Entering Gaussian System, Link 0=g09

Input=n2o.com
Output=n2o.log
Initial command:
/gaussian/g09/l1.exe "/gaussian/scratch/Gau-6596.inp" -scrdir="/gaussian/scratc
h/"
Entering Link 1 = /gaussian/g09/l1.exe PID=
6597.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 09 program. It is based on
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, 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.
This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
--------------------------------------------------------------Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
--------------------------------------------------------------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
30-Oct-2014
******************************************
%chk=n2o.chk
Default route: MaxDisk=100GB
----------------------------#N HF/6-31G(d) Opt=tight Freq
----------------------------1/7=10,18=20,19=15,38=1/1,3;
2/9=110,12=2,17=6,18=5,40=1/2;
3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,71=1/1,2,3;
4//1;
5/5=2,38=5/2;
6/7=2,8=2,9=2,10=2,28=1/1;
7//1,2,3,16;
1/7=10,18=20,19=15/3(2);
2/9=110/2;
99//99;
2/9=110/2;
3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,71=1/1,2,3;
4/5=5,16=3,69=1/1;
5/5=2,38=5/2;
7//1,2,3,16;
1/7=10,18=20,19=15/3(-5);
2/9=110/2;
6/7=2,8=2,9=2,10=2,19=2,28=1/1;
99/9=1/99;
---------------------------N2O Opt and freq calculation
---------------------------Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
N
0
-0.03267 -0.00067 -0.00867
N
0
1.08933 0.01533 0.28833
O
0
-1.05667 -0.01467 -0.27967
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

L(2,1,3,-2,-1)

179.9969

estimate D2E/DX2

L(2,1,3,-3,-2)

180.0337

estimate D2E/DX2

!
! R2
!
! A1
!
! A2
!
------------------------------------------------------------------------------Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07
Number of steps in this run=
20 maximum allowed number of steps=
100.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
-0.032667 -0.000667 -0.008666
2
7
0
1.089333
0.015333
0.288334
3
8
0
-1.056667 -0.014667 -0.279666
--------------------------------------------------------------------Distance matrix (angstroms):
1
2
3
1 N
0.000000
2 N
1.160754 0.000000
3 O
1.059346 2.220099 0.000000
Stoichiometry
N2O
Framework group C*V[C*(ONN)]
Deg. of freedom
2
Full point group
C*V
NOp 4
Largest Abelian subgroup
C2V
NOp 4
Largest concise Abelian subgroup C1
NOp 1
Standard orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.000000
0.000000
0.015886
2
7
0
0.000000
0.000000
1.176639
3
8
0
0.000000
0.000000 -1.043460
--------------------------------------------------------------------Rotational constants (GHZ):
0.0000000
13.7309218
13.7309218
Standard basis: 6-31G(d) (6D, 7F)
There are
24 symmetry adapted cartesian basis functions of A1 symmetry.
There are
3 symmetry adapted cartesian basis functions of A2 symmetry.
There are
9 symmetry adapted cartesian basis functions of B1 symmetry.
There are
9 symmetry adapted cartesian basis functions of B2 symmetry.
There are
24 symmetry adapted basis functions of A1 symmetry.
There are
3 symmetry adapted basis functions of A2 symmetry.
There are
9 symmetry adapted basis functions of B1 symmetry.
There are
9 symmetry adapted basis functions of B2 symmetry.

45 basis functions,

84 primitive gaussians,

45 cartesian basis functio

ns
11 alpha electrons
11 beta electrons
nuclear repulsion energy
63.6604854970 Hartrees.
NAtoms=
3 NActive=
3 NUniq=
3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big
=F
Integral buffers will be
131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis=
45 RedAO= T EigKep= 2.02D-03 NBF=
24
3
9
9
NBsUse=
45 1.00D-06 EigRej= -1.00D+00 NBFU=
24
3
9
9
ExpMin= 2.12D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn=
1 Acc
Des= 0.00D+00
Harris functional with IExCor= 205 and IRadAn=
1 diagonalized for initia
l guess.
HarFok: IExCor= 205 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 orbital symmetries:
Occupied (SG) (SG) (SG) (SG) (SG) (SG) (PI) (PI) (SG) (PI)
(PI)
Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI)
(PI) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI)
(DLTA) (DLTA) (SG) (DLTA) (DLTA) (PI) (PI) (SG)
(SG) (PI) (PI) (SG) (SG) (SG) (SG)
The electronic state of the initial guess is 1-SG.
Keep R1 ints in memory in symmetry-blocked form, NReq=1396351.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on
energy=1.00D-06.
No special actions if energy rises.
SCF Done: E(RHF) = -183.642760619
A.U. after 12 cycles
NFock= 12 Conv=0.19D-08
-V/T= 2.0016
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (SG) (SG) (SG) (SG) (SG) (SG) (PI) (PI) (SG) (PI)
(PI)
Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI)
(PI) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI)
(DLTA) (DLTA) (SG) (DLTA) (DLTA) (PI) (PI) (SG)
(SG) (PI) (PI) (SG) (SG) (SG) (SG)
The electronic state is 1-SG.
Alpha occ. eigenvalues -- -20.69621 -15.86542 -15.66784 -1.74279 -1.40182
Alpha occ. eigenvalues -- -0.86067 -0.81774 -0.81774 -0.67197 -0.46863
Alpha occ. eigenvalues -- -0.46863
Alpha virt. eigenvalues -0.18627 0.18627 0.38052 0.56421 0.81582

Alpha
Alpha
Alpha
Alpha
Alpha
Alpha

virt. eigenvalues -0.81582 0.85860 0.88173 0.94048 0.97724

virt. eigenvalues -0.97724 1.21163 1.21163 1.47437 1.55066
virt. eigenvalues -1.59348 1.59348 1.71510 1.71510 1.97600
virt. eigenvalues -1.97600 1.99814 2.36261 2.36261 2.50228
virt. eigenvalues -2.50228 2.85989 3.32982 3.36648 3.36648
virt. eigenvalues -3.50453 3.88278 4.65012 4.89476
Condensed to atoms (all electrons):
1
2
3
1 N
5.371233 0.458596 0.485962
2 N
0.458596 6.807547 -0.118808
3 O
0.485962 -0.118808 8.169721
Mulliken charges:
1
1 N
0.684209
2 N -0.147335
3 O -0.536874
Sum of Mulliken charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 N
0.684209
2 N -0.147335
3 O -0.536874
Electronic spatial extent (au): <R**2>=
102.7901
Charge=
0.0000 electrons
Dipole moment (field-independent basis, Debye):
X=
0.0000
Y=
0.0000
Z=
-0.7341
Tot=
0.7341
Quadrupole moment (field-independent basis, Debye-Ang):
XX=
-15.1658 YY=
-15.1658 ZZ=
-19.5284
XY=
0.0000 XZ=
0.0000 YZ=
0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX=
1.4542 YY=
1.4542 ZZ=
-2.9084
XY=
0.0000 XZ=
0.0000 YZ=
0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX=
0.0000 YYY=
0.0000 ZZZ=
-6.1425
XYY=
0.0000
XXY=
0.0000 XXZ=
-1.7850 XZZ=
0.0000
YZZ=
0.0000
YYZ=
-1.7850 XYZ=
0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX=
-11.5200 YYYY=
-11.5200 ZZZZ=
-98.9131 X
XXY=
0.0000
XXXZ=
0.0000 YYYX=
0.0000 YYYZ=
0.0000 Z
ZZX=
0.0000
ZZZY=
0.0000 XXYY=
-3.8400 XXZZ=
-17.9971 Y
YZZ=
-17.9971
XXYZ=
0.0000 YYXZ=
0.0000 ZZXY=
0.0000
N-N= 6.366048549701D+01 E-N=-5.590023000483D+02 KE= 1.833547341758D+02
Symmetry A1 KE= 1.675094611702D+02
Symmetry A2 KE= 2.504273187233D-33
Symmetry B1 KE= 7.922636502794D+00
Symmetry B2 KE= 7.922636502794D+00
Calling FoFJK, ICntrl=
2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMat
S=1 NMatT=0.
***** Axes restored to original set *****
------------------------------------------------------------------Center
Atomic
Forces (Hartrees/Bohr)
Number
Number
X
Y
Z
------------------------------------------------------------------1
7
0.414725940
0.005796843
0.109768948

2
7
-0.135676787 -0.001896426 -0.035910699
3
8
-0.279049153 -0.003900417 -0.073858250
------------------------------------------------------------------Cartesian Forces: Max
0.414725940 RMS
0.178612081
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max
0.288684402 RMS
0.160499260
Search for a local minimum.
Step number 1 out of a maximum of 20
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Second derivative matrix not updated -- first step.
The second derivative matrix:
R1
R2
A1
A2
R1
1.27302
R2
0.00000 2.24968
A1
0.00000 0.00000 0.05801
A2
0.00000 0.00000 0.00000 0.05801
ITU= 0
Eigenvalues --0.05801 0.05801 1.27302 2.24968
RFO step: Lambda=-5.11006919D-02 EMin= 5.80101078D-02
Linear search not attempted -- first point.
Iteration 1 RMS(Cart)= 0.04774853 RMS(Int)= 0.00000001
Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001
ClnCor: largest displacement from symmetrization is 3.22D-09 for atom
Variable
Old X
-DE/DX Delta X Delta X Delta X
New X
(Linear)
(Quad) (Total)
R1
2.19351 -0.14036 0.00000 -0.10600 -0.10600 2.08750
R2
2.00187 0.28868 0.00000 0.12547 0.12547 2.12734
A1
3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
A2
3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
Item
Value
Threshold Converged?
Maximum Force
0.288684
0.000015
NO
RMS
Force
0.160499
0.000010
NO
Maximum Displacement
0.074583
0.000060
NO
RMS
Displacement
0.047749
0.000040
NO
Predicted change in Energy=-2.623970D-02
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.006793
0.000099
0.001799
2
7
0
1.074582
0.015024
0.284420
3
8
0
-1.081376 -0.015111 -0.286216
--------------------------------------------------------------------Distance matrix (angstroms):
1
2
3
1 N
0.000000
2 N
1.104659 0.000000
3 O
1.125742 2.230401 0.000000
Stoichiometry
N2O
Framework group C*V[C*(NNO)]
Deg. of freedom
2
Full point group
C*V
NOp 4
Omega: Change in point group or standard orientation.

1.

Old FWG=C*V [C*(O1N1N1)]

New FWG=C*V [C*(N1N1O1)]
Largest Abelian subgroup
C2V
NOp 4
Largest concise Abelian subgroup C1
NOp 1
Standard orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.000000
0.000000
0.057879
2
7
0
0.000000
0.000000
1.162537
3
8
0
0.000000
0.000000 -1.067864
--------------------------------------------------------------------Rotational constants (GHZ):
0.0000000
13.5812584
13.5812584
Standard basis: 6-31G(d) (6D, 7F)
There are
24 symmetry adapted cartesian basis functions of A1 symmetry.
There are
3 symmetry adapted cartesian basis functions of A2 symmetry.
There are
9 symmetry adapted cartesian basis functions of B1 symmetry.
There are
9 symmetry adapted cartesian basis functions of B2 symmetry.
There are
24 symmetry adapted basis functions of A1 symmetry.
There are
3 symmetry adapted basis functions of A2 symmetry.
There are
9 symmetry adapted basis functions of B1 symmetry.
There are
9 symmetry adapted basis functions of B2 symmetry.
45 basis functions,
84 primitive gaussians,
45 cartesian basis functio
ns
11 alpha electrons
11 beta electrons
nuclear repulsion energy
63.0832806292 Hartrees.
NAtoms=
3 NActive=
3 NUniq=
3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big
=F
Integral buffers will be
131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis=
45 RedAO= T EigKep= 1.93D-03 NBF=
24
3
9
9
NBsUse=
45 1.00D-06 EigRej= -1.00D+00 NBFU=
24
3
9
9
Initial guess from the checkpoint file: "n2o.chk"
B after Tr=
0.000000
0.000000
0.000000
Rot=
1.000000
0.000000
0.000000
0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (SG) (SG) (SG) (SG) (SG) (SG) (PI) (PI) (SG) (PI)
(PI)
Virtual (SG) (SG) (SG) (SG) (SG) (SG) (SG) (SG) (DLTA)
(SG) (DLTA) (DLTA) (SG) (SG) (SG) (SG) (SG) (DLTA)
(DLTA) (DLTA) (PI) (PI) (PI) (PI) (PI) (PI) (PI)
(PI) (PI) (PI) (PI) (PI) (PI) (PI)
ExpMin= 2.12D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn=
1 Acc
Des= 0.00D+00
Harris functional with IExCor= 205 and IRadAn=
1 diagonalized for initia
l guess.
HarFok: IExCor= 205 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.

Keep R1 ints in memory in symmetry-blocked form, NReq=1396351.

Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on
energy=1.00D-06.
No special actions if energy rises.
SCF Done: E(RHF) = -183.675299321
A.U. after 12 cycles
NFock= 12 Conv=0.31D-08
-V/T= 2.0021
Calling FoFJK, ICntrl=
2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMat
S=1 NMatT=0.
***** Axes restored to original set *****
------------------------------------------------------------------Center
Atomic
Forces (Hartrees/Bohr)
Number
Number
X
Y
Z
------------------------------------------------------------------1
7
0.119008497
0.001663445
0.031498964
2
7
-0.023821324 -0.000332963 -0.006304987
3
8
-0.095187173 -0.001330481 -0.025193977
------------------------------------------------------------------Cartesian Forces: Max
0.119008497 RMS
0.053189805
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max
0.098473878 RMS
0.050755354
Search for a local minimum.
Step number 2 out of a maximum of 20
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points
1
2
DE= -3.25D-02 DEPred=-2.62D-02 R= 1.24D+00
TightC=F SS= 1.41D+00 RLast= 1.64D-01 DXNew= 5.0454D-01 4.9277D-01
Trust test= 1.24D+00 RLast= 1.64D-01 DXMaxT set to 4.93D-01
The second derivative matrix:
R1
R2
A1
A2
R1
1.27738
R2
0.15692 1.64853
A1
0.00000 0.00000 0.05801
A2
0.00000 0.00000 0.00000 0.05801
ITU= 1 0
Use linear search instead of GDIIS.
Eigenvalues --0.05801 0.05801 1.21993 1.70598
RFO step: Lambda=-5.25919384D-04 EMin= 5.80101078D-02
Quartic linear search produced a step of 0.46954.
Iteration 1 RMS(Cart)= 0.02425088 RMS(Int)= 0.00000002
SLEqS3 Cycle:
91 Max:0.306671E-07 RMS:0.177348E-07 Conv:0.355779E-13
SLEqS3 Cycle:
91 Max:0.295695E-07 RMS:0.171128E-07 Conv:0.355779E-13
Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002
ClnCor: largest displacement from symmetrization is 3.99D-08 for atom
Variable
Old X
-DE/DX Delta X Delta X Delta X
New X
(Linear)
(Quad) (Total)
R1
2.08750 -0.02464 -0.04977 0.01590 -0.03387 2.05363
R2
2.12734 0.09847 0.05891 0.00968 0.06859 2.19594
A1
3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
A2
3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
Item
Value
Threshold Converged?
Maximum Force
0.098474
0.000015
NO
RMS
Force
0.050755
0.000010
NO
Maximum Displacement
0.033288
0.000060
NO
RMS
Displacement
0.024251
0.000040
NO
Predicted change in Energy=-3.343048D-03

1.

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.024263
0.000343
0.006423
2
7
0
1.074727
0.015026
0.284458
3
8
0
-1.098992 -0.015357 -0.290878
--------------------------------------------------------------------Distance matrix (angstroms):
1
2
3
1 N
0.000000
2 N
1.086736 0.000000
3 O
1.162039 2.248775 0.000000
Stoichiometry
N2O
Framework group C*V[C*(NNO)]
Deg. of freedom
2
Full point group
C*V
NOp 4
Largest Abelian subgroup
C2V
NOp 4
Largest concise Abelian subgroup C1
NOp 1
Standard orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.000000
0.000000
0.076780
2
7
0
0.000000
0.000000
1.163516
3
8
0
0.000000
0.000000 -1.085259
--------------------------------------------------------------------Rotational constants (GHZ):
0.0000000
13.3422533
13.3422533
Standard basis: 6-31G(d) (6D, 7F)
There are
24 symmetry adapted cartesian basis functions of A1 symmetry.
There are
3 symmetry adapted cartesian basis functions of A2 symmetry.
There are
9 symmetry adapted cartesian basis functions of B1 symmetry.
There are
9 symmetry adapted cartesian basis functions of B2 symmetry.
There are
24 symmetry adapted basis functions of A1 symmetry.
There are
3 symmetry adapted basis functions of A2 symmetry.
There are
9 symmetry adapted basis functions of B1 symmetry.
There are
9 symmetry adapted basis functions of B2 symmetry.
45 basis functions,
84 primitive gaussians,
45 cartesian basis functio
ns
11 alpha electrons
11 beta electrons
nuclear repulsion energy
62.5396178896 Hartrees.
NAtoms=
3 NActive=
3 NUniq=
3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big
=F
Integral buffers will be
131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis=
45 RedAO= T EigKep= 1.91D-03 NBF=
24
3
9
9
NBsUse=
45 1.00D-06 EigRej= -1.00D+00 NBFU=
24
3
9
9
Initial guess from the checkpoint file: "n2o.chk"
B after Tr=
0.000000
0.000000
0.000000
Rot=
1.000000
0.000000
0.000000
0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (SG) (SG) (SG) (SG) (SG) (SG) (PI) (PI) (SG) (PI)
(PI)
Virtual (SG) (SG) (SG) (SG) (SG) (SG) (SG) (SG) (DLTA)

(SG) (DLTA) (DLTA) (SG) (SG) (SG) (SG) (SG) (DLTA)

(DLTA) (DLTA) (PI) (PI) (PI) (PI) (PI) (PI) (PI)
(PI) (PI) (PI) (PI) (PI) (PI) (PI)
ExpMin= 2.12D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn=
1 Acc
Des= 0.00D+00
Harris functional with IExCor= 205 and IRadAn=
1 diagonalized for initia
l guess.
HarFok: IExCor= 205 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.
Keep R1 ints in memory in symmetry-blocked form, NReq=1396308.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on
energy=1.00D-06.
No special actions if energy rises.
SCF Done: E(RHF) = -183.679580185
A.U. after 11 cycles
NFock= 11 Conv=0.18D-08
-V/T= 2.0024
Calling FoFJK, ICntrl=
2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMat
S=1 NMatT=0.
***** Axes restored to original set *****
------------------------------------------------------------------Center
Atomic
Forces (Hartrees/Bohr)
Number
Number
X
Y
Z
------------------------------------------------------------------1
7
0.005788951
0.000080915
0.001532210
2
7
0.021645969
0.000302557
0.005729218
3
8
-0.027434921 -0.000383472 -0.007261428
------------------------------------------------------------------Cartesian Forces: Max
0.027434921 RMS
0.012215109
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max
0.028382217 RMS
0.018076322
Search for a local minimum.
Step number 3 out of a maximum of 20
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points
1
2
3
DE= -4.28D-03 DEPred=-3.34D-03 R= 1.28D+00
TightC=F SS= 1.41D+00 RLast= 7.65D-02 DXNew= 8.2873D-01 2.2949D-01
Trust test= 1.28D+00 RLast= 7.65D-02 DXMaxT set to 4.93D-01
The second derivative matrix:
R1
R2
A1
A2
R1
1.53297
R2
0.07119 1.05704
A1
0.00000 0.00000 0.05801
A2
0.00000 0.00000 0.00000 0.05801
ITU= 1 1 0
Use linear search instead of GDIIS.
Eigenvalues --0.05801 0.05801 1.04662 1.54339
RFO step: Lambda=-8.28754800D-04 EMin= 5.80101078D-02
Quartic linear search produced a step of 0.21083.

Iteration 1 RMS(Cart)= 0.01463564 RMS(Int)= 0.00000001

Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001
ClnCor: largest displacement from symmetrization is 2.23D-08 for atom
Variable
Old X
-DE/DX Delta X Delta X Delta X
New X
(Linear)
(Quad) (Total)
R1
2.05363 0.02239 -0.00714 0.01984 0.01270 2.06633
R2
2.19594 0.02838 0.01446 0.01331 0.02777 2.22371
A1
3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
A2
3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
Item
Value
Threshold Converged?
Maximum Force
0.028382
0.000015
NO
RMS
Force
0.018076
0.000010
NO
Maximum Displacement
0.021988
0.000060
NO
RMS
Displacement
0.014636
0.000040
NO
Predicted change in Energy=-5.162532D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

1.

Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.026833
0.000379
0.007103
2
7
0
1.083793
0.015153
0.286858
3
8
0
-1.110627 -0.015519 -0.293958
--------------------------------------------------------------------Distance matrix (angstroms):
1
2
3
1 N
0.000000
2 N
1.093456 0.000000
3 O
1.176735 2.270191 0.000000
Stoichiometry
N2O
Framework group C*V[C*(NNO)]
Deg. of freedom
2
Full point group
C*V
NOp 4
Largest Abelian subgroup
C2V
NOp 4
Largest concise Abelian subgroup C1
NOp 1
Standard orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.000000
0.000000
0.079986
2
7
0
0.000000
0.000000
1.173442
3
8
0
0.000000
0.000000 -1.096749
--------------------------------------------------------------------Rotational constants (GHZ):
0.0000000
13.0890010
13.0890010
Standard basis: 6-31G(d) (6D, 7F)
There are
24 symmetry adapted cartesian basis functions of A1 symmetry.
There are
3 symmetry adapted cartesian basis functions of A2 symmetry.
There are
9 symmetry adapted cartesian basis functions of B1 symmetry.
There are
9 symmetry adapted cartesian basis functions of B2 symmetry.
There are
24 symmetry adapted basis functions of A1 symmetry.
There are
3 symmetry adapted basis functions of A2 symmetry.
There are
9 symmetry adapted basis functions of B1 symmetry.
There are
9 symmetry adapted basis functions of B2 symmetry.
45 basis functions,
84 primitive gaussians,
45 cartesian basis functio
ns
11 alpha electrons
11 beta electrons
nuclear repulsion energy
61.9501763169 Hartrees.

NAtoms=
3 NActive=
3 NUniq=
3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big
=F
Integral buffers will be
131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis=
45 RedAO= T EigKep= 2.01D-03 NBF=
24
3
9
9
NBsUse=
45 1.00D-06 EigRej= -1.00D+00 NBFU=
24
3
9
9
Initial guess from the checkpoint file: "n2o.chk"
B after Tr=
0.000000
0.000000
0.000000
Rot=
1.000000
0.000000
0.000000
0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (SG) (SG) (SG) (SG) (SG) (SG) (PI) (PI) (SG) (PI)
(PI)
Virtual (SG) (SG) (SG) (SG) (SG) (SG) (SG) (SG) (DLTA)
(SG) (DLTA) (DLTA) (SG) (SG) (SG) (SG) (SG) (DLTA)
(DLTA) (DLTA) (PI) (PI) (PI) (PI) (PI) (PI) (PI)
(PI) (PI) (PI) (PI) (PI) (PI) (PI)
ExpMin= 2.12D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn=
1 Acc
Des= 0.00D+00
Harris functional with IExCor= 205 and IRadAn=
1 diagonalized for initia
l guess.
HarFok: IExCor= 205 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.
Keep R1 ints in memory in symmetry-blocked form, NReq=1396278.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on
energy=1.00D-06.
No special actions if energy rises.
SCF Done: E(RHF) = -183.680112135
A.U. after 10 cycles
NFock= 10 Conv=0.65D-08
-V/T= 2.0030
Calling FoFJK, ICntrl=
2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMat
S=1 NMatT=0.
***** Axes restored to original set *****
------------------------------------------------------------------Center
Atomic
Forces (Hartrees/Bohr)
Number
Number
X
Y
Z
------------------------------------------------------------------1
7
0.006297899
0.000088029
0.001666917
2
7
-0.004086070 -0.000057113 -0.001081494
3
8
-0.002211829 -0.000030916 -0.000585423
------------------------------------------------------------------Cartesian Forces: Max
0.006297899 RMS
0.002698860
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max
0.004227158 RMS
0.002403369
Search for a local minimum.
Step number 4 out of a maximum of 20
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search

Update second derivatives using D2CorX and points

1
2
3
4
DE= -5.32D-04 DEPred=-5.16D-04 R= 1.03D+00
TightC=F SS= 1.41D+00 RLast= 3.05D-02 DXNew= 8.2873D-01 9.1612D-02
Trust test= 1.03D+00 RLast= 3.05D-02 DXMaxT set to 4.93D-01
The second derivative matrix:
R1
R2
A1
A2
R1
1.65819
R2
0.20031 0.84800
A1
0.00000 0.00000 0.05801
A2
0.00000 0.00000 0.00000 0.05801
ITU= 1 1 1 0
Use linear search instead of GDIIS.
Eigenvalues --0.05801 0.05801 0.80118 1.70501
RFO step: Lambda=-2.02498508D-05 EMin= 5.80101078D-02
Quartic linear search produced a step of 0.00980.
Iteration 1 RMS(Cart)= 0.00131103 RMS(Int)= 0.00000000
Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
ClnCor: largest displacement from symmetrization is 5.00D-10 for atom
Variable
Old X
-DE/DX Delta X Delta X Delta X
New X
(Linear)
(Quad) (Total)
R1
2.06633 -0.00423 0.00012 -0.00308 -0.00296 2.06338
R2
2.22371 0.00229 0.00027 0.00314 0.00342 2.22712
A1
3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
A2
3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
Item
Value
Threshold Converged?
Maximum Force
0.004227
0.000015
NO
RMS
Force
0.002403
0.000010
NO
Maximum Displacement
0.002054
0.000060
NO
RMS
Displacement
0.001311
0.000040
NO
Predicted change in Energy=-1.014237D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.027919
0.000395
0.007391
2
7
0
1.083367
0.015147
0.286745
3
8
0
-1.111288 -0.015529 -0.294133
--------------------------------------------------------------------Distance matrix (angstroms):
1
2
3
1 N
0.000000
2 N
1.091891 0.000000
3 O
1.178543 2.270434 0.000000
Stoichiometry
N2O
Framework group C*V[C*(NNO)]
Deg. of freedom
2
Full point group
C*V
NOp 4
Largest Abelian subgroup
C2V
NOp 4
Largest concise Abelian subgroup C1
NOp 1
Standard orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.000000
0.000000
0.081141
2
7
0
0.000000
0.000000
1.173032
3
8
0
0.000000
0.000000 -1.097402

1.

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

0.0000000
13.0849204
13.0849204
Standard basis: 6-31G(d) (6D, 7F)
There are
24 symmetry adapted cartesian basis functions of A1 symmetry.
There are
3 symmetry adapted cartesian basis functions of A2 symmetry.
There are
9 symmetry adapted cartesian basis functions of B1 symmetry.
There are
9 symmetry adapted cartesian basis functions of B2 symmetry.
There are
24 symmetry adapted basis functions of A1 symmetry.
There are
3 symmetry adapted basis functions of A2 symmetry.
There are
9 symmetry adapted basis functions of B1 symmetry.
There are
9 symmetry adapted basis functions of B2 symmetry.
45 basis functions,
84 primitive gaussians,
45 cartesian basis functio
ns
11 alpha electrons
11 beta electrons
nuclear repulsion energy
61.9441421505 Hartrees.
NAtoms=
3 NActive=
3 NUniq=
3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big
=F
Integral buffers will be
131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis=
45 RedAO= T EigKep= 2.00D-03 NBF=
24
3
9
9
NBsUse=
45 1.00D-06 EigRej= -1.00D+00 NBFU=
24
3
9
9
Initial guess from the checkpoint file: "n2o.chk"
B after Tr=
0.000000
0.000000
0.000000
Rot=
1.000000
0.000000
0.000000
0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (SG) (SG) (SG) (SG) (SG) (SG) (PI) (PI) (SG) (PI)
(PI)
Virtual (SG) (SG) (SG) (SG) (SG) (SG) (SG) (SG) (DLTA)
(SG) (DLTA) (DLTA) (SG) (SG) (SG) (SG) (SG) (DLTA)
(DLTA) (DLTA) (PI) (PI) (PI) (PI) (PI) (PI) (PI)
(PI) (PI) (PI) (PI) (PI) (PI) (PI)
Keep R1 ints in memory in symmetry-blocked form, NReq=1396278.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on
energy=1.00D-06.
No special actions if energy rises.
SCF Done: E(RHF) = -183.680121619
A.U. after 10 cycles
NFock= 10 Conv=0.12D-08
-V/T= 2.0030
Calling FoFJK, ICntrl=
2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMat
S=1 NMatT=0.
***** Axes restored to original set *****
------------------------------------------------------------------Center
Atomic
Forces (Hartrees/Bohr)
Number
Number
X
Y
Z
------------------------------------------------------------------1
7
-0.000437592 -0.000006116 -0.000115821
2
7
0.000409044
0.000005717
0.000108265
3
8
0.000028548
0.000000399
0.000007556
------------------------------------------------------------------Cartesian Forces: Max
0.000437592 RMS
0.000206796
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max
0.000423167 RMS
0.000212098
Search for a local minimum.
Step number 5 out of a maximum of 20
All quantities printed in internal units (Hartrees-Bohrs-Radians)

Mixed Optimization -- En-DIIS/RFO-DIIS

Update second derivatives using D2CorX and points
1
2
3
4
5
DE= -9.48D-06 DEPred=-1.01D-05 R= 9.35D-01
TightC=F SS= 1.41D+00 RLast= 4.52D-03 DXNew= 8.2873D-01 1.3555D-02
Trust test= 9.35D-01 RLast= 4.52D-03 DXMaxT set to 4.93D-01
The second derivative matrix:
R1
R2
A1
A2
R1
1.77537
R2
0.17568 0.83058
A1
0.00000 0.00000 0.05801
A2
0.00000 0.00000 0.00000 0.05801
ITU= 1 1 1 1 0
Use linear search instead of GDIIS.
Eigenvalues --0.05801 0.05801 0.79897 1.80698
RFO step: Lambda=-2.27545366D-08 EMin= 5.80101078D-02
Quartic linear search produced a step of -0.06238.
Iteration 1 RMS(Cart)= 0.00008853 RMS(Int)= 0.00000001
Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001
ClnCor: largest displacement from symmetrization is 1.37D-08 for atom
1.
Variable
Old X
-DE/DX Delta X Delta X Delta X
New X
(Linear)
(Quad) (Total)
R1
2.06338 0.00042 0.00018 0.00006 0.00025 2.06362
R2
2.22712 -0.00003 -0.00021 0.00013 -0.00009 2.22704
A1
3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
A2
3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
Item
Value
Threshold Converged?
Maximum Force
0.000423
0.000015
NO
RMS
Force
0.000212
0.000010
NO
Maximum Displacement
0.000131
0.000060
NO
RMS
Displacement
0.000089
0.000040
NO
Predicted change in Energy=-5.356710D-08
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.027862
0.000394
0.007376
2
7
0
1.083436
0.015148
0.286763
3
8
0
-1.111300 -0.015529 -0.294136
--------------------------------------------------------------------Distance matrix (angstroms):
1
2
3
1 N
0.000000
2 N
1.092022 0.000000
3 O
1.178496 2.270518 0.000000
Stoichiometry
N2O
Framework group C*V[C*(NNO)]
Deg. of freedom
2
Full point group
C*V
NOp 4
Largest Abelian subgroup
C2V
NOp 4
Largest concise Abelian subgroup C1
NOp 1
Standard orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.000000
0.000000
0.081083
2
7
0
0.000000
0.000000
1.173105

3
8
0
0.000000
0.000000 -1.097414
--------------------------------------------------------------------Rotational constants (GHZ):
0.0000000
13.0840180
13.0840180
Standard basis: 6-31G(d) (6D, 7F)
There are
24 symmetry adapted cartesian basis functions of A1 symmetry.
There are
3 symmetry adapted cartesian basis functions of A2 symmetry.
There are
9 symmetry adapted cartesian basis functions of B1 symmetry.
There are
9 symmetry adapted cartesian basis functions of B2 symmetry.
There are
24 symmetry adapted basis functions of A1 symmetry.
There are
3 symmetry adapted basis functions of A2 symmetry.
There are
9 symmetry adapted basis functions of B1 symmetry.
There are
9 symmetry adapted basis functions of B2 symmetry.
45 basis functions,
84 primitive gaussians,
45 cartesian basis functio
ns
11 alpha electrons
11 beta electrons
nuclear repulsion energy
61.9418052021 Hartrees.
NAtoms=
3 NActive=
3 NUniq=
3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big
=F
Integral buffers will be
131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis=
45 RedAO= T EigKep= 2.00D-03 NBF=
24
3
9
9
NBsUse=
45 1.00D-06 EigRej= -1.00D+00 NBFU=
24
3
9
9
Initial guess from the checkpoint file: "n2o.chk"
B after Tr=
0.000000
0.000000
0.000000
Rot=
1.000000
0.000000
0.000000
0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (SG) (SG) (SG) (SG) (SG) (SG) (PI) (PI) (SG) (PI)
(PI)
Virtual (SG) (SG) (SG) (SG) (SG) (SG) (SG) (SG) (DLTA)
(SG) (DLTA) (DLTA) (SG) (SG) (SG) (SG) (SG) (DLTA)
(DLTA) (DLTA) (PI) (PI) (PI) (PI) (PI) (PI) (PI)
(PI) (PI) (PI) (PI) (PI) (PI) (PI)
Keep R1 ints in memory in symmetry-blocked form, NReq=1396278.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on
energy=1.00D-06.
No special actions if energy rises.
SCF Done: E(RHF) = -183.680121673
A.U. after
8 cycles
NFock= 8 Conv=0.31D-08
-V/T= 2.0030
Calling FoFJK, ICntrl=
2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMat
S=1 NMatT=0.
***** Axes restored to original set *****
------------------------------------------------------------------Center
Atomic
Forces (Hartrees/Bohr)
Number
Number
X
Y
Z
------------------------------------------------------------------1
7
0.000000714
0.000000010
0.000000189
2
7
0.000003672
0.000000051
0.000000972
3
8
-0.000004386 -0.000000061 -0.000001161
------------------------------------------------------------------Cartesian Forces: Max
0.000004386 RMS
0.000001988
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max
0.000004537 RMS
0.000002959
Search for a local minimum.
Step number 6 out of a maximum of 20

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

Mixed Optimization -- En-DIIS/RFO-DIIS
Swapping is turned off.
Update second derivatives using D2CorX and points
2
3
4
5
6
DE= -5.38D-08 DEPred=-5.36D-08 R= 1.00D+00
Trust test= 1.00D+00 RLast= 2.62D-04 DXMaxT set to 4.93D-01
The second derivative matrix:
R1
R2
A1
A2
R1
1.75426
R2
0.15842 0.83498
A1
0.00000 0.00000 0.05801
A2
0.00000 0.00000 0.00000 0.05801
ITU= 0 1 1 1 1
Eigenvalues --0.05801 0.05801 0.80844 1.78079
En-DIIS/RFO-DIIS IScMMF=
0 using points:
6
5
RFO step: Lambda= 0.00000000D+00.
DidBck=F Rises=F RFO-DIIS coefs:
1.00507 -0.00507
Iteration 1 RMS(Cart)= 0.00000251 RMS(Int)= 0.00000000
Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
ClnCor: largest displacement from symmetrization is 2.07D-13 for atom
1.
Variable
Old X
-DE/DX Delta X Delta X Delta X
New X
(Linear)
(Quad) (Total)
R1
2.06362 0.00000 0.00000 0.00000 0.00000 2.06362
R2
2.22704 0.00000 0.00000 0.00001 0.00001 2.22704
A1
3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
A2
3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
Item
Value
Threshold Converged?
Maximum Force
0.000005
0.000015
YES
RMS
Force
0.000003
0.000010
YES
Maximum Displacement
0.000004
0.000060
YES
RMS
Displacement
0.000003
0.000040
YES
Predicted change in Energy=-1.482984D-11
Optimization completed.
-- Stationary point found.
---------------------------! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------------------------------! Name Definition

Value

Derivative Info.

!
------------------------------------------------------------------------------! R1

R(1,2)

1.092

-DE/DX =

0.0

R(1,3)

1.1785

-DE/DX =

0.0

!
! R2
!
! A1

L(2,1,3,-2,-1)

180.0

-DE/DX =

0.0

L(2,1,3,-3,-2)

180.0

-DE/DX =

0.0

!
! A2
!
------------------------------------------------------------------------------GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
---------------------------------------------------------------------

1
7
0
0.027862
0.000394
0.007376
2
7
0
1.083436
0.015148
0.286763
3
8
0
-1.111300 -0.015529 -0.294136
--------------------------------------------------------------------Distance matrix (angstroms):
1
2
3
1 N
0.000000
2 N
1.092022 0.000000
3 O
1.178496 2.270518 0.000000
Stoichiometry
N2O
Framework group C*V[C*(NNO)]
Deg. of freedom
2
Full point group
C*V
NOp 4
Largest Abelian subgroup
C2V
NOp 4
Largest concise Abelian subgroup C1
NOp 1
Standard orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.000000
0.000000
0.081083
2
7
0
0.000000
0.000000
1.173105
3
8
0
0.000000
0.000000 -1.097414
--------------------------------------------------------------------Rotational constants (GHZ):
0.0000000
13.0840180
13.0840180
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (SG) (SG) (SG) (SG) (SG) (SG) (PI) (PI) (SG) (PI)
(PI)
Virtual (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI)
(PI) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI)
(SG) (DLTA) (DLTA) (DLTA) (DLTA) (PI) (PI) (SG)
(SG) (PI) (PI) (SG) (SG) (SG) (SG)
The electronic state is 1-SG.
Alpha occ. eigenvalues -- -20.65744 -15.85264 -15.70100 -1.62661 -1.44704
Alpha occ. eigenvalues -- -0.82150 -0.77247 -0.77247 -0.69477 -0.49157
Alpha occ. eigenvalues -- -0.49157
Alpha virt. eigenvalues -0.17701 0.17701 0.36709 0.57494 0.80549
Alpha virt. eigenvalues -0.80614 0.80614 0.86182 0.98256 0.98279
Alpha virt. eigenvalues -0.98279 1.23633 1.23633 1.45243 1.54272
Alpha virt. eigenvalues -1.60484 1.60484 1.69340 1.69340 1.95759
Alpha virt. eigenvalues -1.99020 1.99020 2.34118 2.34118 2.46364
Alpha virt. eigenvalues -2.46364 2.85119 3.20912 3.32837 3.32837
Alpha virt. eigenvalues -3.44388 3.88584 4.41333 4.79314
Condensed to atoms (all electrons):
1
2
3
1 N
5.465262 0.471905 0.397981
2 N
0.471905 6.716687 -0.109423
3 O
0.397981 -0.109423 8.297124
Mulliken charges:
1
1 N
0.664851
2 N -0.079169
3 O -0.585682

Sum of Mulliken charges = 0.00000

Mulliken charges with hydrogens summed into heavy atoms:
1
1 N
0.664851
2 N -0.079169
3 O -0.585682
Electronic spatial extent (au): <R**2>=
105.9135
Charge=
0.0000 electrons
Dipole moment (field-independent basis, Debye):
X=
0.0000
Y=
0.0000
Z=
0.7006
Tot=
0.7006
Quadrupole moment (field-independent basis, Debye-Ang):
XX=
-15.1395 YY=
-15.1395 ZZ=
-19.4103
XY=
0.0000 XZ=
0.0000 YZ=
0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX=
1.4236 YY=
1.4236 ZZ=
-2.8473
XY=
0.0000 XZ=
0.0000 YZ=
0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX=
0.0000 YYY=
0.0000 ZZZ=
-3.8907
XYY=
0.0000
XXY=
0.0000 XXZ=
-0.7899 XZZ=
0.0000
YZZ=
0.0000
YYZ=
-0.7899 XYZ=
0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX=
-11.3688 YYYY=
-11.3688 ZZZZ=
-101.6718 X
XXY=
0.0000
XXXZ=
0.0000 YYYX=
0.0000 YYYZ=
0.0000 Z
ZZX=
0.0000
ZZZY=
0.0000 XXYY=
-3.7896 XXZZ=
-18.4119 Y
YZZ=
-18.4119
XXYZ=
0.0000 YYXZ=
0.0000 ZZXY=
0.0000
N-N= 6.194180520212D+01 E-N=-5.557219703556D+02 KE= 1.831362831622D+02
Symmetry A1 KE= 1.672260305452D+02
Symmetry A2 KE= 6.398798515558D-32
Symmetry B1 KE= 7.955126308528D+00
Symmetry B2 KE= 7.955126308528D+00
1\1\ UNIVERSITY OF WYOMING, CHEMISTRY-OPPIE\FOpt\RHF\6-31G(d)\N2O1\FMU
TUNGA\30-Oct-2014\0\\#N HF/6-31G(d) Opt=tight Freq\\N2O Opt and freq c
alculation\\0,1\N,0.027862164,0.0003937937,0.0073757213\N,1.083436389,
0.0151481116,0.2867632909\O,-1.1113000753,-0.015528878,-0.2941357801\\
Version=EM64L-G09RevD.01\State=1-SG\HF=-183.6801217\RMSD=3.063e-09\RMS
F=1.988e-06\Dipole=0.266435,0.0037241,0.0705196\Quadrupole=-1.9084423,
1.057853,0.8505894,-0.0414696,-0.7852674,-0.0109761\PG=C*V [C*(N1N1O1)
]\\@
A DANDELION FROM A LOVER MEANS MORE THAN AN ORCHID FROM A FRIEND.
Job cpu time:
0 days 0 hours 0 minutes 4.1 seconds.
File lengths (MBytes): RWF=
5 Int=
0 D2E=
0 Chk=
1 Scr=
1
Normal termination of Gaussian 09 at Thu Oct 30 13:55:12 2014.
Link1: Proceeding to internal job step number 2.
----------------------------------------------------------------#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/6-31G(d) Freq
----------------------------------------------------------------1/7=10,10=4,29=7,30=1,38=1,40=1/1,3;
2/12=2,40=1/2;
3/5=1,6=6,7=1,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3;
4/5=101/1;
5/5=2,98=1/2;

8/6=4,10=90,11=11/1;
10/13=10,15=4/2;
11/6=3,8=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;
1/7=10,10=4,30=1/3;
99//99;
Structure from the checkpoint file: "n2o.chk"
---------------------------N2O Opt and freq calculation
---------------------------Charge = 0 Multiplicity = 1
Redundant internal coordinates found in file.
N,0,0.027862164,0.0003937937,0.0073757213
N,0,1.083436389,0.0151481116,0.2867632909
O,0,-1.1113000753,-0.015528878,-0.2941357801
Recover connectivity data from disk.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
---------------------------!
Initial Parameters
!
! (Angstroms and Degrees) !
-------------------------------------------------! Name Definition

Value

Derivative Info.

!
------------------------------------------------------------------------------! R1

R(1,2)

1.092

calculate D2E/DX2 analytically

R(1,3)

1.1785

calculate D2E/DX2 analytically

!
! R2
!
! A1

L(2,1,3,-2,-1)

180.0

calculate D2E/DX2 analytically

L(2,1,3,-3,-2)

180.0

calculate D2E/DX2 analytically

!
! A2
!
------------------------------------------------------------------------------Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07
Number of steps in this run=
2 maximum allowed number of steps=
2.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.027862
0.000394
0.007376
2
7
0
1.083436
0.015148
0.286763
3
8
0
-1.111300 -0.015529 -0.294136
--------------------------------------------------------------------Distance matrix (angstroms):
1
2
3
1 N
0.000000
2 N
1.092022 0.000000
3 O
1.178496 2.270518 0.000000
Stoichiometry
N2O

Framework group C*V[C*(NNO)]

Deg. of freedom
2
Full point group
C*V
NOp 4
Largest Abelian subgroup
C2V
NOp 4
Largest concise Abelian subgroup C1
NOp 1
Standard orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.000000
0.000000
0.081083
2
7
0
0.000000
0.000000
1.173105
3
8
0
0.000000
0.000000 -1.097414
--------------------------------------------------------------------Rotational constants (GHZ):
0.0000000
13.0840180
13.0840180
Standard basis: 6-31G(d) (6D, 7F)
There are
24 symmetry adapted cartesian basis functions of A1 symmetry.
There are
3 symmetry adapted cartesian basis functions of A2 symmetry.
There are
9 symmetry adapted cartesian basis functions of B1 symmetry.
There are
9 symmetry adapted cartesian basis functions of B2 symmetry.
There are
24 symmetry adapted basis functions of A1 symmetry.
There are
3 symmetry adapted basis functions of A2 symmetry.
There are
9 symmetry adapted basis functions of B1 symmetry.
There are
9 symmetry adapted basis functions of B2 symmetry.
45 basis functions,
84 primitive gaussians,
45 cartesian basis functio
ns
11 alpha electrons
11 beta electrons
nuclear repulsion energy
61.9418052021 Hartrees.
NAtoms=
3 NActive=
3 NUniq=
3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big
=F
Integral buffers will be
131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis=
45 RedAO= T EigKep= 2.00D-03 NBF=
24
3
9
9
NBsUse=
45 1.00D-06 EigRej= -1.00D+00 NBFU=
24
3
9
9
Initial guess from the checkpoint file: "n2o.chk"
B after Tr=
0.000000
0.000000
0.000000
Rot=
1.000000
0.000000
0.000000
0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (SG) (SG) (SG) (SG) (SG) (SG) (PI) (PI) (SG) (PI)
(PI)
Virtual (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI)
(PI) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI)
(SG) (DLTA) (DLTA) (DLTA) (DLTA) (PI) (PI) (SG)
(SG) (PI) (PI) (SG) (SG) (SG) (SG)
Keep R1 ints in memory in symmetry-blocked form, NReq=1396278.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on
energy=1.00D-06.
No special actions if energy rises.
SCF Done: E(RHF) = -183.680121673
A.U. after
1 cycles
NFock= 1 Conv=0.54D-09
-V/T= 2.0030
Range of M.O.s used for correlation:
1
45
NBasis=
45 NAE=
11 NBE=
11 NFC=
0 NFV=
0
NROrb=
45 NOA=
11 NOB=
11 NVA=
34 NVB=
34
**** Warning!!: The largest alpha MO coefficient is 0.10615661D+02
Differentiating once with respect to electric field.

with respect to dipole field.

Electric field/nuclear overlap derivatives assumed to be zero.
Keep R1 ints in memory in symmetry-blocked form, NReq=1377010.
There are
3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NU
Need=
3.
3 vectors produced by pass 0 Test12= 1.25D-14 3.33D-08 XBig12= 1.06D+01 2
.17D+00.
AX will form
3 AO Fock derivatives at one time.
3 vectors produced by pass 1 Test12= 1.25D-14 3.33D-08 XBig12= 1.65D+00 4
.12D-01.
3 vectors produced by pass 2 Test12= 1.25D-14 3.33D-08 XBig12= 5.49D-02 7
.59D-02.
3 vectors produced by pass 3 Test12= 1.25D-14 3.33D-08 XBig12= 4.56D-03 2
.82D-02.
3 vectors produced by pass 4 Test12= 1.25D-14 3.33D-08 XBig12= 8.32D-04 1
.10D-02.
3 vectors produced by pass 5 Test12= 1.25D-14 3.33D-08 XBig12= 7.46D-05 3
.23D-03.
3 vectors produced by pass 6 Test12= 1.25D-14 3.33D-08 XBig12= 2.57D-06 4
.68D-04.
3 vectors produced by pass 7 Test12= 1.25D-14 3.33D-08 XBig12= 1.03D-07 1
.14D-04.
3 vectors produced by pass 8 Test12= 1.25D-14 3.33D-08 XBig12= 2.69D-09 1
.91D-05.
1 vectors produced by pass 9 Test12= 1.25D-14 3.33D-08 XBig12= 1.27D-11 1
.28D-06.
1 vectors produced by pass 10 Test12= 1.25D-14 3.33D-08 XBig12= 6.57D-14 6
.18D-08.
InvSVY: IOpt=1 It= 1 EMax= 4.44D-16
Solved reduced A of dimension
29 with
3 vectors.
End of Minotr F.D. properties file 721 does not exist.
End of Minotr F.D. properties file 722 does not exist.
End of Minotr F.D. properties file 788 does not exist.
Symmetrizing basis deriv contribution to polar:
IMax=3 JMax=2 DiffMx= 0.00D+00
G2DrvN: will do
4 centers at a time, making
1 passes.
PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff=
1 NMtTot=
4 NTT=
1035 S
calPx= 2.89D+00
Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00.
End of G2Drv F.D. properties file 721 does not exist.
End of G2Drv F.D. properties file 722 does not exist.
End of G2Drv F.D. properties file 788 does not exist.
IDoAtm=111
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
Keep R1 ints in memory in symmetry-blocked form, NReq=1377079.
There are
12 degrees of freedom in the 1st order CPHF. IDoFFX=5 NU
Need=
12.
Will reuse
3 saved solutions.
6 vectors produced by pass 0 Test12= 3.12D-15 8.33D-09 XBig12= 2.21D-01 1
.67D-01.
AX will form
6 AO Fock derivatives at one time.
6 vectors produced by pass 1 Test12= 3.12D-15 8.33D-09 XBig12= 5.71D-02 1
.44D-01.
6 vectors produced by pass 2 Test12= 3.12D-15 8.33D-09 XBig12= 6.80D-03 4
.07D-02.
6 vectors produced by pass 3 Test12= 3.12D-15 8.33D-09 XBig12= 2.06D-04 4
.13D-03.
6 vectors produced by pass 4 Test12= 3.12D-15 8.33D-09 XBig12= 3.05D-06 4

.83D-04.
6 vectors produced by pass 5 Test12= 3.12D-15 8.33D-09 XBig12=
.40D-05.
6 vectors produced by pass 6 Test12= 3.12D-15 8.33D-09 XBig12=
.83D-06.
6 vectors produced by pass 7 Test12= 3.12D-15 8.33D-09 XBig12=
.42D-07.
1 vectors produced by pass 8 Test12= 3.12D-15 8.33D-09 XBig12=
.27D-08.
InvSVY: IOpt=1 It= 1 EMax= 2.22D-16
Solved reduced A of dimension
49 with
6 vectors.
Isotropic polarizability for W=
0.000000
13.61 Bohr**3.
End of Minotr F.D. properties file 721 does not exist.
End of Minotr F.D. properties file 722 does not exist.
End of Minotr F.D. properties file 788 does not exist.

1.93D-08 4
1.72D-10 5
7.88D-13 2
4.33D-15 2

**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (SG) (SG) (SG) (SG) (SG) (SG) (PI) (PI) (SG) (PI)
(PI)
Virtual (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI)
(PI) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI)
(SG) (DLTA) (DLTA) (DLTA) (DLTA) (PI) (PI) (SG)
(SG) (PI) (PI) (SG) (SG) (SG) (SG)
The electronic state is 1-SG.
Alpha occ. eigenvalues -- -20.65744 -15.85264 -15.70100 -1.62661 -1.44704
Alpha occ. eigenvalues -- -0.82150 -0.77247 -0.77247 -0.69477 -0.49157
Alpha occ. eigenvalues -- -0.49157
Alpha virt. eigenvalues -0.17701 0.17701 0.36709 0.57494 0.80549
Alpha virt. eigenvalues -0.80614 0.80614 0.86182 0.98256 0.98279
Alpha virt. eigenvalues -0.98279 1.23633 1.23633 1.45243 1.54272
Alpha virt. eigenvalues -1.60484 1.60484 1.69340 1.69340 1.95759
Alpha virt. eigenvalues -1.99020 1.99020 2.34118 2.34118 2.46364
Alpha virt. eigenvalues -2.46364 2.85119 3.20912 3.32837 3.32837
Alpha virt. eigenvalues -3.44388 3.88584 4.41333 4.79314
Condensed to atoms (all electrons):
1
2
3
1 N
5.465262 0.471905 0.397981
2 N
0.471905 6.716687 -0.109423
3 O
0.397981 -0.109423 8.297124
Mulliken charges:
1
1 N
0.664851
2 N -0.079169
3 O -0.585682
Sum of Mulliken charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 N
0.664851
2 N -0.079169
3 O -0.585682
APT charges:
1
1 N
1.129948
2 N -0.392256

3 O -0.737692
Sum of APT charges = 0.00000
APT charges with hydrogens summed into heavy atoms:
1
1 N
1.129948
2 N -0.392256
3 O -0.737692
Electronic spatial extent (au): <R**2>=
105.9135
Charge=
0.0000 electrons
Dipole moment (field-independent basis, Debye):
X=
0.0000
Y=
0.0000
Z=
0.7006
Tot=
0.7006
Quadrupole moment (field-independent basis, Debye-Ang):
XX=
-15.1395 YY=
-15.1395 ZZ=
-19.4103
XY=
0.0000 XZ=
0.0000 YZ=
0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX=
1.4236 YY=
1.4236 ZZ=
-2.8473
XY=
0.0000 XZ=
0.0000 YZ=
0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX=
0.0000 YYY=
0.0000 ZZZ=
-3.8907
XYY=
0.0000
XXY=
0.0000 XXZ=
-0.7899 XZZ=
0.0000
YZZ=
0.0000
YYZ=
-0.7899 XYZ=
0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX=
-11.3688 YYYY=
-11.3688 ZZZZ=
-101.6718 X
XXY=
0.0000
XXXZ=
0.0000 YYYX=
0.0000 YYYZ=
0.0000 Z
ZZX=
0.0000
ZZZY=
0.0000 XXYY=
-3.7896 XXZZ=
-18.4119 Y
YZZ=
-18.4119
XXYZ=
0.0000 YYXZ=
0.0000 ZZXY=
0.0000
N-N= 6.194180520212D+01 E-N=-5.557219702913D+02 KE= 1.831362831307D+02
Symmetry A1 KE= 1.672260305331D+02
Symmetry A2 KE= 7.756572978588D-34
Symmetry B1 KE= 7.955126298780D+00
Symmetry B2 KE= 7.955126298780D+00
Exact polarizability: 7.206 0.000 7.206 0.000 0.000 26.408
Approx polarizability: 7.142 0.000 7.142 0.000 0.000 31.500
Calling FoFJK, ICntrl=
100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMat
S=1 NMatT=0.
Full mass-weighted force constant matrix:
Low frequencies --- -1.8535 -1.8535
0.0010
0.0012
0.0012 688.9373
Low frequencies --- 688.9373 1393.3684 2633.2993
Diagonal vibrational polarizability:
1.1123984
1.1123984
4.1876418
Diagonal vibrational hyperpolarizability:
0.0000000
0.0000000
-2.5077992
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
PI
PI
SG
Frequencies -688.9373
688.9373
1393.3684
Red. masses -14.2472
14.2472
15.1746
Frc consts -3.9842
3.9842
17.3580
IR Inten
-19.6194
19.6194
164.8761
Raman Activ -0.6536
0.6536
5.6770
Depolar (P) -0.7500
0.7500
0.2388

Depolar (U) -0.8571

Atom AN
X
Y
Z
1 7
0.83 -0.01 0.00
2 7
-0.43 0.00 0.00
3 8
-0.35 0.00 0.00
4
SG
Frequencies -- 2633.2993
Red. masses -14.0320
Frc consts -57.3283
IR Inten
-490.1592
Raman Activ -33.6014
Depolar (P) -0.2691
Depolar (U) -0.4241
Atom AN
X
Y
Z
1 7
0.00 0.00 0.77
2 7
0.00 0.00 -0.63
3 8
0.00 0.00 -0.12

0.8571
X
Y
Z
0.01 0.83 0.00
0.00 -0.43 0.00
0.00 -0.35 0.00

X
0.00
0.00
0.00

0.3856
Y
Z
0.00 0.32
0.00 0.56
0.00 -0.77

------------------- Thermochemistry ------------------Temperature 298.150 Kelvin. Pressure 1.00000 Atm.

Atom
1 has atomic number 7 and mass 14.00307
Atom
2 has atomic number 7 and mass 14.00307
Atom
3 has atomic number 8 and mass 15.99491
Molecular mass:
44.00106 amu.
Principal axes and moments of inertia in atomic units:
1
2
3
Eigenvalues -0.00000 137.93479 137.93479
X
0.00000 0.71271 -0.70146
Y
0.00000 0.70146 0.71271
Z
1.00000 0.00000 0.00000
This molecule is a prolate symmetric top.
Rotational symmetry number 1.
Rotational temperature (Kelvin)
0.62793
Rotational constant (GHZ):
13.084018
Zero-point vibrational energy
32326.3 (Joules/Mol)
7.72618 (Kcal/Mol)
Vibrational temperatures:
991.23 991.23 2004.74 3788.73
(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=

Total
Electronic
Translational
Rotational
Vibrational
Total Bot

E (Thermal)
KCal/Mol
9.359
0.000
0.889
0.592
7.878
Q
0.127411D+05

0.012312 (Hartree/Particle)
0.014915
0.015859
-0.008925
-183.667809
-183.665207
-183.664263
-183.689047

CV
Cal/Mol-Kelvin
6.778
0.000
2.981
1.987
1.810
Log10(Q)
4.105206

S
Cal/Mol-Kelvin
52.163
0.000
37.271
14.234
0.657
Ln(Q)
9.452587

Total V=0
0.586853D+10
9.768529
22.492870
Vib (Bot)
0.233902D-05
-5.630965
-12.965777
Vib (V=0)
0.107735D+01
0.032358
0.074507
Electronic
0.100000D+01
0.000000
0.000000
Translational 0.114723D+08
7.059650
16.255445
Rotational
0.474812D+03
2.676521
6.162918
***** Axes restored to original set *****
------------------------------------------------------------------Center
Atomic
Forces (Hartrees/Bohr)
Number
Number
X
Y
Z
------------------------------------------------------------------1
7
0.000000701
0.000000010
0.000000185
2
7
0.000003673
0.000000051
0.000000972
3
8
-0.000004373 -0.000000061 -0.000001157
------------------------------------------------------------------Cartesian Forces: Max
0.000004373 RMS
0.000001984
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max
0.000004524 RMS
0.000002954
Search for a local minimum.
Step number 1 out of a maximum of
2
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Second derivative matrix not updated -- analytic derivatives used.
The second derivative matrix:
R1
R2
A1
A2
R1
1.74877
R2
0.14528 0.79794
A1
0.00000 0.00000 0.19602
A2
0.00000 0.00000 0.00068 0.18322
ITU= 0
Eigenvalues --0.18318 0.19605 0.77623 1.77047
Angle between quadratic step and forces= 22.14 degrees.
Linear search not attempted -- first point.
Iteration 1 RMS(Cart)= 0.00000261 RMS(Int)= 0.00000001
Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000
ClnCor: largest displacement from symmetrization is 1.50D-08 for atom
1.
Variable
Old X
-DE/DX Delta X Delta X Delta X
New X
(Linear)
(Quad) (Total)
R1
2.06362 0.00000 0.00000 0.00000 0.00000 2.06362
R2
2.22704 0.00000 0.00000 0.00001 0.00001 2.22704
A1
3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
A2
3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
Item
Value
Threshold Converged?
Maximum Force
0.000005
0.000015
YES
RMS
Force
0.000003
0.000010
YES
Maximum Displacement
0.000004
0.000060
YES
RMS
Displacement
0.000003
0.000040
YES
Predicted change in Energy=-1.539606D-11
Optimization completed.
-- Stationary point found.
---------------------------! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------------------------------! Name Definition

Value

Derivative Info.

!
-------------------------------------------------------------------------------

! R1

R(1,2)

1.092

-DE/DX =

0.0

R(1,3)

1.1785

-DE/DX =

0.0

!
! R2
!
! A1

L(2,1,3,-2,-1)

180.0

-DE/DX =

0.0

L(2,1,3,-3,-2)

180.0

-DE/DX =

0.0

!
! A2
!
------------------------------------------------------------------------------GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
1\1\ UNIVERSITY OF WYOMING, CHEMISTRY-OPPIE\Freq\RHF\6-31G(d)\N2O1\FMU
TUNGA\30-Oct-2014\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk R
HF/6-31G(d) Freq\\N2O Opt and freq calculation\\0,1\N,0.027862164,0.00
03937937,0.0073757213\N,1.083436389,0.0151481116,0.2867632909\O,-1.111
3000753,-0.015528878,-0.2941357801\\Version=EM64L-G09RevD.01\State=1-S
G\HF=-183.6801217\RMSD=5.447e-10\RMSF=1.984e-06\ZeroPoint=0.0123125\Th
ermal=0.014915\Dipole=0.266435,0.0037241,0.0705195\DipoleDeriv=2.37067
2,0.0269604,0.510521,0.0269604,0.4422129,0.0071358,0.510521,0.0071358,
0.5769598,-0.8018525,-0.0089003,-0.1685369,-0.0089003,-0.1652156,-0.00
23557,-0.1685369,-0.0023557,-0.2096992,-1.5688195,-0.01806,-0.3419841,
-0.01806,-0.2769973,-0.0047801,-0.3419841,-0.0047801,-0.3672606\Polar=
25.1479083,0.2507849,7.2094089,4.7488589,0.0663773,8.4628234\PolarDeri
v=-12.9793707,-0.1487239,-0.7505013,-2.8162345,-0.0334802,-1.3827132,0.1369592,-1.5921877,-0.0549504,-0.0334802,-0.4214175,-0.0193269,-2.59
34584,-0.0334802,-0.1986414,-2.2243995,-0.0310916,-1.2078732,17.522686
9,0.1555089,1.2466887,2.9447146,0.0221015,1.6640354,0.1009126,5.152694
9,0.1614369,0.0221015,1.3638064,0.0232591,1.9108797,0.0221015,0.329971
4,5.5700415,0.0778554,3.167429,-4.5433162,-0.006785,-0.4961874,-0.1284
801,0.0113787,-0.2813222,0.0360466,-3.5605071,-0.1064864,0.0113787,-0.
9423889,-0.0039322,0.6825788,0.0113787,-0.13133,-3.345642,-0.0467638,1.9595558\HyperPolar=45.453679,0.6647302,-1.0421951,-0.0439674,12.5873
215,0.1798304,-0.2758464,2.3535746,0.0328972,0.0662201\PG=C*V [C*(N1N1
O1)]\NImag=0\\2.11927192,0.02723371,0.17126028,0.51569712,0.00720817,0
.30737345,-1.50405860,-0.01978330,-0.37461626,1.63700027,-0.01978330,0.08897053,-0.00523621,0.02223776,0.04634593,-0.37461626,-0.00523621,0.18784680,0.42109392,0.00588585,0.15748952,-0.61521332,-0.00745041,-0
.14108086,-0.13294167,-0.00245446,-0.04647766,0.74815500,-0.00745041,0.08228975,-0.00197196,-0.00245446,0.04262460,-0.00064964,0.00990487,0
.03966515,-0.14108086,-0.00197196,-0.11952665,-0.04647766,-0.00064964,
0.03035728,0.18755852,0.00262160,0.08916937\\-0.00000070,0.,-0.0000001
9,-0.00000367,-0.00000005,-0.00000097,0.00000437,0.00000006,0.00000116
\\\@
A MUSTACHE HAIR ACROSS A CHIP IS LIKE A REDWOOD
TREE FALLING THROUGH A HOUSING PROJECT.
- AN IBM MANAGER IN EAST FISHKILL, NEW YORK
AS QUOTED IN "FROM SANDS TO CIRCUITS", IBM INNOVATION JANUARY 1985.
Job cpu time:
0 days 0 hours 0 minutes 1.8 seconds.
File lengths (MBytes): RWF=
5 Int=
0 D2E=
0 Chk=
1 Scr=
1
Normal termination of Gaussian 09 at Thu Oct 30 13:55:13 2014.