ROTATIONAL CONSTANTS (GHZ)
796.77566 440.20298 283.54816
Zero-point vibrational energy 53680.9
(Joules/Mol)
12.83004 (Kcal/Mol)
VIBRATIONAL TEMPERATURES: 2711.59 5043.47
5157.52
(KELVIN)
Zero-point correction=
0.020446 (Hartree/Particle)
Thermal correction to Energy=
0.023280
Thermal correction to Enthalpy=
0.024224
Thermal correction to Gibbs Free Energy=
0.002800
Sum of electronic and zero-point Energies=
-0.073983
Sum of electronic and thermal Energies=
-0.071149
Sum of electronic and thermal Enthalpies=
-0.070205
Sum of electronic and thermal Free Energies=
-0.091629
E (Thermal)
CV
S
KCAL/MOL CAL/MOL-KELVIN
CAL/MOL-KELVIN
TOTAL
14.608
5.980
45.090
ELECTRONIC
0.000
0.000
0.000
TRANSLATIONAL
0.889
2.981
34.609
ROTATIONAL
0.889
2.981
10.479
VIBRATIONAL
12.831
0.018
0.002
Q LOG10(Q)
LN(Q)
TOTAL BOT 0.515236D-01
-1.287994 -2.965716
TOTAL V=0 0.130748D+09
8.116434 18.688780
VIB (BOT) 0.394113D-09
-9.404379 -21.654384
VIB (V=0) 0.100011D+01
0.000049 0.000112
ELECTRONIC 0.100000D+01
0.000000 0.000000
TRANSLATIONAL 0.300436D+07
6.477751 14.915574
ROTATIONAL 0.435145D+02
1.638634 3.773094
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic
Forces (Hartrees/Bohr)
Number Number
X
Y
Z
-------------------------------------------------------------------
1
1 -0.000125124
0.000000000 -0.000097626
2
8 0.000060669
0.000000000 -0.000047399
3
1 0.000064455
0.000000000 0.000145025
-------------------------------------------------------------------
Cartesian Forces: Max 0.000145025
RMS 0.000079093
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.000228091
RMS 0.000153690
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 R2
A1
R1
0.45192
R2
0.01706 0.45192
A1
0.02842 0.02842 0.21094
Eigenvalues --- 0.20482
0.43486 0.47510
Angle between quadratic step and forces= 20.00 degrees.
Linear search not attempted -- first point.
Iteration 1 RMS(Cart)= 0.00064896 RMS(Int)=
0.00000021
Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)=
0.00000000
Variable Old X
-DE/DX Delta X Delta X Delta X
New X
(Linear) (Quad) (Total)
R1 1.81640
0.00010 0.00000 0.00014 0.00014
1.81655
R2 1.81640
0.00010 0.00000 0.00014 0.00014
1.81655
A1 1.80592
0.00023 0.00000 0.00104 0.00104
1.80697
Item
Value Threshold Converged?
Maximum Force
0.000228 0.000450 YES
RMS Force
0.000154 0.000300 YES
Maximum Displacement 0.000685
0.001800 YES
RMS Displacement
0.000649 0.001200 YES
Predicted change in Energy=-1.328540D-07
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
------------------------
-------------------------
! Name Definition
Value Derivative
Info.
!
-----------------------------------------------------------------------------
! R1 R(1,2)
0.9612 -DE/DX =
0.0001 !
! R2 R(2,3)
0.9612 -DE/DX =
0.0001 !
! A1 A(1,2,3)
103.4718 -DE/DX =
0.0002 !
-----------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
1\1\GINC-TEA\Freq\RAM1\ZDO\H2O1\AXEL\28-Apr-2000\0\\#N GEOM=ALLCHECK
G
UESS=TCHECK RAM1/ZDO FREQ\\H2O optimization and frequency analysis\\0,
1\H,-0.1128372763,0.,-0.8695703912\O,-0.1172675584,0.,0.0916194578\H,0
.8164426265,0.,0.3198536443\\Version=SGI-G98RevA.6\State=1-A1\HF=-0.09
44287\RMSD=0.000e+00\RMSF=7.909e-05\Dipole=0.576862,0.,-0.450694\Dipol
eDeriv=0.165223,0.,0.1258395,0.,0.3253784,0.,0.0353819,0.,0.1458523,-0
.2743753,0.,-0.1472126,0.,-0.6507122,0.,-0.1472126,0.,-0.3477838,0.109
1416,0.,0.0213992,0.,0.3253784,0.,0.1118568,0.,0.2019337\PG=C02V
[C2(O
1),SGV(H2)]\NImag=0\\0.06371714,0.,-0.00001263,0.01392677,0.,0.4520622
5,-0.06376830,0.,-0.00106627,0.48661218,0.,-0.00006242,0.,0.,0.0001328
2,0.05182979,0.,-0.43251438,0.03876965,0.,0.50594490,0.00005489,0.,-0.
01286043,-0.42284909,0.,-0.09059517,0.42279566,0.,0.00007105,0.,0.,-0.
00006242,0.,0.,-0.00001263,-0.06576032,0.,-0.01954747,-0.03769911,0.,-
0.07343359,0.10345510,0.,0.09298373\\0.00012512,0.,0.00009763,-0.00006
067,0.,0.00004740,-0.00006446,0.,-0.00014503\\\@
ALL MY ATTEMPTS TO ADAPT THE THEORETICAL FOUNDATIONS OF PHYSICS
TO THESE NEW NOTIONS FAILED COMPLETELY. IT WAS AS IF THE GROUND
HAD
BEEN PULLED OUT FROM UNDER ONE WITH NO FIRM FOUNDATION TO BE
SEEN ANYWHERE,
UPON WHICH ONE COULD HAVE BUILT. -- A.EINSTEIN
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.