Entering Link 1 = C:\G09W\l1.exe PID= 1336.

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This is part of the Gaussian(R) 09 program. It is based on

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---------------------------------------------------------------

Cite this work as:

Gaussian 09, Revision C.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010.

******************************************
Gaussian 09: IA32W-G09RevC.01 23-Sep-2011
05-May-2021
******************************************
%mem=1GB
%nprocshared=3
Will use up to 3 processors via shared memory.
--------------------------------------
# opt freq gen geom=connectivity tpssh
--------------------------------------
1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3;
2/9=110,12=2,17=6,18=5,40=1/2;
3/5=7,11=2,16=1,25=1,30=1,71=1,74=-35/1,2,3;
4//1;
5/5=2,38=5/2;
6/7=2,8=2,9=2,10=2,28=1/1;
7//1,2,3,16;
1/14=-1,18=20,19=15/3(2);
2/9=110/2;
99//99;
2/9=110/2;
3/5=7,6=1,11=2,16=1,25=1,30=1,71=1,74=-35,82=7/1,2,3;
4/5=5,16=3/1;
5/5=2,38=5/2;
7//1,2,3,16;
1/14=-1,18=20,19=15/3(-5);
2/9=110/2;
6/7=2,8=2,9=2,10=2,19=2,28=1/1;
99/9=1/99;
----
Agua
----
Charge = 0 Multiplicity = 1
Symbolic Z-Matrix:
O -0.31627 -0.21084 0.
H 0.64373 -0.21084 0.
H -0.63672 0.69409 0.

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
 --------------------------------------------------------------------------------
! R1 R(1,2) 0.96 estimate D2E/DX2 !
! R2 R(1,3) 0.96 estimate D2E/DX2 !
! A1 A(2,1,3) 109.5 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 8 0 -0.316265 -0.210843 0.000000
2 1 0 0.643735 -0.210843 0.000000
3 1 0 -0.636720 0.694092 0.000000
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3
1 O 0.000000
2 H 0.960000 0.000000
3 H 0.960000 1.567952 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 8 0 0.000000 0.000000 0.110812
2 1 0 0.000000 0.783976 -0.443248
3 1 0 0.000000 -0.783976 -0.443248
---------------------------------------------------------------------
Rotational constants (GHZ): 919.6759611 407.9403275 282.5913752
General basis read from cards: (5D, 7F)
There are 18 symmetry adapted basis functions of A1 symmetry.
There are 4 symmetry adapted basis functions of A2 symmetry.
There are 7 symmetry adapted basis functions of B1 symmetry.
There are 12 symmetry adapted basis functions of B2 symmetry.
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
41 basis functions, 65 primitive gaussians, 43 cartesian basis functions
5 alpha electrons 5 beta electrons
nuclear repulsion energy 9.1571159900 Hartrees.
NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 41 RedAO= T NBF= 18 4 7 12
NBsUse= 41 1.00D-06 NBFU= 18 4 7 12
Harris functional with IExCor= 1009 diagonalized for initial guess.
ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5
AccDes= 0.00D+00
HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500
IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
Initial guess orbital symmetries:
Occupied (A1) (A1) (B2) (A1) (B1)
Virtual (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (A1)
(B1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (A1)
(B1) (B2) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2)
(A1) (B1) (A1) (A2) (A1) (B2)
The electronic state of the initial guess is 1-A1.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 ints in memory in canonical form, NReq=1354274.
SCF Done: E(RTPSSh) = -76.4373614346 A.U. after 8 cycles
Convg = 0.4118D-08 -V/T = 2.0059

**********************************************************************

Population analysis using the SCF density.

**********************************************************************

Orbital symmetries:
Occupied (A1) (A1) (B2) (A1) (B1)
Virtual (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (A1)
(B1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (A1)
(B1) (B2) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2)
(A1) (B1) (A1) (A2) (A1) (B2)
The electronic state is 1-A1.
Alpha occ. eigenvalues -- -19.07894 -0.99488 -0.52500 -0.36504 -0.29451
Alpha virt. eigenvalues -- -0.02024 0.02654 0.10436 0.12155 0.13190
Alpha virt. eigenvalues -- 0.15331 0.18412 0.22074 0.27829 0.30348
Alpha virt. eigenvalues -- 0.33064 0.43732 0.50315 0.52359 0.63265
Alpha virt. eigenvalues -- 0.71961 0.89361 0.90402 0.94741 1.09238
Alpha virt. eigenvalues -- 1.19236 1.22699 1.30641 1.73188 1.77374
Alpha virt. eigenvalues -- 1.83335 2.14022 2.16832 2.28361 2.43511
Alpha virt. eigenvalues -- 2.62306 3.28980 3.30114 3.32250 3.67946
Alpha virt. eigenvalues -- 3.89848
Condensed to atoms (all electrons):
1 2 3
1 O 7.574617 0.330267 0.330267
2 H 0.330267 0.614954 -0.062796
3 H 0.330267 -0.062796 0.614954
Mulliken atomic charges:
1
1 O -0.235150
2 H 0.117575
3 H 0.117575
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 O 0.000000
 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
Electronic spatial extent (au): <R**2>= 20.0336
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= -1.7590
Tot= 1.7590
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -7.7745 YY= -4.2985 ZZ= -6.6093
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -1.5471 YY= 1.9289 ZZ= -0.3818
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -0.8886
XYY= 0.0000
XXY= 0.0000 XXZ= -0.2236 XZZ= 0.0000
YZZ= 0.0000
YYZ= -1.2434 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -7.8007 YYYY= -6.5886 ZZZZ= -8.1258
XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000
ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -2.7606 XXZZ= -2.6919
YYZZ= -2.2588
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 9.157115989974D+00 E-N=-1.988911218934D+02 KE= 7.598811496839D+01
Symmetry A1 KE= 6.794110307577D+01
Symmetry A2 KE= 3.420057420351D-34
Symmetry B1 KE= 4.444381831015D+00
Symmetry B2 KE= 3.602630061605D+00
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1
NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 8 -0.010449494 -0.014785693 0.000000000
2 1 0.005175481 0.007427664 0.000000000
3 1 0.005274013 0.007358029 0.000000000
-------------------------------------------------------------------
Cartesian Forces: Max 0.014785693 RMS 0.007391589

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.013474801 RMS 0.008853276
Search for a local minimum.
Step number 1 out of a maximum of 20
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Second derivative matrix not updated -- first step.
The second derivative matrix:
R1 R2 A1
R1 0.55473
R2 0.00000 0.55473
A1 0.00000 0.00000 0.16000
ITU= 0
Eigenvalues --- 0.16000 0.55473 0.55473
RFO step: Lambda=-1.22256776D-03 EMin= 1.60000000D-01
Linear search not attempted -- first point.
Iteration 1 RMS(Cart)= 0.04332831 RMS(Int)= 0.00131508
Iteration 2 RMS(Cart)= 0.00126852 RMS(Int)= 0.00000024
Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000000
ClnCor: largest displacement from symmetrization is 1.35D-15 for atom 3.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 1.81414 0.00518 0.00000 0.00931 0.00931 1.82345
R2 1.81414 0.00518 0.00000 0.00931 0.00931 1.82345
A1 1.91114 -0.01347 0.00000 -0.08358 -0.08358 1.82756
Item Value Threshold Converged?
Maximum Force 0.013475 0.000450 NO
RMS Force 0.008853 0.000300 NO
Maximum Displacement 0.043583 0.001800 NO
RMS Displacement 0.043969 0.001200 NO
Predicted change in Energy=-6.156597D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 8 0 -0.329839 -0.230049 0.000000
2 1 0 0.634245 -0.189737 0.000000
3 1 0 -0.613657 0.692192 0.000000
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3
1 O 0.000000
2 H 0.964926 0.000000
3 H 0.964926 1.528090 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 8 0 0.000000 0.000000 0.117867
2 1 0 0.000000 0.764045 -0.471469
3 1 0 0.000000 -0.764045 -0.471469
---------------------------------------------------------------------
Rotational constants (GHZ): 812.8687328 429.5010131 281.0177448
Basis read from rwf: (5D, 7F)
There are 18 symmetry adapted basis functions of A1 symmetry.
There are 4 symmetry adapted basis functions of A2 symmetry.
There are 7 symmetry adapted basis functions of B1 symmetry.
There are 12 symmetry adapted basis functions of B2 symmetry.
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
41 basis functions, 65 primitive gaussians, 43 cartesian basis functions
5 alpha electrons 5 beta electrons
 nuclear repulsion energy 9.1208935654 Hartrees.
NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 41 RedAO= T NBF= 18 4 7 12
NBsUse= 41 1.00D-06 NBFU= 18 4 7 12
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (A1) (A1) (B2) (A1) (B1)
Virtual (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (A1)
(B1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (A1)
(B1) (B2) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2)
(A1) (B1) (A1) (A2) (A1) (B2)
Harris functional with IExCor= 1009 diagonalized for initial guess.
ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5
AccDes= 0.00D+00
HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500
IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0=
0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 ints in memory in canonical form, NReq=1354274.
SCF Done: E(RTPSSh) = -76.4380572243 A.U. after 7 cycles
Convg = 0.2049D-08 -V/T = 2.0060
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1
NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 8 -0.002491244 -0.003525029 0.000000000
2 1 0.002614999 0.000794735 0.000000000
3 1 -0.000123755 0.002730295 0.000000000
-------------------------------------------------------------------
Cartesian Forces: Max 0.003525029 RMS 0.001931372

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.002645918 RMS 0.002277497
Search for a local minimum.
Step number 2 out of a maximum of 20
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 1 2
DE= -6.96D-04 DEPred=-6.16D-04 R= 1.13D+00
SS= 1.41D+00 RLast= 8.46D-02 DXNew= 5.0454D-01 2.5383D-01
Trust test= 1.13D+00 RLast= 8.46D-02 DXMaxT set to 3.00D-01
The second derivative matrix:
R1 R2 A1
R1 0.53875
R2 -0.01598 0.53875
A1 0.02796 0.02796 0.15251
ITU= 1 0
Use linear search instead of GDIIS.
Eigenvalues --- 0.14834 0.52694 0.55473
RFO step: Lambda=-2.05350415D-05 EMin= 1.48335037D-01
Quartic linear search produced a step of 0.13693.
Iteration 1 RMS(Cart)= 0.00495763 RMS(Int)= 0.00002431
Iteration 2 RMS(Cart)= 0.00002749 RMS(Int)= 0.00000000
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
ClnCor: largest displacement from symmetrization is 4.64D-15 for atom 3.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 1.82345 0.00265 0.00127 0.00429 0.00556 1.82901
R2 1.82345 0.00265 0.00127 0.00429 0.00556 1.82901
A1 1.82756 -0.00125 -0.01144 0.00177 -0.00967 1.81789
Item Value Threshold Converged?
Maximum Force 0.002646 0.000450 NO
RMS Force 0.002277 0.000300 NO
Maximum Displacement 0.005655 0.001800 NO
RMS Displacement 0.004966 0.001200 NO
Predicted change in Energy=-2.121303D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 8 0 -0.331953 -0.233042 0.000000
2 1 0 0.634864 -0.187931 0.000000
3 1 0 -0.612160 0.693378 0.000000
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3
1 O 0.000000
2 H 0.967869 0.000000
3 H 0.967869 1.527015 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 8 0 0.000000 0.000000 0.118967
2 1 0 0.000000 0.763507 -0.475866
3 1 0 0.000000 -0.763507 -0.475866
---------------------------------------------------------------------
Rotational constants (GHZ): 797.9164806 430.1060787 279.4645147
Basis read from rwf: (5D, 7F)
There are 18 symmetry adapted basis functions of A1 symmetry.
 There are 4 symmetry adapted basis functions of A2 symmetry.
There are 7 symmetry adapted basis functions of B1 symmetry.
There are 12 symmetry adapted basis functions of B2 symmetry.
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
41 basis functions, 65 primitive gaussians, 43 cartesian basis functions
5 alpha electrons 5 beta electrons
nuclear repulsion energy 9.0944612463 Hartrees.
NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 41 RedAO= T NBF= 18 4 7 12
NBsUse= 41 1.00D-06 NBFU= 18 4 7 12
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (A1) (A1) (B2) (A1) (B1)
Virtual (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (A1)
(B1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (A1)
(B1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2)
(A1) (B1) (A1) (A2) (A1) (B2)
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 ints in memory in canonical form, NReq=1354274.
SCF Done: E(RTPSSh) = -76.4380783692 A.U. after 6 cycles
Convg = 0.5795D-08 -V/T = 2.0062
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1
NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 8 -0.000052114 -0.000073739 0.000000000
2 1 0.000050723 0.000019438 0.000000000
3 1 0.000001391 0.000054302 0.000000000
-------------------------------------------------------------------
Cartesian Forces: Max 0.000073739 RMS 0.000039517

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.000051573 RMS 0.000045798
Search for a local minimum.
Step number 3 out of a maximum of 20
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Update second derivatives using D2CorX and points 1 2 3
DE= -2.11D-05 DEPred=-2.12D-05 R= 9.97D-01
SS= 1.41D+00 RLast= 1.25D-02 DXNew= 5.0454D-01 3.7395D-02
Trust test= 9.97D-01 RLast= 1.25D-02 DXMaxT set to 3.00D-01
The second derivative matrix:
R1 R2 A1
R1 0.53349
R2 -0.02125 0.53349
A1 0.02626 0.02626 0.15608
ITU= 1 1 0
Use linear search instead of GDIIS.
Eigenvalues --- 0.15225 0.51607 0.55473
RFO step: Lambda= 0.00000000D+00 EMin= 1.52246823D-01
Quartic linear search produced a step of 0.02168.
Iteration 1 RMS(Cart)= 0.00012047 RMS(Int)= 0.00000001
Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000
ClnCor: largest displacement from symmetrization is 1.40D-14 for atom 3.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 1.82901 0.00005 0.00012 -0.00001 0.00011 1.82912
R2 1.82901 0.00005 0.00012 -0.00001 0.00011 1.82912
A1 1.81789 -0.00003 -0.00021 -0.00003 -0.00024 1.81764
Item Value Threshold Converged?
Maximum Force 0.000052 0.000450 YES
RMS Force 0.000046 0.000300 YES
Maximum Displacement 0.000132 0.001800 YES
RMS Displacement 0.000120 0.001200 YES
Predicted change in Energy=-9.529195D-09
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 0.9679 -DE/DX = 0.0001 !
! R2 R(1,3) 0.9679 -DE/DX = 0.0001 !
! A1 A(2,1,3) 104.1571 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 8 0 -0.331953 -0.233042 0.000000
2 1 0 0.634864 -0.187931 0.000000
3 1 0 -0.612160 0.693378 0.000000
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3
1 O 0.000000
2 H 0.967869 0.000000
3 H 0.967869 1.527015 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 8 0 0.000000 0.000000 0.118967
 2 1 0 0.000000 0.763507 -0.475866
3 1 0 0.000000 -0.763507 -0.475866
---------------------------------------------------------------------
Rotational constants (GHZ): 797.9164806 430.1060787 279.4645147

**********************************************************************

Population analysis using the SCF density.

**********************************************************************

Orbital symmetries:
Occupied (A1) (A1) (B2) (A1) (B1)
Virtual (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (A1)
(B1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (A1)
(B1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2)
(A1) (B1) (A1) (A2) (A1) (B2)
The electronic state is 1-A1.
Alpha occ. eigenvalues -- -19.08222 -0.99510 -0.51261 -0.37449 -0.29499
Alpha virt. eigenvalues -- -0.02143 0.02663 0.10333 0.12214 0.13324
Alpha virt. eigenvalues -- 0.15154 0.18010 0.22692 0.28066 0.29218
Alpha virt. eigenvalues -- 0.32162 0.44173 0.49942 0.52193 0.62015
Alpha virt. eigenvalues -- 0.73479 0.90031 0.91355 0.94681 1.06047
Alpha virt. eigenvalues -- 1.18374 1.21757 1.30843 1.73518 1.75171
Alpha virt. eigenvalues -- 1.84784 2.11320 2.13293 2.27141 2.42503
Alpha virt. eigenvalues -- 2.66915 3.29349 3.30531 3.31894 3.63059
Alpha virt. eigenvalues -- 3.89776
Condensed to atoms (all electrons):
1 2 3
1 O 7.593429 0.322784 0.322784
2 H 0.322784 0.612802 -0.055085
3 H 0.322784 -0.055085 0.612802
Mulliken atomic charges:
1
1 O -0.238998
2 H 0.119499
3 H 0.119499
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 O 0.000000
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
Electronic spatial extent (au): <R**2>= 20.1185
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= -1.8396
Tot= 1.8396
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -7.7802 YY= -4.5036 ZZ= -6.4570
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -1.5333 YY= 1.7433 ZZ= -0.2100
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -0.9541
XYY= 0.0000
XXY= 0.0000 XXZ= -0.2250 XZZ= 0.0000
YZZ= 0.0000
YYZ= -1.2507 XYZ= 0.0000
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -7.7812 YYYY= -6.7996 ZZZZ= -8.1889
XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000
ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -2.7500 XXZZ= -2.7103
YYZZ= -2.2172
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 9.094461246333D+00 E-N=-1.987506615984D+02 KE= 7.596974445779D+01
Symmetry A1 KE= 6.791438984997D+01
Symmetry A2 KE= 2.757089665322D-34
Symmetry B1 KE= 4.449144412043D+00
Symmetry B2 KE= 3.606210195779D+00
1|1|UNPC-LAPTOP-T2A5HVJ6|FOpt|RTPSSh|Gen|H2O1|DIEGO|05-May-2021|0||# o
pt freq gen geom=connectivity tpssh||Agua||0,1|O,-0.3319532561,-0.2330
416269,0.|H,0.6348635687,-0.187930937,0.|H,-0.6121601381,0.6933782835,
0.||Version=IA32W-G09RevC.01|State=1-A1|HF=-76.4380784|RMSD=5.795e-009
|RMSF=3.952e-005|Dipole=0.4177155,0.5910538,0.|Quadrupole=0.8123606,0.
327589,-1.1399496,-0.6844765,0.,0.|PG=C02V [C2(O1),SGV(H2)]||@

There ain't no surer way to find out whether you

like people or hate them than to travel with them.
-- Mark Twain
Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds.
File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr=
1
Normal termination of Gaussian 09 at Wed May 05 15:47:55 2021.
Link1: Proceeding to internal job step number 2.
------------------------------------------------------------------
#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RTPSSh/ChkBas Freq
------------------------------------------------------------------
1/10=4,29=7,30=1,38=1,40=1/1,3;
2/12=2,40=1/2;
3/5=7,6=2,11=2,14=-4,16=1,25=1,30=1,67=1,70=2,71=2,74=-35,82=7,116=1/1,2,3;
4/5=101/1;
5/5=2,98=1/2;
8/6=4,10=90,11=11/1;
11/6=1,8=1,9=11,15=111,16=1/1,2,10;
10/6=1/2;
6/7=2,8=2,9=2,10=2,18=1,28=1/1;
7/8=1,10=1,25=1/1,2,3,16;
1/10=4,30=1/3;
99//99;
Structure from the checkpoint file: C:\G09W\Scratch\gxx.chk
----
Agua
----
Charge = 0 Multiplicity = 1
Redundant internal coordinates found in file.
O,0,-0.3319532561,-0.2330416269,0.
H,0,0.6348635687,-0.187930937,0.
H,0,-0.6121601381,0.6933782835,0.
Recover connectivity data from disk.

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
 ! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 0.9679 calculate D2E/DX2 analytically !
! R2 R(1,3) 0.9679 calculate D2E/DX2 analytically !
! A1 A(2,1,3) 104.1571 calculate D2E/DX2 analytically !
--------------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07
Number of steps in this run= 2 maximum allowed number of steps= 2.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 8 0 -0.331953 -0.233042 0.000000
2 1 0 0.634864 -0.187931 0.000000
3 1 0 -0.612160 0.693378 0.000000
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3
1 O 0.000000
2 H 0.967869 0.000000
3 H 0.967869 1.527015 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 8 0 0.000000 0.000000 0.118967
2 1 0 0.000000 0.763507 -0.475866
3 1 0 0.000000 -0.763507 -0.475866
---------------------------------------------------------------------
Rotational constants (GHZ): 797.9164806 430.1060787 279.4645147
Basis read from chk: C:\G09W\Scratch\gxx.chk (5D, 7F)
There are 18 symmetry adapted basis functions of A1 symmetry.
There are 4 symmetry adapted basis functions of A2 symmetry.
There are 7 symmetry adapted basis functions of B1 symmetry.
There are 12 symmetry adapted basis functions of B2 symmetry.
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
41 basis functions, 65 primitive gaussians, 43 cartesian basis functions
5 alpha electrons 5 beta electrons
nuclear repulsion energy 9.0944612463 Hartrees.
NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 41 RedAO= T NBF= 18 4 7 12
NBsUse= 41 1.00D-06 NBFU= 18 4 7 12
Initial guess read from the checkpoint file: C:\G09W\Scratch\gxx.chk
 B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (A1) (A1) (B2) (A1) (B1)
Virtual (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (A1)
(B1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (A1)
(B1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2)
(A1) (B1) (A1) (A2) (A1) (B2)
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 ints in memory in canonical form, NReq=1354274.
SCF Done: E(RTPSSh) = -76.4380783692 A.U. after 1 cycles
Convg = 0.4437D-09 -V/T = 2.0062
Range of M.O.s used for correlation: 1 41
NBasis= 41 NAE= 5 NBE= 5 NFC= 0 NFV= 0
NROrb= 41 NOA= 5 NOB= 5 NVA= 36 NVB= 36
Symmetrizing basis deriv contribution to polar:
IMax=3 JMax=2 DiffMx= 0.00D+00
G2DrvN: will do 4 centers at a time, making 1 passes doing MaxLOS=2.
Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00.
FoFDir/FoFCou used for L=0 through L=2.
End of G2Drv Frequency-dependent properties file 721 does not exist.
End of G2Drv Frequency-dependent properties file 722 does not exist.
IDoAtm=111
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
Keep R1 ints in memory in canonical form, NReq=1268782.
There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4.
9 vectors produced by pass 0 Test12= 2.00D-15 1.11D-08 XBig12= 5.38D+00
1.42D+00.
AX will form 9 AO Fock derivatives at one time.
9 vectors produced by pass 1 Test12= 2.00D-15 1.11D-08 XBig12= 1.41D+00
5.62D-01.
9 vectors produced by pass 2 Test12= 2.00D-15 1.11D-08 XBig12= 7.51D-03
3.44D-02.
9 vectors produced by pass 3 Test12= 2.00D-15 1.11D-08 XBig12= 4.87D-06
1.26D-03.
9 vectors produced by pass 4 Test12= 2.00D-15 1.11D-08 XBig12= 4.50D-09
2.41D-05.
4 vectors produced by pass 5 Test12= 2.00D-15 1.11D-08 XBig12= 2.28D-12
5.10D-07.
1 vectors produced by pass 6 Test12= 2.00D-15 1.11D-08 XBig12= 8.45D-16
1.25D-08.
Inverted reduced A of dimension 50 with in-core refinement.
Isotropic polarizability for W= 0.000000 9.60 Bohr**3.
End of Minotr Frequency-dependent properties file 721 does not exist.
End of Minotr Frequency-dependent properties file 722 does not exist.

**********************************************************************

Population analysis using the SCF density.

**********************************************************************

Orbital symmetries:
Occupied (A1) (A1) (B2) (A1) (B1)
 Virtual (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (A1)
(B1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (A1)
(B1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2)
(A1) (B1) (A1) (A2) (A1) (B2)
The electronic state is 1-A1.
Alpha occ. eigenvalues -- -19.08222 -0.99510 -0.51261 -0.37449 -0.29499
Alpha virt. eigenvalues -- -0.02143 0.02663 0.10333 0.12214 0.13324
Alpha virt. eigenvalues -- 0.15154 0.18010 0.22692 0.28066 0.29218
Alpha virt. eigenvalues -- 0.32162 0.44173 0.49942 0.52193 0.62015
Alpha virt. eigenvalues -- 0.73479 0.90031 0.91355 0.94681 1.06047
Alpha virt. eigenvalues -- 1.18374 1.21757 1.30843 1.73518 1.75171
Alpha virt. eigenvalues -- 1.84784 2.11320 2.13293 2.27141 2.42503
Alpha virt. eigenvalues -- 2.66915 3.29349 3.30531 3.31894 3.63059
Alpha virt. eigenvalues -- 3.89776
Condensed to atoms (all electrons):
1 2 3
1 O 7.593429 0.322784 0.322784
2 H 0.322784 0.612802 -0.055085
3 H 0.322784 -0.055085 0.612802
Mulliken atomic charges:
1
1 O -0.238998
2 H 0.119499
3 H 0.119499
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 O 0.000000
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
APT atomic charges:
1
1 O -0.472891
2 H 0.236445
3 H 0.236445
Sum of APT charges= 0.00000
APT Atomic charges with hydrogens summed into heavy atoms:
1
1 O 0.000000
2 H 0.000000
3 H 0.000000
Sum of APT charges= 0.00000
Electronic spatial extent (au): <R**2>= 20.1185
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= -1.8396
Tot= 1.8396
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -7.7802 YY= -4.5036 ZZ= -6.4570
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -1.5333 YY= 1.7433 ZZ= -0.2100
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -0.9541
XYY= 0.0000
XXY= 0.0000 XXZ= -0.2250 XZZ= 0.0000
YZZ= 0.0000
YYZ= -1.2507 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX= -7.7812 YYYY= -6.7996 ZZZZ= -8.1889
XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000
ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -2.7500 XXZZ= -2.7103
YYZZ= -2.2172
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 9.094461246333D+00 E-N=-1.987506616512D+02 KE= 7.596974447276D+01
Symmetry A1 KE= 6.791438984531D+01
Symmetry A2 KE= 7.991692994276D-34
Symmetry B1 KE= 4.449144443476D+00
Symmetry B2 KE= 3.606210183975D+00
Exact polarizability: 9.049 0.000 10.278 0.000 0.000 9.471
Approx polarizability: 10.013 0.000 13.325 0.000 0.000 12.143
Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1
NMatT=0.
Full mass-weighted force constant matrix:
Low frequencies --- -86.2186 -81.3244 -50.7740 -0.0023 -0.0019 -0.0018
Low frequencies --- 1632.6258 3751.8779 3863.1294
Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
activities (A**4/AMU), depolarization ratios for plane and unpolarized
incident light, reduced masses (AMU), force constants (mDyne/A),
and normal coordinates:
1 2 3
A1 A1 B2
Frequencies -- 1632.6258 3751.8779 3863.1291
Red. masses -- 1.0826 1.0452 1.0815
Frc consts -- 1.7002 8.6687 9.5096
IR Inten -- 65.7041 1.8267 45.6816
Atom AN X Y Z X Y Z X Y Z
1 8 0.00 0.00 0.07 0.00 0.00 0.05 0.00 0.07 0.00
2 1 0.00 -0.43 -0.56 0.00 0.58 -0.40 0.00 -0.56 0.43
3 1 0.00 0.43 -0.56 0.00 -0.58 -0.40 0.00 -0.56 -0.43

-------------------
- Thermochemistry -
-------------------
Temperature 298.150 Kelvin. Pressure 1.00000 Atm.
Atom 1 has atomic number 8 and mass 15.99491
Atom 2 has atomic number 1 and mass 1.00783
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 -- 2.26182 4.19604 6.45785
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) 38.29391 20.64181 13.41217
Rotational constants (GHZ): 797.91648 430.10608 279.46451
Zero-point vibrational energy 55313.1 (Joules/Mol)
13.22015 (Kcal/Mol)
Vibrational temperatures: 2348.98 5398.11 5558.17
(Kelvin)

Zero-point correction= 0.021068 (Hartree/Particle)

Thermal correction to Energy= 0.023903
Thermal correction to Enthalpy= 0.024847
Thermal correction to Gibbs Free Energy= 0.003405
Sum of electronic and zero-point Energies= -76.417011
Sum of electronic and thermal Energies= -76.414175
Sum of electronic and thermal Enthalpies= -76.413231
Sum of electronic and thermal Free Energies= -76.434674

E (Thermal) CV S
KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin
Total 14.999 6.008 45.130
Electronic 0.000 0.000 0.000
Translational 0.889 2.981 34.608
Rotational 0.889 2.981 10.515
Vibrational 13.222 0.047 0.007
Q Log10(Q) Ln(Q)
Total Bot 0.271638D-01 -1.566009 -3.605870
Total V=0 0.133174D+09 8.124420 18.707168
Vib (Bot) 0.204049D-09 -9.690265 -22.312659
Vib (V=0) 0.100038D+01 0.000165 0.000379
Electronic 0.100000D+01 0.000000 0.000000
Translational 0.300432D+07 6.477746 14.915562
Rotational 0.443107D+02 1.646509 3.791227
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 8 -0.000052112 -0.000073736 0.000000000
2 1 0.000050719 0.000019438 0.000000000
3 1 0.000001392 0.000054299 0.000000000
-------------------------------------------------------------------
Cartesian Forces: Max 0.000073736 RMS 0.000039516

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.000051570 RMS 0.000045796
Search for a local minimum.
Step number 1 out of a maximum of 2
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 0.52089
R2 -0.00675 0.52089
A1 0.03025 0.03025 0.16129
ITU= 0
Eigenvalues --- 0.15618 0.51926 0.52764
Angle between quadratic step and forces= 32.48 degrees.
Linear search not attempted -- first point.
Iteration 1 RMS(Cart)= 0.00011865 RMS(Int)= 0.00000001
Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000
ClnCor: largest displacement from symmetrization is 2.28D-14 for atom 3.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 1.82901 0.00005 0.00000 0.00011 0.00011 1.82912
R2 1.82901 0.00005 0.00000 0.00011 0.00011 1.82912
A1 1.81789 -0.00003 0.00000 -0.00024 -0.00024 1.81765
Item Value Threshold Converged?
Maximum Force 0.000052 0.000450 YES
 RMS Force 0.000046 0.000300 YES
Maximum Displacement 0.000131 0.001800 YES
RMS Displacement 0.000119 0.001200 YES
Predicted change in Energy=-9.573039D-09
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 0.9679 -DE/DX = 0.0001 !
! R2 R(1,3) 0.9679 -DE/DX = 0.0001 !
! A1 A(2,1,3) 104.1571 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

1|1|UNPC-LAPTOP-T2A5HVJ6|Freq|RTPSSh|Gen|H2O1|DIEGO|05-May-2021|0||#N
Geom=AllCheck Guess=TCheck SCRF=Check GenChk RTPSSh/ChkBas Freq||Agua|
|0,1|O,-0.3319532561,-0.2330416269,0.|H,0.6348635687,-0.187930937,0.|H
,-0.6121601381,0.6933782835,0.||Version=IA32W-G09RevC.01|State=1-A1|HF
=-76.4380784|RMSD=4.437e-010|RMSF=3.952e-005|ZeroPoint=0.0210677|Therm
al=0.023903|Dipole=0.4177155,0.5910538,0.|DipoleDeriv=-0.4112274,0.067
4625,0.,0.0674625,-0.363448,0.,0.,0.,-0.6439963,0.1327142,-0.0648995,0
.,-0.0541931,0.2546236,0.,0.,0.,0.3219982,0.2785133,-0.002563,0.,-0.01
32693,0.1088244,0.,0.,0.,0.3219982|Polar=10.0092077,-0.3806603,9.73961
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.,-0.00025376,-0.08058461,0.09441066,0.,-0.01630656,0.05029287,0.,0.09
689117,0.15596257,-0.46976052,0.,-0.01125904,-0.00248396,0.,-0.1447035
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005211,0.00007374,0.,-0.00005072,-0.00001944,0.,-0.00000139,-0.0000543
0,0.|||@

There ain't no surer way to find out whether you

like people or hate them than to travel with them.
-- Mark Twain
Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds.
File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr=
1
Normal termination of Gaussian 09 at Wed May 05 15:48:02 2021.