H and n20 Reaction

Entering Gaussian System, Link 0=g09
Input=H_N2Ooptdispersion.com
Output=H_N2Ooptdispersion.log
Initial command:
/gaussian/g09/l1.exe "/gaussian/scratch/Gau-23641.inp" -scrdir="/gaussian/scrat
ch/"
Entering Link 1 = /gaussian/g09/l1.exe PID=
23642.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
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This is part of the Gaussian(R) 09 program. It is based on
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the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
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--------------------------------------------------------------Cite this work as:
Gaussian 09, Revision D.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, 2013.
******************************************
Gaussian 09: EM64L-G09RevD.01 24-Apr-2013
9-Nov-2014
******************************************
%chk=H_N2Odispersion.chk
%mem=1000MB
Default route: MaxDisk=100GB
---------------------------------------------------------------------#N UB3LYP/cc-pVTZ Opt(MaxCycle=100) EmpiricalDispersion=GD3BJ Freq SCF
(MaxCycle=1000) Test
---------------------------------------------------------------------1/6=100,14=-1,18=20,19=15,26=3,38=1/1,3;
2/9=110,12=2,17=6,18=5,40=1/2;
3/5=16,6=1,11=2,16=1,25=1,30=1,71=1,74=-5,116=2,124=41/1,2,3;
4//1;
5/5=2,7=1000,38=5/2;
6/7=2,8=2,9=2,10=2,28=1/1;
7//1,2,3,16;
1/6=100,14=-1,18=20,19=15,26=3/3(2);
2/9=110/2;
99//99;
2/9=110/2;
3/5=16,6=1,11=2,16=1,25=1,30=1,71=1,74=-5,116=2,124=41/1,2,3;
4/5=5,16=3,69=1/1;
5/5=2,7=1000,38=5/2;
7//1,2,3,16;
1/6=100,14=-1,18=20,19=15,26=3/3(-5);
2/9=110/2;
6/7=2,8=2,9=2,10=2,19=2,28=1/1;
99/9=1/99;
----------H + N2O:Opt
----------Symbolic Z-matrix:
Charge = 0 Multiplicity = 2
N
0
-0.45058 -0.75854 -0.09637
N
0
0.67142 -0.74254 0.20063
O
0
-1.47458 -0.77254 -0.36737
H
0
1.48813 0.73854 0.37203
Add virtual bond connecting atoms H4
and N2
Dist= 3.21D+00.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
---------------------------!
Initial Parameters
!
! (Angstroms and Degrees) !
--------------------------
-------------------------
! Name Definition
Value
Derivative Info.
!
------------------------------------------------------------------------------! R1
R(1,2)
1.1608
estimate D2E/DX2
R(1,3)
1.0593
estimate D2E/DX2
R(2,4)
1.7
estimate D2E/DX2
A(1,2,4)
120.1449
estimate D2E/DX2
L(2,1,3,4,-1)
179.9675
estimate D2E/DX2
L(2,1,3,4,-2)
180.0068
estimate D2E/DX2
!
! R2
!
! R3
!
! A1
!
! A2
!
! A3
!
------------------------------------------------------------------------------Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
Number of steps in this run=
100 maximum allowed number of steps=
100.
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
-0.450581 -0.758537 -0.096373
2
7
0
0.671419 -0.742537
0.200627
3
8
0
-1.474581 -0.772537 -0.367373
4
1
0
1.488134
0.738543
0.372029
--------------------------------------------------------------------Distance matrix (angstroms):
1
2
3
4
1 N
0.000000
2 N
1.160754 0.000000
3 O
1.059346 2.220099 0.000000
4 H
2.493845 1.700000 3.407016 0.000000
Stoichiometry
HN2O(2)
Framework group C1[X(HN2O)]
Deg. of freedom
6
Full point group
C1
NOp 1
Largest Abelian subgroup
C1
NOp 1
Largest concise Abelian subgroup C1
NOp 1
Standard orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.080469 -0.053640
0.000027
2
7
0
-1.069412 -0.212142 -0.000013
3
8
0
1.129810
0.091609 -0.000012
4
1
0
-2.115877
1.127601
0.000000
--------------------------------------------------------------------Rotational constants (GHZ):

264.8312108
12.3002043
11.7542719
Standard basis: CC-pVTZ (5D, 7F)
There are 120 symmetry adapted cartesian basis functions of A symmetry.
There are 104 symmetry adapted basis functions of A symmetry.
104 basis functions, 173 primitive gaussians, 120 cartesian basis functio
ns
12 alpha electrons
11 beta electrons
nuclear repulsion energy
68.5673600687 Hartrees.
NAtoms=
4 NActive=
4 NUniq=
4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big
=F
Integral buffers will be
131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Nuclear repulsion after empirical dispersion term =
68.5645590492 Hartree
s.
One-electron integrals computed using PRISM.
NBasis= 104 RedAO= T EigKep= 6.94D-04 NBF= 104
NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104
ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn=
1 Acc
Des= 0.00D+00
Harris functional with IExCor= 402 and IRadAn=
1 diagonalized for initia
l guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn=
1 IDoV= 1 UseB2=F ITyADJ
=14
ICtDFT= 3500011 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
wScrn= 0.000000 ICntrl=
500 IOpCl= 0 I1Cent= 200000004 NGrid=
0
NMat0=
1 NMatS0=
1 NMatT0=
0 NMatD0=
1 NMtDS0=
0 NMtDT
0=
0
Petite list used in FoFCou.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
Keep R1 and R2 ints in memory in canonical form, NReq=32859320.
Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on
energy=1.00D-06.
No special actions if energy rises.
Integral accuracy reduced to 1.0D-05 until final iterations.
EnCoef did
1 forward-backward iterations
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(UB3LYP) = -185.199753806
A.U. after 16 cycles
NFock= 16 Conv=0.79D-08
-V/T= 2.0028
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7576 S= 0.5038
<L.S>= 0.000000000000E+00
Annihilation of the first spin contaminant:
S**2 before annihilation
0.7576, after
0.7500
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Alpha Orbitals:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
Beta Orbitals:
Occupied (A) (A)
Virtual (A) (A)
(A) (A)
(A) (A)
(A) (A)
(A) (A)
(A) (A)
(A) (A)
(A) (A)
The electronic state is
Alpha occ. eigenvalues
Alpha virt. eigenvalues
Beta occ. eigenvalues
Beta virt. eigenvalues
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A) (A) (A) (A) (A) (A)

(A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A)
2-A.
-- -19.25668 -14.55370
-- -0.63518 -0.62798
-- -0.34775 -0.23185
-- -0.00745 0.00276
-0.36910 0.37981
-0.50801 0.58097
-0.75157 0.77807
-0.99641 1.10885
-1.39566 1.61042
-1.79729 2.20890
-2.61795 2.71738
-3.03790 3.13577
-3.35893 3.50184
-3.62553 3.63861
-3.97151 4.01598
-4.14883 4.18540
-4.39653 4.55375
-4.94337 4.95911
-5.49784 5.84347
-6.09874 6.17629
-7.16741 7.47206
-- 14.82752 18.04308
-- -19.25384 -14.55052
-- -0.62894 -0.61844
-- -0.34565
-- -0.07649 -0.00389
-0.31763 0.37094
-0.49709 0.51220
-0.70428 0.77274
-0.97035 1.01029
-1.28130 1.41925
-1.75297 1.80112
-2.50602 2.62721
-2.97448 3.04795
-3.29638 3.41776
-3.60676 3.63870
-3.83438 3.98915
-4.13283 4.16824
-4.26516 4.43043
-4.88761 4.94901
-5.24012 5.50435
-5.92409 6.10317
-6.84914 7.17066
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
-14.40329 -1.36313 -1.08238

-0.62126 -0.50618 -0.36962
0.12372
0.42233
0.61591
0.81568
1.14583
1.64404
2.21742
2.73770
3.18240
3.53026
3.68461
4.05604
4.19639
4.60001
5.07058
5.84843
6.18050
7.88992
0.25197
0.46638
0.64852
0.88968
1.17740
1.70150
2.23643
2.84823
3.18853
3.55714
3.70351
4.08060
4.21276
4.62579
5.07101
5.90580
6.82529
7.90196
0.27623
0.48973
0.68665
0.96226
1.27868
1.74215
2.37359
2.96140
3.21671
3.56243
3.76557
4.12799
4.25653
4.86832
5.22804
5.91802
6.84148
8.03937
-14.40228 -1.35842 -1.07899

-0.61322 -0.49040 -0.35323
0.02405
0.38565
0.59153
0.81370
1.11068
1.61655
2.21025
2.73184
3.19994
3.52200
3.66628
4.04948
4.19607
4.55587
4.96447
5.84556
6.18584
7.47431
0.13184
0.42740
0.63897
0.83484
1.15482
1.65403
2.23153
2.74014
3.24536
3.53586
3.76977
4.06447
4.20600
4.60693
5.07724
5.85513
6.18990
7.89160
0.27829
0.47667
0.66556
0.90944
1.18464
1.70230
2.23944
2.86647
3.28798
3.58882
3.78459
4.08882
4.21487
4.63144
5.07784
5.91102
6.82662
7.90863
Beta virt. eigenvalues -8.04293 14.82899 18.04732

Condensed to atoms (all electrons):
1
2
3
4
1 N
5.459769 0.673013 0.631743 -0.047570
2 N
0.673013 6.661302 -0.098334 -0.019638
3 O
0.631743 -0.098334 7.485638 -0.000439
4 H -0.047570 -0.019638 -0.000439 1.115745
Atomic-Atomic Spin Densities.
1
2
3
4
1 N
0.178823 0.047838 -0.070379 -0.042535
2 N
0.047838 0.025077 -0.002851 -0.141239
3 O -0.070379 -0.002851 0.164852 0.000763
4 H -0.042535 -0.141239 0.000763 1.048054
Mulliken charges and spin densities:
1
2
1 N
0.283046 0.113746
2 N -0.216342 -0.071174
3 O -0.018607 0.092385
4 H -0.048097 0.865043
Sum of Mulliken charges = 0.00000 1.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1
2
1 N
0.283046 0.113746
2 N -0.264439 0.793868
3 O -0.018607 0.092385
Electronic spatial extent (au): <R**2>=
127.9150
Charge=
0.0000 electrons
Dipole moment (field-independent basis, Debye):
X=
1.2907
Y=
-0.2003
Z=
0.0001
Tot=
1.3061
Quadrupole moment (field-independent basis, Debye-Ang):
XX=
-21.1321 YY=
-17.2572 ZZ=
-16.3986
XY=
0.3238 XZ=
0.0000 YZ=
0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX=
-2.8695 YY=
1.0055 ZZ=
1.8640
XY=
0.3238 XZ=
0.0000 YZ=
0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX=
12.9449 YYY=
-3.1472 ZZZ=
0.0000
XYY=
5.1431
XXY=
-2.7236 XXZ=
0.0000 XZZ=
3.4869
YZZ=
-0.7449
YYZ=
0.0000 XYZ=
0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX=
-144.8287 YYYY=
-29.5650 ZZZZ=
-13.6502 X
XXY=
10.4203
XXXZ=
0.0000 YYYX=
7.7502 YYYZ=
0.0000 Z
ZZX=
0.0000
ZZZY=
0.0000 XXYY=
-30.9467 XXZZ=
-24.8787 Y
YZZ=
-7.0182
XXYZ=
0.0000 YYXZ=
0.0000 ZZXY=
1.9320
N-N= 6.856455904917D+01 E-N=-5.713276633892D+02 KE= 1.846908973374D+02
Isotropic Fermi Contact Couplings
Atom
a.u.
MegaHertz
Gauss
10(-4) cm-1
1 N(14)
0.02508
8.10467
2.89195
2.70343
2 N(14)
0.33473
108.15369
38.59192
36.07619
3 O(17)
0.01070
-6.48762
-2.31495
-2.16404
4 H(1)
0.26189
1170.62740
417.70895
390.47927
-------------------------------------------------------Center
---- Spin Dipole Couplings ---3XX-RR
3YY-RR
3ZZ-RR
-------------------------------------------------------1 Atom
-0.176319
0.357963
-0.181644
2 Atom
0.140687
-0.181746
0.041058
3 Atom
-0.230998
0.456374
-0.225376
4 Atom
0.000053
-0.009128
0.009075
-------------------------------------------------------XY
XZ
YZ
-------------------------------------------------------1 Atom
0.015099
-0.000001
0.000005
2 Atom
0.062626
-0.000005
0.000001
3 Atom
-0.008806
0.000000
0.000005
4 Atom
0.012487
0.000000
0.000000
--------------------------------------------------------------------------------------------------------------------------------------Anisotropic Spin Dipole Couplings in Principal Axis System
-------------------------------------------------------------------------------Atom
a.u.
MegaHertz
Gauss 10(-4) cm-1
Axes
Baa
-0.1816
-7.006
-2.500
-2.337 0.0002 0.0000 1.00
1 N(14) Bbb
-0.1767
-6.817
-2.432
-2.274 0.9996 -0.0282 -0.00
Bcc
0.3584
13.822
4.932
4.611 0.0282 0.9996 0.00
Baa
-0.1935
-7.462
-2.663
-2.489 -0.1842 0.9829 0.00
2 N(14) Bbb
0.0411
1.584
0.565
0.528 0.0000 0.0000 1.00
Bcc
0.1524
5.879
2.098
1.961 0.9829 0.1842 0.00
Baa
-0.2311
16.723
5.967
5.578 0.9999 0.0128 -0.00
3 O(17) Bbb
-0.2254
16.308
5.819
5.440 0.0001 0.0000 1.00
Bcc
0.4565
-33.031
-11.786
-11.018 -0.0128 0.9999 0.00
Baa
-0.0178
-9.520
-3.397
-3.175 -0.5722 0.8201 0.00
Bbb
0.0088
4.678
1.669
1.560 0.8201 0.5722 0.00
Bcc
0.0091
4.842
1.728
1.615 -0.0001 -0.0001 1.00
00
02
00
00
00
00
01
00
00
00
4 H(1)
01
00
-------------------------------------------------------------------------------Calling FoFJK, ICntrl=
2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMat
S=1 NMatT=0.
***** Axes restored to original set *****
------------------------------------------------------------------Center
Atomic
Forces (Hartrees/Bohr)
Number
Number
X
Y
Z
------------------------------------------------------------------1
7
0.335125801 -0.002364604
0.088918666
2
7
-0.044354095 -0.006108511 -0.011580571
3
8
-0.292321334
0.001305246 -0.077530773
4
1
0.001549627
0.007167869
0.000192678
------------------------------------------------------------------Cartesian Forces: Max
0.335125801 RMS
0.133503569
Berny optimization.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max
0.302384623 RMS
0.124904622
Search for a local minimum.
Step number 1 out of a maximum of 100
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
R3
A1
A2
R1
1.27302
R2
0.00000 2.24968
R3
0.00000 0.00000 0.07408
A1
0.00000 0.00000 0.00000 0.16000
A2
0.00000 0.00000 0.00000 0.00000 0.05801
A3
0.00000 0.00000 0.00000 0.00000 0.00000
A3
A3
0.05801
ITU= 0
Eigenvalues --0.05801 0.05801 0.07408 0.16000 1.27302
Eigenvalues --2.24968
RFO step: Lambda=-4.31411400D-02 EMin= 5.80101016D-02
Linear search not attempted -- first point.
Iteration 1 RMS(Cart)= 0.07890922 RMS(Int)= 0.00405435
Variable
Old X
-DE/DX Delta X Delta X Delta X
New X
(Linear)
(Quad) (Total)
R1
2.19351 -0.04427 0.00000 -0.03364 -0.03364 2.15987
R2
2.00187 0.30238 0.00000 0.13188 0.13188 2.13376
R3
3.21253 0.00701 0.00000 0.05979 0.05979 3.27232
A1
2.09692 -0.00696 0.00000 -0.03425 -0.03425 2.06267
A2
3.14103 -0.01062 0.00000 -0.10499 -0.10499 3.03603
A3
3.14171 -0.00001 0.00000 -0.00008 -0.00008 3.14163
Item
Value
Threshold Converged?
Maximum Force
0.302385
0.000450
NO
RMS
Force
0.124905
0.000300
NO
Maximum Displacement
0.107795
0.001800
NO
RMS
Displacement
0.082483
0.001200
NO
Predicted change in Energy=-2.231036D-02
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
-0.413400 -0.806911 -0.085026
2
7
0
0.691266 -0.778951
0.206987
3
8
0
-1.500561 -0.715494 -0.376005
4
1
0
1.457086
0.766288
0.362954
1
2
3
4
1 N
0.000000
2 N
1.142953 0.000000
3 O
1.129135 2.268924 0.000000
4 H
2.484826 1.731638 3.389605 0.000000
Stoichiometry
HN2O(2)
Deg. of freedom
6
Full point group
C1
NOp 1
C1
NOp 1
NOp 1
--------------------------------------------------------------------Center
Atomic
Atomic
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.051681 -0.103675
0.000009
2
7
0
-1.087016 -0.202219 -0.000005
3
8
0
1.160092
0.111665 -0.000004
4
1
0
-2.033388
1.247936
0.000002
220.4951800
11.9325490
11.3199469
ns
12 alpha electrons
11 beta electrons
66.8710016951 Hartrees.
NAtoms=
4 NActive=
4 NUniq=
=F
131072 words long.
66.8682002313 Hartree
s.
Initial guess from the checkpoint file: "H_N2Odispersion.chk"
B after Tr=
0.000000
0.000000
0.000000
Rot=
0.999978 -0.000004
0.000000
0.006616 Ang= -0.76 deg.
1 Acc
Des= 0.00D+00
l guess.
=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
0 FMFlag=
100000 FMFlg1=
0
NFxFlg=
0
NMat0=
1 NMatS0=
1 NMatT0=
0 NMatD0=
1 NMtDS0=
0 NMtDT
0=
0

energy=1.00D-06.
SCF Done: E(UB3LYP) = -185.227126869
-V/T= 2.0047
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7585 S= 0.5043
<L.S>= 0.000000000000E+00
0.7585, after
0.7500
Calling FoFJK, ICntrl=
S=1 NMatT=0.
------------------------------------------------------------------Center
Atomic
Number
Number
X
Y
Z
------------------------------------------------------------------1
7
0.114666076 -0.001383277
0.030443593
2
7
-0.018432431 -0.009428753 -0.004601844
3
8
-0.097026403
0.006065592 -0.025907480
4
1
0.000792758
0.004746437
0.000065732
0.114666076 RMS
0.045343266
Berny optimization.
Using GEDIIS/GDIIS optimizer.
0.100587507 RMS
0.041865971
Update second derivatives using D2CorX and points
1
2
DE= -2.74D-02 DEPred=-2.23D-02 R= 1.23D+00
TightC=F SS= 1.41D+00 RLast= 1.85D-01 DXNew= 5.0454D-01 5.5558D-01
Trust test= 1.23D+00 RLast= 1.85D-01 DXMaxT set to 5.05D-01
R1
R2
R3
A1
A2
R1
1.25200
R2
0.12616 1.52705
R3
0.00241 -0.01489 0.07381
A1
-0.00364 0.02353 0.00040 0.15945
A2
0.00709 -0.06044 -0.00060 0.00036 0.06487
A3
0.00000 0.00000 0.00000 0.00000 0.00000
A3
A3
0.05801
ITU= 1 0
Use linear search instead of GDIIS.
Eigenvalues --0.05801 0.06209 0.07378 0.15904 1.20379
Quartic linear search produced a step of 0.74156.

Variable
Old X
New X
(Linear)
(Quad) (Total)
R1
2.15987 -0.01832 -0.02495 -0.00384 -0.02878 2.13109
R2
2.13376 0.10059 0.09780 -0.01410 0.08370 2.21746
R3
3.27232 0.00459 0.04434 0.20512 0.24946 3.52178
A1
2.06267 -0.00471 -0.02540 -0.06437 -0.08977 1.97290
A2
3.03603 0.00445 -0.07786 -0.13006 -0.20792 2.82812
A3
3.14163 0.00000 -0.00006 -0.00028 -0.00034 3.14129
Item
Value
Maximum Force
0.100588
0.000450
NO
RMS
Force
0.041866
0.000300
NO
0.252495
0.001800
NO
RMS
Displacement
0.182397
0.001200
NO
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
-0.383860 -0.914636 -0.073811
2
7
0
0.706101 -0.885533
0.214106
3
8
0
-1.468960 -0.581879 -0.371746
4
1
0
1.381110
0.846980
0.340362
1
2
3
4
1 N
0.000000
2 N
1.127723 0.000000
3 O
1.173429 2.272954 0.000000
4 H
2.527835 1.863646 3.266747 0.000000
Stoichiometry
HN2O(2)
Deg. of freedom
6
Full point group
C1
NOp 1
C1
NOp 1
NOp 1
--------------------------------------------------------------------Center
Atomic
Atomic
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.033502 -0.200805 -0.000088
2
7
0
-1.094153 -0.188431
0.000055
3
8
0
1.153649
0.148773
0.000036
4
1
0
-1.804642
1.534469 -0.000061
143.2299485
12.1813222
11.2265356
ns
12 alpha electrons
11 beta electrons
66.0336493990 Hartrees.
NAtoms=
4 NActive=
4 NUniq=
=F
131072 words long.

66.0308349632 Hartree
s.
B after Tr=
0.000000
0.000000
0.000000
Rot=
0.999908
0.000010
0.000000
0.013528 Ang= 1.55 deg.
1 Acc
Des= 0.00D+00
l guess.
=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
0 FMFlag=
100000 FMFlg1=
0
NFxFlg=
0
NMat0=
1 NMatS0=
1 NMatT0=
0 NMatD0=
1 NMtDS0=
0 NMtDT
0=
0
energy=1.00D-06.
SCF Done: E(UB3LYP) = -185.228714583
-V/T= 2.0052
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7591 S= 0.5045
<L.S>= 0.000000000000E+00
0.7591, after
0.7500
S=1 NMatT=0.
------------------------------------------------------------------Center
Atomic
Number
Number
X
Y
Z
------------------------------------------------------------------1
7
0.013790233
0.028564277
0.002750672
2
7
0.013267538 -0.019950377
0.004144612
3
8
-0.027125874 -0.009970964 -0.006870962
4
1
0.000068103
0.001357064 -0.000024321
0.028564277 RMS
0.014402453
Berny optimization.
0.038819458 RMS
0.019443301

1
2
3
DE= -1.59D-03 DEPred=-9.24D-04 R= 1.72D+00
TightC=F SS= 1.41D+00 RLast= 3.48D-01 DXNew= 8.4853D-01 1.0451D+00
R1
R2
R3
A1
A2
R1
1.28458
R2
0.12174 1.06217
R3
0.01929 -0.11104 0.06444
A1
-0.01394 0.08743 0.00712 0.15468
A2
0.05321 -0.12857 0.01098 -0.00603 0.12196
A3
0.00005 -0.00007 0.00001 -0.00001 0.00006
A3
A3
0.05801
ITU= 1 1 0
Eigenvalues --0.04770 0.05801 0.10082 0.15003 1.04996
Quartic linear search produced a step of -0.40412.
Variable
Old X
New X
(Linear)
(Quad) (Total)
R1
2.13109 0.01346 0.01163 -0.02444 -0.01280 2.11828
R2
2.21746 0.02400 -0.03383 0.10926 0.07543 2.29289
R3
3.52178 0.00129 -0.10081 0.15307 0.05226 3.57404
A1
1.97290 -0.00157 0.03628 -0.07052 -0.03424 1.93866
A2
2.82812 0.03882 0.08402 0.28523 0.36925 3.19737
A3
3.14129 0.00003 0.00014 0.00013 0.00027 3.14156
Item
Value
Maximum Force
0.038819
0.000450
NO
RMS
Force
0.019443
0.000300
NO
0.291553
0.001800
NO
RMS
Displacement
0.203825
0.001200
NO
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
-0.390667 -0.770474 -0.080091
2
7
0
0.688319 -0.864559
0.208801
3
8
0
-1.562767 -0.736162 -0.391876
4
1
0
1.499506
0.836128
0.372077
1
2
3
4
1 N
0.000000
2 N
1.120947 0.000000
3 O
1.213345 2.333386 0.000000
4 H
2.521583 1.891300 3.526080 0.000000
Stoichiometry
HN2O(2)
Deg. of freedom
6
Full point group

C1
NOp 1
C1
NOp 1
NOp 1
--------------------------------------------------------------------Center
Atomic
Atomic
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.007515 -0.052704 -0.000009
2
7
0
-1.095815 -0.250656
0.000005
3
8
0
1.211878
0.094657
0.000004
4
1
0
-2.076929
1.366265
0.000001
186.8625262
11.2912474
10.6478467
ns
12 alpha electrons
11 beta electrons
64.8834296753 Hartrees.
NAtoms=
4 NActive=
4 NUniq=
=F
131072 words long.
64.8806670137 Hartree
s.
B after Tr=
0.000000
0.000000
0.000000
Rot=
0.999927 -0.000026 -0.000001 -0.012048 Ang= -1.38 deg.
1 Acc
Des= 0.00D+00
l guess.
=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
0 FMFlag=
100000 FMFlg1=
0
NFxFlg=
0
NMat0=
1 NMatS0=
1 NMatT0=
0 NMatD0=
1 NMtDS0=
0 NMtDT
0=
0
energy=1.00D-06.
SCF Done: E(UB3LYP) = -185.232315878
-V/T= 2.0060
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7541 S= 0.5021
<L.S>= 0.000000000000E+00

0.7541, after
0.7500
S=1 NMatT=0.
------------------------------------------------------------------Center
Atomic
Number
Number
X
Y
Z
------------------------------------------------------------------1
7
-0.047049093 -0.011332792 -0.012131518
2
7
0.004513716
0.000119754
0.001194632
3
8
0.038525380
0.004564091
0.010076275
4
1
0.004009996
0.006648946
0.000860611
0.047049093 RMS
0.018660642
Berny optimization.
0.039675553 RMS
0.017698575
1
2
3
4
DE= -3.60D-03 DEPred=-8.83D-03 R= 4.08D-01
Trust test= 4.08D-01 RLast= 3.82D-01 DXMaxT set to 8.49D-01
R1
R2
R3
A1
A2
R1
1.28640
R2
0.11319 1.06496
R3
0.01831 -0.11763 0.06157
A1
-0.00666 0.05117 0.01141 0.15467
A2
0.03261 -0.01979 -0.00056 -0.00978 0.14482
A3
0.00004 -0.00008 0.00001 0.00000 0.00006
A3
A3
0.05801
ITU= 0 1 1 0
Eigenvalues --0.04428 0.05801 0.13856 0.15955 1.03478
Variable
Old X
New X
(Linear)
(Quad) (Total)
R1
2.11828 0.00817 0.00458 0.00753 0.01211 2.13039
R2
2.29289 -0.03968 -0.02701 -0.01073 -0.03773 2.25516
R3
3.57404 0.00777 -0.01871 0.05838 0.03967 3.61371
A1
1.93866 0.00280 0.01226 0.01012 0.02237 1.96104
A2
3.19737 -0.01305 -0.13220 0.02043 -0.11177 3.08560
A3
3.14156 0.00000 -0.00010 0.00015 0.00006 3.14162
Item
Value
Maximum Force
0.039676
0.000450
NO
RMS
Force
0.017699
0.000300
NO
0.094320
0.001800
NO
RMS
Displacement
0.055289
0.001200
NO

Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
-0.398201 -0.820386 -0.080585
2
7
0
0.689845 -0.874481
0.209516
3
8
0
-1.544567 -0.696533 -0.388250
4
1
0
1.487314
0.856332
0.368229
1
2
3
4
1 N
0.000000
2 N
1.127355 0.000000
3 O
1.193378 2.319824 0.000000
4 H
2.562809 1.912292 3.489406 0.000000
Stoichiometry
HN2O(2)
Deg. of freedom
6
Full point group
C1
NOp 1
C1
NOp 1
NOp 1
--------------------------------------------------------------------Center
Atomic
Atomic
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.021599 -0.098207
0.000007
2
7
0
-1.097138 -0.237334 -0.000004
3
8
0
1.195757
0.115111 -0.000003
4
1
0
-2.037284
1.427895
0.000001
172.3011459
11.4759437
10.7593295
ns
12 alpha electrons
11 beta electrons
65.2023157558 Hartrees.
NAtoms=
4 NActive=
4 NUniq=
=F
131072 words long.
65.1995536964 Hartree
s.
B after Tr=
0.000000
0.000000
0.000000
Rot=
0.999999
0.000000
0.000000
0.001372 Ang= 0.16 deg.
1 Acc
Des= 0.00D+00
l guess.
=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
0 FMFlag=
100000 FMFlg1=
0
NFxFlg=
0
NMat0=
1 NMatS0=
1 NMatT0=
0 NMatD0=
1 NMtDS0=
0 NMtDT
0=
0
energy=1.00D-06.
SCF Done: E(UB3LYP) = -185.234344280
-V/T= 2.0058
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7542 S= 0.5021
<L.S>= 0.000000000000E+00
0.7542, after
0.7500
S=1 NMatT=0.
------------------------------------------------------------------Center
Atomic
Number
Number
X
Y
Z
------------------------------------------------------------------1
7
-0.010431460
0.002777497 -0.002847138
2
7
-0.007040894 -0.005889514 -0.001688700
3
8
0.014571856 -0.002505693
0.003937911
4
1
0.002900498
0.005617709
0.000597927
0.014571856 RMS
0.006365284
Berny optimization.
0.015272584 RMS
0.007037179
1
2
3
4
5
DE= -2.03D-03 DEPred=-1.58D-03 R= 1.28D+00
TightC=F SS= 1.41D+00 RLast= 1.27D-01 DXNew= 1.4270D+00 3.8109D-01
R1
R2
R3
A1
A2
R1
1.33232
R2
0.10761 0.94514
R3
0.00721 -0.04120 0.03464
A1
-0.00560 0.07374 0.00730 0.15188
A2
-0.00175 -0.08894 0.01566 -0.00801 0.16922
A3
0.00007 -0.00008 0.00000 0.00000 0.00003
A3
A3
0.05801
ITU= 1 0 1 1 0
Eigenvalues --0.03062 0.05801 0.14585 0.16012 0.93573
Variable
Old X
New X
(Linear)
(Quad) (Total)
R1
2.13039 -0.00426 0.00222 -0.00560 -0.00338 2.12701
R2
2.25516 -0.01527 -0.00693 -0.00224 -0.00917 2.24599
R3
3.61371 0.00634 0.00728 0.15986 0.16714 3.78085
A1
1.96104 0.00106 0.00411 -0.00152 0.00259 1.96363
A2
3.08560 0.00208 -0.02051 0.01428 -0.00624 3.07936
A3
3.14162 0.00000 0.00001 -0.00006 -0.00005 3.14157
Item
Value
Maximum Force
0.015273
0.000450
NO
RMS
Force
0.007037
0.000300
NO
0.087483
0.001800
NO
RMS
Displacement
0.055251
0.001200
NO
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
-0.412098 -0.838265 -0.083711
2
7
0
0.673780 -0.900071
0.206029
3
8
0
-1.552009 -0.699358 -0.390144
4
1
0
1.524717
0.902626
0.376736
1
2
3
4
1 N
0.000000
2 N
1.125566 0.000000
3 O
1.188526 2.312972 0.000000
4 H
2.644611 2.000738 3.552563 0.000000
Stoichiometry
HN2O(2)
Deg. of freedom
6
Full point group
C1
NOp 1
C1
NOp 1
NOp 1
--------------------------------------------------------------------Center
Atomic
Atomic
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.026029 -0.103550 -0.000007
2
7
0
-1.089783 -0.251411
0.000004
3
8
0
1.192265
0.125553
0.000003
4
1
0
-2.091843
1.480301 -0.000001
157.7200662
11.5028005
10.7209061
There
There
104
ns
12
are 120 symmetry adapted cartesian basis functions of A symmetry.

are 104 symmetry adapted basis functions of A symmetry.
basis functions, 173 primitive gaussians, 120 cartesian basis functio
alpha electrons
11 beta electrons
65.2261793129 Hartrees.
NAtoms=
4 NActive=
4 NUniq=
=F
131072 words long.
65.2234462930 Hartree
s.
B after Tr=
0.000000
0.000000
0.000000
Rot=
0.999993
0.000000
0.000000 -0.003677 Ang= -0.42 deg.
1 Acc
Des= 0.00D+00
l guess.
=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
0 FMFlag=
100000 FMFlg1=
0
NFxFlg=
0
NMat0=
1 NMatS0=
1 NMatT0=
0 NMatD0=
1 NMtDS0=
0 NMtDT
0=
0
energy=1.00D-06.
SCF Done: E(UB3LYP) = -185.235456539
-V/T= 2.0057
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
<L.S>= 0.000000000000E+00
0.7529, after
0.7500
S=1 NMatT=0.
------------------------------------------------------------------Center
Atomic
Number
Number
X
Y
Z
------------------------------------------------------------------1
7
-0.005358374
0.004963773 -0.001574616
2
7
-0.004999464 -0.006921584 -0.001113116
3
8
0.007794658 -0.003116975
0.002162746
4
1
0.002563179
0.005074787
0.000524986
0.007794658 RMS
0.004450855
Berny optimization.
0.008396932 RMS
0.004698854
2
3
4
5
6
DE= -1.11D-03 DEPred=-6.27D-04 R= 1.77D+00
R1
R2
R3
A1
A2
R1
1.35915
R2
0.11327 0.92382
R3
0.02356 0.01093 0.00454
A1
-0.00624 0.07560 0.00379 0.15182
A2
0.02455 0.00723 -0.00766 -0.01713 0.20330
A3
0.00012 0.00002 0.00000 -0.00001 0.00008
A3
A3
0.05801
ITU= 1 1 0 1 1 0
Eigenvalues --0.00367 0.05801 0.13946 0.20791 0.90360
Variable
Old X
New X
(Linear)
(Quad) (Total)
R1
2.12701 -0.00240 -0.00676 -0.00447 -0.01124 2.11578
R2
2.24599 -0.00840 -0.01834 0.00358 -0.01476 2.23123
R3
3.78085 0.00571 0.33428 0.23696 0.57123 4.35208
A1
1.96363 0.00060 0.00518 -0.00356 0.00162 1.96524
A2
3.07936 0.00483 -0.01247 0.06018 0.04771 3.12707
A3
3.14157 0.00000 -0.00010 0.00013 0.00003 3.14159
Item
Value
Maximum Force
0.008397
0.000450
NO
RMS
Force
0.004699
0.000300
NO
0.287586
0.001800
NO
RMS
Displacement
0.195991
0.001200
NO
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
-0.461761 -0.870905 -0.095891
2
7
0
0.614802 -0.977000
0.192740
3
8
0
-1.595248 -0.741973 -0.400306
4
1
0
1.676598
1.054810
0.412367

1
2
3
4
1 N
0.000000
2 N
1.119621 0.000000
3 O
1.180714 2.300275 0.000000
4 H
2.922205 2.303020 3.820189 0.000000
Stoichiometry
HN2O(2)
Deg. of freedom
6
Full point group
C1
NOp 1
C1
NOp 1
NOp 1
--------------------------------------------------------------------Center
Atomic
Atomic
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.036117 -0.093153
0.000000
2
7
0
-1.062045 -0.311310
0.000000
3
8
0
1.190738
0.153698
0.000000
4
1
0
-2.344408
1.601658
0.000000
125.6491214
11.4145915
10.4639905
ns
12 alpha electrons
11 beta electrons
65.1246366915 Hartrees.
NAtoms=
4 NActive=
4 NUniq=
=F
131072 words long.
65.1220271573 Hartree
s.
B after Tr=
0.000000
0.000000
0.000000
Rot=
0.999865
0.000000
0.000000 -0.016441 Ang= -1.88 deg.
1 Acc
Des= 0.00D+00
l guess.
=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
0 FMFlag=
100000 FMFlg1=
0
NFxFlg=
0
NMat0=
1 NMatS0=
1 NMatT0=
0 NMatD0=
1 NMtDS0=
0 NMtDT
0=
0

energy=1.00D-06.
SCF Done: E(UB3LYP) = -185.238138062
-V/T= 2.0055
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7507 S= 0.5004
<L.S>= 0.000000000000E+00
0.7507, after
0.7500
S=1 NMatT=0.
------------------------------------------------------------------Center
Atomic
Number
Number
X
Y
Z
------------------------------------------------------------------1
7
-0.003641673
0.000901947 -0.000992717
2
7
0.005769130 -0.003690804
0.001641695
3
8
-0.003548681
0.000098413 -0.000943839
4
1
0.001421223
0.002690444
0.000294861
0.005769130 RMS
0.002700305
Berny optimization.
0.007507967 RMS
0.003641827
6
7
DE= -2.68D-03 DEPred=-2.93D-03 R= 9.14D-01
TightC=F SS= 1.41D+00 RLast= 5.74D-01 DXNew= 1.4270D+00 1.7206D+00
Trust test= 9.14D-01 RLast= 5.74D-01 DXMaxT set to 1.43D+00
R1
R2
R3
A1
A2
R1
1.40439
R2
0.15952 0.94901
R3
0.01342 0.00545 0.00574
A1
-0.00802 0.07552 0.00381 0.15175
A2
0.01207 0.01068 -0.00845 -0.01791 0.19484
A3
0.00012 0.00002 0.00000 -0.00001 0.00008
A3
A3
0.05801
ITU= 1 1 1 0 1 1 0
Eigenvalues --0.00515 0.05801 0.13810 0.20122 0.90606
Variable
Old X
-DE/DX
Delta X Delta X Delta X

New X
(Linear)
(Quad) (Total)
R1
2.11578 0.00751 -0.00759 0.00794 0.00036 2.11613
R2
2.23123 0.00366 -0.00997 0.01154 0.00157 2.23280
R3
4.35208 0.00306 0.38568 0.09212 0.47780 4.82988
A1
1.96524 0.00006 0.00109 -0.01071 -0.00961 1.95563
A2
3.12707 0.00068 0.03221 -0.00922 0.02299 3.15006
A3
3.14159 0.00000 0.00002 -0.00004 -0.00002 3.14158
Item
Value
Maximum Force
0.007508
0.000450
NO
RMS
Force
0.003642
0.000300
NO
0.242997
0.001800
NO
RMS
Displacement
0.160359
0.001200
NO
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
-0.500479 -0.905423 -0.105098
2
7
0
0.572354 -1.045673
0.183575
3
8
0
-1.633701 -0.767370 -0.409729
4
1
0
1.796216
1.183399
0.440163
1
2
3
4
1 N
0.000000
2 N
1.119809 0.000000
3 O
1.181546 2.301334 0.000000
4 H
3.152030 2.555863 4.036353 0.000000
Stoichiometry
HN2O(2)
Deg. of freedom
6
Full point group
C1
NOp 1
C1
NOp 1
NOp 1
--------------------------------------------------------------------Center
Atomic
Atomic
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.043564 -0.091739 -0.000005
2
7
0
-1.043473 -0.360667
0.000003
3
8
0
1.192894
0.182292
0.000002
4
1
0
-2.543790
1.708508
0.000000
104.0355139
11.2540840
10.1555078
ns
12 alpha electrons
11 beta electrons
64.7862559493 Hartrees.
NAtoms=
4 NActive=
4 NUniq=
=F
131072 words long.

64.7837648952 Hartree
s.
B after Tr=
0.000000
0.000000
0.000000
Rot=
0.999916
0.000000
0.000000 -0.012992 Ang= -1.49 deg.
1 Acc
Des= 0.00D+00
l guess.
=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
0 FMFlag=
100000 FMFlg1=
0
NFxFlg=
0
NMat0=
1 NMatS0=
1 NMatT0=
0 NMatD0=
1 NMtDS0=
0 NMtDT
0=
0
energy=1.00D-06.
SCF Done: E(UB3LYP) = -185.239137083
-V/T= 2.0055
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7503 S= 0.5001
<L.S>= 0.000000000000E+00
0.7503, after
0.7500
S=1 NMatT=0.
------------------------------------------------------------------Center
Atomic
Number
Number
X
Y
Z
------------------------------------------------------------------1
7
-0.003132980 -0.001520184 -0.000786281
2
7
0.004876191 -0.000888734
0.001320767
3
8
-0.002344548
0.001260130 -0.000658926
4
1
0.000601337
0.001148787
0.000124441
0.004876191 RMS
0.002005661
Berny optimization.
0.005588748 RMS
0.002714394

7
8
DE= -9.99D-04 DEPred=-8.70D-04 R= 1.15D+00
Trust test= 1.15D+00 RLast= 4.78D-01 DXMaxT set to 1.44D+00
R1
R2
R3
A1
A2
R1
1.36248
R2
0.13939 0.93937
R3
0.00170 0.00003 0.00396
A1
-0.00803 0.07554 0.00402 0.15178
A2
0.01419 0.01221 -0.00425 -0.01738 0.20342
A3
0.00011 0.00002 -0.00001 -0.00001 0.00007
A3
A3
0.05801
ITU= 1 1 1 1 0 1 1
Eigenvalues --0.00377 0.05801 0.13910 0.20845 0.90502
Variable
Old X
New X
(Linear)
(Quad) (Total)
R1
2.11613 0.00559 0.00038 0.00258 0.00296 2.11909
R2
2.23280 0.00257 0.00167 0.00200 0.00366 2.23646
R3
4.82988 0.00130 0.50642 0.03619 0.54261 5.37249
A1
1.95563 -0.00012 -0.01019 -0.00686 -0.01705 1.93858
A2
3.15006 -0.00216 0.02437 -0.02535 -0.00099 3.14908
A3
3.14158 0.00000 -0.00002 0.00009 0.00007 3.14164
Item
Value
Maximum Force
0.005589
0.000450
NO
RMS
Force
0.002714
0.000300
NO
0.278473
0.001800
NO
RMS
Displacement
0.178097
0.001200
NO
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
-0.541936 -0.955577 -0.114582
2
7
0
0.527495 -1.129854
0.174255
3
8
0
-1.671976 -0.780397 -0.419469
4
1
0
1.920808
1.330760
0.468706
1
2
3
4
1 N
0.000000
2 N
1.121376 0.000000
3 O
1.183484 2.304843 0.000000
4 H
3.410670 2.842999 4.260744 0.000000
Stoichiometry
HN2O(2)
Deg. of freedom
6
Full point group

C1
NOp 1
C1
NOp 1
NOp 1
--------------------------------------------------------------------Center
Atomic
Atomic
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.053468 -0.101321
0.000015
2
7
0
-1.022752 -0.416334 -0.000007
3
8
0
1.191752
0.222628 -0.000006
4
1
0
-2.749028
1.842564
0.000000
83.7913239
11.0983874
9.8003099
ns
12 alpha electrons
11 beta electrons
64.4025098807 Hartrees.
NAtoms=
4 NActive=
4 NUniq=
=F
131072 words long.
64.4001612445 Hartree
s.
B after Tr=
0.000000
0.000000
0.000000
Rot=
0.999901
0.000000
0.000000 -0.014098 Ang= -1.62 deg.
1 Acc
Des= 0.00D+00
l guess.
=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
0 FMFlag=
100000 FMFlg1=
0
NFxFlg=
0
NMat0=
1 NMatS0=
1 NMatT0=
0 NMatD0=
1 NMtDS0=
0 NMtDT
0=
0
energy=1.00D-06.
SCF Done: E(UB3LYP) = -185.239535985
-V/T= 2.0056
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7501 S= 0.5001
<L.S>= 0.000000000000E+00

0.7501, after
0.7500
S=1 NMatT=0.
------------------------------------------------------------------Center
Atomic
Number
Number
X
Y
Z
------------------------------------------------------------------1
7
-0.001516106 -0.001101405 -0.000362573
2
7
0.000929949
0.000232929
0.000236464
3
8
0.000501563
0.000624345
0.000111115
4
1
0.000084594
0.000244132
0.000014994
0.001516106 RMS
0.000667009
Berny optimization.
0.001560531 RMS
0.000779530
Mixed Optimization -- En-DIIS/RFO-DIIS
8
9
DE= -3.99D-04 DEPred=-1.55D-04 R= 2.58D+00
R1
R2
R3
A1
A2
R1
1.37176
R2
0.15032 0.94868
R3
-0.00014 0.00070 0.00207
A1
-0.00653 0.07639 0.00446 0.15179
A2
0.01967 0.01386 -0.00151 -0.01773 0.20017
A3
0.00015 0.00005 0.00000 -0.00001 0.00007
A3
A3
0.05801
ITU= 1 1 1 1 1 0 1
Eigenvalues --0.00193 0.05801 0.13859 0.20542 0.90814
Variable
Old X
New X
(Linear)
(Quad) (Total)
R1
2.11909 0.00096 0.00158 -0.00083 0.00075 2.11984
R2
2.23646 -0.00041 0.00196 -0.00174 0.00022 2.23668
R3
5.37249 0.00025 0.29004 0.00525 0.29529 5.66778
A1
1.93858 -0.00023 -0.00911 -0.00198 -0.01110 1.92749
A2
3.14908 -0.00156 -0.00053 -0.00612 -0.00665 3.14243
A3
3.14164 0.00000 0.00004 -0.00013 -0.00010 3.14155
Item
Value
Maximum Force
0.001561
0.000450
NO
RMS
Force
0.000780
0.000300
NO
0.151135
0.001800
NO
RMS
Displacement
0.095808
0.001200
NO
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
-0.564030 -0.985143 -0.119509
2
7
0
0.502782 -1.177416
0.169137
3
8
0
-1.689801 -0.783246 -0.424123
4
1
0
1.985439
1.410737
0.483405
1
2
3
4
1 N
0.000000
2 N
1.121773 0.000000
3 O
1.183601 2.305373 0.000000
4 H
3.550147 2.999262 4.375449 0.000000
Stoichiometry
HN2O(2)
Deg. of freedom
6
Full point group
C1
NOp 1
C1
NOp 1
NOp 1
--------------------------------------------------------------------Center
Atomic
Atomic
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.059701 -0.108908 -0.000015
2
7
0
-1.009707 -0.447642
0.000007
3
8
0
1.188349
0.247554
0.000006
4
1
0
-2.856749
1.915409
0.000000
74.7229693
11.0423895
9.6206690
ns
12 alpha electrons
11 beta electrons
64.2522854165 Hartrees.
NAtoms=
4 NActive=
4 NUniq=
=F
131072 words long.
64.2500132883 Hartree
s.
B after Tr=
0.000000
0.000000
0.000000
Rot=
0.999968
0.000000
0.000000 -0.007954 Ang= -0.91 deg.
1 Acc
Des= 0.00D+00
l guess.
=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
0 FMFlag=
100000 FMFlg1=
0
NFxFlg=
0
NMat0=
1 NMatS0=
1 NMatT0=
0 NMatD0=
1 NMtDS0=
0 NMtDT
0=
0
energy=1.00D-06.
SCF Done: E(UB3LYP) = -185.239578595
-V/T= 2.0057
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7501 S= 0.5000
<L.S>= 0.000000000000E+00
0.7501, after
0.7500
S=1 NMatT=0.
------------------------------------------------------------------Center
Atomic
Number
Number
X
Y
Z
------------------------------------------------------------------1
7
-0.000465416 -0.000127471 -0.000125298
2
7
-0.000096820
0.000057591 -0.000024447
3
8
0.000592580
0.000048243
0.000158449
4
1
-0.000030345
0.000021636 -0.000008704
0.000592580 RMS
0.000231282
Berny optimization.
0.000596371 RMS
0.000299977
Swapping is turned off.
9 10
DE= -4.26D-05 DEPred=-3.04D-06 R= 1.40D+01
R1
R2
R3
A1
A2
R1
1.38142
R2
0.15493 0.94815
R3
0.00017 0.00254 0.00103
A1
-0.00538 0.07583 0.00518 0.15148
A2
A3
0.01162 0.00764 -0.00030 -0.01966 0.20482

0.00005 0.00002 -0.00001 -0.00002 0.00017
A3
A3
0.05801
ITU= 1 1 1 1 1 1 0
Eigenvalues --0.00085 0.05801 0.13809 0.21075 0.90569
En-DIIS/RFO-DIIS IScMMF=
0 using points:
10
9
RFO step: Lambda=-7.37832889D-07.
DidBck=F Rises=F RFO-DIIS coefs:
1.06455 -0.06455
Variable
Old X
New X
(Linear)
(Quad) (Total)
R1
2.11984 -0.00014 0.00005 -0.00009 -0.00004 2.11980
R2
2.23668 -0.00060 0.00001 -0.00051 -0.00049 2.23619
R3
5.66778 0.00000 0.01906 -0.00596 0.01310 5.68088
A1
1.92749 -0.00022 -0.00072 -0.00118 -0.00189 1.92560
A2
3.14243 -0.00034 -0.00043 -0.00137 -0.00180 3.14063
A3
3.14155 0.00000 -0.00001 0.00010 0.00009 3.14164
Item
Value
Maximum Force
0.000596
0.000450
NO
RMS
Force
0.000300
0.000300
YES
0.006472
0.001800
NO
RMS
Displacement
0.004394
0.001200
NO
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
-0.564631 -0.986998 -0.119641
2
7
0
0.501883 -1.180772
0.169015
3
8
0
-1.689514 -0.781460 -0.424087
4
1
0
1.986653
1.414162
0.483623
1
2
3
4
1 N
0.000000
2 N
1.121750 0.000000
3 O
1.183341 2.305091 0.000000
4 H
3.555073 3.006194 4.377088 0.000000
Stoichiometry
HN2O(2)
Deg. of freedom
6
Full point group
C1
NOp 1
C1
NOp 1
NOp 1
--------------------------------------------------------------------Center
Atomic
Atomic
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.060039 -0.109954
0.000013
2
7
0
-1.009210 -0.449115 -0.000007
3
8
0
1.187650
0.248918 -0.000006
4
1
0
-2.857003
1.922143
0.000000

74.1713168
11.0498503
9.6171172
ns
12 alpha electrons
11 beta electrons
64.2551699355 Hartrees.
NAtoms=
4 NActive=
4 NUniq=
=F
131072 words long.
64.2529006893 Hartree
s.
B after Tr=
0.000000
0.000000
0.000000
Rot=
1.000000
0.000000
0.000000 -0.000114 Ang= -0.01 deg.
energy=1.00D-06.
SCF Done: E(UB3LYP) = -185.239579528
A.U. after
7 cycles
-V/T= 2.0057
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7501 S= 0.5000
<L.S>= 0.000000000000E+00
0.7501, after
0.7500
S=1 NMatT=0.
------------------------------------------------------------------Center
Atomic
Number
Number
X
Y
Z
------------------------------------------------------------------1
7
-0.000131400
0.000091072 -0.000032224
2
7
-0.000031345 -0.000088115 -0.000008391
3
8
0.000197271 -0.000016759
0.000050187
4
1
-0.000034526
0.000013803 -0.000009573
0.000197271 RMS
0.000080935
Berny optimization.
0.000219773 RMS
0.000125496
9 10 11
DE= -9.33D-07 DEPred=-6.83D-07 R= 1.37D+00

R1
R2
R3
A1
A2
R1
1.37600
R2
0.13342 0.86875
R3
-0.00025 -0.00004 0.00116
A1
-0.02576 -0.01629 0.00611 0.11872
A2
0.00546 -0.00529 -0.00288 -0.07493 0.22481
A3
-0.00030 -0.00200 0.00009 0.00077 -0.00187
A3
A3
0.05809
ITU= 0 1 1 1 1 1 1
Eigenvalues --0.00084 0.05807 0.07957 0.26345 0.83598
0 using points:
11 10
9
1.60459 -0.60460
0.00000
Variable
Old X
New X
(Linear)
(Quad) (Total)
R1
2.11980 -0.00005 -0.00003 -0.00004 -0.00006 2.11974
R2
2.23619 -0.00020 -0.00030 0.00001 -0.00029 2.23590
R3
5.68088 -0.00001 0.00792 0.00009 0.00801 5.68890
A1
1.92560 -0.00022 -0.00114 -0.00186 -0.00300 1.92259
A2
3.14063 -0.00004 -0.00109 0.00000 -0.00109 3.13954
A3
3.14164 0.00000 0.00005 -0.00015 -0.00009 3.14154
Item
Value
Maximum Force
0.000220
0.000450
YES
RMS
Force
0.000125
0.000300
YES
0.006216
0.001800
NO
RMS
Displacement
0.003722
0.001200
NO
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
-0.564521 -0.988082 -0.119548
2
7
0
0.501580 -1.184062
0.169019
3
8
0
-1.688602 -0.778976 -0.423936
4
1
0
1.985934
1.416052
0.483375
1
2
3
4
1 N
0.000000
2 N
1.121717 0.000000
3 O
1.183189 2.304905 0.000000
4 H
3.556431 3.010436 4.375338 0.000000
Stoichiometry
HN2O(2)
Deg. of freedom
6
Full point group
C1
NOp 1
C1
NOp 1
NOp 1
---------------------------------------------------------------------
Center
Atomic
Atomic
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.060053 -0.110735 -0.000016
2
7
0
-1.009056 -0.450228
0.000008
3
8
0
1.187013
0.249676
0.000007
4
1
0
-2.853078
1.929332
0.000000
73.6966257
11.0606677
9.6172713
ns
12 alpha electrons
11 beta electrons
64.2583624885 Hartrees.
NAtoms=
4 NActive=
4 NUniq=
=F
131072 words long.
64.2560945446 Hartree
s.
B after Tr=
0.000000
0.000000
0.000000
Rot=
1.000000
0.000000
0.000000
0.000179 Ang= 0.02 deg.
energy=1.00D-06.
SCF Done: E(UB3LYP) = -185.239580078
A.U. after
7 cycles
-V/T= 2.0057
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7501 S= 0.5000
<L.S>= 0.000000000000E+00
0.7501, after
0.7500
S=1 NMatT=0.
------------------------------------------------------------------Center
Atomic
Number
Number
X
Y
Z
------------------------------------------------------------------1
7
0.000027505
0.000229321 -0.000006059
2
7
0.000049674 -0.000183085
0.000022014
3
8
-0.000039994 -0.000055138 -0.000005825
4
1
-0.000037185
0.000008903 -0.000010129
0.000229321 RMS
0.000089485
Berny optimization.
0.000218648 RMS
0.000108036

9 10 11 12
DE= -5.50D-07 DEPred=-3.60D-07 R= 1.53D+00
R1
R2
R3
A1
A2
R1
1.40885
R2
0.21346 1.03787
R3
-0.00373 -0.00748 0.00115
A1
-0.05678 -0.10671 0.00461 0.06412
A2
0.08363 0.16698 -0.00721 -0.11048 0.36794
A3
0.00176 0.00349 -0.00020 -0.00078 0.00362
A3
A3
0.05829
ITU= 0 0 1 1 1 1 1
Eigenvalues --0.00081 0.02535 0.05826 0.34976 0.97070
0 using points:
12 11 10
9
2.05328 -0.82975 -0.23828
0.01475
Variable
Old X
New X
(Linear)
(Quad) (Total)
R1
2.11974 0.00004 -0.00009 -0.00001 -0.00009 2.11965
R2
2.23590 0.00003 -0.00042 0.00000 -0.00041 2.23549
R3
5.68890 -0.00001 0.00701 -0.00004 0.00697 5.69587
A1
1.92259 -0.00022 -0.00342 -0.00337 -0.00679 1.91580
A2
3.13954 0.00014 -0.00145 0.00001 -0.00144 3.13810
A3
3.14154 0.00001 -0.00008 0.00018 0.00011 3.14165
Item
Value
Maximum Force
0.000219
0.000450
YES
RMS
Force
0.000108
0.000300
YES
0.010902
0.001800
NO
RMS
Displacement
0.007503
0.001200
NO
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
-0.563312 -0.989113 -0.119230
2
7
0
0.501869 -1.189831
0.169289
3
8
0
-1.685968 -0.773361 -0.423392
4
1
0
1.981802
1.417237
0.482243
1
2
3
4
1 N
0.000000
2 N
1.121669 0.000000
3 O
1.182971 2.304636 0.000000
4 H
3.553856 3.014124 4.367085 0.000000
Stoichiometry
HN2O(2)

Deg. of freedom
6
Full point group
C1
NOp 1
C1
NOp 1
NOp 1
--------------------------------------------------------------------Center
Atomic
Atomic
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.059702 -0.111941
0.000017
2
7
0
-1.009300 -0.451609 -0.000009
3
8
0
1.185871
0.250227 -0.000007
4
1
0
-2.839778
1.943030
0.000000
72.9519489
11.0858534
9.6234622
ns
12 alpha electrons
11 beta electrons
64.2665414946 Hartrees.
NAtoms=
4 NActive=
4 NUniq=
=F
131072 words long.
64.2642736041 Hartree
s.
B after Tr=
0.000000
0.000000
0.000000
Rot=
1.000000
0.000000
0.000000
0.000759 Ang= 0.09 deg.
energy=1.00D-06.
SCF Done: E(UB3LYP) = -185.239580980
A.U. after
8 cycles
-V/T= 2.0056
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7501 S= 0.5000
<L.S>= 0.000000000000E+00
0.7501, after
0.7500
S=1 NMatT=0.
------------------------------------------------------------------Center
Atomic
Number
Number
X
Y
Z
------------------------------------------------------------------1
7
0.000240508
0.000407109
0.000058274
2
7
0.000173382 -0.000312702
0.000051934
3
8
-0.000373874 -0.000098471 -0.000099476
4
1
-0.000040016
0.000004065 -0.000010731
-------------------------------------------------------------------
Cartesian Forces: Max
0.000407109 RMS
0.000207891
Berny optimization.
0.000374263 RMS
0.000243437
9 10 11 12 13
DE= -9.02D-07 DEPred=-6.26D-07 R= 1.44D+00
R1
R2
R3
A1
A2
R1
1.49614
R2
0.38462 1.36824
R3
-0.00455 -0.00892 0.00098
A1
-0.06842 -0.13018 0.00213 0.03331
A2
0.19781 0.38590 -0.00641 -0.10348 0.49697
A3
-0.00155 -0.00541 0.00018 0.00073 -0.00437
A3
A3
0.05842
ITU= 0 0 0 1 1 1 1
Eigenvalues --0.00084 0.00900 0.05837 0.35557 1.08049
0 using points:
13 12 11 10
9
4.78242 -2.89675 -3.43445
2.52162
0.02715
Variable
Old X
New X
(Linear)
(Quad) (Total)
R1
2.11965 0.00019 -0.00031 0.00016 -0.00016 2.11949
R2
2.23549 0.00036 -0.00056 0.00000 -0.00057 2.23492
R3
5.69587 -0.00002 -0.00795 -0.00124 -0.00919 5.68668
A1
1.91580 -0.00022 -0.02323 -0.00609 -0.02932 1.88648
A2
3.13810 0.00037 -0.00165 -0.00007 -0.00173 3.13637
A3
3.14165 -0.00001 0.00009 -0.00019 -0.00010 3.14155
Item
Value
Maximum Force
0.000374
0.000450
YES
RMS
Force
0.000243
0.000300
YES
0.049934
0.001800
NO
RMS
Displacement
0.034329
0.001200
NO
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
-0.554810 -0.988144 -0.116974
2
7
0
0.506508 -1.208575
0.171073
3
8
0
-1.672684 -0.749663 -0.420607
4
1
0
1.955378
1.411314
0.475418

1
2
3
4
1 N
0.000000
2 N
1.121587 0.000000
3 O
1.182670 2.304249 0.000000
4 H
3.522694 3.009263 4.316888 0.000000
Stoichiometry
HN2O(2)
Deg. of freedom
6
Full point group
C1
NOp 1
C1
NOp 1
NOp 1
--------------------------------------------------------------------Center
Atomic
Atomic
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.056646 -0.114778 -0.000014
2
7
0
-1.012684 -0.453142
0.000007
3
8
0
1.182336
0.247895
0.000006
4
1
0
-2.766416
1.992281
0.000000
71.0177139
11.1929880
9.6690626
ns
12 alpha electrons
11 beta electrons
64.2992405128 Hartrees.
NAtoms=
4 NActive=
4 NUniq=
=F
131072 words long.
64.2969624770 Hartree
s.
B after Tr=
0.000000
0.000000
0.000000
Rot=
0.999989
0.000000
0.000000
0.004681 Ang= 0.54 deg.
1 Acc
Des= 0.00D+00
l guess.
=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
0 FMFlag=
100000 FMFlg1=
0
NFxFlg=
0
NMat0=
1 NMatS0=
1 NMatT0=
0 NMatD0=
1 NMtDS0=
0 NMtDT
0=
0

energy=1.00D-06.
SCF Done: E(UB3LYP) = -185.239586321
A.U. after
9 cycles
-V/T= 2.0056
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7501 S= 0.5000
<L.S>= 0.000000000000E+00
0.7501, after
0.7500
S=1 NMatT=0.
------------------------------------------------------------------Center
Atomic
Number
Number
X
Y
Z
------------------------------------------------------------------1
7
0.000492841
0.000592114
0.000106947
2
7
0.000376638 -0.000480179
0.000117387
3
8
-0.000829342 -0.000117727 -0.000213517
4
1
-0.000040136
0.000005791 -0.000010817
0.000829342 RMS
0.000380806
Berny optimization.
0.000815827 RMS
0.000467511
9 10 11 12 13
14
DE= -5.34D-06 DEPred=-2.88D-06 R= 1.85D+00
R1
R2
R3
A1
A2
R1
1.64900
R2
0.68922 1.97351
R3
-0.00367 -0.00748 0.00088
A1
-0.03421 -0.06705 0.00018 0.00449
A2
0.36902 0.72923 -0.00439 -0.04563 0.67856
A3
0.00279 0.00451 -0.00009 -0.00011 0.00338
A3
A3
0.05846
ITU= 1 0 0 0 1 1 1
Eigenvalues --0.00077 0.00120 0.05844 0.34846 1.13255
0 using points:
14 13 12 11 10
6.89567 -7.80287 -0.29893
2.62802
-0.42189

Variable
Old X
New X
(Linear)
(Quad) (Total)
R1
2.11949 0.00044 -0.00062 0.00021 -0.00041 2.11909
R2
2.23492 0.00082 -0.00214 0.00038 -0.00176 2.23316
R3
5.68668 -0.00002 -0.07960 0.01942 -0.06019 5.62650
A1
1.88648 -0.00021 -0.15407 -0.02510 -0.17917 1.70731
A2
3.13637 0.00064 -0.00579 0.00010 -0.00569 3.13068
A3
3.14155 0.00000 -0.00055 0.00103 0.00048 3.14203
Item
Value
Maximum Force
0.000816
0.000450
NO
RMS
Force
0.000468
0.000300
NO
0.315852
0.001800
NO
RMS
Displacement
0.213066
0.001200
NO
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
-0.500737 -0.977984 -0.103116
2
7
0
0.529447 -1.318153
0.180577
3
8
0
-1.582555 -0.607230 -0.400969
4
1
0
1.788236
1.368298
0.432418
1
2
3
4
1 N
0.000000
2 N
1.121372 0.000000
3 O
1.181738 2.303076 0.000000
4 H
3.321331 2.977414 3.994932 0.000000
Stoichiometry
HN2O(2)
Deg. of freedom
6
Full point group
C1
NOp 1
C1
NOp 1
NOp 1
--------------------------------------------------------------------Center
Atomic
Atomic
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.033462 -0.128490
0.000151
2
7
0
-1.044228 -0.438425 -0.000078
3
8
0
1.165535
0.210503 -0.000064
4
1
0
-2.248916
2.284390
0.000002
63.3404506
11.8083197
9.9528482
ns
12 alpha electrons
11 beta electrons
64.4859400141 Hartrees.
NAtoms=
4 NActive=
4 NUniq=
=F

131072 words long.
64.4835868383 Hartree
s.
B after Tr=
0.000000
0.000000
0.000000
Rot=
0.999267
0.000000
0.000000
0.038277 Ang= -4.39 deg.
1 Acc
Des= 0.00D+00
l guess.
=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
0 FMFlag=
100000 FMFlg1=
0
NFxFlg=
0
NMat0=
1 NMatS0=
1 NMatT0=
0 NMatD0=
1 NMtDS0=
0 NMtDT
0=
0
energy=1.00D-06.
SCF Done: E(UB3LYP) = -185.239598332
-V/T= 2.0056
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7501 S= 0.5000
<L.S>= 0.000000000000E+00
0.7501, after
0.7500
S=1 NMatT=0.
------------------------------------------------------------------Center
Atomic
Number
Number
X
Y
Z
------------------------------------------------------------------1
7
0.001350635
0.000946958
0.000389180
2
7
0.000788829 -0.001076604
0.000210999
3
8
-0.002176478
0.000060299 -0.000607903
4
1
0.000037013
0.000069348
0.000007723
0.002176478 RMS
0.000904375
Berny optimization.
0.002162675 RMS
0.001159906

9 10 11 12 13
14 15
DE= -1.20D-05 DEPred=-6.62D-06 R= 1.81D+00
R1
R2
R3
A1
A2
R1
1.69295
R2
0.75918 2.07667
R3
0.00456 0.00976 0.00080
A1
-0.02173 -0.04225 -0.00007 0.00247
A2
0.39877 0.76601 0.00744 -0.02806 0.68356
A3
-0.00123 -0.00437 -0.00007 -0.00002 -0.00306
A3
A3
0.05851
ITU= 1 1 0 0 0 1 1
Eigenvalues --0.00062 0.00132 0.05849 0.34168 1.12849
Variable
Old X
New X
(Linear)
(Quad) (Total)
R1
2.11909 0.00112 0.00010 0.00003 0.00013 2.11921
R2
2.23316 0.00216 0.00042 0.00000 0.00042 2.23359
R3
5.62650 0.00008 0.01447 0.06060 0.07507 5.70156
A1
1.70731 -0.00001 0.04306 -0.03020 0.01286 1.72017
A2
3.13068 0.00146 0.00137 -0.00007 0.00130 3.13198
A3
3.14203 -0.00006 -0.00011 -0.00066 -0.00077 3.14125
Item
Value
Maximum Force
0.002163
0.000450
NO
RMS
Force
0.001160
0.000300
NO
0.055768
0.001800
NO
RMS
Displacement
0.034984
0.001200
NO
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
-0.510387 -0.985279 -0.105180
2
7
0
0.521633 -1.320131
0.178425
3
8
0
-1.594602 -0.621543 -0.403859
4
1
0
1.817747
1.391885
0.439524
1
2
3
4
1 N
0.000000
2 N
1.121438 0.000000
3 O
1.181962 2.303374 0.000000
4 H
3.371620 3.017137 4.050841 0.000000
Stoichiometry
HN2O(2)
Deg. of freedom
6
Full point group
C1
NOp 1
C1
NOp 1
NOp 1
--------------------------------------------------------------------Center
Atomic
Atomic
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.036852 -0.128500 -0.000118
2
7
0
-1.037569 -0.449814
0.000061
3
8
0
1.165952
0.221027
0.000050
4
1
0
-2.322601
2.279986 -0.000002
62.2102085
11.7516255
9.8844369
ns
12 alpha electrons
11 beta electrons
64.4305063165 Hartrees.
NAtoms=
4 NActive=
4 NUniq=
=F
131072 words long.
64.4281802085 Hartree
s.
B after Tr=
0.000000
0.000000
0.000000
Rot=
0.999981
0.000000
0.000000 -0.006214 Ang= 0.71 deg.
1 Acc
Des= 0.00D+00
l guess.
=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
0 FMFlag=
100000 FMFlg1=
0
NFxFlg=
0
NMat0=
1 NMatS0=
1 NMatT0=
0 NMatD0=
1 NMtDS0=
0 NMtDT
0=
0
energy=1.00D-06.
SCF Done: E(UB3LYP) = -185.239605161
-V/T= 2.0056
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7501 S= 0.5000
<L.S>= 0.000000000000E+00
0.7501, after
0.7500
S=1 NMatT=0.
------------------------------------------------------------------Center
Atomic
Number
Number
X
Y
Z
------------------------------------------------------------------1
7
0.001236600
0.000864195
0.000254733
2
7
0.000632519 -0.000897780
0.000219117
3
8
-0.001872199
0.000018218 -0.000474183
4
1
0.000003080
0.000015368
0.000000334
0.001872199 RMS
0.000781321
Berny optimization.
0.001841061 RMS
0.000990965
Update second derivatives using D2CorX and points 10 11 12 13 14
15 16
DE= -6.83D-06 DEPred=-4.88D-06 R= 1.40D+00
R1
R2
R3
A1
A2
R1
1.51761
R2
0.42009 1.42427
R3
-0.00312 -0.00638 0.00085
A1
-0.01068 -0.02140 0.00063 0.00194
A2
0.17051 0.32783 -0.00416 -0.01431 0.38904
A3
0.00411 0.00807 -0.00074 -0.00080 0.00618
A3
A3
0.06012
ITU= 1 1 1 0 0 0 1
Eigenvalues --0.00053 0.00158 0.06001 0.29217 1.06904
Variable
Old X
New X
(Linear)
(Quad) (Total)
R1
2.11921 0.00090 0.00003 0.00007 0.00010 2.11932
R2
2.23359 0.00184 0.00010 0.00049 0.00060 2.23418
R3
5.70156 0.00002 0.01822 0.00078 0.01900 5.72057
A1
1.72017 -0.00005 0.00312 -0.01227 -0.00914 1.71103
A2
3.13198 0.00130 0.00032 0.00233 0.00265 3.13463
A3
3.14125 0.00004 -0.00019 0.00068 0.00049 3.14174
Item
Value
Maximum Force
0.001841
0.000450
NO
RMS
Force
0.000991
0.000300
NO
0.015088
0.001800
NO
RMS
Displacement
0.008270
0.001200
NO
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
-0.509220 -0.985722 -0.105029
2
7
0
0.520421 -1.328115
0.178436
3
8
0
-1.592192 -0.616936 -0.403277
4
1
0
1.815382
1.395706
0.438780
1
2
3
4
1 N
0.000000
2 N
1.121493 0.000000
3 O
1.182279 2.303758 0.000000
4 H
3.372047 3.027194 4.046153 0.000000
Stoichiometry
HN2O(2)
Deg. of freedom
6
Full point group
C1
NOp 1
C1
NOp 1
NOp 1
--------------------------------------------------------------------Center
Atomic
Atomic
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.035735 -0.128336
0.000052
2
7
0
-1.038251 -0.451294 -0.000027
3
8
0
1.165532
0.220005 -0.000022
4
1
0
-2.306635
2.297362
0.000000
61.5716835
11.7693660
9.8806833
ns
12 alpha electrons
11 beta electrons
64.4175170764 Hartrees.
NAtoms=
4 NActive=
4 NUniq=
=F
131072 words long.
64.4151934578 Hartree
s.
B after Tr=
0.000000
0.000000
0.000000
Rot=
0.999999
0.000000
0.000000
0.001259 Ang= -0.14 deg.

energy=1.00D-06.
SCF Done: E(UB3LYP) = -185.239609510
-V/T= 2.0056
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7501 S= 0.5000
<L.S>= 0.000000000000E+00
0.7501, after
0.7500
S=1 NMatT=0.
------------------------------------------------------------------Center
Atomic
Number
Number
X
Y
Z
------------------------------------------------------------------1
7
0.000830401
0.000579434
0.000223328
2
7
0.000526342 -0.000642735
0.000148382
3
8
-0.001356925
0.000056514 -0.000371558
4
1
0.000000182
0.000006788 -0.000000152
0.001356925 RMS
0.000560497
Berny optimization.
0.001352429 RMS
0.000717970
16 17
DE= -4.35D-06 DEPred=-2.93D-06 R= 1.48D+00
R1
R2
R3
A1
A2
R1
1.38414
R2
0.15926 0.91944
R3
-0.00271 -0.00450 0.00112
A1
-0.00145 -0.00250 0.00056 0.00113
A2
-0.00523 -0.00772 -0.00161 -0.00088 0.17089
A3
0.00482 0.01185 -0.00026 -0.00027 0.01076
A3
A3
0.06126
ITU= 1 1 1 1 0 0 0
Eigenvalues --0.00056 0.00164 0.06003 0.17189 0.87028
0 using points:
17 16
3.25074 -2.25074
Variable
Old X
New X
(Linear)
(Quad) (Total)
2.11932 0.00071 0.00023 0.00017 0.00040 2.11971
2.23418 0.00135 0.00134 0.00021 0.00156 2.23574
5.72057 0.00001 0.04277 0.01067 0.05344 5.77401
1.71103 -0.00005 -0.02058 -0.04236 -0.06294 1.64809
3.13463 0.00087 0.00596 -0.00050 0.00545 3.14008
3.14174 -0.00002 0.00110 -0.00277 -0.00166 3.14008
Item
Value
Maximum Force
0.001352
0.000450
NO
RMS
Force
0.000718
0.000300
NO
0.088068
0.001800
NO
RMS
Displacement
0.063734
0.001200
NO
R1
R2
R3
A1
A2
A3
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
-0.495334 -0.985843 -0.100742
2
7
0
0.518896 -1.374719
0.179140
3
8
0
-1.564047 -0.574052 -0.397414
4
1
0
1.774876
1.399545
0.427926
1
2
3
4
1 N
0.000000
2 N
1.121705 0.000000
3 O
1.183104 2.304807 0.000000
4 H
3.335178 3.055473 3.965435 0.000000
Stoichiometry
HN2O(2)
Deg. of freedom
6
Full point group
C1
NOp 1
C1
NOp 1
NOp 1
--------------------------------------------------------------------Center
Atomic
Atomic
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.026730 -0.130832 -0.000541
2
7
0
-1.049808 -0.445930
0.000278
3
8
0
1.161691
0.203232
0.000231
4
1
0
-2.131986
2.411482 -0.000001
58.8162012
11.9372475
9.9232438
ns
12 alpha electrons
11 beta electrons
64.4119360024 Hartrees.
NAtoms=
4 NActive=
4 NUniq=
=F
131072 words long.

64.4096047812 Hartree
s.
B after Tr=
0.000000
0.000000
0.000000
Rot=
0.999894 -0.000001
0.000000
0.014574 Ang= -1.67 deg.
1 Acc
Des= 0.00D+00
l guess.
=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
0 FMFlag=
100000 FMFlg1=
0
NFxFlg=
0
NMat0=
1 NMatS0=
1 NMatT0=
0 NMatD0=
1 NMtDS0=
0 NMtDT
0=
0
energy=1.00D-06.
SCF Done: E(UB3LYP) = -185.239612072
-V/T= 2.0056
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
<L.S>= 0.000000000000E+00
0.7500, after
0.7500
S=1 NMatT=0.
------------------------------------------------------------------Center
Atomic
Number
Number
X
Y
Z
------------------------------------------------------------------1
7
0.000052815 -0.000031885 -0.000200872
2
7
0.000028346 -0.000004441
0.000118560
3
8
-0.000078461
0.000045844
0.000082809
4
1
-0.000002700 -0.000009518 -0.000000497
0.000200872 RMS
0.000078660
Berny optimization.
0.000207493 RMS
0.000093311
12
17
13
18
14
15
DE= -2.56D-06 DEPred=-5.39D-06 R= 4.76D-01

Trust test= 4.76D-01 RLast= 8.28D-02 DXMaxT set to 1.63D+00
R1
R2
R3
A1
A2
R1
1.38267
R2
0.15814 0.92098
R3
-0.00209 -0.00345 0.00101
A1
0.00034 0.00060 0.00044 0.00085
A2
-0.00288 -0.00009 -0.00098 0.00059 0.18181
A3
-0.00418 -0.00660 -0.00093 0.00050 -0.00436
A3
A3
0.06647
ITU= 0 1 1 1 1 0 0
Eigenvalues --0.00045 0.00137 0.06627 0.18198 0.87205
0 using points:
18 17 16
DidBck=T Rises=F RFO-DIIS coefs:
0.75898
1.05236 -0.81134
Variable
Old X
New X
(Linear)
(Quad) (Total)
R1
2.11971 0.00005 -0.00001 0.00006 0.00005 2.11976
R2
2.23574 0.00006 0.00011 0.00002 0.00013 2.23587
R3
5.77401 -0.00001 0.00254 0.00542 0.00796 5.78196
A1
1.64809 -0.00002 0.00775 -0.03492 -0.02717 1.62092
A2
3.14008 -0.00004 0.00083 -0.00074 0.00009 3.14017
A3
3.14008 0.00021 0.00080 0.00182 0.00261 3.14269
Item
Value
Maximum Force
0.000207
0.000450
YES
RMS
Force
0.000093
0.000300
YES
0.042245
0.001800
NO
RMS
Displacement
0.030764
0.001200
NO
16
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
-0.487760 -0.985190 -0.099707
2
7
0
0.519024 -1.392998
0.180220
3
8
0
-1.549393 -0.553443 -0.393693
4
1
0
1.752521
1.396562
0.422090
1
2
3
4
1 N
0.000000
2 N
1.121731 0.000000
3 O
1.183173 2.304903 0.000000
4 H
3.311174 3.059683 3.920543 0.000000
Stoichiometry
HN2O(2)
Deg. of freedom
6
Full point group
C1
NOp 1
C1
NOp 1

NOp 1
--------------------------------------------------------------------Center
Atomic
Atomic
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.022330 -0.132385
0.000398
2
7
0
-1.056684 -0.438992 -0.000204
3
8
0
1.159986
0.192633 -0.000169
4
1
0
-2.039415
2.458576
0.000001
58.0690608
12.0155937
9.9555935
ns
12 alpha electrons
11 beta electrons
64.4280161512 Hartrees.
NAtoms=
4 NActive=
4 NUniq=
=F
131072 words long.
64.4256762533 Hartree
s.
B after Tr=
0.000000
0.000000
0.000000
Rot=
0.999967
0.000000
0.000000
0.008098 Ang= 0.93 deg.
1 Acc
Des= 0.00D+00
l guess.
=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
0 FMFlag=
100000 FMFlg1=
0
NFxFlg=
0
NMat0=
1 NMatS0=
1 NMatT0=
0 NMatD0=
1 NMtDS0=
0 NMtDT
0=
0
energy=1.00D-06.
SCF Done: E(UB3LYP) = -185.239611783
-V/T= 2.0057
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
<L.S>= 0.000000000000E+00
0.7500, after
0.7500

S=1 NMatT=0.
------------------------------------------------------------------Center
Atomic
Number
Number
X
Y
Z
------------------------------------------------------------------1
7
-0.000082988 -0.000040370
0.000137772
2
7
0.000010932
0.000035825 -0.000079651
3
8
0.000077172
0.000011789 -0.000057041
4
1
-0.000005116 -0.000007244 -0.000001081
0.000137772 RMS
0.000061014
Berny optimization.
0.000153900 RMS
0.000074430
18 19
DE= 2.89D-07 DEPred=-7.06D-07 R=-4.09D-01
Trust test=-4.09D-01 RLast= 2.84D-02 DXMaxT set to 8.14D-01
R1
R2
R3
A1
A2
R1
1.38905
R2
0.16935 0.94116
R3
-0.00106 -0.00177 0.00095
A1
0.00197 0.00326 0.00032 0.00040
A2
0.00737 0.01830 -0.00027 0.00139 0.19521
A3
0.01985 0.03269 0.00065 0.00244 0.02118
A3
A3
0.15894
ITU= -1 0 1 1 1 1 0
Eigenvalues --0.00021 0.00108 0.14850 0.20370 0.88553
0 using points:
19 18 17 16
1.70023
0.33628 -3.55439
2.51788
Variable
Old X
New X
(Linear)
(Quad) (Total)
R1
2.11976 -0.00003 0.00019 -0.00018 0.00001 2.11977
R2
2.23587 -0.00005 0.00020 -0.00021 0.00000 2.23587
R3
5.78196 -0.00001 0.01311 -0.00111 0.01200 5.79397
A1
1.62092 -0.00002 -0.06124 -0.00627 -0.06751 1.55342
A2
3.14017 -0.00008 -0.00095 0.00027 -0.00068 3.13949
A3
3.14269 -0.00015 -0.00113 0.00006 -0.00107 3.14162
Item
Value
Maximum Force
0.000154
0.000450
YES
RMS
Force
0.000074
0.000300
YES
0.111080
0.001800
NO
RMS
Displacement
0.078987
0.001200
NO

Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
-0.468742 -0.982785 -0.094347
2
7
0
0.519160 -1.436997
0.181394
3
8
0
-1.509766 -0.501428 -0.384962
4
1
0
1.693740
1.386143
0.406824
1
2
3
4
1 N
0.000000
2 N
1.121736 0.000000
3 O
1.183170 2.304905 0.000000
4 H
3.246432 3.066036 3.801618 0.000000
Stoichiometry
HN2O(2)
Deg. of freedom
6
Full point group
C1
NOp 1
C1
NOp 1
NOp 1
--------------------------------------------------------------------Center
Atomic
Atomic
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.010290 -0.135835
0.000011
2
7
0
-1.076475 -0.413747 -0.000006
3
8
0
1.155955
0.159703 -0.000005
4
1
0
-1.784350
2.569454
0.000000
56.8236185
12.2013997
10.0445853
ns
12 alpha electrons
11 beta electrons
64.4815235003 Hartrees.
NAtoms=
4 NActive=
4 NUniq=
=F
131072 words long.
64.4791573148 Hartree
s.
B after Tr=
0.000000
0.000000
0.000000
Rot=
0.999729
0.000000
0.000000
0.023286 Ang= -2.67 deg.
1 Acc
Des= 0.00D+00
l guess.
=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
0 FMFlag=
100000 FMFlg1=
0
NFxFlg=
0
NMat0=
1 NMatS0=
1 NMatT0=
0 NMatD0=
1 NMtDS0=
0 NMtDT
0=
0
energy=1.00D-06.
SCF Done: E(UB3LYP) = -185.239614920
-V/T= 2.0056
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
<L.S>= 0.000000000000E+00
0.7500, after
0.7500
S=1 NMatT=0.
------------------------------------------------------------------Center
Atomic
Number
Number
X
Y
Z
------------------------------------------------------------------1
7
-0.000010931 -0.000014410
0.000002031
2
7
-0.000051845
0.000021835 -0.000016716
3
8
0.000064535 -0.000021309
0.000015572
4
1
-0.000001759
0.000013884 -0.000000887
0.000064535 RMS
0.000027131
Berny optimization.
0.000067526 RMS
0.000039390
19 20
DE= -3.14D-06 DEPred=-5.19D-07 R= 6.04D+00
R1
R2
R3
A1
A2
R1
1.41143
R2
0.19813 0.97940
R3
-0.00447 -0.00603 0.00145
A1
-0.00143 -0.00182 0.00056 0.00028
A2
0.01263 0.02625 -0.00127 -0.00143 0.19244
A3
0.01129 0.01309 -0.00116 -0.00026 0.00190

A3
A3
0.14180
ITU= 1 -1 0 1 1 1 1
Eigenvalues --0.00005 0.00161 0.14151 0.19159 0.90296
Eigenvalue
1 is 5.14D-05 Eigenvector:
A1
R3
A2
A3
R2
1
-0.92931 0.36928 -0.00459 0.00132 0.00062
R1
1
0.00017
0 using points:
20 19 18 17 16
0.25988
1.49301
0.27503 -3.49858
2.47065
Variable
Old X
New X
(Linear)
(Quad) (Total)
R1
2.11977 -0.00006 0.00018 -0.00018 0.00000 2.11977
R2
2.23587 -0.00007 0.00023 -0.00023 0.00000 2.23587
R3
5.79397 0.00001 0.00508 0.00273 0.00782 5.80179
A1
1.55342 -0.00001 -0.01260 -0.00742 -0.02001 1.53340
A2
3.13949 -0.00002 -0.00037 0.00021 -0.00015 3.13934
A3
3.14162 0.00000 -0.00016 0.00007 -0.00009 3.14153
Item
Value
Maximum Force
0.000068
0.000450
YES
RMS
Force
0.000039
0.000300
YES
0.031616
0.001800
NO
RMS
Displacement
0.023132
0.001200
NO
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
-0.463322 -0.982408 -0.092885
2
7
0
0.518438 -1.450487
0.181595
3
8
0
-1.497735 -0.486276 -0.382251
4
1
0
1.677009
1.384103
0.402451
1
2
3
4
1 N
0.000000
2 N
1.121735 0.000000
3 O
1.183169 2.304903 0.000000
4 H
3.229047 3.070173 3.767369 0.000000
Stoichiometry
HN2O(2)
Deg. of freedom
6
Full point group
C1
NOp 1
C1
NOp 1
NOp 1
--------------------------------------------------------------------Center
Atomic
Atomic
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.006505 -0.136726 -0.000024
2
7
0
-1.082728 -0.404794
0.000012
3
8
0
1.154753
0.148609
0.000010
4
1
0
-1.704458
2.601768
0.000000
56.5001293
12.2520370
10.0686526
ns
12 alpha electrons
11 beta electrons
64.4962258519 Hartrees.
NAtoms=
4 NActive=
4 NUniq=
=F
131072 words long.
64.4938525677 Hartree
s.
B after Tr=
0.000000
0.000000
0.000000
Rot=
0.999972
0.000000
0.000000
0.007539 Ang= 0.86 deg.
1 Acc
Des= 0.00D+00
l guess.
=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
0 FMFlag=
100000 FMFlg1=
0
NFxFlg=
0
NMat0=
1 NMatS0=
1 NMatT0=
0 NMatD0=
1 NMtDS0=
0 NMtDT
0=
0
energy=1.00D-06.
SCF Done: E(UB3LYP) = -185.239616100
-V/T= 2.0056
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
<L.S>= 0.000000000000E+00
0.7500, after
0.7500
S=1 NMatT=0.
------------------------------------------------------------------Center
Atomic
Number
Number
X
Y
Z
------------------------------------------------------------------1
7
-0.000000140 -0.000010877 -0.000009155
2
7
-0.000064996
0.000017170 -0.000012898
3
8
0.000060839 -0.000026965
0.000021548
4
1
0.000004297
0.000020672
0.000000506
0.000064996 RMS
0.000029193
Berny optimization.
0.000069196 RMS
0.000040916
20 21
DE= -1.18D-06 DEPred=-2.99D-07 R= 3.95D+00
R1
R2
R3
A1
A2
R1
1.34926
R2
0.08503 0.77640
R3
-0.00494 -0.00587 0.00203
A1
-0.00193 -0.00163 0.00125 0.00109
A2
-0.06014 -0.10151 -0.00012 -0.00019 0.11478
A3
-0.00174 -0.00893 -0.00082 -0.00017 -0.01212
A3
A3
0.13529
ITU= 1 1 -1 0 1 1 1
Eigenvalues --0.00022 0.00282 0.09355 0.13948 0.77671
0 using points:
21 20 19 18 17
2.98108 -4.01357
1.28213
0.72156
0.02880
Variable
Old X
New X
(Linear)
(Quad) (Total)
R1
2.11977 -0.00007 -0.00007 0.00004 -0.00003 2.11974
R2
2.23587 -0.00007 -0.00014 0.00009 -0.00005 2.23582
R3
5.80179 0.00002 -0.01642 0.00135 -0.01507 5.78672
A1
1.53340 0.00000 0.11975 -0.00074 0.11901 1.65241
A2
3.13934 -0.00001 0.00085 -0.00021 0.00064 3.13998
A3
3.14153 0.00001 0.00007 -0.00002 0.00005 3.14158
Item
Value
Maximum Force
0.000069
0.000450
YES
RMS
Force
0.000041
0.000300
YES
0.197668
0.001800
NO
RMS
Displacement
0.139595
0.001200
NO
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
-0.497432 -0.987364 -0.101798
2
7
0
0.517505 -1.373751
0.179022
3
8
0
-1.567293 -0.578031 -0.397888
4
1
0
1.781611
1.404078
0.429573
1
2
3
4
1 N
0.000000
2 N
1.121718 0.000000
3 O
1.183143 2.304860 0.000000
4 H
3.345950 3.062201 3.978518 0.000000
Stoichiometry
HN2O(2)
Deg. of freedom
6
Full point group
C1
NOp 1
C1
NOp 1
NOp 1
--------------------------------------------------------------------Center
Atomic
Atomic
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.027694 -0.130874 -0.000004
2
7
0
-1.048083 -0.448606
0.000002
3
8
0
1.161840
0.206083
0.000002
4
1
0
-2.151997
2.407694
0.000000
58.6668933
11.9224314
9.9087505
ns
12 alpha electrons
11 beta electrons
64.4007963590 Hartrees.
NAtoms=
4 NActive=
4 NUniq=
=F
131072 words long.
64.3984706491 Hartree
s.
B after Tr=
0.000000
0.000000
0.000000
Rot=
0.999172
0.000000
0.000000 -0.040698 Ang= -4.66 deg.
1 Acc
Des= 0.00D+00
l guess.
=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000

0 FMFlag=
100000 FMFlg1=
0
NFxFlg=
0
NMat0=
1 NMatS0=
1 NMatT0=
0 NMatD0=
1 NMtDS0=
0 NMtDT
0=
0
energy=1.00D-06.
SCF Done: E(UB3LYP) = -185.239612213
-V/T= 2.0057
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
<L.S>= 0.000000000000E+00
0.7500, after
0.7500
S=1 NMatT=0.
------------------------------------------------------------------Center
Atomic
Number
Number
X
Y
Z
------------------------------------------------------------------1
7
-0.000004530
0.000004942 -0.000002757
2
7
0.000019111 -0.000000041
0.000005790
3
8
-0.000007567
0.000013324 -0.000001728
4
1
-0.000007014 -0.000018225 -0.000001305
0.000019111 RMS
0.000009452
Berny optimization.
0.000029552 RMS
0.000016539
21 22
DE= 3.89D-06 DEPred=-5.98D-06 R=-6.51D-01
R1
R2
R3
A1
A2
R1
1.37690
R2
0.14167 0.88509
R3
-0.00190 -0.00215 0.00116
A1
-0.00040 -0.00034 0.00045 0.00031
A2
-0.02191 -0.03381 0.00030 -0.00081 0.15617
A3
0.00875 0.00999 -0.00166 -0.00023 0.00465
A3
A3
0.15684
ITU= -1 1 1 -1 0 1 1
Eigenvalues --0.00011 0.00133 0.15023 0.16087 0.84833

0 using points:
22 21 20 19 18
0.96781
2.92508 -3.45555
0.45161
0.11104
Variable
Old X
New X
(Linear)
(Quad) (Total)
R1
2.11974 0.00001 -0.00002 0.00001 0.00000 2.11974
R2
2.23582 0.00001 -0.00002 0.00003 0.00001 2.23583
R3
5.78672 -0.00002 0.01546 0.00023 0.01570 5.80242
A1
1.65241 -0.00003 -0.02073 -0.00016 -0.02089 1.63152
A2
3.13998 -0.00001 -0.00009 0.00001 -0.00008 3.13990
A3
3.14158 0.00000 0.00004 -0.00001 0.00002 3.14161
Item
Value
Maximum Force
0.000030
0.000450
YES
RMS
Force
0.000017
0.000300
YES
0.029251
0.001800
NO
RMS
Displacement
0.022719
0.001200
NO
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
-0.492556 -0.987829 -0.100500
2
7
0
0.516814 -1.389230
0.179315
3
8
0
-1.556502 -0.562577 -0.395493
4
1
0
1.766635
1.404568
0.425588
1
2
3
4
1 N
0.000000
2 N
1.121717 0.000000
3 O
1.183149 2.304865 0.000000
4 H
3.332308 3.070506 3.948047 0.000000
Stoichiometry
HN2O(2)
Deg. of freedom
6
Full point group
C1
NOp 1
C1
NOp 1
NOp 1
--------------------------------------------------------------------Center
Atomic
Atomic
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.024563 -0.132345
0.000005
2
7
0
-1.052778 -0.444732 -0.000002
3
8
0
1.160346
0.199070 -0.000002
4
1
0
-2.085264
2.446977
0.000000
57.8810434
11.9834644
9.9280084

ns
12 alpha electrons
11 beta electrons
64.4101415448 Hartrees.
NAtoms=
4 NActive=
4 NUniq=
=F
131072 words long.
64.4078121535 Hartree
s.
B after Tr=
0.000000
0.000000
0.000000
Rot=
0.999983
0.000000
0.000000
0.005762 Ang= 0.66 deg.
1 Acc
Des= 0.00D+00
l guess.
=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
0 FMFlag=
100000 FMFlg1=
0
NFxFlg=
0
NMat0=
1 NMatS0=
1 NMatT0=
0 NMatD0=
1 NMtDS0=
0 NMtDT
0=
0
energy=1.00D-06.
SCF Done: E(UB3LYP) = -185.239611595
-V/T= 2.0057
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
<L.S>= 0.000000000000E+00
0.7500, after
0.7500
S=1 NMatT=0.
------------------------------------------------------------------Center
Atomic
Number
Number
X
Y
Z
------------------------------------------------------------------1
7
-0.000009403
0.000010200 -0.000000880
2
7
0.000016949
0.000006374
0.000003311
3
8
0.000003735
0.000006197 -0.000000134
4
1
-0.000011281 -0.000022771 -0.000002297
0.000022771 RMS
0.000010147
Berny optimization.
0.000030863 RMS
0.000016842
22 23
DE= 6.18D-07 DEPred=-2.86D-07 R=-2.16D+00
Trust test=-2.16D+00 RLast= 2.61D-02 DXMaxT set to 2.04D-01
R1
R2
R3
A1
A2
R1
1.37631
R2
0.13996 0.87752
R3
0.00034 0.00012 0.00114
A1
0.00002 0.00020 0.00054 0.00035
A2
-0.03302 -0.05646 -0.00071 -0.00094 0.13831
A3
0.00968 0.01400 0.00009 0.00007 0.00604
A3
A3
0.15063
ITU= -1 -1 1 1 -1 0 1
Eigenvalues --0.00007 0.00140 0.13094 0.15302 0.84412
Eigenvalue
A1
R3
A2
A3
R1
1
0.89388 -0.44829 0.00382 -0.00030 0.00018
R2
1
0.00008
0 using points:
23 22 21 20 19
0.75086
0.12647
2.56996 -2.69780
0.25051
Variable
Old X
New X
(Linear)
(Quad) (Total)
R1
2.11974 0.00001 0.00000 0.00000 -0.00001 2.11973
R2
2.23583 0.00000 0.00000 0.00000 0.00000 2.23582
R3
5.80242 -0.00002 0.01406 0.00007 0.01414 5.81655
A1
1.63152 -0.00003 -0.04146 -0.00010 -0.04156 1.58995
A2
3.13990 -0.00001 -0.00026 0.00007 -0.00020 3.13970
A3
3.14161 0.00000 0.00003 -0.00003 0.00000 3.14161
Item
Value
Maximum Force
0.000031
0.000450
YES
RMS
Force
0.000017
0.000300
YES
0.064689
0.001800
NO
RMS
Displacement
0.047412
0.001200
NO
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Number
Number
Type
X
Y
Z
---------------------------------------------------------------------
1
7
0
-0.481400 -0.987000 -0.097567
2
7
0
0.516525 -1.417450
0.180097
3
8
0
-1.533137 -0.530914 -0.390263
4
1
0
1.732403
1.400296
0.416643
1
2
3
4
1 N
0.000000
2 N
1.121713 0.000000
3 O
1.183146 2.304859 0.000000
4 H
3.296137 3.077987 3.878713 0.000000
Stoichiometry
HN2O(2)
Deg. of freedom
6
Full point group
C1
NOp 1
C1
NOp 1
NOp 1
--------------------------------------------------------------------Center
Atomic
Atomic
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.017553 -0.134747
0.000005
2
7
0
-1.064011 -0.432170 -0.000002
3
8
0
1.157756
0.181119 -0.000002
4
1
0
-1.936842
2.519468
0.000000
56.8484359
12.1022414
9.9780528
ns
12 alpha electrons
11 beta electrons
64.4387291069 Hartrees.
NAtoms=
4 NActive=
4 NUniq=
=F
131072 words long.
64.4363864599 Hartree
s.
B after Tr=
0.000000
0.000000
0.000000
Rot=
0.999912
0.000000
0.000000
0.013273 Ang= 1.52 deg.
1 Acc
Des= 0.00D+00
l guess.
=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
0 FMFlag=
100000 FMFlg1=
0
NFxFlg=
0
NMat0=
1 NMatS0=
1 NMatT0=
0 NMatD0=
1 NMtDS0=
0 NMtDT
0=
0
energy=1.00D-06.
SCF Done: E(UB3LYP) = -185.239612225
-V/T= 2.0056
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
<L.S>= 0.000000000000E+00
0.7500, after
0.7500
S=1 NMatT=0.
------------------------------------------------------------------Center
Atomic
Number
Number
X
Y
Z
------------------------------------------------------------------1
7
-0.000007401
0.000010106 -0.000000330
2
7
0.000014561
0.000008604
0.000002601
3
8
0.000009670 -0.000000078
0.000001622
4
1
-0.000016829 -0.000018633 -0.000003894
0.000018633 RMS
0.000009965
Berny optimization.
0.000036233 RMS
0.000018864
23 24
DE= -6.30D-07 DEPred=-8.54D-07 R= 7.39D-01
Trust test= 7.39D-01 RLast= 4.39D-02 DXMaxT set to 2.04D-01
R1
R2
R3
A1
A2
R1
1.37714
R2
0.14060 0.87795
R3
0.00032 -0.00035 0.00005
A1
-0.00008 -0.00011 -0.00001 -0.00013
A2
-0.03570 -0.05781 0.00115 -0.00029 0.13897
A3
0.01387 0.02221 0.00124 0.00037 0.00909
A3
A3
0.19307
ITU= 0 -1 -1 1 1 -1 0
Eigenvalues --- -0.00013 0.00003 0.13199 0.19434 0.84463
Eigenvalue
R3
A1
A2
A3
R1
1
0.99798 -0.06280 -0.00808 -0.00590 -0.00039
R2
1
0.00007
RFO step: Lambda=-1.43522529D-04 EMin=-1.33458285D-04
I=
1 Eig= -1.33D-04 Dot1= 1.92D-05
I=
1 Stepn= 5.09D-01 RXN= 5.09D-01 EDone=F
Mixed
1 eigenvectors in step. Raw Step.Grad= 1.92D-05.
RFO eigenvector is Hessian eigenvector with negative curvature.
Taking step of 5.09D-01 in eigenvector direction(s). Step.Grad= 1.69D-06.
Skip linear search -- no minimum in search direction.
Maximum step size ( 0.204) exceeded in Quadratic search.
-- Step size not scaled.
Variable
Old X
New X
(Linear)
(Quad) (Total)
R1
2.11973 0.00000 0.00000 -0.00004 -0.00004 2.11969
R2
2.23582 -0.00001 0.00000 -0.00016 -0.00016 2.23566
R3
5.81655 -0.00002 0.00000 -0.03196 -0.03196 5.78459
A1
1.58995 -0.00004 0.00000 -0.50796 -0.50796 1.08199
A2
3.13970 -0.00001 0.00000 -0.00096 -0.00096 3.13874
A3
3.14161 0.00000 0.00000 0.00125 0.00125 3.14286
Item
Value
Maximum Force
0.000036
0.000450
YES
RMS
Force
0.000019
0.000300
YES
0.950040
0.001800
NO
RMS
Displacement
0.643331
0.001200
NO
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
-0.317841 -0.947606 -0.055902
2
7
0
0.478735 -1.701587
0.178984
3
8
0
-1.156166 -0.149840 -0.301688
4
1
0
1.229663
1.263965
0.287516
1
2
3
4
1 N
0.000000
2 N
1.121691 0.000000
3 O
1.183060 2.304748 0.000000
4 H
2.720984 3.061073 2.835169 0.000000
Stoichiometry
HN2O(2)
Deg. of freedom
6
Full point group
C1
NOp 1
C1
NOp 1
NOp 1
--------------------------------------------------------------------Center
Atomic
Atomic
Number
Number
Type
X
Y
Z
---------------------------------------------------------------------
1
7
0
-0.089718 -0.114298
0.000493
2
7
0
-1.209981 -0.057724 -0.000253
3
8
0
1.092001 -0.170600 -0.000210
4
1
0
0.361886
2.568947
0.000002
70.4384574
12.6840853
10.7485595
ns
12 alpha electrons
11 beta electrons
65.0875571238 Hartrees.
NAtoms=
4 NActive=
4 NUniq=
=F
131072 words long.
65.0848929796 Hartree
s.
B after Tr=
0.000000
0.000000
0.000000
Rot=
0.973551
0.000000
0.000000
0.228470 Ang= -26.41 deg.
1 Acc
Des= 0.00D+00
l guess.
=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
0 FMFlag=
100000 FMFlg1=
0
NFxFlg=
0
NMat0=
1 NMatS0=
1 NMatT0=
0 NMatD0=
1 NMtDS0=
0 NMtDT
0=
0
energy=1.00D-06.
SCF Done: E(UB3LYP) = -185.239322442
-V/T= 2.0056
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
<L.S>= 0.000000000000E+00
0.7500, after
0.7500
S=1 NMatT=0.
------------------------------------------------------------------Center
Atomic
Number
Number
X
Y
Z
------------------------------------------------------------------1
7
-0.000048985 -0.001475878
0.000228265
2
7
-0.000325273
0.000233374 -0.000194436
3
8
-0.000401858
0.000198648 -0.000208091
4
1
0.000776116
0.001043856
0.000174262
0.001475878 RMS
0.000605351
Berny optimization.
0.002960296 RMS
0.001347037
25 21
R1
R2
R3
A1
A2
R1
1.37828
R2
0.14021 0.87765
R3
-0.00107 -0.00052 0.00120
A1
-0.00127 0.00090 0.00260 0.00646
A2
-0.03722 -0.05622 0.00292 0.00059 0.14530
A3
0.00409 0.02085 0.00525 0.00006 0.03292
A3
A3
0.26927
ITU= 0 0 -1 -1 1 1 -1
Steepest descent instead of Quadratic search.
Steepest descent step scaled to max of 0.05000.
Variable
Old X
New X
(Linear)
(Quad) (Total)
R1
2.11969 -0.00054 0.00000 -0.00918 -0.00918 2.11051
R2
2.23566 0.00046 0.00000 0.00779 0.00779 2.24345
R3
5.78459 0.00121 0.00000 0.02041 0.02041 5.80500
A1
1.08199 0.00296 0.00000 0.05000 0.05000 1.13199
A2
3.13874 0.00034 0.00000 0.00567 0.00567 3.14441
A3
3.14286 -0.00021 0.00000 -0.00347 -0.00347 3.13939
Item
Value
Maximum Force
0.002960
0.000450
NO
RMS
Force
0.001347
0.000300
NO
0.107579
0.001800
NO
RMS
Displacement
0.071682
0.001200
NO
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
-0.333090 -0.954373 -0.058368
2
7
0
0.484209 -1.677555
0.178999
3
8
0
-1.203320 -0.188266 -0.313685
4
1
0
1.286592
1.285125
0.301964
1
2
3
4
1 N
0.000000
2 N
1.116832 0.000000
3 O
1.187184 2.304012 0.000000
4 H
2.787213 3.071874 2.957966 0.000000
Stoichiometry
HN2O(2)
Deg. of freedom
6
Full point group
C1
NOp 1
C1
NOp 1
NOp 1
--------------------------------------------------------------------Center
Atomic
Atomic
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
-0.083763 -0.117971 -0.000858
2
7
0
-1.200337 -0.094010
0.000442
3
8
0
1.103071 -0.146791
0.000364
4
1
0
0.164131
2.658196
0.000004
66.2878967
12.7079819
10.6636693
ns
12 alpha electrons
11 beta electrons
65.0066402227 Hartrees.
NAtoms=
4 NActive=
4 NUniq=
=F
131072 words long.
65.0040177461 Hartree
s.
B after Tr=
0.000000
0.000000
0.000000
Rot=
0.999801 -0.000001
0.000000 -0.019963 Ang= -2.29 deg.
1 Acc
Des= 0.00D+00
l guess.
=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
0 FMFlag=
100000 FMFlg1=
0
NFxFlg=
0
NMat0=
1 NMatS0=
1 NMatT0=
0 NMatD0=
1 NMtDS0=
0 NMtDT
0=
0

energy=1.00D-06.
SCF Done: E(UB3LYP) = -185.239391586
-V/T= 2.0055
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
<L.S>= 0.000000000000E+00
0.7500, after
0.7500
S=1 NMatT=0.
------------------------------------------------------------------Center
Atomic
Number
Number
X
Y
Z
------------------------------------------------------------------1
7
-0.012536668
0.008988017 -0.003932611
2
7
0.008157035 -0.006807796
0.002533561
3
8
0.003885567 -0.002920209
0.001291005
4
1
0.000494066
0.000739988
0.000108045
0.012536668 RMS
0.005764948
Berny optimization.
0.010819963 RMS
0.004944678
26 21
R1
R2
R3
A1
A2
R1
1.40916
R2
0.11769 0.88701
R3
-0.00020 -0.00156 0.00111
A1
-0.00377 0.00097 0.00205 0.00432
A2
-0.04091 -0.04765 0.00221 -0.00051 0.14166
A3
0.01356 0.02742 0.00485 0.00007 0.02565
A3
A3
0.25760
ITU= 0 0 0 -1 -1 1 1
Variable
Old X
New X
(Linear)
(Quad) (Total)
R1
2.11051 0.01082 0.00000 0.05000 0.05000 2.16051
R2
R3
A1
A2
A3
2.24345 -0.00501 0.00000 -0.02316 -0.02316 2.22030

5.80500 0.00085 0.00000 0.00392 0.00392 5.80892
1.13199 0.00169 0.00000 0.00781 0.00781 1.13980
3.14441 -0.00090 0.00000 -0.00417 -0.00417 3.14024
3.13939 0.00036 0.00000 0.00166 0.00166 3.14106
Item
Value
Maximum Force
0.010820
0.000450
NO
RMS
Force
0.004945
0.000300
NO
0.025025
0.001800
NO
RMS
Displacement
0.018997
0.001200
NO
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
-0.346333 -0.947547 -0.062744
2
7
0
0.496734 -1.679736
0.182717
3
8
0
-1.211577 -0.193895 -0.315376
4
1
0
1.295566
1.286109
0.304313
1
2
3
4
1 N
0.000000
2 N
1.143291 0.000000
3 O
1.174930 2.318220 0.000000
4 H
2.796387 3.073947 2.976607 0.000000
Stoichiometry
HN2O(2)
Deg. of freedom
6
Full point group
C1
NOp 1
C1
NOp 1
NOp 1
--------------------------------------------------------------------Center
Atomic
Atomic
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
-0.068960 -0.120795 -0.000210
2
7
0
-1.212077 -0.100833
0.000107
3
8
0
1.105818 -0.139720
0.000091
4
1
0
0.120715
2.669152
0.000000
65.8047156
12.5667373
10.5516815
ns
12 alpha electrons
11 beta electrons
64.6366998213 Hartrees.
NAtoms=
4 NActive=
4 NUniq=
=F
131072 words long.
64.6340853932 Hartree
s.

B after Tr=
0.000000
0.000000
0.000000
Rot=
0.999990
0.000001
0.000004 -0.004490 Ang= 0.51 deg.
1 Acc
Des= 0.00D+00
l guess.
=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
0 FMFlag=
100000 FMFlg1=
0
NFxFlg=
0
NMat0=
1 NMatS0=
1 NMatT0=
0 NMatD0=
1 NMtDS0=
0 NMtDT
0=
0
energy=1.00D-06.
SCF Done: E(UB3LYP) = -185.238409772
-V/T= 2.0061
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
<L.S>= 0.000000000000E+00
0.7500, after
0.7500
S=1 NMatT=0.
------------------------------------------------------------------Center
Atomic
Number
Number
X
Y
Z
------------------------------------------------------------------1
7
0.041114068 -0.036979606
0.011934191
2
7
-0.034516764
0.030014096 -0.010010116
3
8
-0.007079308
0.006275744 -0.002030760
4
1
0.000482004
0.000689766
0.000106685
0.041114068 RMS
0.021383567
Berny optimization.
0.046888344 RMS
0.019560652
27 21
R1
R2
R3
A1
A2
1.19584
0.11938 0.89443
0.00017 -0.00185 0.00113
0.00002 0.00155 0.00208 0.00431
-0.02470 -0.04400 0.00191 -0.00096 0.13882
0.01484 0.03478 0.00463 0.00018 0.01973
A3
A3
0.24783
ITU= 0 0 0 0 -1 -1 1
Variable
Old X
New X
(Linear)
(Quad) (Total)
R1
2.16051 -0.04689 0.00000 -0.05000 -0.05000 2.11051
R2
2.22030 0.00967 0.00000 0.01032 0.01032 2.23061
R3
5.80892 0.00080 0.00000 0.00085 0.00085 5.80977
A1
1.13980 0.00171 0.00000 0.00182 0.00182 1.14162
A2
3.14024 -0.00020 0.00000 -0.00021 -0.00021 3.14003
A3
3.14106 0.00008 0.00000 0.00009 0.00009 3.14115
Item
Value
Maximum Force
0.046888
0.000450
NO
RMS
Force
0.019561
0.000300
NO
0.025307
0.001800
NO
RMS
Displacement
0.015937
0.001200
NO
R1
R2
R3
A1
A2
A3
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
-0.338373 -0.955625 -0.060425
2
7
0
0.483342 -1.673106
0.178986
3
8
0
-1.205562 -0.195918 -0.313703
4
1
0
1.294984
1.289580
0.304053
1
2
3
4
1 N
0.000000
2 N
1.116832 0.000000
3 O
1.180390 2.297221 0.000000
4 H
2.800294 3.074396 2.973391 0.000000
Stoichiometry
HN2O(2)
Deg. of freedom
6
Full point group
C1
NOp 1
C1
NOp 1
NOp 1
--------------------------------------------------------------------Center
Atomic
Atomic
Number
Number
Type
X
Y
Z
---------------------------------------------------------------------
1
7
0
-0.080228 -0.120562 -0.000173
2
7
0
-1.196823 -0.097572
0.000089
3
8
0
1.099948 -0.143018
0.000074
4
1
0
0.139776
2.671077
0.000000
65.6851420
12.7867503
10.7031894
ns
12 alpha electrons
11 beta electrons
65.1737205706 Hartrees.
NAtoms=
4 NActive=
4 NUniq=
=F
131072 words long.
65.1711041301 Hartree
s.
B after Tr=
0.000000
0.000000
0.000000
Rot=
0.999998
0.000000 -0.000001
0.002060 Ang= -0.24 deg.
1 Acc
Des= 0.00D+00
l guess.
=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
0 FMFlag=
100000 FMFlg1=
0
NFxFlg=
0
NMat0=
1 NMatS0=
1 NMatT0=
0 NMatD0=
1 NMtDS0=
0 NMtDT
0=
0
energy=1.00D-06.
SCF Done: E(UB3LYP) = -185.239414120
-V/T= 2.0054
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
<L.S>= 0.000000000000E+00
0.7500, after
0.7500
S=1 NMatT=0.
------------------------------------------------------------------Center
Atomic
Number
Number
X
Y
Z
------------------------------------------------------------------1
7
-0.005556449
0.003635606 -0.001650211
2
7
0.008786726 -0.007668158
0.002596168
3
8
-0.003687115
0.003347528 -0.001046131
4
1
0.000456838
0.000685023
0.000100174
0.008786726 RMS
0.004244068
Berny optimization.
0.011864243 RMS
0.005318454
28 21
R1
R2
R3
A1
A2
R1
1.21502
R2
0.10648 0.87705
R3
0.00053 -0.00372 0.00116
A1
0.00028 -0.00129 0.00202 0.00401
A2
-0.01256 -0.03338 0.00270 0.00052 0.13590
A3
0.01092 0.03669 0.00445 -0.00070 0.01518
A3
A3
0.23975
ITU= 0 0 0 0 0 -1 -1
Energy rises -- skip Quadratic/GDIIS search.
Variable
Old X
New X
(Linear)
(Quad) (Total)
R1
2.11051 0.01186 0.00891 0.00000 0.00891 2.11942
R2
2.23061 0.00509 0.00505 0.00000 0.00505 2.23567
R3
5.80977 0.00079 -0.00768 0.00000 -0.00768 5.80209
A1
1.14162 0.00155 0.37687 0.00000 0.37687 1.51849
A2
3.14003 -0.00021 -0.00066 0.00000 -0.00066 3.13937
A3
3.14115 0.00007 0.00037 0.00000 0.00037 3.14151
Item
Value
Maximum Force
0.011864
0.000450
NO
RMS
Force
0.005318
0.000300
NO
0.693359
0.001800
NO
RMS
Displacement
0.474279
0.001200
NO
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
-0.458341 -0.981943 -0.091573
2
7
0
0.519002 -1.459255
0.182004
3
8
0
-1.488163 -0.476073 -0.380021
4
1
0
1.661893
1.382202
0.398500
1
2
3
4
1 N
0.000000
2 N
1.121548 0.000000
3 O
1.183063 2.304610 0.000000
4 H
3.213214 3.070334 3.739269 0.000000
Stoichiometry
HN2O(2)
Deg. of freedom
6
Full point group
C1
NOp 1
C1
NOp 1
NOp 1
--------------------------------------------------------------------Center
Atomic
Atomic
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.003491 -0.137148 -0.000029
2
7
0
-1.087548 -0.396963
0.000015
3
8
0
1.153760
0.139478
0.000012
4
1
0
-1.641681
2.622952
0.000000
56.4050391
12.2913935
10.0921766
ns
12 alpha electrons
11 beta electrons
64.5179768258 Hartrees.
NAtoms=
4 NActive=
4 NUniq=
=F
131072 words long.
64.5155962626 Hartree
s.
Lowest energy guess from the checkpoint file: "H_N2Odispersion.chk"
B after Tr=
0.000000
0.000000
0.000000
Rot=
0.999982
0.000000
0.000000
0.005986 Ang= 0.69 deg.
B after Tr=
0.000000
0.000000
0.000000
Rot=
0.983618
0.000000
0.000000 -0.180265 Ang= 20.77 deg.
energy=1.00D-06.
SCF Done: E(UB3LYP) = -185.239616401
A.U. after
9 cycles
-V/T= 2.0056
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
<L.S>= 0.000000000000E+00
0.7500, after
0.7500
S=1 NMatT=0.
------------------------------------------------------------------Center
Atomic
Number
Number
X
Y
Z
------------------------------------------------------------------1
7
-0.000248205
0.000086427 -0.000080060
2
7
0.000330170 -0.000174762
0.000098818
3
8
-0.000095141
0.000057625 -0.000021311
4
1
0.000013176
0.000030710
0.000002553
0.000330170 RMS
0.000141054
Berny optimization.
0.000386684 RMS
0.000165604
21 29
R1
R2
R3
A1
A2
R1
1.50135
R2
0.21212 0.90981
R3
0.00269 -0.00209 0.00080
A1
-0.00777 -0.00515 0.00088 0.00137
A2
-0.02305 -0.03198 0.00255 0.00025 0.13511
A3
0.01031 0.03156 0.00552 -0.00061 0.01263
A3
A3
0.23525
ITU= 0 0 0 0 0 0 -1
Eigenvalues --0.00001 0.00193 0.13176 0.23587 0.84354
Maximum step size ( 0.204) exceeded in Quadratic search.
-- Step size scaled by 0.224
Variable
Old X
New X
(Linear)
(Quad) (Total)
R1
2.11942 0.00039 0.00005 -0.00086 -0.00081 2.11861
R2
2.23567 0.00011 0.00003 0.00001 0.00003 2.23570
R3
5.80209 0.00003 -0.00004 0.16850 0.16846 5.97055
A1
1.51849 0.00002 0.00203 -0.11415 -0.11211 1.40638
A2
3.13937 -0.00003 0.00000 -0.00277 -0.00277 3.13659
A3
3.14151 0.00001 0.00000 -0.00405 -0.00405 3.13747
Item
Value
Maximum Force
0.000387
0.000450
YES
RMS
Force
0.000166
0.000300
YES
0.174740
0.001800
NO
RMS
Displacement
0.126001
0.001200
NO
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
-0.436543 -0.992319 -0.083898
2
7
0
0.498887 -1.551723
0.178674
3
8
0
-1.419541 -0.397025 -0.365005
4
1
0
1.591588
1.406000
0.379139
1
2
3
4
1 N
0.000000
2 N
1.121118 0.000000
3 O
1.183081 2.304188 0.000000
4 H
3.174848 3.159479 3.587695 0.000000
Stoichiometry
HN2O(2)
Deg. of freedom
6
Full point group
C1
NOp 1
C1
NOp 1
NOp 1
--------------------------------------------------------------------Center
Atomic
Atomic
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
-0.019961 -0.143061 -0.001587
2
7
0
-1.124702 -0.333978
0.000816
3
8
0
1.144816
0.064231
0.000676
4
1
0
-1.145889
2.825430 -0.000010
53.5795292
12.5311234
10.1558987
ns
12 alpha electrons
11 beta electrons
64.5565397069 Hartrees.
NAtoms=
4 NActive=
4 NUniq=
=F
131072 words long.
64.5541533462 Hartree
s.
B after Tr=
0.000000
0.000000
0.000000
Rot=
0.998786
0.000001
0.000000
0.049262 Ang= 5.65 deg.

1 Acc
Des= 0.00D+00
l guess.
=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
0 FMFlag=
100000 FMFlg1=
0
NFxFlg=
0
NMat0=
1 NMatS0=
1 NMatT0=
0 NMatD0=
1 NMtDS0=
0 NMtDT
0=
0
energy=1.00D-06.
SCF Done: E(UB3LYP) = -185.239613339
-V/T= 2.0056
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
<L.S>= 0.000000000000E+00
0.7500, after
0.7500
S=1 NMatT=0.
------------------------------------------------------------------Center
Atomic
Number
Number
X
Y
Z
------------------------------------------------------------------1
7
-0.000585497
0.000888144 -0.000813552
2
7
0.000941869 -0.000827299
0.000597827
3
8
-0.000336486 -0.000044869
0.000220788
4
1
-0.000019885 -0.000015976 -0.000005063
0.000941869 RMS
0.000569142
Berny optimization.
0.001330952 RMS
0.000633762
29 30
DE= 3.06D-06 DEPred=-3.19D-06 R=-9.59D-01
R1
R2
R3
A1
A2
R1
1.29805
R2
0.17161 0.90891
R3
-0.02088 -0.00318 0.00097
A1
A2
A3
-0.03988 -0.00714 0.00121 0.00195

0.07471 0.00056 -0.00262 -0.00735 0.16997
0.15877 0.06108 -0.00120 -0.01058 0.06888
A3
A3
0.32332
ITU= -1 0 0 0 0 0 0
Eigenvalues --0.00001 0.00111 0.14277 0.31734 0.84511
Eigenvalue
A1
R3
A3
A2
R1
1
-0.73486 0.67790 -0.01447 -0.01142 -0.00916
R2
1
-0.00069
0 using points:
30 29
0.47108
0.52892
Variable
Old X
New X
(Linear)
(Quad) (Total)
R1
2.11861 0.00133 0.00043 0.00062 0.00105 2.11966
R2
2.23570 0.00021 -0.00002 0.00003 0.00001 2.23571
R3
5.97055 -0.00002 -0.08910 0.05153 -0.03758 5.93298
A1
1.40638 -0.00006 0.05930 -0.02704 0.03226 1.43863
A2
3.13659 0.00040 0.00147 0.00044 0.00190 3.13850
A3
3.13747 0.00066 0.00214 -0.00012 0.00202 3.13948
Item
Value
Maximum Force
0.001331
0.000450
NO
RMS
Force
0.000634
0.000300
NO
0.047256
0.001800
NO
RMS
Displacement
0.037839
0.001200
NO
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
-0.443719 -0.990088 -0.086661
2
7
0
0.504531 -1.526717
0.179816
3
8
0
-1.441539 -0.420942 -0.369722
4
1
0
1.615119
1.402679
0.385477
1
2
3
4
1 N
0.000000
2 N
1.121676 0.000000
3 O
1.183088 2.304760 0.000000
4 H
3.191718 3.139595 3.638554 0.000000
Stoichiometry
HN2O(2)
Deg. of freedom
6
Full point group
C1
NOp 1
C1
NOp 1
NOp 1
--------------------------------------------------------------------Center
Atomic
Atomic
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
-0.012269 -0.141611 -0.000806
2
7
0
-1.112892 -0.357912
0.000414
3
8
0
1.147901
0.090124
0.000343
4
1
0
-1.307075
2.775672 -0.000003
53.9923968
12.4641275
10.1264471
ns
12 alpha electrons
11 beta electrons
64.5264691715 Hartrees.
NAtoms=
4 NActive=
4 NUniq=
=F
131072 words long.
64.5240889628 Hartree
s.
B after Tr=
0.000000
0.000000
0.000000
Rot=
0.999866 -0.000001
0.000000 -0.016381 Ang= -1.88 deg.
1 Acc
Des= 0.00D+00
l guess.
=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
0 FMFlag=
100000 FMFlg1=
0
NFxFlg=
0
NMat0=
1 NMatS0=
1 NMatT0=
0 NMatD0=
1 NMtDS0=
0 NMtDT
0=
0
energy=1.00D-06.
SCF Done: E(UB3LYP) = -185.239615139
A.U. after
9 cycles
-V/T= 2.0056
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
<L.S>= 0.000000000000E+00
0.7500, after
0.7500
S=1 NMatT=0.
-------------------------------------------------------------------
Center
Atomic
Number
Number
X
Y
Z
------------------------------------------------------------------1
7
0.000200056
0.000055145 -0.000270181
2
7
-0.000052361 -0.000049922
0.000152784
3
8
-0.000143484
0.000006582
0.000118292
4
1
-0.000004211 -0.000011805 -0.000000896
0.000270181 RMS
0.000122277
Berny optimization.
0.000329953 RMS
0.000148451
30 31
DE= -1.80D-06 DEPred=-1.03D-06 R= 1.75D+00
R1
R2
R3
A1
A2
R1
1.82479
R2
0.11809 0.64829
R3
-0.00987 0.00444 0.00098
A1
-0.03818 0.00647 0.00117 0.00222
A2
0.08912 -0.06153 -0.00035 -0.00599 0.15390
A3
0.04019 0.02663 -0.00085 -0.01077 0.03954
A3
A3
0.25918
ITU= 1 -1 0 0 0 0 0
Eigenvalues --0.00000 0.00174 0.12757 0.27002 0.64737
Eigenvalue
A1
R3
A3
A2
R1
1
0.71032 -0.70327 0.02415 0.01239 0.01017
R2
1
-0.00394
0 using points:
31 30 29
0.89990 -0.24290
0.34300
Variable
Old X
New X
(Linear)
(Quad) (Total)
R1
2.11966 0.00002 0.00017 0.00000 0.00017 2.11983
R2
2.23571 0.00009 -0.00001 0.00002 0.00001 2.23572
R3
5.93298 -0.00001 -0.05402 0.00149 -0.05253 5.88044
A1
1.43863 -0.00002 0.03523 0.00506 0.04029 1.47892
A2
3.13850 0.00012 0.00076 0.00001 0.00077 3.13926
A3
3.13948 0.00033 0.00119 0.00076 0.00195 3.14143
Item
Value
Maximum Force
0.000330
0.000450
YES
RMS
Force
0.000148
0.000300
YES
0.060598
0.001800
NO
RMS
Displacement
0.045398
0.001200
NO
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
-0.452091 -0.987283 -0.089720
2
7
0
0.511067 -1.494650
0.180960
3
8
0
-1.466629 -0.449731 -0.375130
4
1
0
1.642044
1.396595
0.392800
1
2
3
4
1 N
0.000000
2 N
1.121767 0.000000
3 O
1.183093 2.304859 0.000000
4 H
3.209533 3.111797 3.696280 0.000000
Stoichiometry
HN2O(2)
Deg. of freedom
6
Full point group
C1
NOp 1
C1
NOp 1
NOp 1
--------------------------------------------------------------------Center
Atomic
Atomic
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
-0.003685 -0.139767 -0.000062
2
7
0
-1.099052 -0.381705
0.000032
3
8
0
1.150967
0.118086
0.000026
4
1
0
-1.488574
2.705616
0.000000
54.8297294
12.3789288
10.0988970
ns
12 alpha electrons
11 beta electrons
64.5098555802 Hartrees.
NAtoms=
4 NActive=
4 NUniq=
=F
131072 words long.
64.5074799966 Hartree
s.
B after Tr=
0.000000
0.000000
0.000000
Rot=
0.999836
0.000000
0.000000 -0.018103 Ang= -2.07 deg.
1 Acc
Des= 0.00D+00
l guess.
=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
0 FMFlag=
100000 FMFlg1=
0
NFxFlg=
0
NMat0=
1 NMatS0=
1 NMatT0=
0 NMatD0=
1 NMtDS0=
0 NMtDT
0=
0
energy=1.00D-06.
SCF Done: E(UB3LYP) = -185.239617259
-V/T= 2.0056
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
<L.S>= 0.000000000000E+00
0.7500, after
0.7500
S=1 NMatT=0.
------------------------------------------------------------------Center
Atomic
Number
Number
X
Y
Z
------------------------------------------------------------------1
7
0.000204634 -0.000100803
0.000032498
2
7
-0.000154099
0.000075791 -0.000030402
3
8
-0.000053029
0.000026140 -0.000002781
4
1
0.000002494 -0.000001127
0.000000685
0.000204634 RMS
0.000085156
Berny optimization.
0.000172881 RMS
0.000075072
31 32
DE= -2.12D-06 DEPred=-3.82D-07 R= 5.55D+00
R1
R2
R3
A1
A2
R1
1.77503
R2
0.16258 0.39531
R3
-0.02211 -0.00652 0.00121
A1
A2
A3
-0.05363 -0.01668 0.00167 0.00293

0.17398 0.01036 -0.00313 -0.00977 0.18299
0.38405 0.16797 -0.00479 -0.01692 0.08799
A3
A3
0.30806
ITU= 1 1 -1 0 0 0 0
Eigenvalues --0.00001 0.00166 0.10948 0.19818 0.43749
Eigenvalue
A1
R3
A2
R2
R1
1
-0.71670 0.69705 -0.01377 -0.01171 -0.00905
A3
1
-0.00692
0 using points:
32 31 30 29
1.22731 -0.29870
0.11669 -0.04530
Variable
Old X
New X
(Linear)
(Quad) (Total)
R1
2.11983 -0.00017 -0.00007 -0.00013 -0.00021 2.11963
R2
2.23572 0.00006 0.00000 0.00012 0.00012 2.23584
R3
5.88044 0.00000 -0.00163 0.00455 0.00293 5.88337
A1
1.47892 0.00000 0.00178 -0.00482 -0.00305 1.47587
A2
3.13926 0.00000 -0.00009 0.00009 0.00000 3.13927
A3
3.14143 0.00003 0.00011 -0.00009 0.00003 3.14145
Item
Value
Maximum Force
0.000173
0.000450
YES
RMS
Force
0.000075
0.000300
YES
0.004269
0.001800
NO
RMS
Displacement
0.003444
0.001200
NO
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
-0.451316 -0.987400 -0.089521
2
7
0
0.510649 -1.496909
0.180923
3
8
0
-1.464753 -0.447511 -0.374695
4
1
0
1.639811
1.396752
0.392203
1
2
3
4
1 N
0.000000
2 N
1.121658 0.000000
3 O
1.183156 2.304813 0.000000
4 H
3.207655 3.113345 3.691580 0.000000
Stoichiometry
HN2O(2)
Deg. of freedom
6
Full point group
C1
NOp 1
C1
NOp 1
NOp 1
--------------------------------------------------------------------Center
Atomic
Atomic
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
-0.004376 -0.139890 -0.000052
2
7
0
-1.100034 -0.379994
0.000027
3
8
0
1.150763
0.116066
0.000022
4
1
0
-1.475231
2.710660
0.000000
54.7774838
12.3860221
10.1018420
ns
12 alpha electrons
11 beta electrons
64.5125805064 Hartrees.
NAtoms=
4 NActive=
4 NUniq=
=F
131072 words long.
64.5102042636 Hartree
s.
B after Tr=
0.000000
0.000000
0.000000
Rot=
0.999999
0.000000
0.000000
0.001314 Ang= 0.15 deg.
energy=1.00D-06.
SCF Done: E(UB3LYP) = -185.239617177
A.U. after
7 cycles
-V/T= 2.0056
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
<L.S>= 0.000000000000E+00
0.7500, after
0.7500
S=1 NMatT=0.
------------------------------------------------------------------Center
Atomic
Number
Number
X
Y
Z
------------------------------------------------------------------1
7
-0.000077818
0.000046418 -0.000042969
2
7
0.000061222 -0.000037092
0.000028104
3
8
0.000013677 -0.000008148
0.000014064
4
1
0.000002919 -0.000001178
0.000000801
0.000077818 RMS
0.000037005
Berny optimization.
0.000077353 RMS
0.000033782

32 33
DE= 8.19D-08 DEPred=-1.80D-08 R=-4.56D+00
R1
R2
R3
A1
A2
R1
1.47198
R2
-0.01723 0.44886
R3
-0.00604 0.00006 0.00104
A1
-0.02118 -0.00545 0.00141 0.00253
A2
0.09329 -0.02076 -0.00247 -0.00894 0.17999
A3
0.34230 0.13230 -0.00875 -0.02463 0.10661
A3
A3
0.36101
ITU= -1 1 1 -1 0 0 0
Eigenvalues --0.00001 0.00156 0.10297 0.26259 0.51833
Eigenvalue
R3
A1
A3
A2
R2
1
0.71000 -0.70360 -0.02762 -0.00882 -0.00091
R1
1
-0.00024
0 using points:
33 32 31 30 29
0.57171
0.64817 -0.24058
0.07267
-0.05197
Variable
Old X
New X
(Linear)
(Quad) (Total)
R1
2.11963 0.00008 0.00006 0.00001 0.00008 2.11970
R2
2.23584 -0.00002 -0.00005 0.00005 0.00000 2.23584
R3
5.88337 0.00000 -0.00327 -0.00088 -0.00415 5.87922
A1
1.47587 0.00000 0.00367 0.00133 0.00499 1.48087
A2
3.13927 0.00000 -0.00002 0.00010 0.00008 3.13935
A3
3.14145 0.00002 0.00016 0.00000 0.00016 3.14162
Item
Value
Maximum Force
0.000077
0.000450
YES
RMS
Force
0.000034
0.000300
YES
0.007214
0.001800
NO
RMS
Displacement
0.005717
0.001200
NO
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
-0.452535 -0.987283 -0.089911
2
7
0
0.511206 -1.493267
0.180993
3
8
0
-1.467909 -0.451206 -0.375389
4
1
0
1.643629
1.396688
0.393217
1
2
3
4
1 N
0.000000
2 N
1.121698 0.000000
3 O
1.183157 2.304853 0.000000
4 H
3.211018 3.111150 3.699612 0.000000
Stoichiometry
HN2O(2)
Deg. of freedom
6
Full point group
C1
NOp 1
C1
NOp 1
NOp 1
--------------------------------------------------------------------Center
Atomic
Atomic
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
-0.003318 -0.139687
0.000010
2
7
0
-1.098335 -0.382881 -0.000005
3
8
0
1.151117
0.119426 -0.000004
4
1
0
-1.497369
2.702573
0.000000
54.8521836
12.3746082
10.0967823
ns
12 alpha electrons
11 beta electrons
64.5086624844 Hartrees.
NAtoms=
4 NActive=
4 NUniq=
=F
131072 words long.
64.5062875219 Hartree
s.
B after Tr=
0.000000
0.000000
0.000000
Rot=
0.999998
0.000000
0.000000 -0.002182 Ang= -0.25 deg.
energy=1.00D-06.
SCF Done: E(UB3LYP) = -185.239617330
A.U. after
7 cycles
-V/T= 2.0056
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
<L.S>= 0.000000000000E+00
0.7500, after
0.7500
S=1 NMatT=0.
------------------------------------------------------------------Center
Atomic
Number
Number
X
Y
Z
------------------------------------------------------------------1
7
-0.000015039 -0.000000179 -0.000000051
2
7
-0.000012171
0.000009381 -0.000005531
3
8
0.000025253 -0.000007788
0.000005018
4
1
0.000001957 -0.000001415
0.000000564
0.000025253 RMS
0.000010094
Berny optimization.
0.000027212 RMS
0.000013180
33 34
DE= -1.53D-07 DEPred=-1.05D-08 R= 1.46D+01
R1
R2
R3
A1
A2
R1
1.65277
R2
0.07141 0.53311
R3
-0.01015 0.00039 0.00059
A1
-0.03305 -0.00650 0.00121 0.00292
A2
0.17288 0.02042 -0.00344 -0.01190 0.21098
A3
0.46585 0.20651 -0.01052 -0.02860 0.16010
A3
A3
0.46356
ITU= 0 -1 1 1 -1 0 0
Eigenvalues --0.00004 0.00129 0.11102 0.27626 0.61756
Eigenvalue
R3
A1
A2
R2
R1
1
0.89560 -0.44473 -0.00861 -0.00577 -0.00251
A3
1
0.00095
0 using points:
34 33 32 31 30
0.85192
0.01574
0.12358 -0.01822
0.02698
Variable
Old X
New X
(Linear)
(Quad) (Total)
R1
2.11970 -0.00002 -0.00001 -0.00002 -0.00004 2.11967
R2
2.23584 -0.00003 -0.00002 -0.00007 -0.00009 2.23575
R3
5.87922 0.00000 0.00170 0.00337 0.00507 5.88429
A1
1.48087 0.00000 -0.00156 -0.00136 -0.00292 1.47795
A2
3.13935 -0.00001 -0.00007 -0.00005 -0.00012 3.13923
A3
3.14162 0.00000 -0.00010 0.00009 -0.00001 3.14161
Item
Value
Maximum Force
0.000027
0.000450
YES
RMS
Force
0.000013
0.000300
YES
0.004759
0.001800
NO
RMS
Displacement
0.003298
0.001200
NO

Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
-0.452026 -0.987636 -0.089762
2
7
0
0.510618 -1.495785
0.180911
3
8
0
-1.466147 -0.449162 -0.374986
4
1
0
1.641947
1.397515
0.392746
1
2
3
4
1 N
0.000000
2 N
1.121679 0.000000
3 O
1.183110 2.304787 0.000000
4 H
3.210371 3.113835 3.695927 0.000000
Stoichiometry
HN2O(2)
Deg. of freedom
6
Full point group
C1
NOp 1
C1
NOp 1
NOp 1
--------------------------------------------------------------------Center
Atomic
Atomic
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
-0.003882 -0.139894
0.000006
2
7
0
-1.099241 -0.381456 -0.000003
3
8
0
1.150860
0.117632 -0.000003
4
1
0
-1.485018
2.708389
0.000000
54.7582653
12.3818466
10.0984110
ns
12 alpha electrons
11 beta electrons
64.5107587791 Hartrees.
NAtoms=
4 NActive=
4 NUniq=
=F
131072 words long.
64.5083839023 Hartree
s.
B after Tr=
0.000000
0.000000
0.000000
Rot=
0.999999
0.000000
0.000000
0.001210 Ang= 0.14 deg.
energy=1.00D-06.
SCF Done: E(UB3LYP) = -185.239617246
A.U. after
7 cycles
-V/T= 2.0056
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
<L.S>= 0.000000000000E+00
0.7500, after
0.7500
S=1 NMatT=0.
------------------------------------------------------------------Center
Atomic
Number
Number
X
Y
Z
------------------------------------------------------------------1
7
0.000014777
0.000005451
0.000006214
2
7
0.000026686 -0.000020557
0.000006436
3
8
-0.000042849
0.000018335 -0.000013116
4
1
0.000001386 -0.000003230
0.000000467
0.000042849 RMS
0.000017841
Berny optimization.
0.000047324 RMS
0.000024537
34 35
DE= 8.38D-08 DEPred=-1.27D-09 R=-6.59D+01
R1
R2
R3
A1
A2
R1
1.61071
R2
0.10046 0.65651
R3
-0.00882 -0.00570 0.00074
A1
-0.02906 -0.00783 0.00113 0.00275
A2
0.16441 0.04885 -0.00355 -0.01170 0.20458
A3
0.40729 0.08153 -0.00937 -0.03060 0.14031
A3
A3
0.47272
ITU= -1 0 -1 1 1 -1 0
Eigenvalues --0.00012 0.00112 0.14418 0.36680 0.65368
0 using points:
35 34 33 32 31
0.26834
0.70361 -0.00772
0.05259
-0.01683
Variable
Old X
New X
(Linear)
(Quad) (Total)
R1
2.11967 0.00003 0.00003 0.00000 0.00003 2.11970
R2
2.23575 0.00005 0.00006 -0.00001 0.00005 2.23581
R3
A1
A2
A3
5.88429
1.47795
3.13923
3.14161
0.00000 -0.00458 -0.00075 -0.00533 5.87897

0.00000 0.00278 0.00053 0.00331 1.48126
0.00001 0.00010 0.00000 0.00010 3.13932
0.00000 0.00003 0.00001 0.00004 3.14165
Item
Value
Maximum Force
0.000047
0.000450
YES
RMS
Force
0.000025
0.000300
YES
0.005282
0.001800
NO
RMS
Displacement
0.003719
0.001200
NO
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
-0.452640 -0.987289 -0.089951
2
7
0
0.511235 -1.492990
0.180998
3
8
0
-1.468138 -0.451492 -0.375435
4
1
0
1.643934
1.396704
0.393298
1
2
3
4
1 N
0.000000
2 N
1.121696 0.000000
3 O
1.183138 2.304832 0.000000
4 H
3.211320 3.111014 3.700239 0.000000
Stoichiometry
HN2O(2)
Deg. of freedom
6
Full point group
C1
NOp 1
C1
NOp 1
NOp 1
--------------------------------------------------------------------Center
Atomic
Atomic
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
-0.003228 -0.139683
0.000022
2
7
0
-1.098193 -0.383105 -0.000011
3
8
0
1.151128
0.119693 -0.000009
4
1
0
-1.499080
2.701972
0.000000
54.8567312
12.3739904
10.0965251
ns
12 alpha electrons
11 beta electrons
64.5089758342 Hartrees.
NAtoms=
4 NActive=
4 NUniq=
=F
131072 words long.
64.5066009878 Hartree
s.

B after Tr=
0.000000
0.000000
0.000000
Rot=
0.999999
0.000000
0.000000 -0.001381 Ang= -0.16 deg.
energy=1.00D-06.
SCF Done: E(UB3LYP) = -185.239617340
A.U. after
7 cycles
-V/T= 2.0056
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
<L.S>= 0.000000000000E+00
0.7500, after
0.7500
S=1 NMatT=0.
------------------------------------------------------------------Center
Atomic
Number
Number
X
Y
Z
------------------------------------------------------------------1
7
0.000002973 -0.000006086
0.000009664
2
7
-0.000005235
0.000004023 -0.000005974
3
8
0.000000433
0.000003573 -0.000004224
4
1
0.000001829 -0.000001509
0.000000535
0.000009664 RMS
0.000004612
Berny optimization.
0.000008822 RMS
0.000004850
36
DE= -9.42D-08 DEPred=-4.95D-09 R= 1.90D+01
R1
R2
R3
A1
A2
R1
1.69102
R2
0.01727 0.60978
R3
-0.01217 -0.00444 0.00086
A1
-0.03492 -0.00421 0.00133 0.00301
A2
0.18745 0.01821 -0.00421 -0.01220 0.20779
A3
0.48438 0.03743 -0.00951 -0.03099 0.16909
A3
A3
0.59415
ITU= 0 -1 0 -1 1 1 -1
Eigenvalues --0.00014 0.00177 0.14419 0.43668 0.61490
0 using points:
36 35 34 33 32

0.64640
0.08491
0.19525
0.04814
0.02531
Variable
Old X
New X
(Linear)
(Quad) (Total)
R1
2.11970 -0.00001 0.00000 0.00000 0.00000 2.11970
R2
2.23581 0.00000 0.00000 0.00000 0.00000 2.23581
R3
5.87897 0.00000 0.00075 -0.00011 0.00065 5.87961
A1
1.48126 0.00000 -0.00068 0.00013 -0.00055 1.48072
A2
3.13932 0.00000 -0.00001 0.00000 -0.00001 3.13931
A3
3.14165 -0.00001 -0.00002 0.00000 -0.00003 3.14162
Item
Value
Maximum Force
0.000009
0.000450
YES
RMS
Force
0.000005
0.000300
YES
0.000807
0.001800
YES
RMS
Displacement
0.000614
0.001200
YES
Optimization completed.
-- Stationary point found.
---------------------------! Optimized Parameters !
-------------------------------------------------! Name Definition
Value
Derivative Info.
!
------------------------------------------------------------------------------! R1
R(1,2)
1.1217
-DE/DX =
0.0
R(1,3)
1.1831
-DE/DX =
0.0
R(2,4)
3.111
-DE/DX =
0.0
84.8701
-DE/DX =
0.0
!
! R2
!
! R3
!
! A1
A(1,2,4)
!
! A2
L(2,1,3,4,-1)
179.87
-DE/DX =
0.0
L(2,1,3,4,-2)
180.0033
-DE/DX =
0.0
!
! A3
!
------------------------------------------------------------------------------GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
-0.452640 -0.987289 -0.089951
2
7
0
0.511235 -1.492990
0.180998
3
8
0
-1.468138 -0.451492 -0.375435
4
1
0
1.643934
1.396704
0.393298
1
2
3
4
1 N
0.000000
2 N
1.121696 0.000000
3 O
1.183138 2.304832 0.000000
4 H
3.211320 3.111014 3.700239 0.000000
Stoichiometry
HN2O(2)
Deg. of freedom
6
Full point group
C1
NOp 1
C1
NOp 1
NOp 1
--------------------------------------------------------------------Center
Atomic
Atomic
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
-0.003228 -0.139683
0.000022
2
7
0
-1.098193 -0.383105 -0.000011
3
8
0
1.151128
0.119693 -0.000009
4
1
0
-1.499080
2.701972
0.000000
54.8567312
12.3739904
10.0965251
**********************************************************************
**********************************************************************
Orbital symmetries:
Alpha Orbitals:
Occupied (A) (A)
Virtual (A) (A)
(A) (A)
(A) (A)
(A) (A)
(A) (A)
(A) (A)
(A) (A)
(A) (A)
Beta Orbitals:
Occupied (A) (A)
Virtual (A) (A)
(A) (A)
(A) (A)
(A) (A)
(A) (A)
(A) (A)
(A) (A)
(A) (A)
The electronic state is
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A) (A) (A) (A) (A) (A)

(A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A)
2-A.
-- -19.23158 -14.54976
-- -0.60962 -0.57199
-- -0.34947 -0.32474
-- -0.01937 -0.01917
-0.37398 0.37800
-0.50549 0.53635
-0.66738 0.68595
-0.90001 1.08698
-1.36741 1.58605
-1.81981 2.14831
-2.53143 2.73894
-3.07685 3.13459
-3.14525 3.42473
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
-14.41757 -1.25211 -1.09632

-0.57165 -0.48282 -0.35087
0.10304
0.41417
0.56994
0.78627
1.08802
1.58607
2.16148
2.75586
3.13521
3.43404
0.24323
0.47060
0.57849
0.80232
1.14984
1.64913
2.20903
2.93042
3.13543
3.43441
0.27577
0.48567
0.65328
0.87955
1.15089
1.65224
2.22106
3.07132
3.14329
3.50586
Alpha
Alpha
Alpha
Alpha
Alpha
Alpha
Alpha
Alpha
Alpha
Beta
Beta
Beta
Beta
Beta
Beta
Beta
Beta
Beta
Beta
Beta
Beta
Beta
Beta
Beta
Beta
Beta
Beta
Beta
Beta
Beta
Beta
virt. eigenvalues -3.51696 3.54748 3.56098 3.56467

virt. eigenvalues -- 13.80972 16.30084
occ. eigenvalues -- -19.23156 -14.54967 -14.41749 -1.25198
occ. eigenvalues -- -0.60954 -0.57165 -0.57160 -0.48267
occ. eigenvalues -- -0.34944
virt. eigenvalues -- -0.07226 -0.01913 -0.01827 0.10701
virt. eigenvalues -7.80284 13.80969 16.30085
1
2
3
4
1 N
5.399664 0.689006 0.589088 -0.000555
2 N
0.689006 6.531524 -0.085394 0.000945
3 O
0.589088 -0.085394 7.682634 -0.000411
4 H -0.000555 0.000945 -0.000411 1.000822
1
2
3
4
1 N
0.002553 0.002231 -0.001554 -0.000941
2 N
0.002231 -0.001192 0.000030 -0.001734
3 O -0.001554 0.000030 0.003026 -0.000219
4 H -0.000941 -0.001734 -0.000219 0.999984
1
2
1 N
0.322797 0.002289
2 N -0.136080 -0.000664
3 O -0.185917 0.001284
4 H -0.000800 0.997090
Mulliken charges and spin densities with hydrogens summed into heavy
1
2
1 N
0.322797 0.002289
2 N -0.136880 0.996427
3 O -0.185917 0.001284
146.4335
Charge=
0.0000 electrons
X=
-0.0395
Y=
-0.0147
Z=
Tot=
0.0422
3.62169
4.03410
4.24162
4.61034
5.08640
5.82058
6.74273
7.80296
-1.09616
-0.34960
0.27398
0.48605
0.66648
0.81990
1.14979
1.64896
2.21412
2.93083
3.32597
3.43843
3.75480
4.01489
4.21078
4.61021
5.08645
5.82054
6.74173
7.48442
atoms:
0.0000

XX=
-20.2563 YY=
-16.7068 ZZ=
-16.5256
XY=
-0.8585 XZ=
0.0000 YZ=
0.0000
XX=
-2.4268 YY=
1.1228 ZZ=
1.3040
XY=
-0.8585 XZ=
0.0000 YZ=
0.0000
XXX=
7.3577 YYY=
-4.8120 ZZZ=
0.0000
XYY=
2.2833
XXY=
-0.8021 XXZ=
0.0000 XZZ=
2.0824
YZZ=
-1.6619
YYZ=
0.0000 XYZ=
0.0000
XXXX=
-120.2486 YYYY=
-80.0842 ZZZZ=
-13.6213 X
XXY=
6.3488
XXXZ=
-0.0001 YYYX=
6.8736 YYYZ=
0.0000 Z
ZZX=
0.0000
ZZZY=
0.0000 XXYY=
-33.0266 XXZZ=
-21.8618 Y
YZZ=
-15.6736
XXYZ=
0.0000 YYXZ=
0.0000 ZZXY=
2.4396
N-N= 6.450660098779D+01 E-N=-5.632577706212D+02 KE= 1.841994283042D+02
Atom
a.u.
MegaHertz
Gauss
10(-4) cm-1
1 N(14)
0.00024
0.07843
0.02799
0.02616
2 N(14)
0.00587
1.89796
0.67724
0.63309
3 O(17)
0.00065
-0.39274
-0.14014
-0.13100
4 H(1)
0.29712
1328.07147
473.88891
442.99696
-------------------------------------------------------Center
3YY-RR
3ZZ-RR
-------------------------------------------------------1 Atom
-0.005801
0.015004
-0.009203
2 Atom
-0.004972
0.011518
-0.006546
3 Atom
-0.000587
0.005323
-0.004737
4 Atom
0.000102
-0.000098
-0.000004
-------------------------------------------------------XY
XZ
YZ
-------------------------------------------------------1 Atom
-0.008085
0.000000
0.000000
2 Atom
-0.003482
0.000000
0.000000
3 Atom
-0.003256
0.000000
0.000000
4 Atom
-0.000390
0.000000
0.000000
-------------------------------------------------------------------------------Atom
a.u.
MegaHertz
Gauss 10(-4) cm-1
Axes
Baa
-0.0092
-0.355
-0.127
-0.118 0.0000 0.0000 1.00
1 N(14) Bbb
-0.0086
-0.331
-0.118
-0.110 0.9459 0.3244 0.00
Bcc
0.0178
0.686
0.245
0.229 -0.3244 0.9459 0.00
00
00
00
Baa
-0.0065
-0.252
-0.090
-0.084 0.0001 0.0000 1.00
2 N(14) Bbb
-0.0057
-0.219
-0.078
-0.073 0.9801 0.1985 -0.00
Bcc
0.0122
0.471
0.168
0.157 -0.1985 0.9801 0.00
Baa
-0.0047
0.343
0.122
0.114 0.0000 0.0000 1.00
3 O(17) Bbb
-0.0020
0.147
0.052
0.049 0.9144 0.4049 0.00
Bcc
0.0068
-0.490
-0.175
-0.163 -0.4049 0.9144 0.00
Baa
-0.0004
-0.214
-0.076
-0.071 0.6128 0.7902 0.00
Bbb
0.0000
-0.002
-0.001
-0.001 0.0000 0.0000 1.00
Bcc
0.0004
0.216
0.077
0.072 0.7902 -0.6128 0.00
00
01
00
00
00
00
00
4 H(1)
00
00
-------------------------------------------------------------------------------Test job not archived.
1\1\ UNIVERSITY OF WYOMING, CHEMISTRY-OPPIE\FOpt\UB3LYP\CC-pVTZ\H1N2O1
(2)\FMUTUNGA\09-Nov-2014\0\\#N UB3LYP/cc-pVTZ Opt(MaxCycle=100) Empiri
calDispersion=GD3BJ Freq SCF(MaxCycle=1000) Test\\H + N2O:Opt\\0,2\N,0.4526400679,-0.9872891484,-0.0899509617\N,0.5112346494,-1.4929902081,
0.180997878\O,-1.4681376913,-0.4514923404,-0.3754347376\H,1.6439341117
,1.3967036966,0.393297814\\Version=EM64L-G09RevD.01\State=2-A\HF=-185.
2396173\S2=0.750037\S2-1=0.\S2A=0.75\RMSD=5.895e-09\RMSF=4.612e-06\Dip
ole=0.0131311,-0.0094326,0.0037514\Quadrupole=-1.1698119,0.3697254,0.8
000865,1.1464914,-0.6020226,0.3221946\PG=C01 [X(H1N2O1)]\\@
The best way to pay for a lovely moment is to enjoy it.
-- Richard Bach
Job cpu time:
0 days 0 hours 6 minutes 44.1 seconds.
File lengths (MBytes): RWF=
11 Int=
0 D2E=
0 Chk=
2 Scr=
1
Normal termination of Gaussian 09 at Sun Nov 9 12:41:17 2014.
Link1: Proceeding to internal job step number 2.
---------------------------------------------------------------------#N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk UB3LYP/CC-pVTZ Fr
eq
---------------------------------------------------------------------1/6=100,10=4,29=7,30=1,38=1,40=1/1,3;
2/12=2,40=1/2;
3/5=16,6=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=2,124=41,140=1/1,2,3;
4/5=101/1;
5/5=2,7=1000,98=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;
1/6=100,10=4,30=1/3;
99//99;
Structure from the checkpoint file: "H_N2Odispersion.chk"
----------H + N2O:Opt
----------Charge = 0 Multiplicity = 2
Redundant internal coordinates found in file.
N,0,-0.4526400679,-0.9872891484,-0.0899509617
N,0,0.5112346494,-1.4929902081,0.180997878
O,0,-1.4681376913,-0.4514923404,-0.3754347376
H,0,1.6439341117,1.3967036966,0.393297814
Recover connectivity data from disk.
Berny optimization.
Initialization pass.
---------------------------!
Initial Parameters
!
-------------------------------------------------! Name Definition
Value
Derivative Info.
!
------------------------------------------------------------------------------! R1
R(1,2)
1.1217
calculate D2E/DX2 analytically
R(1,3)
1.1831
R(2,4)
3.111
84.8701
!
! R2
!
! R3
!
! A1
A(1,2,4)
!
! A2
L(2,1,3,4,-1)
179.87
L(2,1,3,4,-2)
180.0033
!
! A3
!
------------------------------------------------------------------------------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.
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
-0.452640 -0.987289 -0.089951
2
7
0
0.511235 -1.492990
0.180998
3
8
0
-1.468138 -0.451492 -0.375435
4
1
0
1.643934
1.396704
0.393298
1
2
3
4
1 N
0.000000
2 N
1.121696 0.000000
3 O
1.183138 2.304832 0.000000
4 H
3.211320 3.111014 3.700239 0.000000
Stoichiometry
HN2O(2)

Deg. of freedom
6
Full point group
C1
NOp 1
C1
NOp 1
NOp 1
--------------------------------------------------------------------Center
Atomic
Atomic
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
-0.003228 -0.139683
0.000022
2
7
0
-1.098193 -0.383105 -0.000011
3
8
0
1.151128
0.119693 -0.000009
4
1
0
-1.499080
2.701972
0.000000
54.8567312
12.3739904
10.0965251
ns
12 alpha electrons
11 beta electrons
64.5089758342 Hartrees.
NAtoms=
4 NActive=
4 NUniq=
=F
131072 words long.
64.5066009878 Hartree
s.
B after Tr=
0.000000
0.000000
0.000000
Rot=
1.000000
0.000000
0.000000
0.000000 Ang= 0.00 deg.
energy=1.00D-06.
SCF Done: E(UB3LYP) = -185.239617340
A.U. after
1 cycles
-V/T= 2.0056
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
<L.S>= 0.000000000000E+00
0.7500, after
0.7500
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
Range of M.O.s used for correlation:
1 104
NBasis= 104 NAE=
12 NBE=
11 NFC=
0 NFV=
0
NROrb=
104 NOA=
12 NOB=
11 NVA=
92 NVB=
93
**** Warning!!: The largest alpha MO coefficient is 0.13258297D+02
**** Warning!!: The largest beta MO coefficient is 0.13194449D+02
Symmetrizing basis deriv contribution to polar:
IMax=3 JMax=2 DiffMx= 0.00D+00
G2DrvN: will do
5 centers at a time, making
1 passes.
Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00.
End of G2Drv F.D. properties file 721 does not exist.
IDoAtm=1111
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
There are
15 degrees of freedom in the 1st order CPHF. IDoFFX=6 NU
Need=
3.
12 vectors produced by pass 0 Test12= 1.42D-14 6.67D-09 XBig12= 9.51D+01 4
.66D+00.
AX will form
12 AO Fock derivatives at one time.
.92D+00.
.70D-01.
12 vectors produced by pass 3 Test12= 1.42D-14 6.67D-09 XBig12= 1.69D-02 3
.18D-02.
.33D-03.
.50D-04.
.84D-06.
.02D-06.
.10D-08.
InvSVY: IOpt=1 It= 1 EMax= 1.11D-15
Solved reduced A of dimension
85 with
12 vectors.
Isotropic polarizability for W=
0.000000
18.37 Bohr**3.
End of Minotr F.D. properties file 721 does not exist.
**********************************************************************
**********************************************************************
Orbital symmetries:
Alpha Orbitals:
Occupied (A)
Virtual (A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
Beta Orbitals:
Occupied (A)
Virtual (A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A)
(A) (A)
(A) (A)
(A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A)
The electronic state is 2-A.
Alpha occ. eigenvalues -- -19.23158 -14.54976 -14.41757 -1.25211
Alpha occ. eigenvalues -- -0.60962 -0.57199 -0.57165 -0.48282
Alpha occ. eigenvalues -- -0.34947 -0.32474
Alpha virt. eigenvalues -- -0.01937 -0.01917 0.10304 0.24323
Alpha virt. eigenvalues -0.37398 0.37800 0.41417 0.47060
Alpha virt. eigenvalues -- 13.80972 16.30084
Beta occ. eigenvalues -- -19.23156 -14.54967 -14.41749 -1.25198
Beta occ. eigenvalues -- -0.60954 -0.57165 -0.57160 -0.48267
Beta occ. eigenvalues -- -0.34944
Beta virt. eigenvalues -- -0.07226 -0.01913 -0.01827 0.10701
Beta virt. eigenvalues -0.33929 0.37792 0.39207 0.42883
Beta virt. eigenvalues -7.80284 13.80969 16.30085
1
2
3
4
1 N
5.399664 0.689006 0.589088 -0.000555
2 N
0.689006 6.531524 -0.085394 0.000945
3 O
0.589088 -0.085394 7.682634 -0.000411
4 H -0.000555 0.000945 -0.000411 1.000822
1
2
3
4
1 N
0.002553 0.002231 -0.001554 -0.000941
2 N
0.002231 -0.001193 0.000030 -0.001734
-1.09632
-0.35087
0.27577
0.48567
0.65328
0.87955
1.15089
1.65224
2.22106
3.07132
3.14329
3.50586
3.62169
4.03410
4.24162
4.61034
5.08640
5.82058
6.74273
7.80296
-1.09616
-0.34960
0.27398
0.48605
0.66648
0.81990
1.14979
1.64896
2.21412
2.93083
3.32597
3.43843
3.75480
4.01489
4.21078
4.61021
5.08645
5.82054
6.74173
7.48442
3 O -0.001554 0.000030 0.003027 -0.000219

4 H -0.000941 -0.001734 -0.000219 0.999984
1
2
1 N
0.322797 0.002290
2 N -0.136080 -0.000665
3 O -0.185917 0.001285
4 H -0.000800 0.997090
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1
2
1 N
0.322797 0.002290
2 N -0.136881 0.996426
3 O -0.185917 0.001285
APT charges:
1
1 N
0.844649
2 N -0.328702
3 O -0.518510
4 H
0.002564
Sum of APT charges = 0.00000
APT charges with hydrogens summed into heavy atoms:
1
1 N
0.844649
2 N -0.326138
3 O -0.518510
146.4335
Charge=
0.0000 electrons
X=
-0.0395
Y=
-0.0147
Z=
0.0000
Tot=
0.0422
XX=
-20.2563 YY=
-16.7068 ZZ=
-16.5256
XY=
-0.8585 XZ=
0.0000 YZ=
0.0000
XX=
-2.4268 YY=
1.1228 ZZ=
1.3040
XY=
-0.8585 XZ=
0.0000 YZ=
0.0000
XXX=
7.3577 YYY=
-4.8120 ZZZ=
0.0000
XYY=
2.2833
XXY=
-0.8021 XXZ=
0.0000 XZZ=
2.0824
YZZ=
-1.6619
YYZ=
0.0000 XYZ=
0.0000
XXXX=
-120.2486 YYYY=
-80.0842 ZZZZ=
-13.6213 X
XXY=
6.3488
XXXZ=
-0.0001 YYYX=
6.8736 YYYZ=
0.0000 Z
ZZX=
0.0000
ZZZY=
0.0000 XXYY=
-33.0266 XXZZ=
-21.8618 Y
YZZ=
-15.6736
XXYZ=
0.0000 YYXZ=
0.0000 ZZXY=
2.4396
N-N= 6.450660098779D+01 E-N=-5.632577728834D+02 KE= 1.841994295615D+02
Exact polarizability: 30.537 3.538 13.450 0.000 0.000 11.117
Approx polarizability: 70.202 11.961 18.320 0.000 0.000 14.590
Atom
a.u.
MegaHertz
Gauss
10(-4) cm-1
1 N(14)
0.00024
0.07846
0.02800
0.02617
2 N(14)
0.00587
1.89795
0.67724
0.63309
3 O(17)
0.00065
-0.39279
-0.14016
-0.13102
4 H(1)
0.29712
1328.07146
473.88891
442.99696
-------------------------------------------------------Center
3YY-RR
3ZZ-RR
-------------------------------------------------------1 Atom
-0.005802
0.015005
-0.009203
2 Atom
-0.004971
0.011517
-0.006546
3 Atom
-0.000588
0.005325
-0.004737
4 Atom
0.000102
-0.000098
-0.000004
-------------------------------------------------------XY
XZ
YZ
-------------------------------------------------------1 Atom
-0.008085
0.000000
0.000000
2 Atom
-0.003481
0.000000
0.000000
3 Atom
-0.003256
0.000000
0.000000
4 Atom
-0.000390
0.000000
0.000000
-------------------------------------------------------------------------------Atom
a.u.
MegaHertz
Gauss 10(-4) cm-1
Axes
Baa
-0.0092
-0.355
-0.127
-0.118 0.0000 0.0000 1.00
1 N(14) Bbb
-0.0086
-0.331
-0.118
-0.110 0.9459 0.3244 0.00
Bcc
0.0178
0.686
0.245
0.229 -0.3244 0.9459 0.00
Baa
-0.0065
-0.252
-0.090
-0.084 0.0001 0.0000 1.00
2 N(14) Bbb
-0.0057
-0.219
-0.078
-0.073 0.9801 0.1985 -0.00
Bcc
0.0122
0.471
0.168
0.157 -0.1985 0.9801 0.00
Baa
-0.0047
0.343
0.122
0.114 0.0000 0.0000 1.00
3 O(17) Bbb
-0.0020
0.147
0.052
0.049 0.9144 0.4048 0.00
Bcc
0.0068
-0.490
-0.175
-0.163 -0.4048 0.9144 0.00
Baa
-0.0004
-0.214
-0.076
-0.071 0.6128 0.7902 0.00
Bbb
0.0000
-0.002
-0.001
-0.001 0.0000 0.0000 1.00
Bcc
0.0004
0.216
0.077
0.072 0.7902 -0.6128 0.00
00
00
00
00
01
00
00
00
00
00
4 H(1)
00
00
-------------------------------------------------------------------------------Calling FoFJK, ICntrl=
S=1 NMatT=0.
Full mass-weighted force constant matrix:

Low frequencies --- -27.4952 -12.9061 -12.1994 -8.1947 -0.0012
0.0013
Low frequencies --0.0024 153.5642 618.9203
******
1 imaginary frequencies (negative Signs) ******
Diagonal vibrational polarizability:
4.0477942
9.3092542
0.5096651
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
A
A
A
Frequencies --11.3849
153.5532
618.9203
Red. masses -1.2571
1.0398
14.2153
Frc consts -0.0001
0.0144
3.2083
IR Inten
-0.0486
0.0986
6.7291
Atom AN
X
Y
Z
X
Y
Z
X
Y
Z
1 7
0.02 0.01 0.00
0.01 -0.02 0.00
-0.18 0.81 0.00
2 7
0.00 0.10 0.00
0.01 -0.04 0.00
0.09 -0.41 0.00
3 8
0.04 -0.08 0.00
0.00 0.00 0.00
0.08 -0.34 0.00
4 1
-0.96 -0.24 0.00
-0.30 0.95 0.00
0.02 -0.05 0.00
4
5
6
A
A
A
Frequencies -620.2909
1330.3448
2348.3000
Red. masses -14.2530
15.1095
14.0877
Frc consts -3.2311
15.7553
45.7718
IR Inten
-7.2869
61.2253
359.7142
Atom AN
X
Y
Z
X
Y
Z
X
Y
Z
1 7
0.00 0.00 0.83
0.22 0.05 0.00
0.78 0.17 0.00
2 7
0.00 0.00 -0.43
0.61 0.14 0.00
-0.55 -0.12 0.00
3 8
0.00 0.00 -0.35
-0.73 -0.16 0.00
-0.20 -0.05 0.00
4 1
0.00 0.00 0.00
0.00 0.00 0.00
0.00 0.00 0.00
------------------- Thermochemistry ------------------Temperature 298.150 Kelvin. Pressure 1.00000 Atm.
Atom
1 has atomic number 7 and mass 14.00307
Atom
Atom
Atom
Molecular mass:
45.00889 amu.
Principal axes and moments of inertia in atomic units:
1
2
3
Eigenvalues -32.89918 145.84957 178.74875
X
0.99138 -0.13099 0.00000
Y
0.13099 0.99138 0.00000
Z
0.00000 0.00000 1.00000
This molecule is an asymmetric top.
Rotational symmetry number 1.
Rotational temperatures (Kelvin)
2.63270
0.59386
0.48456
Rotational constants (GHZ):
54.85673
12.37399
10.09653
1 imaginary frequencies ignored.
Zero-point vibrational energy
30333.8 (Joules/Mol)
7.24994 (Kcal/Mol)
Warning -- explicit consideration of 3 degrees of freedom as
vibrations may cause significant error
Vibrational temperatures:
220.93 890.49 892.46 1914.07 3378.68
(Kelvin)
Zero-point correction=
Thermal correction to Energy=
Thermal correction to Enthalpy=
Thermal correction to Gibbs Free Energy=
Sum of electronic and zero-point Energies=
Sum of electronic and thermal Energies=
Sum of electronic and thermal Enthalpies=
Sum of electronic and thermal Free Energies=
0.011554 (Hartree/Particle)
0.015332
0.016276
-0.013932
-185.228064
-185.224285
-185.223341
-185.253550
E (Thermal)
CV
S
KCal/Mol
Cal/Mol-Kelvin
Cal/Mol-Kelvin
Total
9.621
9.978
63.580
Electronic
0.000
0.000
1.377
Translational
0.889
2.981
37.338
Rotational
0.889
2.981
21.378
Vibrational
7.844
4.017
3.486
Vibration
1
0.619
1.899
2.628
Vibration
2
0.979
0.992
0.418
Vibration
3
0.980
0.989
0.416
Q
Log10(Q)
Ln(Q)
Total Bot
0.256114D+07
6.408433
14.755962
Total V=0
0.528046D+12
11.722672
26.992449
Vib (Bot)
0.102917D-04
-4.987513
-11.484173
Vib (Bot)
1 0.131914D+01
0.120292
0.276983
Vib (Bot)
2 0.236553D+00
-0.626072
-1.441584
Vib (Bot)
3 0.235689D+00
-0.627660
-1.445241
Vib (V=0)
0.212191D+01
0.326726
0.752315
Vib (V=0)
1 0.191072D+01
0.281198
0.647482
Vib (V=0)
2 0.105313D+01
0.022484
0.051770
Vib (V=0)
3 0.105277D+01
0.022332
0.051420
Electronic
0.200000D+01
0.301030
0.693147
Translational 0.118687D+08
7.074403
16.289414
Rotational
0.104837D+05
4.020513
9.257573
------------------------------------------------------------------Center
Atomic
Number
Number
X
Y
Z
------------------------------------------------------------------1
7
0.000002859 -0.000006028
0.000009632
2
7
-0.000005173
0.000003990 -0.000005957
3
8
0.000000486
0.000003548 -0.000004210
4
1
0.000001829 -0.000001509
0.000000534
0.000009632 RMS
0.000004582
Berny optimization.
0.000008822 RMS
0.000004830
Step number 1 out of a maximum of
2
Second derivative matrix not updated -- analytic derivatives used.
R1
R2
R3
A1
A2
R1
1.26681
R2
0.07885 0.79130
R3
0.00013 -0.00037 0.00086
A1
-0.00043 -0.00012 0.00081 0.00056
A2
0.00004 0.00082 -0.00053 -0.00100 0.16276
A3
-0.00001 -0.00001
A3
0.15297
0.00000
0.00000
0.00000
A3
ITU= 0
Eigenvalues --- -0.00011 0.00152 0.15297 0.16277 0.77857
Eigenvalue
1 is -1.12D-04 should be greater than
0.000000 Eigenvector:
A1
R3
A2
R1
R2
1
-0.76928 0.63890 -0.00265 -0.00034 0.00022
A3
1
-0.00002
Angle between quadratic step and forces= 86.20 degrees.
Linear search not attempted -- first point.
Variable
Old X
New X
(Linear)
(Quad) (Total)
R1
2.11970 -0.00001 0.00000 -0.00001 -0.00001 2.11969
R2
2.23581 0.00000 0.00000 0.00000 0.00000 2.23581
R3
5.87897 0.00000 0.00000 -0.00049 -0.00049 5.87848
A1
1.48126 0.00000 0.00000 0.00089 0.00089 1.48215
A2
3.13932 0.00000 0.00000 -0.00002 -0.00002 3.13931
A3
3.14165 -0.00001 0.00000 -0.00006 -0.00006 3.14159
Item
Value
Maximum Force
0.000009
0.000450
YES
RMS
Force
0.000005
0.000300
YES
0.001356
0.001800
YES
RMS
Displacement
0.001017
0.001200
YES
Optimization completed.
-- Stationary point found.
---------------------------! Optimized Parameters !
-------------------------------------------------! Name Definition
Value
Derivative Info.
!
------------------------------------------------------------------------------! R1
R(1,2)
1.1217
-DE/DX =
0.0
R(1,3)
1.1831
-DE/DX =
0.0
R(2,4)
3.111
-DE/DX =
0.0
84.8701
-DE/DX =
0.0
!
! R2
!
! R3
!
! A1
A(1,2,4)
!
! A2
L(2,1,3,4,-1)
179.87
-DE/DX =
0.0
L(2,1,3,4,-2)
180.0033
-DE/DX =
0.0
!
! A3
!
------------------------------------------------------------------------------GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Test job not archived.
1\1\ UNIVERSITY OF WYOMING, CHEMISTRY-OPPIE\Freq\UB3LYP\CC-pVTZ\H1N2O1
(2)\FMUTUNGA\09-Nov-2014\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check T
est GenChk UB3LYP/CC-pVTZ Freq\\H + N2O:Opt\\0,2\N,-0.4526400679,-0.98

72891484,-0.0899509617\N,0.5112346494,-1.4929902081,0.180997878\O,-1.4
681376913,-0.4514923404,-0.3754347376\H,1.6439341117,1.3967036966,0.39
3297814\\Version=EM64L-G09RevD.01\State=2-A\HF=-185.2396173\S2=0.75003
7\S2-1=0.\S2A=0.75\RMSD=3.125e-09\RMSF=4.582e-06\ZeroPoint=0.0115535\T
hermal=0.0153322\Dipole=0.0131305,-0.0094322,0.0037513\DipoleDeriv=1.5
714336,-0.6439374,0.3653653,-0.6941021,0.5926719,-0.1939075,0.3668805,
-0.1806025,0.3698407,-0.5712132,0.2000756,-0.1222188,0.2252004,-0.2475
085,0.0631707,-0.1230164,0.0565264,-0.1673848,-0.9984727,0.4443452,-0.
242776,0.4644619,-0.3550219,0.1298689,-0.2433439,0.1245132,-0.2020362,
-0.0017476,-0.0004834,-0.0003704,0.0044398,0.0098584,0.0008679,-0.0005
202,-0.0004371,-0.0004196\Polar=26.6069516,-6.909812,16.1758447,4.3168
101,-1.9858128,12.3216397\PG=C01 [X(H1N2O1)]\NImag=1\\1.43882208,-0.68
309551,0.49730768,0.36549893,-0.19201406,0.24131982,-0.89560467,0.4330
6863,-0.23175570,0.94481058,0.43306974,-0.29777427,0.12171493,-0.47693
152,0.28679402,-0.23176214,0.12171798,-0.13634127,0.25533010,-0.134065
51,0.10829384,-0.54289254,0.25041425,-0.13365015,-0.04911158,0.0439261
2,-0.02354983,0.59181055,0.25077032,-0.19911002,0.07048147,0.04387883,
0.01121778,0.01234509,-0.29471662,0.18785807,-0.13365459,0.07038372,-0
.10503016,-0.02355479,0.01236099,0.02807086,0.15715372,-0.08284267,0.0
7697168,-0.00032487,-0.00038737,-0.00009308,-0.00009433,-0.00006435,-0
.00001813,0.00019357,0.00006747,0.00005566,0.00022563,-0.00074456,-0.0
0042339,-0.00018234,-0.00001594,-0.00023754,0.00000244,0.00037625,0.00
003417,0.00009796,0.00038425,0.00062676,-0.00008221,-0.00008764,0.0000
5161,-0.00001961,-0.00001040,-0.00002343,0.00004626,0.00001611,-0.0000
1237,0.00005556,0.00008194,-0.00001582\\-0.00000286,0.00000603,-0.0000
0963,0.00000517,-0.00000399,0.00000596,-0.00000049,-0.00000355,0.00000
421,-0.00000183,0.00000151,-0.00000053\\\@
IN SO FAR AS QUANTUM MECHANICS IS CORRECT, CHEMICAL
QUESTIONS ARE PROBLEMS IN APPLIED MATHEMATICS.
-- EYRING, WALTER, & KIMBALL, 1944
Job cpu time:
0 days 0 hours 0 minutes 52.9 seconds.
File lengths (MBytes): RWF=
12 Int=
0 D2E=
0 Chk=
1
Normal termination of Gaussian 09 at Sun Nov 9 12:42:09 2014.
2 Scr=

H and n20 Reaction

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H and n20 Reaction

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Entering Gaussian System, Link 0=g09

M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,

--------------------------------------------------------------------Rotational constants (GHZ):

(A) (A) (A) (A) (A) (A)

-14.40329 -1.36313 -1.08238

-14.40228 -1.35842 -1.07899

Beta virt. eigenvalues -8.04293 14.82899 18.04732

Gauss 10(-4) cm-1

-2.337 0.0002 0.0000 1.00

-2.274 0.9996 -0.0282 -0.00

4.611 0.0282 0.9996 0.00

-2.489 -0.1842 0.9829 0.00

0.528 0.0000 0.0000 1.00

1.961 0.9829 0.1842 0.00

5.578 0.9999 0.0128 -0.00

5.440 0.0001 0.0000 1.00

-11.018 -0.0128 0.9999 0.00

-3.175 -0.5722 0.8201 0.00

1.560 0.8201 0.5722 0.00

1.615 -0.0001 -0.0001 1.00

Petite list used in FoFCou.

Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000

Raffenetti 2 integral format.

Mixed Optimization -- RFO/linear search

Full point group

Annihilation of the first spin contaminant:

Predicted change in Energy=-1.583873D-03

are 120 symmetry adapted cartesian basis functions of A symmetry.

--------------------------------------------------------------------Distance matrix (angstroms):

Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.

Delta X Delta X Delta X

Two-electron integral symmetry is turned on.

Update second derivatives using D2CorX and points

Full point group

Annihilation of the first spin contaminant:

0.01162 0.00764 -0.00030 -0.01966 0.20482

--------------------------------------------------------------------Rotational constants (GHZ):

Trust test= 1.37D+00 RLast= 1.34D-02 DXMaxT set to 1.63D+00

Search for a local minimum.

Framework group C1[X(HN2O)]

Cartesian Forces: Max

--------------------------------------------------------------------Distance matrix (angstroms):

Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.

Iteration 3 RMS(Cart)= 0.00000247 RMS(Int)= 0.00000000

Integral buffers will be

All quantities printed in internal units (Hartrees-Bohrs-Radians)

Keep R1 and R2 ints in memory in canonical form, NReq=32857582.

Nuclear repulsion after empirical dispersion term =

Update second derivatives using D2CorX and points

DE= -2.56D-06 DEPred=-5.39D-06 R= 4.76D-01

Largest concise Abelian subgroup C1

Calling FoFJK, ICntrl=

Predicted change in Energy=-5.189762D-07

0.01129 0.01309 -0.00116 -0.00026 0.00190

ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000

Eigenvalues --0.00011 0.00133 0.15023 0.16087 0.84833

There are 104 symmetry adapted basis functions of A symmetry.

Petite list used in FoFCou.

2.24345 -0.00501 0.00000 -0.02316 -0.02316 2.22030

One-electron integrals computed using PRISM.

ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn=

-0.03988 -0.00714 0.00121 0.00195

-0.05363 -0.01668 0.00167 0.00293