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Entering Gaussian System, Link 0=g09

Input=vdw.com
Output=vdw.log
Initial command:
/apps/gaussian/g09/l1.exe "/project/kinetics/fmutunga/vdw/Gau-7335.inp" -scrdir
="/project/kinetics/fmutunga/vdw/"
Entering Link 1 = /apps/gaussian/g09/l1.exe PID=
7336.
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-2015
******************************************
%mem=4096MB
---------------------------------------------------------------------#P B3LYP/6-31G(d) EmpiricalDispersion=GD3BJ opt(maxcycle=10000) freq S
CF(maxCycle=10000)
---------------------------------------------------------------------1/6=10000,14=-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=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,124=41/1,2,3;
4//1;
5/5=2,7=10000,38=5/2;
6/7=2,8=2,9=2,10=2,28=1/1;
7//1,2,3,16;
1/6=10000,14=-1,18=20,19=15,26=3/3(2);
2/9=110/2;
99//99;
2/9=110/2;
3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,124=41/1,2,3;
4/5=5,16=3,69=1/1;
5/5=2,7=10000,38=5/2;
7//1,2,3,16;
1/6=10000,14=-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;
Leave Link
1 at Fri Oct 30 15:57:53 2015, MaxMem= 536870912 cpu:
.1
(Enter /apps/gaussian/g09/l101.exe)
---------vdw H2-N2O
---------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
H
0
3.82145 0.28817 0.98866
H
0
4.20779 -0.42121 1.60206
Add virtual bond connecting atoms H5

and H4

Dist= 1.92D+00.

Add virtual bond connecting atoms H4


and N2
Dist= 5.35D+00.
NAtoms=
5 NQM=
5 NQMF=
0 NMMI=
0 NMMIF=
0
NMic=
0 NMicF=
0.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom
1
2
3
IAtWgt=
14
14
16
AtmWgt= 14.0030740 14.0030740 15.9949146
NucSpn=
2
2
0
AtZEff= 0.0000000 0.0000000 0.0000000
NQMom=
2.0440000 2.0440000 0.0000000
NMagM=
0.4037610 0.4037610 0.0000000
AtZNuc= 7.0000000 7.0000000 8.0000000
Leave Link 101 at Fri Oct 30 15:57:53 2015,
.2
(Enter /apps/gaussian/g09/l103.exe)

5
1
1
1.0078250 1.0078250
1
1
0.0000000 0.0000000
0.0000000 0.0000000
2.7928460 2.7928460
1.0000000 1.0000000
MaxMem= 536870912 cpu:

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)

2.8336

estimate D2E/DX2

R(4,5)

1.0143

estimate D2E/DX2

A(2,4,5)

116.7044

estimate D2E/DX2

L(2,1,3,5,-1)

180.0211

estimate D2E/DX2

L(1,2,4,5,-1)

183.9882

estimate D2E/DX2

L(2,1,3,5,-2)

179.8311

estimate D2E/DX2

L(1,2,4,5,-2)

191.3225

estimate D2E/DX2

!
! R2
!
! R3
!
! R4
!
! A1
!
! A2
!
! A3
!
! A4
!
! A5
!
------------------------------------------------------------------------------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.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Leave Link 103 at Fri Oct 30 15:57:54 2015, MaxMem= 536870912 cpu:
.0
(Enter /apps/gaussian/g09/l202.exe)
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
4
1
0
3.821450
0.288170
0.988662
5
1
0
4.207788 -0.421211
1.602062
--------------------------------------------------------------------Distance matrix (angstroms):
1
2
3
4
5
1 N
0.000000
2 N
1.160754 0.000000
3 O
1.059346 2.220099 0.000000
4 H
3.991530 2.833613 5.049395 0.000000
5 H
4.555520 3.411922 5.605414 1.014267 0.000000
Stoichiometry
H2N2O
Framework group C1[X(H2N2O)]
Deg. of freedom
9
Full point group
C1
NOp 1
Largest Abelian subgroup
C1
NOp 1
Largest concise Abelian subgroup C1
NOp 1
Standard orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.339783 -0.005758 -0.003646
2
7
0
-0.819897 -0.052175 -0.022016
3
8
0
1.398160
0.036155
0.013522
4
1
0
-3.635019 -0.366079
0.054885
5
1
0
-4.189465
0.482367
0.016571
--------------------------------------------------------------------Rotational constants (GHZ): 1164.8558848
7.0175547
6.9778081
Leave Link 202 at Fri Oct 30 15:57:54 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l301.exe)
Standard basis: 6-31G(d) (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are
49 symmetry adapted cartesian basis functions of A symmetry.
There are
49 symmetry adapted basis functions of A symmetry.
49 basis functions,
92 primitive gaussians,
49 cartesian basis functio
ns
12 alpha electrons
12 beta electrons
nuclear repulsion energy
69.9099383183 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn=
0 IRanWt=
-1 IRanGd=
0 ICorTp=0 IEmpDi=141
NAtoms=
5 NActive=
5 NUniq=
5 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.
R6Disp: Grimme-D3(BJ) Dispersion energy=
-0.0027893488 Hartrees.
Nuclear repulsion after empirical dispersion term =
69.9071489694 Hartree
s.
Leave Link 301 at Fri Oct 30 15:57:55 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l302.exe)
NPDir=0 NMtPBC=
1 NCelOv=
1 NCel=
1 NClECP=
1 NCelD=
1

NCelK=
1 NCelE2=
1 NClLst=
1 CellRange=
0.0.
One-electron integrals computed using PRISM.
NBasis=
49 RedAO= T EigKep= 9.68D-04 NBF=
49
NBsUse=
49 1.00D-06 EigRej= -1.00D+00 NBFU=
49
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn=
0 IRanWt=
-1 IRanGd=
0 AccXCQ= 0
.00D+00.
Generated NRdTot=
0 NPtTot=
0 NUsed=
0 NTot=
32
NSgBfM=
49
49
49
49
49 MxSgAt=
5 MxSgA2=
5.
Leave Link 302 at Fri Oct 30 15:57:55 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Fri Oct 30 15:57:55 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l401.exe)
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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.
Harris En= -185.763567866600
JPrj=0 DoOrth=F DoCkMO=F.
Leave Link 401 at Fri Oct 30 15:57:56 2015, MaxMem= 536870912 cpu:
0
.2
(Enter /apps/gaussian/g09/l502.exe)
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 ints in memory in canonical form, NReq=101679235.
IVT= 100059392 IEndB= 100059392 NGot= 536870912 MDV= 436060596
LenX= 436060596 LenY= 436057754
Requested convergence on RMS density matrix=1.00D-08 within**** cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on
energy=1.00D-06.
No special actions if energy rises.
FoFCou: FMM=F IPFlag=
0 FMFlag=
0 FMFlg1=
0
NFxFlg=
0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl=
600 IOpCl= 0 I1Cent=
0 NGrid=
0
NMat0=
1 NMatS0= 1225 NMatT0=
0 NMatD0=
1 NMtDS0=
0 NMtDT
0=
0
Symmetry not used in FoFCou.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E= -185.696447814276
DIIS: error= 4.76D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -185.696447814276
IErMin= 1 ErrMin= 4.76D-02
ErrMax= 4.76D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-01 BMatP= 1.01D-01

IDIUse=3 WtCom= 5.24D-01 WtEn= 4.76D-01


Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff:
0.100D+01
Gap=
0.322 Goal= None
Shift=
0.000
GapD=
0.322 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=1.34D-02 MaxDP=1.63D-01
OVMax= 2.22D-01
Cycle 2 Pass 0 IDiag 1:
E= -185.684913561752
Delta-E=
0.011534252525 Rises=F Damp=T
DIIS: error= 2.40D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 1 EnMin= -185.696447814276
IErMin= 2 ErrMin= 2.40D-02
ErrMax= 2.40D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.19D-02 BMatP= 1.01D-01
IDIUse=3 WtCom= 7.60D-01 WtEn= 2.40D-01
Coeff-Com: 0.366D+00 0.634D+00
Coeff-En: 0.548D+00 0.452D+00
Coeff:
0.410D+00 0.590D+00
Gap=
0.302 Goal= None
Shift=
0.000
RMSDP=5.00D-03 MaxDP=5.98D-02 DE= 1.15D-02 OVMax= 2.14D-01
Cycle 3 Pass 0 IDiag 1:
E= -185.739690800452
Delta-E=
-0.054777238700 Rises=F Damp=F
DIIS: error= 2.77D-02 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -185.739690800452
IErMin= 2 ErrMin= 2.40D-02
ErrMax= 2.77D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.15D-02 BMatP= 4.19D-02
IDIUse=3 WtCom= 7.23D-01 WtEn= 2.77D-01
EnCoef did
1 forward-backward iterations
Coeff-Com: 0.226D+00 0.438D+00 0.336D+00
Coeff-En: 0.139D+00 0.126D+00 0.735D+00
Coeff:
0.202D+00 0.351D+00 0.447D+00
Gap=
0.342 Goal= None
Shift=
0.000
RMSDP=4.88D-03 MaxDP=6.37D-02 DE=-5.48D-02 OVMax= 9.59D-02
Cycle 4 Pass 0 IDiag 1:
E= -185.756182382866
Delta-E=
-0.016491582414 Rises=F Damp=F
DIIS: error= 1.97D-02 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -185.756182382866
IErMin= 4 ErrMin= 1.97D-02
ErrMax= 1.97D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-02 BMatP= 4.15D-02
IDIUse=3 WtCom= 8.03D-01 WtEn= 1.97D-01
Coeff-Com: 0.729D-01-0.818D-02 0.366D+00 0.569D+00
Coeff-En: 0.000D+00 0.000D+00 0.369D+00 0.631D+00
Coeff:
0.586D-01-0.657D-02 0.367D+00 0.581D+00
Gap=
0.340 Goal= None
Shift=
0.000
RMSDP=2.06D-03 MaxDP=2.48D-02 DE=-1.65D-02 OVMax= 4.68D-02
Cycle 5 Pass 0 IDiag 1:
E= -185.770346556508
Delta-E=
-0.014164173642 Rises=F Damp=F
DIIS: error= 1.86D-03 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -185.770346556508
IErMin= 5 ErrMin= 1.86D-03
ErrMax= 1.86D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-04 BMatP= 1.79D-02
IDIUse=3 WtCom= 9.81D-01 WtEn= 1.86D-02
Coeff-Com: -0.267D-02 0.567D-02 0.888D-01 0.180D+00 0.728D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff:
-0.262D-02 0.557D-02 0.872D-01 0.177D+00 0.733D+00
Gap=
0.341 Goal= None
Shift=
0.000
RMSDP=2.30D-04 MaxDP=3.77D-03 DE=-1.42D-02 OVMax= 4.65D-03
Cycle 6 Pass 0 IDiag 1:
E= -185.770539109916
Delta-E=

-0.000192553408 Rises=F Damp=F

DIIS: error= 1.36D-04 at cycle 6 NSaved= 6.


NSaved= 6 IEnMin= 6 EnMin= -185.770539109916
IErMin= 6 ErrMin= 1.36D-04
ErrMax= 1.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-06 BMatP= 2.40D-04
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.36D-03
Coeff-Com: -0.372D-02 0.477D-02 0.180D-02 0.686D-02 0.160D+00 0.831D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff:
-0.371D-02 0.476D-02 0.179D-02 0.685D-02 0.159D+00 0.831D+00
Gap=
0.341 Goal= None
Shift=
0.000
RMSDP=2.32D-05 MaxDP=2.04D-04 DE=-1.93D-04 OVMax= 2.67D-04
Cycle 7 Pass 0 IDiag 1:
E= -185.770540052877
Delta-E=
-0.000000942961 Rises=F Damp=F
DIIS: error= 4.07D-05 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -185.770540052877
IErMin= 7 ErrMin= 4.07D-05
ErrMax= 4.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.68D-08 BMatP= 1.20D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.654D-03 0.102D-02-0.111D-02-0.429D-03 0.155D-01 0.116D+00
Coeff-Com: 0.870D+00
Coeff:
-0.654D-03 0.102D-02-0.111D-02-0.429D-03 0.155D-01 0.116D+00
Coeff:
0.870D+00
Gap=
0.341 Goal= None
Shift=
0.000
RMSDP=4.08D-06 MaxDP=4.40D-05 DE=-9.43D-07 OVMax= 9.39D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 8 Pass 1 IDiag 1:
E= -185.770539748044
Delta-E=
0.000000304833 Rises=F Damp=F
DIIS: error= 6.12D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -185.770539748044
IErMin= 1 ErrMin= 6.12D-06
ErrMax= 6.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-09 BMatP= 1.37D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff:
0.100D+01
Gap=
0.341 Goal= None
Shift=
0.000
RMSDP=4.08D-06 MaxDP=4.40D-05 DE= 3.05D-07 OVMax= 1.43D-05
Cycle 9 Pass 1 IDiag 1:
E= -185.770539748807
Delta-E=
-0.000000000763 Rises=F Damp=F
DIIS: error= 4.09D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -185.770539748807
IErMin= 2 ErrMin= 4.09D-06
ErrMax= 4.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.67D-10 BMatP= 1.37D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.396D+00 0.604D+00
Coeff:
0.396D+00 0.604D+00
Gap=
0.341 Goal= None
Shift=
0.000
RMSDP=7.46D-07 MaxDP=1.05D-05 DE=-7.63D-10 OVMax= 1.61D-05
Cycle 10 Pass 1 IDiag 1:
E= -185.770539748524
Delta-E=
0.000000000283 Rises=F Damp=F
DIIS: error= 4.26D-06 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin= -185.770539748807
IErMin= 2 ErrMin= 4.09D-06
ErrMax= 4.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-09 BMatP= 7.67D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.584D-01 0.525D+00 0.416D+00
Coeff:
0.584D-01 0.525D+00 0.416D+00
Gap=
0.341 Goal= None
Shift=
0.000
RMSDP=5.60D-07 MaxDP=7.56D-06 DE= 2.83D-10 OVMax= 1.34D-05
Cycle 11 Pass 1 IDiag 1:
E= -185.770539749261
Delta-E=
-0.000000000737 Rises=F Damp=F
DIIS: error= 1.74D-06 at cycle 4 NSaved= 4.

NSaved= 4 IEnMin= 4 EnMin= -185.770539749261


IErMin= 4 ErrMin= 1.74D-06
ErrMax= 1.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-10 BMatP= 7.67D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.133D-01 0.332D+00 0.326D+00 0.355D+00
Coeff:
-0.133D-01 0.332D+00 0.326D+00 0.355D+00
Gap=
0.341 Goal= None
Shift=
0.000
RMSDP=2.05D-07 MaxDP=2.63D-06 DE=-7.37D-10 OVMax= 3.60D-06
Cycle 12 Pass 1 IDiag 1:
E= -185.770539749393
Delta-E=
-0.000000000132 Rises=F Damp=F
DIIS: error= 5.18D-08 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -185.770539749393
IErMin= 5 ErrMin= 5.18D-08
ErrMax= 5.18D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-13 BMatP= 1.78D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.306D-02 0.506D-01 0.488D-01 0.670D-01 0.837D+00
Coeff:
-0.306D-02 0.506D-01 0.488D-01 0.670D-01 0.837D+00
Gap=
0.341 Goal= None
Shift=
0.000
RMSDP=9.91D-09 MaxDP=2.59D-07 DE=-1.32D-10 OVMax= 1.09D-07
SCF Done: E(RB3LYP) = -185.770539749
A.U. after 12 cycles
NFock= 12 Conv=0.99D-08
-V/T= 2.0068
KE= 1.845120277230D+02 PE=-5.744728824087D+02 EE= 1.342831659668D+02
Leave Link 502 at Fri Oct 30 15:57:58 2015, MaxMem= 536870912 cpu:
.7
(Enter /apps/gaussian/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
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)
(A)
The electronic state is 1-A.
Alpha occ. eigenvalues -- -19.27249 -14.57528 -14.40778 -1.35767 -1.06929
Alpha occ. eigenvalues -- -0.61762 -0.60952 -0.60951 -0.46029 -0.37279
Alpha occ. eigenvalues -- -0.33081 -0.33077
Alpha virt. eigenvalues -0.00984 0.01104 0.03642 0.18741 0.39913
Alpha virt. eigenvalues -0.59004 0.59010 0.60921 0.67438 0.71321
Alpha virt. eigenvalues -0.73553 0.73824 0.79563 0.93253 0.94218
Alpha virt. eigenvalues -0.96253 1.14056 1.33440 1.33975 1.33975
Alpha virt. eigenvalues -1.43652 1.43653 1.69069 1.69069 1.76615
Alpha virt. eigenvalues -2.05140 2.05140 2.17604 2.17622 2.53199
Alpha virt. eigenvalues -2.95657 3.00525 3.00528 3.16036 3.49302
Alpha virt. eigenvalues -4.23339 4.44460
Condensed to atoms (all electrons):
1
2
3
4
5
1 N
5.424389 0.399124 0.498750 -0.000220 -0.000002
2 N
0.399124 6.905756 -0.141964 0.002004 -0.001156
3 O
0.498750 -0.141964 8.154883 -0.000003 0.000000
4 H -0.000220 0.002004 -0.000003 0.628591 0.355693
5 H -0.000002 -0.001156 0.000000 0.355693 0.661928
Mulliken charges:
1

1 N
0.677958
2 N -0.163765
3 O -0.511666
4 H
0.013935
5 H -0.016463
Sum of Mulliken charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 N
0.677958
2 N -0.166292
3 O -0.511666
Electronic spatial extent (au): <R**2>=
227.5773
Charge=
0.0000 electrons
Dipole moment (field-independent basis, Debye):
X=
1.0390
Y=
-0.0087
Z=
0.0168
Tot=
1.0392
Quadrupole moment (field-independent basis, Debye-Ang):
XX=
-20.8836 YY=
-16.7092 ZZ=
-17.1920
XY=
-0.2654 XZ=
-0.0566 YZ=
-0.0274
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX=
-2.6220 YY=
1.5524 ZZ=
1.0696
XY=
-0.2654 XZ=
-0.0566 YZ=
-0.0274
Octapole moment (field-independent basis, Debye-Ang**2):
XXX=
13.8751 YYY=
0.0651 ZZZ=
-0.0193
XYY=
3.6963
XXY=
1.6126 XXZ=
-0.1049 XZZ=
5.6421
YZZ=
-0.0050
YYZ=
0.0091 XYZ=
0.0852
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX=
-312.6828 YYYY=
-15.1302 ZZZZ=
-13.4562 X
XXY=
-10.7897
XXXZ=
0.8099 YYYX=
0.4636 YYYZ=
-0.0103 Z
ZZX=
0.3492
ZZZY=
-0.0083 XXYY=
-47.4472 XXZZ=
-54.9361 Y
YZZ=
-4.7818
XXYZ=
-0.2941 YYXZ=
0.0578 ZZXY=
0.2809
N-N= 6.990714896945D+01 E-N=-5.744728811255D+02 KE= 1.845120277230D+02
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Fri Oct 30 15:57:58 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l701.exe)
Compute integral first derivatives.
... and contract with generalized density number 0.
R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient.
Leave Link 701 at Fri Oct 30 15:57:58 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Fri Oct 30 15:57:58 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l703.exe)
Compute integral first derivatives, UseDBF=F ICtDFT=
0.
Integral derivatives from FoFJK, PRISM(SPDF).
Calling FoFJK, ICntrl=
2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMat
S=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl=
2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf=
0 NMat= 1 IRICut=
1 DoRegI=T DoRafI=F ISym2E= 0.
FoFCou: FMM=F IPFlag=
0 FMFlag=
100000 FMFlg1=
800
NFxFlg=
0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl=
2127 IOpCl= 0 I1Cent=
0 NGrid=

0
NMat0=

1 NMatS0=
1 NMatT0=
0 NMatD0=
1 NMtDS0=
0=
0
Symmetry not used in FoFCou.
Leave Link 703 at Fri Oct 30 15:57:58 2015, MaxMem= 536870912 cpu:
.5
(Enter /apps/gaussian/g09/l716.exe)
Dipole
= 4.08791909D-01-3.41481803D-03 6.62903565D-03
***** Axes restored to original set *****
------------------------------------------------------------------Center
Atomic
Forces (Hartrees/Bohr)
Number
Number
X
Y
Z
------------------------------------------------------------------1
7
0.375667729
0.005382680
0.099348148
2
7
-0.037244347 -0.000409410 -0.010018629
3
8
-0.338979436 -0.004780055 -0.089647825
4
1
0.033538894 -0.062385438
0.053801935
5
1
-0.032982840
0.062192224 -0.053483629
------------------------------------------------------------------Cartesian Forces: Max
0.375667729 RMS
0.139333480
Leave Link 716 at Fri Oct 30 15:57:58 2015, MaxMem= 536870912 cpu:
.0
(Enter /apps/gaussian/g09/l103.exe)
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max
0.350665930 RMS
0.121209293
Search for a local minimum.
Step number 1 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
RMS Force = .12121D+00 SwitMx=.10000D-02 MixMth= 1
Mixed Optimization -- RFO/linear search
Second derivative matrix not updated -- first step.
The second derivative matrix:
R1
R2
R3
R4
A1
R1
1.27302
R2
0.00000 2.24968
R3
0.00000 0.00000 0.01385
R4
0.00000 0.00000 0.00000 0.17190
A1
0.00000 0.00000 0.00000 0.00000 0.16000
A2
0.00000 0.00000 0.00000 0.00000 0.00000
A3
0.00000 0.00000 0.00000 0.00000 0.00000
A4
0.00000 0.00000 0.00000 0.00000 0.00000
A5
0.00000 0.00000 0.00000 0.00000 0.00000
A2
A3
A4
A5
A2
0.05801
A3
0.00000 0.00230
A4
0.00000 0.00000 0.05801
A5
0.00000 0.00000 0.00000 0.00230
ITU= 0
Eigenvalues --0.00230 0.00230 0.01385 0.05801 0.05801
Eigenvalues --0.16000 0.17190 1.27302 2.24968
RFO step: Lambda=-8.42698623D-02 EMin= 2.30000000D-03
Linear search not attempted -- first point.
Maximum step size ( 0.300) exceeded in Quadratic search.
-- Step size scaled by 0.795
Iteration 1 RMS(Cart)= 0.05721069 RMS(Int)= 0.02475720
Iteration 2 RMS(Cart)= 0.01946198 RMS(Int)= 0.00004784
Iteration 3 RMS(Cart)= 0.00004946 RMS(Int)= 0.00000000

0 NMtDT
0

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


ITry= 1 IFail=0 DXMaxC= 9.75D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D
+00 Rises=F
Variable
Old X
-DE/DX Delta X Delta X Delta X
New X
(Linear)
(Quad) (Total)
R1
2.19351 -0.03795 0.00000 -0.02222 -0.02222 2.17129
R2
2.00187 0.35067 0.00000 0.11939 0.11939 2.12126
R3
5.35475 0.00060 0.00000 0.00483 0.00483 5.35958
R4
1.91669 -0.08841 0.00000 -0.27423 -0.27423 1.64246
A1
2.03688 0.00149 0.00000 0.00486 0.00486 2.04173
A2
3.14196 -0.00029 0.00000 -0.00162 -0.00162 3.14034
A3
3.21120 -0.00015 0.00000 -0.00134 -0.00134 3.20986
A4
3.13864 0.00002 0.00000 0.00010 0.00010 3.13874
A5
3.33921 0.00000 0.00000 -0.00002 -0.00002 3.33919
Item
Value
Threshold Converged?
Maximum Force
0.350666
0.000450
NO
RMS
Force
0.121209
0.000300
NO
Maximum Displacement
0.097469
0.001800
NO
RMS
Displacement
0.074144
0.001200
NO
Predicted change in Energy=-4.414985D-02
Lowest energy point so far. Saving SCF results.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Leave Link 103 at Fri Oct 30 15:57:59 2015, MaxMem= 536870912 cpu:
.0
(Enter /apps/gaussian/g09/l202.exe)
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
-0.000475 -0.001668
0.002002
2
7
0
1.107204
0.005226
0.307270
3
8
0
-1.082968 -0.009130 -0.295004
4
1
0
3.840668
0.242163
1.025520
5
1
0
4.164808 -0.369632
1.550938
--------------------------------------------------------------------Distance matrix (angstroms):
1
2
3
4
5
1 N
0.000000
2 N
1.148995 0.000000
3 O
1.122523 2.271518 0.000000
4 H
3.982640 2.836167 5.103833 0.000000
5 H
4.459168 3.322073 5.574640 0.869152 0.000000
Stoichiometry
H2N2O
Framework group C1[X(H2N2O)]
Deg. of freedom
9
Full point group
C1
NOp 1
RotChk: IX=0 Diff= 8.45D-03
Largest Abelian subgroup
C1
NOp 1
Largest concise Abelian subgroup C1
NOp 1
Standard orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.311381 -0.005982 -0.003642
2
7
0
-0.837032 -0.039263 -0.018855
3
8
0
1.433287
0.027869
0.011817
4
1
0
-3.658658 -0.318559
0.046411

5
1
0
-4.128079
0.412315
0.016529
--------------------------------------------------------------------Rotational constants (GHZ): 1615.9124667
6.8841792
6.8566141
Leave Link 202 at Fri Oct 30 15:57:59 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l301.exe)
Standard basis: 6-31G(d) (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are
49 symmetry adapted cartesian basis functions of A symmetry.
There are
49 symmetry adapted basis functions of A symmetry.
49 basis functions,
92 primitive gaussians,
49 cartesian basis functio
ns
12 alpha electrons
12 beta electrons
nuclear repulsion energy
68.3921368781 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn=
0 IRanWt=
-1 IRanGd=
0 ICorTp=0 IEmpDi=141
NAtoms=
5 NActive=
5 NUniq=
5 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.
R6Disp: Grimme-D3(BJ) Dispersion energy=
-0.0026237733 Hartrees.
Nuclear repulsion after empirical dispersion term =
68.3895131048 Hartree
s.
Leave Link 301 at Fri Oct 30 15:57:59 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l302.exe)
NPDir=0 NMtPBC=
1 NCelOv=
1 NCel=
1 NClECP=
1 NCelD=
1
NCelK=
1 NCelE2=
1 NClLst=
1 CellRange=
0.0.
One-electron integrals computed using PRISM.
NBasis=
49 RedAO= T EigKep= 1.04D-03 NBF=
49
NBsUse=
49 1.00D-06 EigRej= -1.00D+00 NBFU=
49
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn=
0 IRanWt=
-1 IRanGd=
0 AccXCQ= 0
.00D+00.
Generated NRdTot=
0 NPtTot=
0 NUsed=
0 NTot=
32
NSgBfM=
49
49
49
49
49 MxSgAt=
5 MxSgA2=
5.
Leave Link 302 at Fri Oct 30 15:57:59 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Fri Oct 30 15:57:59 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l401.exe)
Initial guess from the checkpoint file: "/project/kinetics/fmutunga/vdw/Gau-73
36.chk"
B after Tr=
0.000000
0.000000
0.000000
Rot=
0.999991 -0.004153 -0.000126
0.000975 Ang= -0.49 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Generating alternative initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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.
Harris En= -185.817263304298
Leave Link 401 at Fri Oct 30 15:57:59 2015, MaxMem= 536870912 cpu:
0
.2
(Enter /apps/gaussian/g09/l502.exe)
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 ints in memory in canonical form, NReq=101679235.
IVT= 100059392 IEndB= 100059392 NGot= 536870912 MDV= 436060596
LenX= 436060596 LenY= 436057754
Requested convergence on RMS density matrix=1.00D-08 within**** cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on
energy=1.00D-06.
No special actions if energy rises.
FoFCou: FMM=F IPFlag=
0 FMFlag=
0 FMFlg1=
0
NFxFlg=
0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl=
600 IOpCl= 0 I1Cent=
0 NGrid=
0
NMat0=
1 NMatS0= 1225 NMatT0=
0 NMatD0=
1 NMtDS0=
0 NMtDT
0=
0
Symmetry not used in FoFCou.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E= -185.812378904769
DIIS: error= 1.47D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -185.812378904769
IErMin= 1 ErrMin= 1.47D-02
ErrMax= 1.47D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.55D-03 BMatP= 6.55D-03
IDIUse=3 WtCom= 8.53D-01 WtEn= 1.47D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff:
0.100D+01
Recover alternate guess density for next cycle.
RMSDP=5.51D-03 MaxDP=5.86D-02
OVMax= 0.00D+00
Cycle 2 Pass 0 IDiag 1:
E= -185.749250764035
Delta-E=
0.063128140734 Rises=F Damp=F
Switch densities from cycles 1 and 2 for lowest energy.
DIIS: error= 4.97D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 1 EnMin= -185.812378904769
IErMin= 1 ErrMin= 1.47D-02
ErrMax= 4.97D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.91D-02 BMatP= 6.55D-03
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.929D+00 0.709D-01
Coeff:
0.929D+00 0.709D-01
Gap=
0.325 Goal= None
Shift=
0.000
RMSDP=2.77D-03 MaxDP=3.27D-02 DE= 6.31D-02 OVMax= 8.02D-02
Cycle 3 Pass 0 IDiag 1:
E= -185.818813905810
Delta-E=
-0.069563141775 Rises=F Damp=F
DIIS: error= 6.04D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -185.818813905810
IErMin= 3 ErrMin= 6.04D-03
ErrMax= 6.04D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.89D-03 BMatP= 6.55D-03
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00

Coeff-Com: 0.229D+00 0.903D-01 0.681D+00


Coeff:
0.229D+00 0.903D-01 0.681D+00
Gap=
0.335 Goal= None
Shift=
0.000
RMSDP=1.37D-03 MaxDP=2.08D-02 DE=-6.96D-02 OVMax= 2.53D-02
Cycle 4 Pass 0 IDiag 1:
E= -185.817920111197
Delta-E=
0.000893794612 Rises=F Damp=F
DIIS: error= 8.88D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 3 EnMin= -185.818813905810
IErMin= 3 ErrMin= 6.04D-03
ErrMax= 8.88D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.48D-03 BMatP= 2.89D-03
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.412D-01 0.773D-01 0.555D+00 0.327D+00
Coeff:
0.412D-01 0.773D-01 0.555D+00 0.327D+00
Gap=
0.333 Goal= None
Shift=
0.000
RMSDP=9.38D-04 MaxDP=1.14D-02 DE= 8.94D-04 OVMax= 2.24D-02
Cycle 5 Pass 0 IDiag 1:
E= -185.820678279951
Delta-E=
-0.002758168753 Rises=F Damp=F
DIIS: error= 1.43D-03 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -185.820678279951
IErMin= 5 ErrMin= 1.43D-03
ErrMax= 1.43D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.78D-05 BMatP= 2.89D-03
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.781D-02 0.460D-02 0.923D-01 0.154D+00 0.757D+00
Coeff:
-0.781D-02 0.460D-02 0.923D-01 0.154D+00 0.757D+00
Gap=
0.333 Goal= None
Shift=
0.000
RMSDP=1.31D-04 MaxDP=2.02D-03 DE=-2.76D-03 OVMax= 3.23D-03
Cycle 6 Pass 0 IDiag 1:
E= -185.820754108742
Delta-E=
-0.000075828791 Rises=F Damp=F
DIIS: error= 9.75D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -185.820754108742
IErMin= 6 ErrMin= 9.75D-05
ErrMax= 9.75D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.04D-07 BMatP= 8.78D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.120D-02-0.888D-03 0.995D-02 0.226D-01 0.126D+00 0.843D+00
Coeff:
-0.120D-02-0.888D-03 0.995D-02 0.226D-01 0.126D+00 0.843D+00
Gap=
0.333 Goal= None
Shift=
0.000
RMSDP=1.19D-05 MaxDP=1.24D-04 DE=-7.58D-05 OVMax= 1.62D-04
Cycle 7 Pass 0 IDiag 1:
E= -185.820754336473
Delta-E=
-0.000000227731 Rises=F Damp=F
DIIS: error= 2.69D-05 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -185.820754336473
IErMin= 7 ErrMin= 2.69D-05
ErrMax= 2.69D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.01D-08 BMatP= 3.04D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.394D-03-0.236D-03 0.470D-03 0.164D-02 0.147D-01 0.259D+00
Coeff-Com: 0.725D+00
Coeff:
-0.394D-03-0.236D-03 0.470D-03 0.164D-02 0.147D-01 0.259D+00
Coeff:
0.725D+00
Gap=
0.333 Goal= None
Shift=
0.000
RMSDP=3.07D-06 MaxDP=4.41D-05 DE=-2.28D-07 OVMax= 4.54D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 8 Pass 1 IDiag 1:
E= -185.820751125603
Delta-E=
0.000003210870 Rises=F Damp=F
DIIS: error= 6.45D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -185.820751125603
IErMin= 1 ErrMin= 6.45D-06
ErrMax= 6.45D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.52D-09 BMatP= 2.52D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff:
0.100D+01

Gap=
0.333 Goal= None
Shift=
0.000
RMSDP=3.07D-06 MaxDP=4.41D-05 DE= 3.21D-06 OVMax= 4.26D-05
Cycle 9 Pass 1 IDiag 1:
E= -185.820751118964
Delta-E=
0.000000006638 Rises=F Damp=F
DIIS: error= 1.58D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 1 EnMin= -185.820751125603
IErMin= 1 ErrMin= 6.45D-06
ErrMax= 1.58D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.12D-08 BMatP= 2.52D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.703D+00 0.297D+00
Coeff:
0.703D+00 0.297D+00
Gap=
0.333 Goal= None
Shift=
0.000
RMSDP=1.81D-06 MaxDP=2.21D-05 DE= 6.64D-09 OVMax= 4.27D-05
Cycle 10 Pass 1 IDiag 1:
E= -185.820751127116
Delta-E=
-0.000000008152 Rises=F Damp=F
DIIS: error= 4.35D-06 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -185.820751127116
IErMin= 3 ErrMin= 4.35D-06
ErrMax= 4.35D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.15D-10 BMatP= 2.52D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.208D+00 0.215D+00 0.577D+00
Coeff:
0.208D+00 0.215D+00 0.577D+00
Gap=
0.333 Goal= None
Shift=
0.000
RMSDP=5.22D-07 MaxDP=6.91D-06 DE=-8.15D-09 OVMax= 1.16D-05
Cycle 11 Pass 1 IDiag 1:
E= -185.820751127713
Delta-E=
-0.000000000597 Rises=F Damp=F
DIIS: error= 2.39D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -185.820751127713
IErMin= 4 ErrMin= 2.39D-06
ErrMax= 2.39D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.17D-10 BMatP= 9.15D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.186D-01 0.994D-01 0.412D+00 0.470D+00
Coeff:
0.186D-01 0.994D-01 0.412D+00 0.470D+00
Gap=
0.333 Goal= None
Shift=
0.000
RMSDP=2.13D-07 MaxDP=3.43D-06 DE=-5.97D-10 OVMax= 3.56D-06
Cycle 12 Pass 1 IDiag 1:
E= -185.820751127869
Delta-E=
-0.000000000156 Rises=F Damp=F
DIIS: error= 1.88D-07 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -185.820751127869
IErMin= 5 ErrMin= 1.88D-07
ErrMax= 1.88D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.32D-12 BMatP= 2.17D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.615D-02 0.259D-01 0.127D+00 0.178D+00 0.676D+00
Coeff:
-0.615D-02 0.259D-01 0.127D+00 0.178D+00 0.676D+00
Gap=
0.333 Goal= None
Shift=
0.000
RMSDP=3.68D-08 MaxDP=3.69D-07 DE=-1.56D-10 OVMax= 2.99D-07
Cycle 13 Pass 1 IDiag 1:
E= -185.820751127870
Delta-E=
-0.000000000001 Rises=F Damp=F
DIIS: error= 1.88D-08 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -185.820751127870
IErMin= 6 ErrMin= 1.88D-08
ErrMax= 1.88D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.19D-14 BMatP= 2.32D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.184D-02 0.508D-02 0.273D-01 0.398D-01 0.194D+00 0.736D+00
Coeff:
-0.184D-02 0.508D-02 0.273D-01 0.398D-01 0.194D+00 0.736D+00
Gap=
0.333 Goal= None
Shift=
0.000
RMSDP=3.77D-09 MaxDP=6.78D-08 DE=-1.36D-12 OVMax= 5.27D-08
SCF Done: E(RB3LYP) = -185.820751128
A.U. after
NFock= 13 Conv=0.38D-08
-V/T= 2.0084

13 cycles

KE= 1.842809122580D+02 PE=-5.714217998651D+02 EE= 1.329306233744D+02


Leave Link 502 at Fri Oct 30 15:58:01 2015, MaxMem= 536870912 cpu:
1
.8
(Enter /apps/gaussian/g09/l701.exe)
Compute integral first derivatives.
... and contract with generalized density number 0.
R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient.
Leave Link 701 at Fri Oct 30 15:58:01 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Fri Oct 30 15:58:01 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l703.exe)
Compute integral first derivatives, UseDBF=F ICtDFT=
0.
Integral derivatives from FoFJK, PRISM(SPDF).
Calling FoFJK, ICntrl=
2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMat
S=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl=
2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf=
0 NMat= 1 IRICut=
1 DoRegI=T DoRafI=F ISym2E= 0.
FoFCou: FMM=F IPFlag=
0 FMFlag=
100000 FMFlg1=
800
NFxFlg=
0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl=
2127 IOpCl= 0 I1Cent=
0 NGrid=
0
NMat0=
1 NMatS0=
1 NMatT0=
0 NMatD0=
1 NMtDS0=
0 NMtDT
0=
0
Symmetry not used in FoFCou.
Leave Link 703 at Fri Oct 30 15:58:02 2015, MaxMem= 536870912 cpu:
0
.5
(Enter /apps/gaussian/g09/l716.exe)
Dipole
= 2.04017041D-01-6.81516193D-03 2.65835901D-03
***** Axes restored to original set *****
------------------------------------------------------------------Center
Atomic
Forces (Hartrees/Bohr)
Number
Number
X
Y
Z
------------------------------------------------------------------1
7
0.159152296
0.001028707
0.043848251
2
7
-0.023292828
0.000060322 -0.006652156
3
8
-0.136497924 -0.000939602 -0.037508107
4
1
0.022144402 -0.042331740
0.036262498
5
1
-0.021505946
0.042182312 -0.035950486
------------------------------------------------------------------Cartesian Forces: Max
0.159152296 RMS
0.060559076
Leave Link 716 at Fri Oct 30 15:58:02 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l103.exe)
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max
0.141560629 RMS
0.051777740
Search for a local minimum.
Step number 2 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
RMS Force = .51778D-01 SwitMx=.10000D-02 MixMth= 1
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points
1
2
DE= -5.02D-02 DEPred=-4.41D-02 R= 1.14D+00
TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01

Trust test= 1.14D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01


The second derivative matrix:
R1
R2
R3
R4
A1
R1
1.26175
R2
0.07571 1.98447
R3
0.00008 -0.00093 0.01385
R4
-0.01665 0.09525 0.00014 0.14844
A1
0.00036 -0.00287 0.00000 0.00057 0.15999
A2
0.00011 -0.00182 0.00000 0.00023 0.00000
A3
0.00000 -0.00008 0.00000 0.00001 0.00000
A4
0.00000 0.00001 0.00000 0.00000 0.00000
A5
0.00000 0.00000 0.00000 0.00000 0.00000
A2
A3
A4
A5
A2
0.05801
A3
0.00000 0.00230
A4
0.00000 0.00000 0.05801
A5
0.00000 0.00000 0.00000 0.00230
ITU= 1 0
Use linear search instead of GDIIS.
Eigenvalues --0.00230 0.00230 0.01385 0.05801 0.05801
Eigenvalues --0.14310 0.16002 1.25452 1.99701
RFO step: Lambda=-9.23142431D-03 EMin= 2.30000000D-03
Quartic linear search produced a step of 1.06924.
Iteration 1 RMS(Cart)= 0.05288535 RMS(Int)= 0.09708340
Iteration 2 RMS(Cart)= 0.05235881 RMS(Int)= 0.03044239
Iteration 3 RMS(Cart)= 0.02377631 RMS(Int)= 0.00008511
Iteration 4 RMS(Cart)= 0.00006559 RMS(Int)= 0.00000001
Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000
ITry= 1 IFail=0 DXMaxC= 1.75D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D
+00 Rises=F
Variable
Old X
-DE/DX Delta X Delta X Delta X
New X
(Linear)
(Quad) (Total)
R1
2.17129 -0.02352 -0.02376 -0.00752 -0.03128 2.14001
R2
2.12126 0.14156 0.12765 -0.03017 0.09748 2.21875
R3
5.35958 0.00068 0.00516 0.03771 0.04287 5.40245
R4
1.64246 -0.05944 -0.29322 -0.19795 -0.49117 1.15129
A1
2.04173 0.00122 0.00519 0.00625 0.01144 2.05318
A2
3.14034 0.00009 -0.00174 0.00669 0.00495 3.14528
A3
3.20986 -0.00013 -0.00143 -0.01230 -0.01373 3.19613
A4
3.13874 0.00001 0.00010 0.00006 0.00017 3.13891
A5
3.33919 0.00000 -0.00002 -0.00022 -0.00024 3.33896
Item
Value
Threshold Converged?
Maximum Force
0.141561
0.000450
NO
RMS
Force
0.051778
0.000300
NO
Maximum Displacement
0.175465
0.001800
NO
RMS
Displacement
0.122738
0.001200
NO
Predicted change in Energy=-2.086468D-02
Lowest energy point so far. Saving SCF results.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Leave Link 103 at Fri Oct 30 15:58:02 2015, MaxMem= 536870912 cpu:
.0
(Enter /apps/gaussian/g09/l202.exe)
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.034586 -0.005571
0.017348
2
7
0
1.122337 -0.007942
0.332342

3
8
0
-1.092377
0.000159 -0.311975
4
1
0
3.873318
0.157092
1.092538
5
1
0
4.091374 -0.276780
1.460473
--------------------------------------------------------------------Distance matrix (angstroms):
1
2
3
4
5
1 N
0.000000
2 N
1.132444 0.000000
3 O
1.174109 2.306549 0.000000
4 H
3.989782 2.858852 5.162888 0.000000
5 H
4.314358 3.187496 5.485393 0.609236 0.000000
Stoichiometry
H2N2O
Framework group C1[X(H2N2O)]
Deg. of freedom
9
Full point group
C1
NOp 1
RotChk: IX=0 Diff= 1.80D-02
Largest Abelian subgroup
C1
NOp 1
Largest concise Abelian subgroup C1
NOp 1
Standard orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.284238 -0.002057 -0.002507
2
7
0
-0.847980 -0.021927 -0.013264
3
8
0
1.458186
0.014223
0.008221
4
1
0
-3.698803 -0.231515
0.030467
5
1
0
-4.020487
0.285615
0.014166
--------------------------------------------------------------------Rotational constants (GHZ): 3384.9716760
6.8272491
6.8142923
Leave Link 202 at Fri Oct 30 15:58:02 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l301.exe)
Standard basis: 6-31G(d) (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are
49 symmetry adapted cartesian basis functions of A symmetry.
There are
49 symmetry adapted basis functions of A symmetry.
49 basis functions,
92 primitive gaussians,
49 cartesian basis functio
ns
12 alpha electrons
12 beta electrons
nuclear repulsion energy
67.6894955401 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn=
0 IRanWt=
-1 IRanGd=
0 ICorTp=0 IEmpDi=141
NAtoms=
5 NActive=
5 NUniq=
5 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.
R6Disp: Grimme-D3(BJ) Dispersion energy=
-0.0024151130 Hartrees.
Nuclear repulsion after empirical dispersion term =
67.6870804271 Hartree
s.
Leave Link 301 at Fri Oct 30 15:58:02 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l302.exe)
NPDir=0 NMtPBC=
1 NCelOv=
1 NCel=
1 NClECP=
1 NCelD=
1
NCelK=
1 NCelE2=
1 NClLst=
1 CellRange=
0.0.
One-electron integrals computed using PRISM.
NBasis=
49 RedAO= T EigKep= 1.08D-03 NBF=
49
NBsUse=
49 1.00D-06 EigRej= -1.00D+00 NBFU=
49

Precomputing XC quadrature grid using


IXCGrd= 4 IRadAn=
0 IRanWt=
-1 IRanGd=
0 AccXCQ= 0
.00D+00.
Generated NRdTot=
0 NPtTot=
0 NUsed=
0 NTot=
32
NSgBfM=
49
49
49
49
49 MxSgAt=
5 MxSgA2=
5.
Leave Link 302 at Fri Oct 30 15:58:02 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Fri Oct 30 15:58:02 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l401.exe)
Initial guess from the checkpoint file: "/project/kinetics/fmutunga/vdw/Gau-73
36.chk"
B after Tr=
0.000000
0.000000
0.000000
Rot=
0.999964 -0.008415 -0.000076
0.001062 Ang= -0.97 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Generating alternative initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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.
Harris En= -185.835577322261
Leave Link 401 at Fri Oct 30 15:58:03 2015, MaxMem= 536870912 cpu:
0
.2
(Enter /apps/gaussian/g09/l502.exe)
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 ints in memory in canonical form, NReq=101679235.
IVT= 100059392 IEndB= 100059392 NGot= 536870912 MDV= 436060596
LenX= 436060596 LenY= 436057754
Requested convergence on RMS density matrix=1.00D-08 within**** cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on
energy=1.00D-06.
No special actions if energy rises.
FoFCou: FMM=F IPFlag=
0 FMFlag=
0 FMFlg1=
0
NFxFlg=
0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl=
600 IOpCl= 0 I1Cent=
0 NGrid=
0
NMat0=
1 NMatS0= 1225 NMatT0=
0 NMatD0=
1 NMtDS0=
0 NMtDT
0=
0
Symmetry not used in FoFCou.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E= -185.805690067663
DIIS: error= 3.72D-02 at cycle

1 NSaved=

1.

NSaved= 1 IEnMin= 1 EnMin= -185.805690067663


IErMin= 1 ErrMin= 3.72D-02
ErrMax= 3.72D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.90D-03 BMatP= 9.90D-03
IDIUse=3 WtCom= 6.28D-01 WtEn= 3.72D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff:
0.100D+01
Recover alternate guess density for next cycle.
RMSDP=5.98D-03 MaxDP=6.28D-02
OVMax= 0.00D+00
Cycle 2 Pass 0 IDiag 1:
E= -185.745027817963
Delta-E=
0.060662249701 Rises=F Damp=F
Switch densities from cycles 1 and 2 for lowest energy.
DIIS: error= 4.71D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 1 EnMin= -185.805690067663
IErMin= 1 ErrMin= 3.72D-02
ErrMax= 4.71D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.01D-01 BMatP= 9.90D-03
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.877D+00 0.123D+00
Coeff:
0.877D+00 0.123D+00
Gap=
0.316 Goal= None
Shift=
0.000
RMSDP=3.01D-03 MaxDP=3.67D-02 DE= 6.07D-02 OVMax= 9.07D-02
Cycle 3 Pass 0 IDiag 1:
E= -185.816290941281
Delta-E=
-0.071263123318 Rises=F Damp=F
DIIS: error= 1.04D-02 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -185.816290941281
IErMin= 3 ErrMin= 1.04D-02
ErrMax= 1.04D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.46D-03 BMatP= 9.90D-03
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.225D+00 0.149D+00 0.627D+00
Coeff:
0.225D+00 0.149D+00 0.627D+00
Gap=
0.331 Goal= None
Shift=
0.000
RMSDP=1.31D-03 MaxDP=1.84D-02 DE=-7.13D-02 OVMax= 1.98D-02
Cycle 4 Pass 0 IDiag 1:
E= -185.819761687294
Delta-E=
-0.003470746013 Rises=F Damp=F
DIIS: error= 6.01D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -185.819761687294
IErMin= 4 ErrMin= 6.01D-03
ErrMax= 6.01D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.35D-03 BMatP= 6.46D-03
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.104D+00 0.977D-01 0.432D+00 0.366D+00
Coeff:
0.104D+00 0.977D-01 0.432D+00 0.366D+00
Gap=
0.327 Goal= None
Shift=
0.000
RMSDP=7.45D-04 MaxDP=9.10D-03 DE=-3.47D-03 OVMax= 1.79D-02
Cycle 5 Pass 0 IDiag 1:
E= -185.820574407227
Delta-E=
-0.000812719933 Rises=F Damp=F
DIIS: error= 2.61D-03 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -185.820574407227
IErMin= 5 ErrMin= 2.61D-03
ErrMax= 2.61D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.49D-04 BMatP= 1.35D-03
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.331D-02 0.369D-02 0.702D-01 0.325D+00 0.598D+00
Coeff:
0.331D-02 0.369D-02 0.702D-01 0.325D+00 0.598D+00
Gap=
0.328 Goal= None
Shift=
0.000
RMSDP=2.55D-04 MaxDP=3.39D-03 DE=-8.13D-04 OVMax= 6.28D-03
Cycle 6 Pass 0 IDiag 1:
E= -185.820863007271
Delta-E=
-0.000288600044 Rises=F Damp=F
DIIS: error= 1.46D-04 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -185.820863007271
IErMin= 6 ErrMin= 1.46D-04
ErrMax= 1.46D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.73D-07 BMatP= 3.49D-04
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00

Coeff-Com: -0.243D-02-0.101D-02 0.732D-02 0.665D-01 0.139D+00 0.790D+00


Coeff:
-0.243D-02-0.101D-02 0.732D-02 0.665D-01 0.139D+00 0.790D+00
Gap=
0.328 Goal= None
Shift=
0.000
RMSDP=1.91D-05 MaxDP=2.33D-04 DE=-2.89D-04 OVMax= 2.45D-04
Cycle 7 Pass 0 IDiag 1:
E= -185.820863602419
Delta-E=
-0.000000595148 Rises=F Damp=F
DIIS: error= 3.62D-05 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -185.820863602419
IErMin= 7 ErrMin= 3.62D-05
ErrMax= 3.62D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.55D-08 BMatP= 7.73D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.703D-03-0.449D-03 0.277D-03 0.548D-02 0.173D-01 0.236D+00
Coeff-Com: 0.742D+00
Coeff:
-0.703D-03-0.449D-03 0.277D-03 0.548D-02 0.173D-01 0.236D+00
Coeff:
0.742D+00
Gap=
0.328 Goal= None
Shift=
0.000
RMSDP=5.42D-06 MaxDP=5.61D-05 DE=-5.95D-07 OVMax= 6.38D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 8 Pass 1 IDiag 1:
E= -185.820854384445
Delta-E=
0.000009217974 Rises=F Damp=F
DIIS: error= 5.27D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -185.820854384445
IErMin= 1 ErrMin= 5.27D-06
ErrMax= 5.27D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.69D-09 BMatP= 2.69D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff:
0.100D+01
Gap=
0.328 Goal= None
Shift=
0.000
RMSDP=5.42D-06 MaxDP=5.61D-05 DE= 9.22D-06 OVMax= 3.60D-05
Cycle 9 Pass 1 IDiag 1:
E= -185.820854380252
Delta-E=
0.000000004193 Rises=F Damp=F
DIIS: error= 1.24D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 1 EnMin= -185.820854384445
IErMin= 1 ErrMin= 5.27D-06
ErrMax= 1.24D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.08D-09 BMatP= 2.69D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.657D+00 0.343D+00
Coeff:
0.657D+00 0.343D+00
Gap=
0.328 Goal= None
Shift=
0.000
RMSDP=1.75D-06 MaxDP=2.20D-05 DE= 4.19D-09 OVMax= 4.22D-05
Cycle 10 Pass 1 IDiag 1:
E= -185.820854385087
Delta-E=
-0.000000004835 Rises=F Damp=F
DIIS: error= 6.45D-06 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -185.820854385087
IErMin= 1 ErrMin= 5.27D-06
ErrMax= 6.45D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.79D-09 BMatP= 2.69D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.204D+00 0.299D+00 0.497D+00
Coeff:
0.204D+00 0.299D+00 0.497D+00
Gap=
0.328 Goal= None
Shift=
0.000
RMSDP=6.48D-07 MaxDP=9.42D-06 DE=-4.84D-09 OVMax= 1.51D-05
Cycle 11 Pass 1 IDiag 1:
E= -185.820854386601
Delta-E=
-0.000000001514 Rises=F Damp=F
DIIS: error= 5.46D-07 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -185.820854386601
IErMin= 4 ErrMin= 5.46D-07
ErrMax= 5.46D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.25D-11 BMatP= 1.79D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.134D-01 0.729D-01 0.178D+00 0.735D+00
Coeff:
0.134D-01 0.729D-01 0.178D+00 0.735D+00

Gap=
0.328 Goal= None
Shift=
0.000
RMSDP=1.01D-07 MaxDP=1.29D-06 DE=-1.51D-09 OVMax= 1.40D-06
Cycle 12 Pass 1 IDiag 1:
E= -185.820854386611
Delta-E=
-0.000000000010 Rises=F Damp=F
DIIS: error= 4.56D-07 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -185.820854386611
IErMin= 5 ErrMin= 4.56D-07
ErrMax= 4.56D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.87D-12 BMatP= 2.25D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.185D-02 0.297D-01 0.861D-01 0.475D+00 0.412D+00
Coeff:
-0.185D-02 0.297D-01 0.861D-01 0.475D+00 0.412D+00
Gap=
0.328 Goal= None
Shift=
0.000
RMSDP=3.85D-08 MaxDP=6.17D-07 DE=-9.95D-12 OVMax= 8.19D-07
Cycle 13 Pass 1 IDiag 1:
E= -185.820854386619
Delta-E=
-0.000000000008 Rises=F Damp=F
DIIS: error= 3.94D-08 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -185.820854386619
IErMin= 6 ErrMin= 3.94D-08
ErrMax= 3.94D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.42D-14 BMatP= 8.87D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.221D-02 0.467D-02 0.158D-01 0.107D+00 0.148D+00 0.728D+00
Coeff:
-0.221D-02 0.467D-02 0.158D-01 0.107D+00 0.148D+00 0.728D+00
Gap=
0.328 Goal= None
Shift=
0.000
RMSDP=5.59D-09 MaxDP=9.07D-08 DE=-8.10D-12 OVMax= 6.68D-08
SCF Done: E(RB3LYP) = -185.820854387
A.U. after 13 cycles
NFock= 13 Conv=0.56D-08
-V/T= 2.0079
KE= 1.843721580762D+02 PE=-5.700688883997D+02 EE= 1.321887955098D+02
Leave Link 502 at Fri Oct 30 15:58:05 2015, MaxMem= 536870912 cpu:
1
.8
(Enter /apps/gaussian/g09/l701.exe)
Compute integral first derivatives.
... and contract with generalized density number 0.
R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient.
Leave Link 701 at Fri Oct 30 15:58:05 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Fri Oct 30 15:58:05 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l703.exe)
Compute integral first derivatives, UseDBF=F ICtDFT=
0.
Integral derivatives from FoFJK, PRISM(SPDF).
Calling FoFJK, ICntrl=
2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMat
S=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl=
2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf=
0 NMat= 1 IRICut=
1 DoRegI=T DoRafI=F ISym2E= 0.
FoFCou: FMM=F IPFlag=
0 FMFlag=
100000 FMFlg1=
800
NFxFlg=
0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl=
2127 IOpCl= 0 I1Cent=
0 NGrid=
0
NMat0=
1 NMatS0=
1 NMatT0=
0 NMatD0=
1 NMtDS0=
0 NMtDT
0=
0
Symmetry not used in FoFCou.
Leave Link 703 at Fri Oct 30 15:58:05 2015, MaxMem= 536870912 cpu:
0
.5
(Enter /apps/gaussian/g09/l716.exe)
Dipole
= 4.41270875D-02-4.28869756D-03 5.60781124D-04
***** Axes restored to original set *****
-------------------------------------------------------------------

Center
Atomic
Forces (Hartrees/Bohr)
Number
Number
X
Y
Z
------------------------------------------------------------------1
7
0.022711357
0.000295551
0.006261023
2
7
0.006259685 -0.000117760
0.001914468
3
8
-0.029560126 -0.000078709 -0.008432315
4
1
-0.054337387
0.107622209 -0.091346079
5
1
0.054926470 -0.107721290
0.091602904
------------------------------------------------------------------Cartesian Forces: Max
0.107721290 RMS
0.056234005
Leave Link 716 at Fri Oct 30 15:58:05 2015, MaxMem= 536870912 cpu:
.0
(Enter /apps/gaussian/g09/l103.exe)

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max
0.151695919 RMS
0.051650070
Search for a local minimum.
Step number 3 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
RMS Force = .51650D-01 SwitMx=.10000D-02 MixMth= 1
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points
2
3
DE= -1.03D-04 DEPred=-2.09D-02 R= 4.95D-03
Trust test= 4.95D-03 RLast= 5.04D-01 DXMaxT set to 2.52D-01
The second derivative matrix:
R1
R2
R3
R4
A1
R1
1.25745
R2
0.12146 1.63695
R3
0.00029 -0.00223 0.01385
R4
0.00660 0.09117 0.00064 0.44763
A1
0.00091 -0.00644 -0.00001 0.00155 0.15996
A2
-0.00010 -0.00107 0.00000 -0.00116 0.00000
A3
-0.00001 0.00002 0.00000 0.00004 0.00000
A4
0.00000 -0.00002 0.00000 0.00000 0.00000
A5
0.00000 0.00000 0.00000 0.00000 0.00000
A2
A3
A4
A5
A2
0.05802
A3
0.00000 0.00230
A4
0.00000 0.00000 0.05801
A5
0.00000 0.00000 0.00000 0.00230
ITU= -1 1 0
Use linear search instead of GDIIS.
Eigenvalues --0.00230 0.00230 0.01384 0.05801 0.05802
Eigenvalues --0.15991 0.44069 1.22238 1.67900
RFO step: Lambda=-6.37414234D-03 EMin= 2.29998088D-03
Quartic linear search produced a step of -0.43816.
Maximum step size ( 0.252) exceeded in Quadratic search.
-- Step size scaled by 0.951
Iteration 1 RMS(Cart)= 0.13927120 RMS(Int)= 0.01567743
Iteration 2 RMS(Cart)= 0.01244457 RMS(Int)= 0.00003339
Iteration 3 RMS(Cart)= 0.00003219 RMS(Int)= 0.00000000
Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
ITry= 1 IFail=0 DXMaxC= 1.97D-01 DCOld= 1.00D+10 DXMaxT= 2.52D-01 DXLimC= 3.00D
+00 Rises=F
Variable
Old X
-DE/DX Delta X Delta X Delta X
New X
(Linear)
(Quad) (Total)
R1
2.14001 0.00718 0.01370 -0.01171 0.00200 2.14200

R2
R3
R4
A1
A2
A3
A4
A5

2.21875 0.03074 -0.04271 0.05022 0.00751 2.22626


5.40245 0.00063 -0.01878 0.20317 0.18438 5.58683
1.15129 0.15170 0.21521 0.02824 0.24345 1.39474
2.05318 0.00081 -0.00501 0.01287 0.00786 2.06103
3.14528 -0.00067 -0.00217 0.00243 0.00026 3.14555
3.19613 -0.00008 0.00602 -0.13685 -0.13083 3.06529
3.13891 0.00000 -0.00007 0.00031 0.00024 3.13914
3.33896 0.00000 0.00010 -0.00235 -0.00224 3.33671
Item
Value
Threshold Converged?
Maximum Force
0.151696
0.000450
NO
RMS
Force
0.051650
0.000300
NO
Maximum Displacement
0.197014
0.001800
NO
RMS
Displacement
0.145944
0.001200
NO
Predicted change in Energy=-2.353649D-02
Lowest energy point so far. Saving SCF results.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
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(Enter /apps/gaussian/g09/l202.exe)
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
-0.006637
0.009723 -0.011797
2
7
0
1.098811
0.082266
0.228087
3
8
0
-1.155175 -0.061986 -0.263990
4
1
0
3.924382
0.182644
1.092097
5
1
0
4.167855 -0.345689
1.546330
--------------------------------------------------------------------Distance matrix (angstroms):
1
2
3
4
5
1 N
0.000000
2 N
1.133500 0.000000
3 O
1.178084 2.311580 0.000000
4 H
4.086733 2.956423 5.263146 0.000000
5 H
4.469951 3.367483 5.629600 0.738067 0.000000
Stoichiometry
H2N2O
Framework group C1[X(H2N2O)]
Deg. of freedom
9
Full point group
C1
NOp 1
RotChk: IX=0 Diff= 1.84D-01
Largest Abelian subgroup
C1
NOp 1
Largest concise Abelian subgroup C1
NOp 1
Standard orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.293170 -0.020486 -0.003325
2
7
0
-0.836067 -0.117940 -0.015494
3
8
0
1.467213
0.076142
0.009726
4
1
0
-3.791108 -0.140398
0.072071
5
1
0
-4.146320
0.500249 -0.018140
--------------------------------------------------------------------Rotational constants (GHZ):
937.4882891
6.6554341
6.6101753
Leave Link 202 at Fri Oct 30 15:58:05 2015, MaxMem= 536870912 cpu:
.0
(Enter /apps/gaussian/g09/l301.exe)

Standard basis: 6-31G(d) (6D, 7F)


Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are
49 symmetry adapted cartesian basis functions of A symmetry.
There are
49 symmetry adapted basis functions of A symmetry.
49 basis functions,
92 primitive gaussians,
49 cartesian basis functio
ns
12 alpha electrons
12 beta electrons
nuclear repulsion energy
67.2112437514 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn=
0 IRanWt=
-1 IRanGd=
0 ICorTp=0 IEmpDi=141
NAtoms=
5 NActive=
5 NUniq=
5 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.
R6Disp: Grimme-D3(BJ) Dispersion energy=
-0.0023568089 Hartrees.
Nuclear repulsion after empirical dispersion term =
67.2088869425 Hartree
s.
Leave Link 301 at Fri Oct 30 15:58:05 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l302.exe)
NPDir=0 NMtPBC=
1 NCelOv=
1 NCel=
1 NClECP=
1 NCelD=
1
NCelK=
1 NCelE2=
1 NClLst=
1 CellRange=
0.0.
One-electron integrals computed using PRISM.
NBasis=
49 RedAO= T EigKep= 1.10D-03 NBF=
49
NBsUse=
49 1.00D-06 EigRej= -1.00D+00 NBFU=
49
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn=
0 IRanWt=
-1 IRanGd=
0 AccXCQ= 0
.00D+00.
Generated NRdTot=
0 NPtTot=
0 NUsed=
0 NTot=
32
NSgBfM=
49
49
49
49
49 MxSgAt=
5 MxSgA2=
5.
Leave Link 302 at Fri Oct 30 15:58:05 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Fri Oct 30 15:58:06 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l401.exe)
Initial guess from the checkpoint file: "/project/kinetics/fmutunga/vdw/Gau-73
36.chk"
B after Tr=
0.000000
0.000000
0.000000
Rot=
0.995977
0.089603
0.000131 -0.000661 Ang= 10.28 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Generating alternative initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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.


Harris En= -185.841715280657
Leave Link 401 at Fri Oct 30 15:58:06 2015, MaxMem= 536870912 cpu:
0
.2
(Enter /apps/gaussian/g09/l502.exe)
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 ints in memory in canonical form, NReq=101679235.
IVT= 100059392 IEndB= 100059392 NGot= 536870912 MDV= 436060596
LenX= 436060596 LenY= 436057754
Requested convergence on RMS density matrix=1.00D-08 within**** cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on
energy=1.00D-06.
No special actions if energy rises.
FoFCou: FMM=F IPFlag=
0 FMFlag=
0 FMFlg1=
0
NFxFlg=
0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl=
600 IOpCl= 0 I1Cent=
0 NGrid=
0
NMat0=
1 NMatS0= 1225 NMatT0=
0 NMatD0=
1 NMtDS0=
0 NMtDT
0=
0
Symmetry not used in FoFCou.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E= -185.827589180253
DIIS: error= 1.88D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -185.827589180253
IErMin= 1 ErrMin= 1.88D-02
ErrMax= 1.88D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.35D-03 BMatP= 6.35D-03
IDIUse=3 WtCom= 8.12D-01 WtEn= 1.88D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff:
0.100D+01
Recover alternate guess density for next cycle.
RMSDP=5.24D-03 MaxDP=5.62D-02
OVMax= 0.00D+00
Cycle 2 Pass 0 IDiag 1:
E= -185.765081284243
Delta-E=
0.062507896010 Rises=F Damp=F
Switch densities from cycles 1 and 2 for lowest energy.
DIIS: error= 4.99D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 1 EnMin= -185.827589180253
IErMin= 1 ErrMin= 1.88D-02
ErrMax= 4.99D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.92D-02 BMatP= 6.35D-03
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.963D+00 0.370D-01
Coeff:
0.963D+00 0.370D-01
Gap=
0.321 Goal= None
Shift=
0.000
RMSDP=2.32D-03 MaxDP=2.14D-02 DE= 6.25D-02 OVMax= 7.76D-02
Cycle 3 Pass 0 IDiag 1:
E= -185.837055024658
Delta-E=
-0.071973740415 Rises=F Damp=F
DIIS: error= 3.57D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -185.837055024658
IErMin= 3 ErrMin= 3.57D-03
ErrMax= 3.57D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.15D-04 BMatP= 6.35D-03
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.158D-01 0.687D-01 0.947D+00
Coeff:
-0.158D-01 0.687D-01 0.947D+00
Gap=
0.327 Goal= None
Shift=
0.000
RMSDP=4.00D-04 MaxDP=4.46D-03 DE=-7.20D-02 OVMax= 6.33D-03
Cycle

4 Pass 0 IDiag 1:

E= -185.837554278206
Delta-E=
-0.000499253548 Rises=F Damp=F
DIIS: error= 3.37D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -185.837554278206
IErMin= 4 ErrMin= 3.37D-04
ErrMax= 3.37D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.63D-06 BMatP= 6.15D-04
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.741D-02 0.571D-02 0.141D+00 0.861D+00
Coeff:
-0.741D-02 0.571D-02 0.141D+00 0.861D+00
Gap=
0.327 Goal= None
Shift=
0.000
RMSDP=5.66D-05 MaxDP=5.91D-04 DE=-4.99D-04 OVMax= 1.05D-03
Cycle 5 Pass 0 IDiag 1:
E= -185.837559992339
Delta-E=
-0.000005714133 Rises=F Damp=F
DIIS: error= 1.45D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -185.837559992339
IErMin= 5 ErrMin= 1.45D-04
ErrMax= 1.45D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.07D-06 BMatP= 7.63D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.309D-02 0.964D-03 0.343D-01 0.344D+00 0.624D+00
Coeff:
-0.309D-02 0.964D-03 0.343D-01 0.344D+00 0.624D+00
Gap=
0.327 Goal= None
Shift=
0.000
RMSDP=3.19D-05 MaxDP=4.09D-04 DE=-5.71D-06 OVMax= 7.53D-04
Cycle 6 Pass 0 IDiag 1:
E= -185.837559224289
Delta-E=
0.000000768050 Rises=F Damp=F
DIIS: error= 2.11D-04 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 5 EnMin= -185.837559992339
IErMin= 5 ErrMin= 1.45D-04
ErrMax= 2.11D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.02D-06 BMatP= 1.07D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.170D-02 0.778D-06 0.701D-02 0.163D+00 0.538D+00 0.294D+00
Coeff:
-0.170D-02 0.778D-06 0.701D-02 0.163D+00 0.538D+00 0.294D+00
Gap=
0.327 Goal= None
Shift=
0.000
RMSDP=2.00D-05 MaxDP=2.35D-04 DE= 7.68D-07 OVMax= 4.84D-04
Cycle 7 Pass 0 IDiag 1:
E= -185.837560879062
Delta-E=
-0.000001654773 Rises=F Damp=F
DIIS: error= 1.42D-05 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -185.837560879062
IErMin= 7 ErrMin= 1.42D-05
ErrMax= 1.42D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.07D-09 BMatP= 1.07D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.291D-03-0.199D-03-0.967D-03 0.286D-01 0.141D+00 0.952D-01
Coeff-Com: 0.736D+00
Coeff:
-0.291D-03-0.199D-03-0.967D-03 0.286D-01 0.141D+00 0.952D-01
Coeff:
0.736D+00
Gap=
0.327 Goal= None
Shift=
0.000
RMSDP=1.87D-06 MaxDP=1.85D-05 DE=-1.65D-06 OVMax= 1.96D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 8 Pass 1 IDiag 1:
E= -185.837552924750
Delta-E=
0.000007954312 Rises=F Damp=F
DIIS: error= 8.08D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -185.837552924750
IErMin= 1 ErrMin= 8.08D-06
ErrMax= 8.08D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.83D-09 BMatP= 2.83D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff:
0.100D+01
Gap=
0.327 Goal= None
Shift=
0.000
RMSDP=1.87D-06 MaxDP=1.85D-05 DE= 7.95D-06 OVMax= 2.38D-05
Cycle 9 Pass 1 IDiag 1:
E= -185.837552927514
Delta-E=
-0.000000002763 Rises=F Damp=F
DIIS: error= 2.38D-06 at cycle 2 NSaved= 2.

NSaved= 2 IEnMin= 2 EnMin= -185.837552927514


IErMin= 2 ErrMin= 2.38D-06
ErrMax= 2.38D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.59D-10 BMatP= 2.83D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.113D+00 0.887D+00
Coeff:
0.113D+00 0.887D+00
Gap=
0.327 Goal= None
Shift=
0.000
RMSDP=6.16D-07 MaxDP=1.35D-05 DE=-2.76D-09 OVMax= 7.59D-06
Cycle 10 Pass 1 IDiag 1:
E= -185.837552927503
Delta-E=
0.000000000010 Rises=F Damp=F
DIIS: error= 2.44D-06 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin= -185.837552927514
IErMin= 2 ErrMin= 2.38D-06
ErrMax= 2.44D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.94D-10 BMatP= 2.59D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.163D-01 0.514D+00 0.470D+00
Coeff:
0.163D-01 0.514D+00 0.470D+00
Gap=
0.327 Goal= None
Shift=
0.000
RMSDP=4.10D-07 MaxDP=4.58D-06 DE= 1.03D-11 OVMax= 8.36D-06
Cycle 11 Pass 1 IDiag 1:
E= -185.837552927623
Delta-E=
-0.000000000120 Rises=F Damp=F
DIIS: error= 1.82D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -185.837552927623
IErMin= 4 ErrMin= 1.82D-06
ErrMax= 1.82D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.60D-10 BMatP= 2.59D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.100D-01 0.267D+00 0.383D+00 0.360D+00
Coeff:
-0.100D-01 0.267D+00 0.383D+00 0.360D+00
Gap=
0.327 Goal= None
Shift=
0.000
RMSDP=2.04D-07 MaxDP=2.67D-06 DE=-1.20D-10 OVMax= 4.79D-06
Cycle 12 Pass 1 IDiag 1:
E= -185.837552927740
Delta-E=
-0.000000000116 Rises=F Damp=F
DIIS: error= 5.00D-07 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -185.837552927740
IErMin= 5 ErrMin= 5.00D-07
ErrMax= 5.00D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.22D-11 BMatP= 1.60D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.713D-02 0.155D+00 0.241D+00 0.266D+00 0.345D+00
Coeff:
-0.713D-02 0.155D+00 0.241D+00 0.266D+00 0.345D+00
Gap=
0.327 Goal= None
Shift=
0.000
RMSDP=4.42D-08 MaxDP=6.68D-07 DE=-1.16D-10 OVMax= 8.59D-07
Cycle 13 Pass 1 IDiag 1:
E= -185.837552927749
Delta-E=
-0.000000000009 Rises=F Damp=F
DIIS: error= 2.62D-08 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -185.837552927749
IErMin= 6 ErrMin= 2.62D-08
ErrMax= 2.62D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.87D-14 BMatP= 1.22D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.141D-02 0.167D-01 0.282D-01 0.408D-01 0.859D-01 0.830D+00
Coeff:
-0.141D-02 0.167D-01 0.282D-01 0.408D-01 0.859D-01 0.830D+00
Gap=
0.327 Goal= None
Shift=
0.000
RMSDP=4.83D-09 MaxDP=7.75D-08 DE=-9.21D-12 OVMax= 6.46D-08
SCF Done: E(RB3LYP) = -185.837552928
A.U. after 13 cycles
NFock= 13 Conv=0.48D-08
-V/T= 2.0088
KE= 1.842139277296D+02 PE=-5.690797977285D+02 EE= 1.318194301286D+02
Leave Link 502 at Fri Oct 30 15:58:08 2015, MaxMem= 536870912 cpu:
.8
(Enter /apps/gaussian/g09/l701.exe)
Compute integral first derivatives.
... and contract with generalized density number 0.

R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient.


Leave Link 701 at Fri Oct 30 15:58:08 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Fri Oct 30 15:58:08 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l703.exe)
Compute integral first derivatives, UseDBF=F ICtDFT=
0.
Integral derivatives from FoFJK, PRISM(SPDF).
Calling FoFJK, ICntrl=
2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMat
S=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl=
2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf=
0 NMat= 1 IRICut=
1 DoRegI=T DoRafI=F ISym2E= 0.
FoFCou: FMM=F IPFlag=
0 FMFlag=
100000 FMFlg1=
800
NFxFlg=
0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl=
2127 IOpCl= 0 I1Cent=
0 NGrid=
0
NMat0=
1 NMatS0=
1 NMatT0=
0 NMatD0=
1 NMtDS0=
0 NMtDT
0=
0
Symmetry not used in FoFCou.
Leave Link 703 at Fri Oct 30 15:58:08 2015, MaxMem= 536870912 cpu:
0
.5
(Enter /apps/gaussian/g09/l716.exe)
Dipole
= 3.62504608D-02-4.87101987D-03 1.21054070D-03
***** Axes restored to original set *****
------------------------------------------------------------------Center
Atomic
Forces (Hartrees/Bohr)
Number
Number
X
Y
Z
------------------------------------------------------------------1
7
0.019197208
0.001675058
0.003830731
2
7
0.003501420
0.000144106
0.000819697
3
8
-0.023019070 -0.001701514 -0.004841464
4
1
-0.001282742
0.002088057 -0.001906080
5
1
0.001603184 -0.002205707
0.002097117
------------------------------------------------------------------Cartesian Forces: Max
0.023019070 RMS
0.008069077
Leave Link 716 at Fri Oct 30 15:58:08 2015, MaxMem= 536870912 cpu:
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(Enter /apps/gaussian/g09/l103.exe)
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max
0.023581736 RMS
0.008058473
Search for a local minimum.
Step number 4 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
RMS Force = .80585D-02 SwitMx=.10000D-02 MixMth= 1
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points
2
3
4
DE= -1.67D-02 DEPred=-2.35D-02 R= 7.09D-01
TightC=F SS= 1.41D+00 RLast= 3.32D-01 DXNew= 4.2426D-01 9.9730D-01
Trust test= 7.09D-01 RLast= 3.32D-01 DXMaxT set to 4.24D-01
The second derivative matrix:
R1
R2
R3
R4
A1
R1
1.26720
R2
0.08691 1.47778
R3
0.00083 -0.02057 0.01293

R4
A1
A2
A3
A4
A5
A2
A3
A4
A5

-0.00049 0.00054 -0.00797 0.61598


0.00117 -0.01756 -0.00059 -0.00386
-0.00050 0.00176 0.00006 0.00017
-0.00011 0.00244 0.00011 0.00128
0.00002 -0.00020 -0.00001 -0.00011
0.00000 0.00006 0.00000 0.00003
A2
A3
A4
A5
0.05803
-0.00001 0.00229
0.00000 0.00000 0.05801
0.00000 0.00000 0.00000 0.00230

0.15960
0.00004
0.00007
0.00000
0.00000

ITU= 1 -1 1 0
Use linear search instead of GDIIS.
Eigenvalues --0.00228 0.00230 0.01253 0.05801 0.05803
Eigenvalues --0.15933 0.61612 1.23606 1.50946
RFO step: Lambda=-1.00993548D-03 EMin= 2.27731215D-03
Quartic linear search produced a step of 0.05096.
Iteration 1 RMS(Cart)= 0.14730143 RMS(Int)= 0.04902271
Iteration 2 RMS(Cart)= 0.11527747 RMS(Int)= 0.00549992
Iteration 3 RMS(Cart)= 0.00776856 RMS(Int)= 0.00000141
Iteration 4 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000000
Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
ITry= 1 IFail=0 DXMaxC= 4.08D-01 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D
+00 Rises=F
Variable
Old X
-DE/DX Delta X Delta X Delta X
New X
(Linear)
(Quad) (Total)
R1
2.14200 0.00394 0.00010 0.00160 0.00170 2.14371
R2
2.22626 0.02358 0.00038 0.01827 0.01865 2.24491
R3
5.58683 0.00036 0.00940 0.14266 0.15205 5.73888
R4
1.39474 0.00340 0.01241 -0.00153 0.01088 1.40562
A1
2.06103 0.00074 0.00040 0.00756 0.00796 2.06899
A2
3.14555 -0.00075 0.00001 -0.01340 -0.01338 3.13216
A3
3.06529 -0.00014 -0.00667 -0.32678 -0.33344 2.73185
A4
3.13914 0.00002 0.00001 0.00044 0.00045 3.13959
A5
3.33671 0.00000 -0.00011 -0.00635 -0.00646 3.33025
Item
Value
Threshold Converged?
Maximum Force
0.023582
0.000450
NO
RMS
Force
0.008058
0.000300
NO
Maximum Displacement
0.407950
0.001800
NO
RMS
Displacement
0.248146
0.001200
NO
Predicted change in Energy=-1.153060D-04
Lowest energy point so far. Saving SCF results.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Leave Link 103 at Fri Oct 30 15:58:08 2015, MaxMem= 536870912 cpu:
.0
(Enter /apps/gaussian/g09/l202.exe)
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.011207
0.047085 -0.046880
2
7
0
1.117817
0.289555
0.012209
3
8
0
-1.146598 -0.213539 -0.099785
4
1
0
3.939028
0.147219
1.127190
5
1
0
4.107783 -0.403362
1.597993
--------------------------------------------------------------------Distance matrix (angstroms):
1
2
3
4
5

1 N
0.000000
2 N
1.134402 0.000000
3 O
1.187955 2.322331 0.000000
4 H
4.100761 3.036886 5.243969 0.000000
5 H
4.437391 3.454669 5.525124 0.743824 0.000000
Stoichiometry
H2N2O
Framework group C1[X(H2N2O)]
Deg. of freedom
9
Full point group
C1
NOp 1
RotChk: IX=0 Diff= 1.26D-01
Largest Abelian subgroup
C1
NOp 1
Largest concise Abelian subgroup C1
NOp 1
Standard orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.288629 -0.069810 -0.001888
2
7
0
-0.813850 -0.336979 -0.007243
3
8
0
1.440457
0.220855
0.004642
4
1
0
-3.803007
0.193429
0.072023
5
1
0
-4.044105
0.887255 -0.045242
--------------------------------------------------------------------Rotational constants (GHZ):
170.2207615
6.8603839
6.5960059
Leave Link 202 at Fri Oct 30 15:58:08 2015, MaxMem= 536870912 cpu:
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(Enter /apps/gaussian/g09/l301.exe)
Standard basis: 6-31G(d) (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are
49 symmetry adapted cartesian basis functions of A symmetry.
There are
49 symmetry adapted basis functions of A symmetry.
49 basis functions,
92 primitive gaussians,
49 cartesian basis functio
ns
12 alpha electrons
12 beta electrons
nuclear repulsion energy
66.8783449114 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn=
0 IRanWt=
-1 IRanGd=
0 ICorTp=0 IEmpDi=141
NAtoms=
5 NActive=
5 NUniq=
5 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.
R6Disp: Grimme-D3(BJ) Dispersion energy=
-0.0023295272 Hartrees.
Nuclear repulsion after empirical dispersion term =
66.8760153842 Hartree
s.
Leave Link 301 at Fri Oct 30 15:58:08 2015, MaxMem= 536870912 cpu:
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(Enter /apps/gaussian/g09/l302.exe)
NPDir=0 NMtPBC=
1 NCelOv=
1 NCel=
1 NClECP=
1 NCelD=
1
NCelK=
1 NCelE2=
1 NClLst=
1 CellRange=
0.0.
One-electron integrals computed using PRISM.
NBasis=
49 RedAO= T EigKep= 1.15D-03 NBF=
49
NBsUse=
49 1.00D-06 EigRej= -1.00D+00 NBFU=
49
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn=
0 IRanWt=
-1 IRanGd=
0 AccXCQ= 0
.00D+00.
Generated NRdTot=
0 NPtTot=
0 NUsed=
0 NTot=
32
NSgBfM=
49
49
49
49
49 MxSgAt=
5 MxSgA2=
5.

Leave Link 302 at Fri Oct 30 15:58:09 2015, MaxMem= 536870912 cpu:
0
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(Enter /apps/gaussian/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Fri Oct 30 15:58:09 2015, MaxMem= 536870912 cpu:
0
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(Enter /apps/gaussian/g09/l401.exe)
Initial guess from the checkpoint file: "/project/kinetics/fmutunga/vdw/Gau-73
36.chk"
B after Tr=
0.000000
0.000000
0.000000
Rot=
0.998975
0.045260
0.000149
0.000090 Ang= 5.19 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Generating alternative initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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.
Harris En= -185.842107341354
Leave Link 401 at Fri Oct 30 15:58:09 2015, MaxMem= 536870912 cpu:
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(Enter /apps/gaussian/g09/l502.exe)
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 ints in memory in canonical form, NReq=101679235.
IVT= 100059392 IEndB= 100059392 NGot= 536870912 MDV= 436060596
LenX= 436060596 LenY= 436057754
Requested convergence on RMS density matrix=1.00D-08 within**** cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on
energy=1.00D-06.
No special actions if energy rises.
FoFCou: FMM=F IPFlag=
0 FMFlag=
0 FMFlg1=
0
NFxFlg=
0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl=
600 IOpCl= 0 I1Cent=
0 NGrid=
0
NMat0=
1 NMatS0= 1225 NMatT0=
0 NMatD0=
1 NMtDS0=
0 NMtDT
0=
0
Symmetry not used in FoFCou.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E= -185.797299316162
DIIS: error= 2.21D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -185.797299316162
IErMin= 1 ErrMin= 2.21D-02
ErrMax= 2.21D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-02 BMatP= 2.63D-02
IDIUse=3 WtCom= 7.79D-01 WtEn= 2.21D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff:
0.100D+01

Recover alternate guess density for next cycle.


RMSDP=7.03D-03 MaxDP=5.69D-02
OVMax= 0.00D+00
Cycle 2 Pass 0 IDiag 1:
E= -185.765291875732
Delta-E=
0.032007440430 Rises=F Damp=F
Switch densities from cycles 1 and 2 for lowest energy.
DIIS: error= 5.00D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 1 EnMin= -185.797299316162
IErMin= 1 ErrMin= 2.21D-02
ErrMax= 5.00D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.93D-02 BMatP= 2.63D-02
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.803D+00 0.197D+00
Coeff:
0.803D+00 0.197D+00
Gap=
0.307 Goal= None
Shift=
0.000
RMSDP=5.10D-03 MaxDP=4.96D-02 DE= 3.20D-02 OVMax= 1.03D-01
Cycle 3 Pass 0 IDiag 1:
E= -185.827168657477
Delta-E=
-0.061876781745 Rises=F Damp=F
DIIS: error= 1.91D-02 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -185.827168657477
IErMin= 3 ErrMin= 1.91D-02
ErrMax= 1.91D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.51D-02 BMatP= 2.63D-02
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.601D-02 0.276D+00 0.730D+00
Coeff:
-0.601D-02 0.276D+00 0.730D+00
Gap=
0.325 Goal= None
Shift=
0.000
RMSDP=1.65D-03 MaxDP=2.58D-02 DE=-6.19D-02 OVMax= 3.40D-02
Cycle 4 Pass 0 IDiag 1:
E= -185.837688690068
Delta-E=
-0.010520032591 Rises=F Damp=F
DIIS: error= 2.60D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -185.837688690068
IErMin= 4 ErrMin= 2.60D-03
ErrMax= 2.60D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.30D-04 BMatP= 1.51D-02
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.936D-02 0.461D-01 0.202D+00 0.761D+00
Coeff:
-0.936D-02 0.461D-01 0.202D+00 0.761D+00
Gap=
0.325 Goal= None
Shift=
0.000
RMSDP=4.80D-04 MaxDP=5.79D-03 DE=-1.05D-02 OVMax= 1.12D-02
Cycle 5 Pass 0 IDiag 1:
E= -185.837536388792
Delta-E=
0.000152301276 Rises=F Damp=F
DIIS: error= 3.27D-03 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 4 EnMin= -185.837688690068
IErMin= 4 ErrMin= 2.60D-03
ErrMax= 3.27D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.01D-04 BMatP= 3.30D-04
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.787D-02 0.202D-01 0.114D+00 0.601D+00 0.273D+00
Coeff:
-0.787D-02 0.202D-01 0.114D+00 0.601D+00 0.273D+00
Gap=
0.324 Goal= None
Shift=
0.000
RMSDP=3.33D-04 MaxDP=4.05D-03 DE= 1.52D-04 OVMax= 8.11D-03
Cycle 6 Pass 0 IDiag 1:
E= -185.837940699334
Delta-E=
-0.000404310541 Rises=F Damp=F
DIIS: error= 3.33D-04 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -185.837940699334
IErMin= 6 ErrMin= 3.33D-04
ErrMax= 3.33D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.06D-06 BMatP= 3.30D-04
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.175D-02 0.170D-02 0.199D-01 0.154D+00 0.129D+00 0.697D+00
Coeff:
-0.175D-02 0.170D-02 0.199D-01 0.154D+00 0.129D+00 0.697D+00
Gap=
0.324 Goal= None
Shift=
0.000
RMSDP=4.17D-05 MaxDP=5.57D-04 DE=-4.04D-04 OVMax= 8.19D-04
Cycle

7 Pass 0 IDiag 1:

E= -185.837945768772
Delta-E=
-0.000005069438 Rises=F Damp=F
DIIS: error= 4.07D-05 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -185.837945768772
IErMin= 7 ErrMin= 4.07D-05
ErrMax= 4.07D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.11D-07 BMatP= 6.06D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.298D-03-0.313D-03 0.212D-02 0.247D-01 0.268D-01 0.218D+00
Coeff-Com: 0.729D+00
Coeff:
-0.298D-03-0.313D-03 0.212D-02 0.247D-01 0.268D-01 0.218D+00
Coeff:
0.729D+00
Gap=
0.324 Goal= None
Shift=
0.000
RMSDP=6.72D-06 MaxDP=6.01D-05 DE=-5.07D-06 OVMax= 7.87D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 8 Pass 1 IDiag 1:
E= -185.837945023965
Delta-E=
0.000000744807 Rises=F Damp=F
DIIS: error= 4.63D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -185.837945023965
IErMin= 1 ErrMin= 4.63D-06
ErrMax= 4.63D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.51D-09 BMatP= 2.51D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff:
0.100D+01
Gap=
0.324 Goal= None
Shift=
0.000
RMSDP=6.72D-06 MaxDP=6.01D-05 DE= 7.45D-07 OVMax= 2.73D-05
Cycle 9 Pass 1 IDiag 1:
E= -185.837945026319
Delta-E=
-0.000000002354 Rises=F Damp=F
DIIS: error= 3.24D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -185.837945026319
IErMin= 2 ErrMin= 3.24D-06
ErrMax= 3.24D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.03D-10 BMatP= 2.51D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.311D+00 0.689D+00
Coeff:
0.311D+00 0.689D+00
Gap=
0.324 Goal= None
Shift=
0.000
RMSDP=9.25D-07 MaxDP=1.42D-05 DE=-2.35D-09 OVMax= 2.00D-05
Cycle 10 Pass 1 IDiag 1:
E= -185.837945025764
Delta-E=
0.000000000555 Rises=F Damp=F
DIIS: error= 5.27D-06 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin= -185.837945026319
IErMin= 2 ErrMin= 3.24D-06
ErrMax= 5.27D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.49D-09 BMatP= 8.03D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.134D+00 0.540D+00 0.326D+00
Coeff:
0.134D+00 0.540D+00 0.326D+00
Gap=
0.324 Goal= None
Shift=
0.000
RMSDP=6.45D-07 MaxDP=8.62D-06 DE= 5.55D-10 OVMax= 1.59D-05
Cycle 11 Pass 1 IDiag 1:
E= -185.837945026902
Delta-E=
-0.000000001138 Rises=F Damp=F
DIIS: error= 1.61D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -185.837945026902
IErMin= 4 ErrMin= 1.61D-06
ErrMax= 1.61D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.31D-10 BMatP= 8.03D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.133D-02 0.180D+00 0.239D+00 0.583D+00
Coeff:
-0.133D-02 0.180D+00 0.239D+00 0.583D+00
Gap=
0.324 Goal= None
Shift=
0.000
RMSDP=2.06D-07 MaxDP=2.89D-06 DE=-1.14D-09 OVMax= 4.03D-06
Cycle 12 Pass 1 IDiag 1:
E= -185.837945026994
Delta-E=
-0.000000000092 Rises=F Damp=F
DIIS: error= 4.94D-07 at cycle 5 NSaved= 5.

NSaved= 5 IEnMin= 5 EnMin= -185.837945026994


IErMin= 5 ErrMin= 4.94D-07
ErrMax= 4.94D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.34D-11 BMatP= 1.31D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.705D-02 0.850D-01 0.138D+00 0.382D+00 0.402D+00
Coeff:
-0.705D-02 0.850D-01 0.138D+00 0.382D+00 0.402D+00
Gap=
0.324 Goal= None
Shift=
0.000
RMSDP=5.32D-08 MaxDP=6.41D-07 DE=-9.17D-11 OVMax= 9.24D-07
Cycle 13 Pass 1 IDiag 1:
E= -185.837945027002
Delta-E=
-0.000000000008 Rises=F Damp=F
DIIS: error= 4.81D-08 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -185.837945027002
IErMin= 6 ErrMin= 4.81D-08
ErrMax= 4.81D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.57D-13 BMatP= 1.34D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.258D-02 0.130D-01 0.277D-01 0.747D-01 0.136D+00 0.751D+00
Coeff:
-0.258D-02 0.130D-01 0.277D-01 0.747D-01 0.136D+00 0.751D+00
Gap=
0.324 Goal= None
Shift=
0.000
RMSDP=5.96D-09 MaxDP=7.07D-08 DE=-8.44D-12 OVMax= 1.12D-07
SCF Done: E(RB3LYP) = -185.837945027
A.U. after 13 cycles
NFock= 13 Conv=0.60D-08
-V/T= 2.0091
KE= 1.841651714596D+02 PE=-5.683928477528D+02 EE= 1.315137158820D+02
Leave Link 502 at Fri Oct 30 15:58:11 2015, MaxMem= 536870912 cpu:
1
.8
(Enter /apps/gaussian/g09/l701.exe)
Compute integral first derivatives.
... and contract with generalized density number 0.
R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient.
Leave Link 701 at Fri Oct 30 15:58:11 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Fri Oct 30 15:58:11 2015, MaxMem= 536870912 cpu:
0
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(Enter /apps/gaussian/g09/l703.exe)
Compute integral first derivatives, UseDBF=F ICtDFT=
0.
Integral derivatives from FoFJK, PRISM(SPDF).
Calling FoFJK, ICntrl=
2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMat
S=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl=
2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf=
0 NMat= 1 IRICut=
1 DoRegI=T DoRafI=F ISym2E= 0.
FoFCou: FMM=F IPFlag=
0 FMFlag=
100000 FMFlg1=
800
NFxFlg=
0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl=
2127 IOpCl= 0 I1Cent=
0 NGrid=
0
NMat0=
1 NMatS0=
1 NMatT0=
0 NMatD0=
1 NMtDS0=
0 NMtDT
0=
0
Symmetry not used in FoFCou.
Leave Link 703 at Fri Oct 30 15:58:12 2015, MaxMem= 536870912 cpu:
0
.5
(Enter /apps/gaussian/g09/l716.exe)
Dipole
= 1.22524243D-02-1.18650762D-02 1.25245223D-03
***** Axes restored to original set *****
------------------------------------------------------------------Center
Atomic
Forces (Hartrees/Bohr)
Number
Number
X
Y
Z
------------------------------------------------------------------1
7
0.006711306
0.000671370
0.001397541
2
7
0.000104569
0.000617472 -0.000695959
3
8
-0.006898726 -0.001172791 -0.000820694

4
1
-0.000143398 -0.000771686
0.000514592
5
1
0.000226250
0.000655634 -0.000395480
------------------------------------------------------------------Cartesian Forces: Max
0.006898726 RMS
0.002575290
Leave Link 716 at Fri Oct 30 15:58:12 2015, MaxMem= 536870912 cpu:
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(Enter /apps/gaussian/g09/l103.exe)

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max
0.007017815 RMS
0.002407021
Search for a local minimum.
Step number 5 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
RMS Force = .24070D-02 SwitMx=.10000D-02 MixMth= 1
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points
4
5
DE= -3.92D-04 DEPred=-1.15D-04 R= 3.40D+00
TightC=F SS= 1.41D+00 RLast= 3.68D-01 DXNew= 7.1352D-01 1.1025D+00
Trust test= 3.40D+00 RLast= 3.68D-01 DXMaxT set to 7.14D-01
The second derivative matrix:
R1
R2
R3
R4
A1
R1
1.28434
R2
0.14019 1.57531
R3
-0.00301 -0.04660 0.01088
R4
0.01585 0.04373 -0.01321 0.63071
A1
-0.00057 -0.03012 -0.00168 -0.00632 0.15902
A2
-0.01694 -0.06777 -0.00007 -0.01757 -0.00023
A3
0.00317 0.02132 0.00117 0.00538 0.00065
A4
-0.00052 -0.00274 -0.00007 -0.00072 -0.00004
A5
0.00008 0.00052 0.00002 0.00013 0.00001
A2
A3
A4
A5
A2
0.06881
A3
-0.00080 0.00181
A4
0.00028 0.00001 0.05802
A5
-0.00003 -0.00001 0.00000 0.00230
ITU= 1 1 -1 1 0
Use linear search instead of GDIIS.
Eigenvalues --0.00102 0.00230 0.00957 0.05801 0.06534
Eigenvalues --0.15841 0.62919 1.22817 1.63919
RFO step: Lambda=-1.45126723D-04 EMin= 1.01751093D-03
Quartic linear search produced a step of 0.51031.
Iteration 1 RMS(Cart)= 0.13101726 RMS(Int)= 0.05647535
Iteration 2 RMS(Cart)= 0.14741044 RMS(Int)= 0.00741937
Iteration 3 RMS(Cart)= 0.01014005 RMS(Int)= 0.00000181
Iteration 4 RMS(Cart)= 0.00000436 RMS(Int)= 0.00000000
Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
ITry= 1 IFail=0 DXMaxC= 4.14D-01 DCOld= 1.00D+10 DXMaxT= 7.14D-01 DXLimC= 3.00D
+00 Rises=F
Variable
Old X
-DE/DX Delta X Delta X Delta X
New X
(Linear)
(Quad) (Total)
R1
2.14371 0.00026 0.00087 -0.00069 0.00018 2.14389
R2
2.24491 0.00702 0.00952 0.00475 0.01427 2.25917
R3
5.73888 0.00013 0.07759 0.04213 0.11973 5.85861
R4
1.40562 -0.00069 0.00555 -0.00108 0.00447 1.41010
A1
2.06899 0.00058 0.00406 0.00525 0.00931 2.07830
A2
3.13216 0.00140 -0.00683 0.03826 0.03144 3.16360
A3
2.73185 -0.00019 -0.17016 -0.18969 -0.35985 2.37200

A4
A5

3.13959 0.00007 0.00023 0.00173 0.00196 3.14155


3.33025 -0.00001 -0.00330 -0.00588 -0.00917 3.32108
Item
Value
Threshold Converged?
Maximum Force
0.007018
0.000450
NO
RMS
Force
0.002407
0.000300
NO
Maximum Displacement
0.413629
0.001800
NO
RMS
Displacement
0.271810
0.001200
NO
Predicted change in Energy=-1.121975D-04
Lowest energy point so far. Saving SCF results.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
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(Enter /apps/gaussian/g09/l202.exe)
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.077272
0.073580 -0.055540
2
7
0
1.120482
0.493049 -0.206674
3
8
0
-1.030809 -0.352770
0.084502
4
1
0
3.883963
0.108997
1.145059
5
1
0
3.978329 -0.455899
1.623379
--------------------------------------------------------------------Distance matrix (angstroms):
1
2
3
4
5
1 N
0.000000
2 N
1.134497 0.000000
3 O
1.195504 2.329860 0.000000
4 H
3.991691 3.100243 5.049059 0.000000
5 H
4.279879 3.523760 5.241206 0.746191 0.000000
Stoichiometry
H2N2O
Framework group C1[X(H2N2O)]
Deg. of freedom
9
Full point group
C1
NOp 1
RotChk: IX=0 Diff= 1.03D-01
Largest Abelian subgroup
C1
NOp 1
Largest concise Abelian subgroup C1
NOp 1
Standard orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.267933 -0.102150 -0.001080
2
7
0
-0.770735 -0.558484 -0.004444
3
8
0
1.372769
0.354525
0.002837
4
1
0
-3.672881
0.529834
0.063529
5
1
0
-3.789662
1.258410 -0.047559
--------------------------------------------------------------------Rotational constants (GHZ):
67.1981080
7.5234526
6.7671505
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(Enter /apps/gaussian/g09/l301.exe)
Standard basis: 6-31G(d) (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are
49 symmetry adapted cartesian basis functions of A symmetry.
There are
49 symmetry adapted basis functions of A symmetry.
49 basis functions,
92 primitive gaussians,
49 cartesian basis functio
ns

12 alpha electrons
12 beta electrons
nuclear repulsion energy
66.7575384181 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn=
0 IRanWt=
-1 IRanGd=
0 ICorTp=0 IEmpDi=141
NAtoms=
5 NActive=
5 NUniq=
5 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.
R6Disp: Grimme-D3(BJ) Dispersion energy=
-0.0023265951 Hartrees.
Nuclear repulsion after empirical dispersion term =
66.7552118230 Hartree
s.
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(Enter /apps/gaussian/g09/l302.exe)
NPDir=0 NMtPBC=
1 NCelOv=
1 NCel=
1 NClECP=
1 NCelD=
1
NCelK=
1 NCelE2=
1 NClLst=
1 CellRange=
0.0.
One-electron integrals computed using PRISM.
NBasis=
49 RedAO= T EigKep= 1.20D-03 NBF=
49
NBsUse=
49 1.00D-06 EigRej= -1.00D+00 NBFU=
49
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn=
0 IRanWt=
-1 IRanGd=
0 AccXCQ= 0
.00D+00.
Generated NRdTot=
0 NPtTot=
0 NUsed=
0 NTot=
32
NSgBfM=
49
49
49
49
49 MxSgAt=
5 MxSgA2=
5.
Leave Link 302 at Fri Oct 30 15:58:12 2015, MaxMem= 536870912 cpu:
0
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(Enter /apps/gaussian/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Fri Oct 30 15:58:12 2015, MaxMem= 536870912 cpu:
0
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(Enter /apps/gaussian/g09/l401.exe)
Initial guess from the checkpoint file: "/project/kinetics/fmutunga/vdw/Gau-73
36.chk"
B after Tr=
0.000000
0.000000
0.000000
Rot=
0.999982
0.005892
0.000131
0.000781 Ang= 0.68 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Generating alternative initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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.
Harris En= -185.842286839862
Leave Link 401 at Fri Oct 30 15:58:12 2015, MaxMem= 536870912 cpu:
0
.2
(Enter /apps/gaussian/g09/l502.exe)
Closed shell SCF:

Using DIIS extrapolation, IDIIS= 1040.


Integral symmetry usage will be decided dynamically.
Keep R1 ints in memory in canonical form, NReq=101679235.
IVT= 100059392 IEndB= 100059392 NGot= 536870912 MDV= 436060596
LenX= 436060596 LenY= 436057754
Requested convergence on RMS density matrix=1.00D-08 within**** cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on
energy=1.00D-06.
No special actions if energy rises.
FoFCou: FMM=F IPFlag=
0 FMFlag=
0 FMFlg1=
0
NFxFlg=
0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl=
600 IOpCl= 0 I1Cent=
0 NGrid=
0
NMat0=
1 NMatS0= 1225 NMatT0=
0 NMatD0=
1 NMtDS0=
0 NMtDT
0=
0
Symmetry not used in FoFCou.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E= -185.794905535471
DIIS: error= 2.35D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -185.794905535471
IErMin= 1 ErrMin= 2.35D-02
ErrMax= 2.35D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-02 BMatP= 2.76D-02
IDIUse=3 WtCom= 7.65D-01 WtEn= 2.35D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff:
0.100D+01
Recover alternate guess density for next cycle.
RMSDP=7.34D-03 MaxDP=5.55D-02
OVMax= 0.00D+00
Cycle 2 Pass 0 IDiag 1:
E= -185.765185608742
Delta-E=
0.029719926729 Rises=F Damp=F
Switch densities from cycles 1 and 2 for lowest energy.
DIIS: error= 5.00D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 1 EnMin= -185.794905535471
IErMin= 1 ErrMin= 2.35D-02
ErrMax= 5.00D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.94D-02 BMatP= 2.76D-02
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.792D+00 0.208D+00
Coeff:
0.792D+00 0.208D+00
Gap=
0.304 Goal= None
Shift=
0.000
RMSDP=5.58D-03 MaxDP=5.57D-02 DE= 2.97D-02 OVMax= 1.05D-01
Cycle 3 Pass 0 IDiag 1:
E= -185.826101032236
Delta-E=
-0.060915423494 Rises=F Damp=F
DIIS: error= 2.01D-02 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -185.826101032236
IErMin= 3 ErrMin= 2.01D-02
ErrMax= 2.01D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.67D-02 BMatP= 2.76D-02
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.283D-02 0.285D+00 0.718D+00
Coeff:
-0.283D-02 0.285D+00 0.718D+00
Gap=
0.322 Goal= None
Shift=
0.000
RMSDP=1.71D-03 MaxDP=2.74D-02 DE=-6.09D-02 OVMax= 3.58D-02
Cycle 4 Pass 0 IDiag 1:
E= -185.837618226456
Delta-E=
-0.011517194220 Rises=F Damp=F
DIIS: error= 2.90D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -185.837618226456
IErMin= 4 ErrMin= 2.90D-03
ErrMax= 2.90D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.76D-04 BMatP= 1.67D-02
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.965D-02 0.638D-01 0.235D+00 0.711D+00

Coeff:
-0.965D-02 0.638D-01 0.235D+00 0.711D+00
Gap=
0.324 Goal= None
Shift=
0.000
RMSDP=6.54D-04 MaxDP=8.05D-03 DE=-1.15D-02 OVMax= 1.58D-02
Cycle 5 Pass 0 IDiag 1:
E= -185.837203816027
Delta-E=
0.000414410430 Rises=F Damp=F
DIIS: error= 4.53D-03 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 4 EnMin= -185.837618226456
IErMin= 4 ErrMin= 2.90D-03
ErrMax= 4.53D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.68D-04 BMatP= 4.76D-04
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.796D-02 0.214D-01 0.114D+00 0.593D+00 0.279D+00
Coeff:
-0.796D-02 0.214D-01 0.114D+00 0.593D+00 0.279D+00
Gap=
0.321 Goal= None
Shift=
0.000
RMSDP=4.44D-04 MaxDP=5.37D-03 DE= 4.14D-04 OVMax= 1.08D-02
Cycle 6 Pass 0 IDiag 1:
E= -185.837994303928
Delta-E=
-0.000790487902 Rises=F Damp=F
DIIS: error= 2.48D-04 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -185.837994303928
IErMin= 6 ErrMin= 2.48D-04
ErrMax= 2.48D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.91D-06 BMatP= 4.76D-04
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.170D-02 0.169D-02 0.192D-01 0.147D+00 0.101D+00 0.732D+00
Coeff:
-0.170D-02 0.169D-02 0.192D-01 0.147D+00 0.101D+00 0.732D+00
Gap=
0.322 Goal= None
Shift=
0.000
RMSDP=3.69D-05 MaxDP=4.55D-04 DE=-7.90D-04 OVMax= 6.16D-04
Cycle 7 Pass 0 IDiag 1:
E= -185.837997563698
Delta-E=
-0.000003259769 Rises=F Damp=F
DIIS: error= 3.79D-05 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -185.837997563698
IErMin= 7 ErrMin= 3.79D-05
ErrMax= 3.79D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.13D-07 BMatP= 3.91D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.296D-03-0.319D-03 0.211D-02 0.242D-01 0.190D-01 0.227D+00
Coeff-Com: 0.728D+00
Coeff:
-0.296D-03-0.319D-03 0.211D-02 0.242D-01 0.190D-01 0.227D+00
Coeff:
0.728D+00
Gap=
0.322 Goal= None
Shift=
0.000
RMSDP=6.86D-06 MaxDP=5.98D-05 DE=-3.26D-06 OVMax= 7.68D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 8 Pass 1 IDiag 1:
E= -185.838012598325
Delta-E=
-0.000015034627 Rises=F Damp=F
DIIS: error= 6.81D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -185.838012598325
IErMin= 1 ErrMin= 6.81D-06
ErrMax= 6.81D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.22D-09 BMatP= 3.22D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff:
0.100D+01
Gap=
0.322 Goal= None
Shift=
0.000
RMSDP=6.86D-06 MaxDP=5.98D-05 DE=-1.50D-05 OVMax= 1.95D-05
Cycle 9 Pass 1 IDiag 1:
E= -185.838012601076
Delta-E=
-0.000000002751 Rises=F Damp=F
DIIS: error= 2.92D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -185.838012601076
IErMin= 2 ErrMin= 2.92D-06
ErrMax= 2.92D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.94D-10 BMatP= 3.22D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.190D+00 0.810D+00
Coeff:
0.190D+00 0.810D+00
Gap=
0.322 Goal= None
Shift=
0.000

RMSDP=9.90D-07 MaxDP=1.24D-05 DE=-2.75D-09 OVMax= 2.15D-05


Cycle 10 Pass 1 IDiag 1:
E= -185.838012599886
Delta-E=
0.000000001190 Rises=F Damp=F
DIIS: error= 6.55D-06 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin= -185.838012601076
IErMin= 2 ErrMin= 2.92D-06
ErrMax= 6.55D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.95D-09 BMatP= 4.94D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.762D-01 0.640D+00 0.283D+00
Coeff:
0.762D-01 0.640D+00 0.283D+00
Gap=
0.322 Goal= None
Shift=
0.000
RMSDP=6.78D-07 MaxDP=8.89D-06 DE= 1.19D-09 OVMax= 1.70D-05
Cycle 11 Pass 1 IDiag 1:
E= -185.838012601480
Delta-E=
-0.000000001594 Rises=F Damp=F
DIIS: error= 1.05D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -185.838012601480
IErMin= 4 ErrMin= 1.05D-06
ErrMax= 1.05D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.32D-11 BMatP= 4.94D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.915D-02 0.204D+00 0.171D+00 0.633D+00
Coeff:
-0.915D-02 0.204D+00 0.171D+00 0.633D+00
Gap=
0.322 Goal= None
Shift=
0.000
RMSDP=1.22D-07 MaxDP=1.54D-06 DE=-1.59D-09 OVMax= 2.21D-06
Cycle 12 Pass 1 IDiag 1:
E= -185.838012601529
Delta-E=
-0.000000000050 Rises=F Damp=F
DIIS: error= 9.56D-08 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -185.838012601529
IErMin= 5 ErrMin= 9.56D-08
ErrMax= 9.56D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.14D-13 BMatP= 6.32D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.375D-02 0.433D-01 0.423D-01 0.174D+00 0.745D+00
Coeff:
-0.375D-02 0.433D-01 0.423D-01 0.174D+00 0.745D+00
Gap=
0.322 Goal= None
Shift=
0.000
RMSDP=1.29D-08 MaxDP=2.13D-07 DE=-4.96D-11 OVMax= 2.20D-07
Cycle 13 Pass 1 IDiag 1:
E= -185.838012601530
Delta-E=
0.000000000000 Rises=F Damp=F
DIIS: error= 6.92D-08 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -185.838012601530
IErMin= 6 ErrMin= 6.92D-08
ErrMax= 6.92D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.85D-13 BMatP= 3.14D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.163D-02 0.136D-01 0.162D-01 0.676D-01 0.452D+00 0.452D+00
Coeff:
-0.163D-02 0.136D-01 0.162D-01 0.676D-01 0.452D+00 0.452D+00
Gap=
0.322 Goal= None
Shift=
0.000
RMSDP=6.29D-09 MaxDP=8.88D-08 DE=-2.27D-13 OVMax= 1.31D-07
SCF Done: E(RB3LYP) = -185.838012602
A.U. after 13 cycles
NFock= 13 Conv=0.63D-08
-V/T= 2.0093
KE= 1.841341042298D+02 PE=-5.681359624578D+02 EE= 1.314086338035D+02
Leave Link 502 at Fri Oct 30 15:58:15 2015, MaxMem= 536870912 cpu:
1
.9
(Enter /apps/gaussian/g09/l701.exe)
Compute integral first derivatives.
... and contract with generalized density number 0.
R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient.
Leave Link 701 at Fri Oct 30 15:58:15 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Fri Oct 30 15:58:15 2015, MaxMem= 536870912 cpu:
0

.0
(Enter /apps/gaussian/g09/l703.exe)
Compute integral first derivatives, UseDBF=F ICtDFT=
0.
Integral derivatives from FoFJK, PRISM(SPDF).
Calling FoFJK, ICntrl=
2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMat
S=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl=
2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf=
0 NMat= 1 IRICut=
1 DoRegI=T DoRafI=F ISym2E= 0.
FoFCou: FMM=F IPFlag=
0 FMFlag=
100000 FMFlg1=
800
NFxFlg=
0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl=
2127 IOpCl= 0 I1Cent=
0 NGrid=
0
NMat0=
1 NMatS0=
1 NMatT0=
0 NMatD0=
1 NMtDS0=
0 NMtDT
0=
0
Symmetry not used in FoFCou.
Leave Link 703 at Fri Oct 30 15:58:16 2015, MaxMem= 536870912 cpu:
0
.5
(Enter /apps/gaussian/g09/l716.exe)
Dipole
=-9.02074748D-03-8.32625890D-03 1.16374755D-03
***** Axes restored to original set *****
------------------------------------------------------------------Center
Atomic
Forces (Hartrees/Bohr)
Number
Number
X
Y
Z
------------------------------------------------------------------1
7
-0.004416185
0.000547037 -0.001830576
2
7
-0.000407889 -0.001206731
0.001197338
3
8
0.004872798
0.000748653
0.000578733
4
1
-0.000060572 -0.001916481
0.001464749
5
1
0.000011848
0.001827522 -0.001410245
------------------------------------------------------------------Cartesian Forces: Max
0.004872798 RMS
0.002033053
Leave Link 716 at Fri Oct 30 15:58:16 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l103.exe)
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max
0.004716007 RMS
0.002137054
Search for a local minimum.
Step number 6 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
RMS Force = .21371D-02 SwitMx=.10000D-02 MixMth= 1
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points
5
6
DE= -6.76D-05 DEPred=-1.12D-04 R= 6.02D-01
TightC=F SS= 1.41D+00 RLast= 3.81D-01 DXNew= 1.2000D+00 1.1432D+00
Trust test= 6.02D-01 RLast= 3.81D-01 DXMaxT set to 1.14D+00
The second derivative matrix:
R1
R2
R3
R4
A1
R1
1.28937
R2
0.17949 1.78218
R3
-0.00263 -0.04594 0.01085
R4
0.02303 0.12090 -0.01216 0.63646
A1
-0.00070 -0.04288 -0.00197 -0.00401 0.15764
A2
0.00118 0.06451 0.00111 0.01020 -0.00177
A3
0.00357 0.02884 0.00131 0.00501 0.00116
A4
-0.00036 -0.00273 -0.00008 -0.00023 -0.00019
A5
0.00010 0.00083 0.00003 0.00012 0.00003

A2
A3
A4
A5

A2
A3
0.13318
0.00103 0.00164
0.00074 0.00007
0.00005 -0.00002

A4

A5

0.05801
0.00000

0.00230
ITU= 1 1 1 -1 1 0
Use linear search instead of GDIIS.
Eigenvalues --0.00062 0.00230 0.00991 0.05799 0.13065
Eigenvalues --0.15659 0.62393 1.23192 1.85772
RFO step: Lambda=-9.77449725D-05 EMin= 6.19811042D-04
Quartic linear search produced a step of -0.29332.
Iteration 1 RMS(Cart)= 0.15938972 RMS(Int)= 0.00930137
Iteration 2 RMS(Cart)= 0.01538452 RMS(Int)= 0.00002473
Iteration 3 RMS(Cart)= 0.00004553 RMS(Int)= 0.00000000
Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
ITry= 1 IFail=0 DXMaxC= 2.20D-01 DCOld= 1.00D+10 DXMaxT= 1.14D+00 DXLimC= 3.00D
+00 Rises=F
Variable
Old X
-DE/DX Delta X Delta X Delta X
New X
(Linear)
(Quad) (Total)
R1
2.14389 -0.00107 -0.00005 -0.00048 -0.00053 2.14336
R2
2.25917 -0.00472 -0.00418 0.00640 0.00222 2.26139
R3
5.85861 -0.00001 -0.03512 0.06623 0.03111 5.88972
R4
1.41010 -0.00229 -0.00131 -0.00026 -0.00157 1.40853
A1
2.07830 0.00045 -0.00273 0.00754 0.00481 2.08311
A2
3.16360 -0.00350 -0.00922 -0.01683 -0.02605 3.13755
A3
2.37200 -0.00023 0.10555 -0.28095 -0.17540 2.19659
A4
3.14155 0.00001 -0.00057 0.00147 0.00090 3.14245
A5
3.32108 -0.00001 0.00269 -0.00861 -0.00591 3.31516
Item
Value
Threshold Converged?
Maximum Force
0.004716
0.000450
NO
RMS
Force
0.002137
0.000300
NO
Maximum Displacement
0.219656
0.001800
NO
RMS
Displacement
0.169685
0.001200
NO
Predicted change in Energy=-6.542322D-05
Lowest energy point so far. Saving SCF results.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Leave Link 103 at Fri Oct 30 15:58:16 2015, MaxMem= 536870912 cpu:
.0
(Enter /apps/gaussian/g09/l202.exe)
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.127202
0.097695 -0.066232
2
7
0
1.116817
0.592547 -0.315690
3
8
0
-0.914572 -0.427595
0.199873
4
1
0
3.822067
0.086371
1.146933
5
1
0
3.877724 -0.482060
1.625842
--------------------------------------------------------------------Distance matrix (angstroms):
1
2
3
4
5
1 N
0.000000
2 N
1.134215 0.000000
3 O
1.196677 2.330888 0.000000
4 H
3.888948 3.116706 4.857657 0.000000
5 H
4.155194 3.542165 5.000246 0.745362 0.000000
Stoichiometry
H2N2O
Framework group C1[X(H2N2O)]

Deg. of freedom
9
Full point group
C1
NOp 1
RotChk: IX=0 Diff= 6.42D-02
Largest Abelian subgroup
C1
NOp 1
Largest concise Abelian subgroup C1
NOp 1
Standard orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.258658 -0.135042 -0.000471
2
7
0
-0.743338 -0.666490 -0.003781
3
8
0
1.313563
0.429940
0.002173
4
1
0
-3.535247
0.717398
0.059157
5
1
0
-3.580491
1.453805 -0.046774
--------------------------------------------------------------------Rotational constants (GHZ):
47.2195901
8.1516710
6.9527315
Leave Link 202 at Fri Oct 30 15:58:16 2015, MaxMem= 536870912 cpu:
0
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(Enter /apps/gaussian/g09/l301.exe)
Standard basis: 6-31G(d) (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are
49 symmetry adapted cartesian basis functions of A symmetry.
There are
49 symmetry adapted basis functions of A symmetry.
49 basis functions,
92 primitive gaussians,
49 cartesian basis functio
ns
12 alpha electrons
12 beta electrons
nuclear repulsion energy
66.8447657088 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn=
0 IRanWt=
-1 IRanGd=
0 ICorTp=0 IEmpDi=141
NAtoms=
5 NActive=
5 NUniq=
5 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.
R6Disp: Grimme-D3(BJ) Dispersion energy=
-0.0023415456 Hartrees.
Nuclear repulsion after empirical dispersion term =
66.8424241632 Hartree
s.
Leave Link 301 at Fri Oct 30 15:58:16 2015, MaxMem= 536870912 cpu:
0
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(Enter /apps/gaussian/g09/l302.exe)
NPDir=0 NMtPBC=
1 NCelOv=
1 NCel=
1 NClECP=
1 NCelD=
1
NCelK=
1 NCelE2=
1 NClLst=
1 CellRange=
0.0.
One-electron integrals computed using PRISM.
NBasis=
49 RedAO= T EigKep= 1.21D-03 NBF=
49
NBsUse=
49 1.00D-06 EigRej= -1.00D+00 NBFU=
49
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn=
0 IRanWt=
-1 IRanGd=
0 AccXCQ= 0
.00D+00.
Generated NRdTot=
0 NPtTot=
0 NUsed=
0 NTot=
32
NSgBfM=
49
49
49
49
49 MxSgAt=
5 MxSgA2=
5.
Leave Link 302 at Fri Oct 30 15:58:16 2015, MaxMem= 536870912 cpu:
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.1
(Enter /apps/gaussian/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Fri Oct 30 15:58:16 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l401.exe)

Initial guess from the checkpoint file: "/project/kinetics/fmutunga/vdw/Gau-73


36.chk"
B after Tr=
0.000000
0.000000
0.000000
Rot=
0.999998
0.001155
0.000073
0.001433 Ang= 0.21 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Generating alternative initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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.
Harris En= -185.842445950088
Leave Link 401 at Fri Oct 30 15:58:16 2015, MaxMem= 536870912 cpu:
0
.2
(Enter /apps/gaussian/g09/l502.exe)
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 ints in memory in canonical form, NReq=101679235.
IVT= 100059392 IEndB= 100059392 NGot= 536870912 MDV= 436060596
LenX= 436060596 LenY= 436057754
Requested convergence on RMS density matrix=1.00D-08 within**** cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on
energy=1.00D-06.
No special actions if energy rises.
FoFCou: FMM=F IPFlag=
0 FMFlag=
0 FMFlg1=
0
NFxFlg=
0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl=
600 IOpCl= 0 I1Cent=
0 NGrid=
0
NMat0=
1 NMatS0= 1225 NMatT0=
0 NMatD0=
1 NMtDS0=
0 NMtDT
0=
0
Symmetry not used in FoFCou.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E= -185.825180391038
DIIS: error= 1.29D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -185.825180391038
IErMin= 1 ErrMin= 1.29D-02
ErrMax= 1.29D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.21D-03 BMatP= 8.21D-03
IDIUse=3 WtCom= 8.71D-01 WtEn= 1.29D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff:
0.100D+01
Recover alternate guess density for next cycle.
RMSDP=5.51D-03 MaxDP=4.55D-02
OVMax= 0.00D+00
Cycle 2 Pass 0 IDiag 1:
E= -185.765261914349
Delta-E=
0.059918476689 Rises=F Damp=F
Switch densities from cycles 1 and 2 for lowest energy.
DIIS: error= 5.00D-02 at cycle 2 NSaved= 2.

NSaved= 2 IEnMin= 1 EnMin= -185.825180391038


IErMin= 1 ErrMin= 1.29D-02
ErrMax= 5.00D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.94D-02 BMatP= 8.21D-03
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.931D+00 0.690D-01
Coeff:
0.931D+00 0.690D-01
Gap=
0.314 Goal= None
Shift=
0.000
RMSDP=2.70D-03 MaxDP=2.29D-02 DE= 5.99D-02 OVMax= 8.37D-02
Cycle 3 Pass 0 IDiag 1:
E= -185.836608977672
Delta-E=
-0.071347063323 Rises=F Damp=F
DIIS: error= 6.91D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -185.836608977672
IErMin= 3 ErrMin= 6.91D-03
ErrMax= 6.91D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.03D-03 BMatP= 8.21D-03
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.317D-01 0.122D+00 0.910D+00
Coeff:
-0.317D-01 0.122D+00 0.910D+00
Gap=
0.322 Goal= None
Shift=
0.000
RMSDP=6.44D-04 MaxDP=9.37D-03 DE=-7.13D-02 OVMax= 1.30D-02
Cycle 4 Pass 0 IDiag 1:
E= -185.838043441939
Delta-E=
-0.001434464268 Rises=F Damp=F
DIIS: error= 1.10D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -185.838043441939
IErMin= 4 ErrMin= 1.10D-03
ErrMax= 1.10D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.53D-05 BMatP= 2.03D-03
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.156D-01 0.135D-01 0.218D+00 0.784D+00
Coeff:
-0.156D-01 0.135D-01 0.218D+00 0.784D+00
Gap=
0.321 Goal= None
Shift=
0.000
RMSDP=1.27D-04 MaxDP=1.57D-03 DE=-1.43D-03 OVMax= 1.95D-03
Cycle 5 Pass 0 IDiag 1:
E= -185.838081442725
Delta-E=
-0.000038000786 Rises=F Damp=F
DIIS: error= 5.34D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -185.838081442725
IErMin= 5 ErrMin= 5.34D-04
ErrMax= 5.34D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.19D-05 BMatP= 6.53D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.873D-02 0.607D-02 0.120D+00 0.489D+00 0.393D+00
Coeff:
-0.873D-02 0.607D-02 0.120D+00 0.489D+00 0.393D+00
Gap=
0.321 Goal= None
Shift=
0.000
RMSDP=7.77D-05 MaxDP=1.01D-03 DE=-3.80D-05 OVMax= 1.91D-03
Cycle 6 Pass 0 IDiag 1:
E= -185.838086765037
Delta-E=
-0.000005322311 Rises=F Damp=F
DIIS: error= 3.49D-04 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -185.838086765037
IErMin= 6 ErrMin= 3.49D-04
ErrMax= 3.49D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.69D-06 BMatP= 1.19D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.218D-02 0.400D-03 0.241D-01 0.144D+00 0.375D+00 0.459D+00
Coeff:
-0.218D-02 0.400D-03 0.241D-01 0.144D+00 0.375D+00 0.459D+00
Gap=
0.321 Goal= None
Shift=
0.000
RMSDP=3.35D-05 MaxDP=4.18D-04 DE=-5.32D-06 OVMax= 7.89D-04
Cycle 7 Pass 0 IDiag 1:
E= -185.838091409040
Delta-E=
-0.000004644004 Rises=F Damp=F
DIIS: error= 1.91D-05 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -185.838091409040
IErMin= 7 ErrMin= 1.91D-05
ErrMax= 1.91D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.13D-08 BMatP= 5.69D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.242D-03-0.298D-03 0.790D-03 0.176D-01 0.100D+00 0.136D+00
Coeff-Com: 0.746D+00

Coeff:
-0.242D-03-0.298D-03 0.790D-03 0.176D-01 0.100D+00 0.136D+00
Coeff:
0.746D+00
Gap=
0.321 Goal= None
Shift=
0.000
RMSDP=3.12D-06 MaxDP=2.86D-05 DE=-4.64D-06 OVMax= 2.97D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 8 Pass 1 IDiag 1:
E= -185.838087924847
Delta-E=
0.000003484194 Rises=F Damp=F
DIIS: error= 6.86D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -185.838087924847
IErMin= 1 ErrMin= 6.86D-06
ErrMax= 6.86D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.86D-09 BMatP= 2.86D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff:
0.100D+01
Gap=
0.321 Goal= None
Shift=
0.000
RMSDP=3.12D-06 MaxDP=2.86D-05 DE= 3.48D-06 OVMax= 2.13D-05
Cycle 9 Pass 1 IDiag 1:
E= -185.838087927621
Delta-E=
-0.000000002774 Rises=F Damp=F
DIIS: error= 2.02D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -185.838087927621
IErMin= 2 ErrMin= 2.02D-06
ErrMax= 2.02D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.33D-10 BMatP= 2.86D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.103D+00 0.897D+00
Coeff:
0.103D+00 0.897D+00
Gap=
0.321 Goal= None
Shift=
0.000
RMSDP=5.24D-07 MaxDP=9.64D-06 DE=-2.77D-09 OVMax= 7.68D-06
Cycle 10 Pass 1 IDiag 1:
E= -185.838087927581
Delta-E=
0.000000000039 Rises=F Damp=F
DIIS: error= 2.57D-06 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin= -185.838087927621
IErMin= 2 ErrMin= 2.02D-06
ErrMax= 2.57D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.16D-10 BMatP= 2.33D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.107D-01 0.539D+00 0.451D+00
Coeff:
0.107D-01 0.539D+00 0.451D+00
Gap=
0.321 Goal= None
Shift=
0.000
RMSDP=3.09D-07 MaxDP=3.66D-06 DE= 3.95D-11 OVMax= 5.13D-06
Cycle 11 Pass 1 IDiag 1:
E= -185.838087927796
Delta-E=
-0.000000000215 Rises=F Damp=F
DIIS: error= 8.31D-07 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -185.838087927796
IErMin= 4 ErrMin= 8.31D-07
ErrMax= 8.31D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.90D-11 BMatP= 2.33D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.912D-02 0.234D+00 0.283D+00 0.493D+00
Coeff:
-0.912D-02 0.234D+00 0.283D+00 0.493D+00
Gap=
0.321 Goal= None
Shift=
0.000
RMSDP=1.15D-07 MaxDP=1.82D-06 DE=-2.15D-10 OVMax= 2.31D-06
Cycle 12 Pass 1 IDiag 1:
E= -185.838087927814
Delta-E=
-0.000000000018 Rises=F Damp=F
DIIS: error= 4.47D-07 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -185.838087927814
IErMin= 5 ErrMin= 4.47D-07
ErrMax= 4.47D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.58D-12 BMatP= 3.90D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.663D-02 0.154D+00 0.198D+00 0.393D+00 0.261D+00
Coeff:
-0.663D-02 0.154D+00 0.198D+00 0.393D+00 0.261D+00
Gap=
0.321 Goal= None
Shift=
0.000
RMSDP=4.28D-08 MaxDP=5.96D-07 DE=-1.77D-11 OVMax= 1.06D-06

Cycle 13 Pass 1 IDiag 1:


E= -185.838087927822
Delta-E=
-0.000000000008 Rises=F Damp=F
DIIS: error= 2.91D-08 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -185.838087927822
IErMin= 6 ErrMin= 2.91D-08
ErrMax= 2.91D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.64D-14 BMatP= 9.58D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.198D-02 0.267D-01 0.374D-01 0.927D-01 0.865D-01 0.759D+00
Coeff:
-0.198D-02 0.267D-01 0.374D-01 0.927D-01 0.865D-01 0.759D+00
Gap=
0.321 Goal= None
Shift=
0.000
RMSDP=4.26D-09 MaxDP=5.77D-08 DE=-7.82D-12 OVMax= 5.11D-08
SCF Done: E(RB3LYP) = -185.838087928
A.U. after 13 cycles
NFock= 13 Conv=0.43D-08
-V/T= 2.0093
KE= 1.841316883162D+02 PE=-5.683074118272D+02 EE= 1.314952114199D+02
Leave Link 502 at Fri Oct 30 15:58:18 2015, MaxMem= 536870912 cpu:
1
.9
(Enter /apps/gaussian/g09/l701.exe)
Compute integral first derivatives.
... and contract with generalized density number 0.
R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient.
Leave Link 701 at Fri Oct 30 15:58:18 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Fri Oct 30 15:58:18 2015, MaxMem= 536870912 cpu:
0
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(Enter /apps/gaussian/g09/l703.exe)
Compute integral first derivatives, UseDBF=F ICtDFT=
0.
Integral derivatives from FoFJK, PRISM(SPDF).
Calling FoFJK, ICntrl=
2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMat
S=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl=
2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf=
0 NMat= 1 IRICut=
1 DoRegI=T DoRafI=F ISym2E= 0.
FoFCou: FMM=F IPFlag=
0 FMFlag=
100000 FMFlg1=
800
NFxFlg=
0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl=
2127 IOpCl= 0 I1Cent=
0 NGrid=
0
NMat0=
1 NMatS0=
1 NMatT0=
0 NMatD0=
1 NMtDS0=
0 NMtDT
0=
0
Symmetry not used in FoFCou.
Leave Link 703 at Fri Oct 30 15:58:19 2015, MaxMem= 536870912 cpu:
0
.5
(Enter /apps/gaussian/g09/l716.exe)
Dipole
=-8.21017072D-03-1.77319463D-02 1.29842267D-03
***** Axes restored to original set *****
------------------------------------------------------------------Center
Atomic
Forces (Hartrees/Bohr)
Number
Number
X
Y
Z
------------------------------------------------------------------1
7
-0.004826557 -0.003022644
0.001731653
2
7
-0.000611143
0.000069900 -0.000153996
3
8
0.005551017
0.003027543 -0.001601967
4
1
-0.000251593 -0.001437193
0.001046885
5
1
0.000138276
0.001362393 -0.001022575
------------------------------------------------------------------Cartesian Forces: Max
0.005551017 RMS
0.002373809
Leave Link 716 at Fri Oct 30 15:58:19 2015, MaxMem= 536870912 cpu:
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(Enter /apps/gaussian/g09/l103.exe)

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max
0.006518383 RMS
0.002267845
Search for a local minimum.
Step number 7 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
RMS Force = .22678D-02 SwitMx=.10000D-02 MixMth= 1
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points
5
6
7
DE= -7.53D-05 DEPred=-6.54D-05 R= 1.15D+00
TightC=F SS= 1.41D+00 RLast= 1.80D-01 DXNew= 1.9226D+00 5.4066D-01
Trust test= 1.15D+00 RLast= 1.80D-01 DXMaxT set to 1.14D+00
The second derivative matrix:
R1
R2
R3
R4
A1
R1
1.28487
R2
0.17103 2.26495
R3
-0.00244 -0.03602 0.01103
R4
0.01031 0.09308 -0.01171 0.60120
A1
0.00287 -0.02765 -0.00195 0.00567 0.15513
A2
-0.01090 -0.16095 -0.00226 -0.02405 0.00517
A3
0.00205 0.03377 0.00152 0.00085 0.00240
A4
-0.00019 0.00631 0.00008 0.00019 -0.00018
A5
0.00003 0.00065 0.00003 -0.00005 0.00008
A2
A3
A4
A5
A2
0.18734
A3
-0.00664 0.00130
A4
-0.00240 0.00027 0.05815
A5
-0.00011 -0.00004 0.00000 0.00230
ITU= 1 1 1 1 -1 1 0
Use linear search instead of GDIIS.
Eigenvalues --0.00025 0.00230 0.01047 0.05810 0.15418
Eigenvalues --0.17511 0.59682 1.25624 2.31280
RFO step: Lambda=-1.31755137D-04 EMin= 2.47798172D-04
Quartic linear search produced a step of 0.31755.
Iteration 1 RMS(Cart)= 0.17420683 RMS(Int)= 0.11738314
Iteration 2 RMS(Cart)= 0.21418675 RMS(Int)= 0.05180930
Iteration 3 RMS(Cart)= 0.17519742 RMS(Int)= 0.00708711
Iteration 4 RMS(Cart)= 0.00751510 RMS(Int)= 0.00000358
Iteration 5 RMS(Cart)= 0.00000495 RMS(Int)= 0.00000000
Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
ITry= 1 IFail=0 DXMaxC= 9.40D-01 DCOld= 1.00D+10 DXMaxT= 1.14D+00 DXLimC= 3.00D
+00 Rises=F
Variable
Old X
-DE/DX Delta X Delta X Delta X
New X
(Linear)
(Quad) (Total)
R1
2.14336 -0.00061 -0.00017 -0.00019 -0.00036 2.14300
R2
2.26139 -0.00652 0.00070 0.00538 0.00609 2.26748
R3
5.88972 -0.00007 0.00988 0.07561 0.08549 5.97521
R4
1.40853 -0.00168 -0.00050 -0.00135 -0.00185 1.40668
A1
2.08311 0.00039 0.00153 0.01200 0.01353 2.09664
A2
3.13755 0.00058 -0.00827 -0.00224 -0.01051 3.12704
A3
2.19659 -0.00031 -0.05570 -0.48609 -0.54179 1.65480
A4
3.14245 -0.00007 0.00028 -0.00014 0.00014 3.14259
A5
3.31516 -0.00001 -0.00188 -0.01395 -0.01583 3.29933
Item
Value
Threshold Converged?
Maximum Force
0.006518
0.000450
NO
RMS
Force
0.002268
0.000300
NO
Maximum Displacement
0.940391
0.001800
NO

RMS
Displacement
0.557053
0.001200
NO
Predicted change in Energy=-7.233095D-05
Lowest energy point so far. Saving SCF results.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
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0
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(Enter /apps/gaussian/g09/l202.exe)
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.328241
0.149057 -0.061403
2
7
0
1.045198
0.839643 -0.604613
3
8
0
-0.416939 -0.588184
0.522494
4
1
0
3.558216
0.019556
1.130353
5
1
0
3.514521 -0.553115
1.603896
--------------------------------------------------------------------Distance matrix (angstroms):
1
2
3
4
5
1 N
0.000000
2 N
1.134026 0.000000
3 O
1.199898 2.333861 0.000000
4 H
3.445256 3.161946 4.067025 0.000000
5 H
3.663147 3.593722 4.077626 0.744382 0.000000
Stoichiometry
H2N2O
Framework group C1[X(H2N2O)]
Deg. of freedom
9
Full point group
C1
NOp 1
RotChk: IX=0 Diff= 2.56D-01
Largest Abelian subgroup
C1
NOp 1
Largest concise Abelian subgroup C1
NOp 1
Standard orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.201463 -0.204360
0.000062
2
7
0
-0.664082 -0.937054 -0.002554
3
8
0
1.105914
0.584133
0.001456
4
1
0
-2.897162
1.300932
0.049176
5
1
0
-2.711815
2.015904 -0.043377
--------------------------------------------------------------------Rotational constants (GHZ):
25.6352380
11.0577728
7.7264586
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(Enter /apps/gaussian/g09/l301.exe)
Standard basis: 6-31G(d) (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are
49 symmetry adapted cartesian basis functions of A symmetry.
There are
49 symmetry adapted basis functions of A symmetry.
49 basis functions,
92 primitive gaussians,
49 cartesian basis functio
ns
12 alpha electrons
12 beta electrons
nuclear repulsion energy
67.3382525181 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn=
0 IRanWt=
-1 IRanGd=
0 ICorTp=0 IEmpDi=141
NAtoms=
5 NActive=
5 NUniq=
5 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.
R6Disp: Grimme-D3(BJ) Dispersion energy=
-0.0024706084 Hartrees.
Nuclear repulsion after empirical dispersion term =
67.3357819097 Hartree
s.
Leave Link 301 at Fri Oct 30 15:58:19 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l302.exe)
NPDir=0 NMtPBC=
1 NCelOv=
1 NCel=
1 NClECP=
1 NCelD=
1
NCelK=
1 NCelE2=
1 NClLst=
1 CellRange=
0.0.
One-electron integrals computed using PRISM.
NBasis=
49 RedAO= T EigKep= 1.22D-03 NBF=
49
NBsUse=
49 1.00D-06 EigRej= -1.00D+00 NBFU=
49
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn=
0 IRanWt=
-1 IRanGd=
0 AccXCQ= 0
.00D+00.
Generated NRdTot=
0 NPtTot=
0 NUsed=
0 NTot=
32
NSgBfM=
49
49
49
49
49 MxSgAt=
5 MxSgA2=
5.
Leave Link 302 at Fri Oct 30 15:58:19 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Fri Oct 30 15:58:19 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l401.exe)
Initial guess from the checkpoint file: "/project/kinetics/fmutunga/vdw/Gau-73
36.chk"
B after Tr=
0.000000
0.000000
0.000000
Rot=
0.999793
0.001392
0.000255
0.020318 Ang= 2.33 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Generating alternative initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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.
Harris En= -185.842601945023
Leave Link 401 at Fri Oct 30 15:58:19 2015, MaxMem= 536870912 cpu:
0
.2
(Enter /apps/gaussian/g09/l502.exe)
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 ints in memory in canonical form, NReq=101679235.
IVT= 100059392 IEndB= 100059392 NGot= 536870912 MDV= 436060596
LenX= 436060596 LenY= 436057754
Requested convergence on RMS density matrix=1.00D-08 within**** cycles.

Requested convergence on MAX density matrix=1.00D-06.


Requested convergence on
energy=1.00D-06.
No special actions if energy rises.
FoFCou: FMM=F IPFlag=
0 FMFlag=
0 FMFlg1=
0
NFxFlg=
0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl=
600 IOpCl= 0 I1Cent=
0 NGrid=
0
NMat0=
1 NMatS0= 1225 NMatT0=
0 NMatD0=
1 NMtDS0=
0 NMtDT
0=
0
Symmetry not used in FoFCou.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E= -185.728122099580
DIIS: error= 4.18D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -185.728122099580
IErMin= 1 ErrMin= 4.18D-02
ErrMax= 4.18D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.92D-02 BMatP= 6.92D-02
IDIUse=3 WtCom= 5.82D-01 WtEn= 4.18D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff:
0.100D+01
Recover alternate guess density for next cycle.
RMSDP=9.89D-03 MaxDP=7.98D-02
OVMax= 0.00D+00
Cycle 2 Pass 0 IDiag 1:
E= -185.765419978680
Delta-E=
-0.037297879100 Rises=F Damp=F
DIIS: error= 5.37D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -185.765419978680
IErMin= 1 ErrMin= 4.18D-02
ErrMax= 5.37D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.93D-02 BMatP= 6.92D-02
IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff:
0.000D+00 0.100D+01
Gap=
0.252 Goal= None
Shift=
0.000
RMSDP=1.12D-02 MaxDP=1.52D-01 DE=-3.73D-02 OVMax= 2.11D-01
Cycle 3 Pass 0 IDiag 1:
E= -185.603650589609
Delta-E=
0.161769389071 Rises=F Damp=F
DIIS: error= 9.45D-02 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin= -185.765419978680
IErMin= 1 ErrMin= 4.18D-02
ErrMax= 9.45D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-01 BMatP= 6.92D-02
IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00
Coeff-En: 0.000D+00 0.724D+00 0.276D+00
Coeff:
0.000D+00 0.724D+00 0.276D+00
Gap=
0.302 Goal= None
Shift=
0.000
RMSDP=5.67D-03 MaxDP=9.52D-02 DE= 1.62D-01 OVMax= 1.12D-01
Cycle 4 Pass 0 IDiag 1:
E= -185.828118208363
Delta-E=
-0.224467618754 Rises=F Damp=F
DIIS: error= 1.83D-02 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -185.828118208363
IErMin= 4 ErrMin= 1.83D-02
ErrMax= 1.83D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-02 BMatP= 6.92D-02
IDIUse=3 WtCom= 8.17D-01 WtEn= 1.83D-01
Coeff-Com: 0.186D-01 0.236D+00-0.262D-01 0.772D+00
Coeff-En: 0.000D+00 0.118D+00 0.000D+00 0.882D+00
Coeff:
0.152D-01 0.214D+00-0.214D-01 0.792D+00
Gap=
0.329 Goal= None
Shift=
0.000
RMSDP=2.46D-03 MaxDP=3.42D-02 DE=-2.24D-01 OVMax= 3.64D-02
Cycle 5 Pass 0 IDiag 1:
E= -185.832370083918
Delta-E=

-0.004251875555 Rises=F Damp=F

DIIS: error= 1.65D-02 at cycle 5 NSaved= 5.


NSaved= 5 IEnMin= 5 EnMin= -185.832370083918
IErMin= 5 ErrMin= 1.65D-02
ErrMax= 1.65D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.30D-03 BMatP= 1.43D-02
IDIUse=3 WtCom= 8.35D-01 WtEn= 1.65D-01
Coeff-Com: 0.770D-03 0.804D-01-0.816D-01 0.680D+00 0.321D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.368D+00 0.632D+00
Coeff:
0.643D-03 0.671D-01-0.681D-01 0.628D+00 0.372D+00
Gap=
0.319 Goal= None
Shift=
0.000
RMSDP=1.52D-03 MaxDP=1.92D-02 DE=-4.25D-03 OVMax= 3.64D-02
Cycle 6 Pass 0 IDiag 1:
E= -185.837506968500
Delta-E=
-0.005136884582 Rises=F Damp=F
DIIS: error= 5.41D-03 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -185.837506968500
IErMin= 6 ErrMin= 5.41D-03
ErrMax= 5.41D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.75D-04 BMatP= 7.30D-03
IDIUse=3 WtCom= 9.46D-01 WtEn= 5.41D-02
Coeff-Com: -0.296D-03 0.109D-01-0.825D-02 0.171D+00 0.259D+00 0.568D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.165D+00 0.835D+00
Coeff:
-0.280D-03 0.103D-01-0.781D-02 0.162D+00 0.254D+00 0.583D+00
Gap=
0.320 Goal= None
Shift=
0.000
RMSDP=4.23D-04 MaxDP=6.56D-03 DE=-5.14D-03 OVMax= 1.02D-02
Cycle 7 Pass 0 IDiag 1:
E= -185.838224067885
Delta-E=
-0.000717099385 Rises=F Damp=F
DIIS: error= 4.70D-04 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -185.838224067885
IErMin= 7 ErrMin= 4.70D-04
ErrMax= 4.70D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.11D-06 BMatP= 8.75D-04
IDIUse=3 WtCom= 9.95D-01 WtEn= 4.70D-03
Coeff-Com: -0.112D-03-0.817D-03 0.111D-03 0.138D-01 0.432D-01 0.176D+00
Coeff-Com: 0.768D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
Coeff-En: 0.100D+01
Coeff:
-0.111D-03-0.814D-03 0.110D-03 0.137D-01 0.430D-01 0.175D+00
Coeff:
0.769D+00
Gap=
0.320 Goal= None
Shift=
0.000
RMSDP=4.04D-05 MaxDP=6.14D-04 DE=-7.17D-04 OVMax= 8.86D-04
Cycle 8 Pass 0 IDiag 1:
E= -185.838230074196
Delta-E=
-0.000006006311 Rises=F Damp=F
DIIS: error= 3.68D-05 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -185.838230074196
IErMin= 8 ErrMin= 3.68D-05
ErrMax= 3.68D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-08 BMatP= 7.11D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.632D-05-0.248D-03 0.296D-03-0.142D-02 0.144D-02 0.102D-01
Coeff-Com: 0.108D+00 0.882D+00
Coeff:
-0.632D-05-0.248D-03 0.296D-03-0.142D-02 0.144D-02 0.102D-01
Coeff:
0.108D+00 0.882D+00
Gap=
0.320 Goal= None
Shift=
0.000
RMSDP=2.98D-06 MaxDP=3.96D-05 DE=-6.01D-06 OVMax= 7.17D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 9 Pass 1 IDiag 1:
E= -185.838227908755
Delta-E=
0.000002165441 Rises=F Damp=F
DIIS: error= 7.20D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -185.838227908755
IErMin= 1 ErrMin= 7.20D-06
ErrMax= 7.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.61D-09 BMatP= 3.61D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff:
0.100D+01
Gap=
0.320 Goal= None
Shift=
0.000

RMSDP=2.98D-06 MaxDP=3.96D-05 DE= 2.17D-06 OVMax= 2.48D-05


Cycle 10 Pass 1 IDiag 1:
E= -185.838227910466
Delta-E=
-0.000000001711 Rises=F Damp=F
DIIS: error= 9.97D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -185.838227910466
IErMin= 1 ErrMin= 7.20D-06
ErrMax= 9.97D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-09 BMatP= 3.61D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.431D+00 0.569D+00
Coeff:
0.431D+00 0.569D+00
Gap=
0.320 Goal= None
Shift=
0.000
RMSDP=1.62D-06 MaxDP=1.98D-05 DE=-1.71D-09 OVMax= 3.91D-05
Cycle 11 Pass 1 IDiag 1:
E= -185.838227908448
Delta-E=
0.000000002019 Rises=F Damp=F
DIIS: error= 1.41D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin= -185.838227910466
IErMin= 1 ErrMin= 7.20D-06
ErrMax= 1.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.88D-09 BMatP= 2.49D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.181D-01 0.577D+00 0.405D+00
Coeff:
0.181D-01 0.577D+00 0.405D+00
Gap=
0.320 Goal= None
Shift=
0.000
RMSDP=1.03D-06 MaxDP=1.20D-05 DE= 2.02D-09 OVMax= 2.52D-05
Cycle 12 Pass 1 IDiag 1:
E= -185.838227912381
Delta-E=
-0.000000003933 Rises=F Damp=F
DIIS: error= 2.07D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -185.838227912381
IErMin= 4 ErrMin= 2.07D-06
ErrMax= 2.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-10 BMatP= 2.49D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.799D-02 0.333D+00 0.259D+00 0.416D+00
Coeff:
-0.799D-02 0.333D+00 0.259D+00 0.416D+00
Gap=
0.320 Goal= None
Shift=
0.000
RMSDP=1.57D-07 MaxDP=2.83D-06 DE=-3.93D-09 OVMax= 3.37D-06
Cycle 13 Pass 1 IDiag 1:
E= -185.838227912477
Delta-E=
-0.000000000097 Rises=F Damp=F
DIIS: error= 4.08D-07 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -185.838227912477
IErMin= 5 ErrMin= 4.08D-07
ErrMax= 4.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.37D-12 BMatP= 1.34D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.508D-02 0.107D+00 0.944D-01 0.232D+00 0.571D+00
Coeff:
-0.508D-02 0.107D+00 0.944D-01 0.232D+00 0.571D+00
Gap=
0.320 Goal= None
Shift=
0.000
RMSDP=4.25D-08 MaxDP=4.56D-07 DE=-9.69D-11 OVMax= 6.50D-07
Cycle 14 Pass 1 IDiag 1:
E= -185.838227912484
Delta-E=
-0.000000000006 Rises=F Damp=F
DIIS: error= 7.49D-08 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -185.838227912484
IErMin= 6 ErrMin= 7.49D-08
ErrMax= 7.49D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-13 BMatP= 8.37D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.122D-02 0.165D-01 0.193D-01 0.493D-01 0.168D+00 0.749D+00
Coeff:
-0.122D-02 0.165D-01 0.193D-01 0.493D-01 0.168D+00 0.749D+00
Gap=
0.320 Goal= None
Shift=
0.000
RMSDP=8.04D-09 MaxDP=9.96D-08 DE=-6.14D-12 OVMax= 1.68D-07
SCF Done: E(RB3LYP) = -185.838227912
A.U. after 14 cycles
NFock= 14 Conv=0.80D-08
-V/T= 2.0093
KE= 1.841220061716D+02 PE=-5.692838973493D+02 EE= 1.319878813555D+02

Leave Link 502 at Fri Oct 30 15:58:22 2015, MaxMem= 536870912 cpu:
2
.0
(Enter /apps/gaussian/g09/l701.exe)
Compute integral first derivatives.
... and contract with generalized density number 0.
R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient.
Leave Link 701 at Fri Oct 30 15:58:22 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Fri Oct 30 15:58:22 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l703.exe)
Compute integral first derivatives, UseDBF=F ICtDFT=
0.
Integral derivatives from FoFJK, PRISM(SPDF).
Calling FoFJK, ICntrl=
2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMat
S=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl=
2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf=
0 NMat= 1 IRICut=
1 DoRegI=T DoRafI=F ISym2E= 0.
FoFCou: FMM=F IPFlag=
0 FMFlag=
100000 FMFlg1=
800
NFxFlg=
0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl=
2127 IOpCl= 0 I1Cent=
0 NGrid=
0
NMat0=
1 NMatS0=
1 NMatT0=
0 NMatD0=
1 NMtDS0=
0 NMtDT
0=
0
Symmetry not used in FoFCou.
Leave Link 703 at Fri Oct 30 15:58:23 2015, MaxMem= 536870912 cpu:
0
.5
(Enter /apps/gaussian/g09/l716.exe)
Dipole
=-8.95034769D-03-2.22807867D-02 5.22112213D-04
***** Axes restored to original set *****
------------------------------------------------------------------Center
Atomic
Forces (Hartrees/Bohr)
Number
Number
X
Y
Z
------------------------------------------------------------------1
7
-0.005070252 -0.007534364
0.006490908
2
7
-0.001010643
0.000178932 -0.000347165
3
8
0.006353945
0.007366476 -0.006056107
4
1
-0.000373591 -0.000763196
0.000469993
5
1
0.000100541
0.000752151 -0.000557630
------------------------------------------------------------------Cartesian Forces: Max
0.007534364 RMS
0.004154706
Leave Link 716 at Fri Oct 30 15:58:23 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l103.exe)
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max
0.011416499 RMS
0.003895143
Search for a local minimum.
Step number 8 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
RMS Force = .38951D-02 SwitMx=.10000D-02 MixMth= 1
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points
7
8
DE= -1.40D-04 DEPred=-7.23D-05 R= 1.94D+00
TightC=F SS= 1.41D+00 RLast= 5.49D-01 DXNew= 1.9226D+00 1.6471D+00
Trust test= 1.94D+00 RLast= 5.49D-01 DXMaxT set to 1.65D+00

The second derivative matrix:


R1
R2
R3
R4
A1
R1
1.28111
R2
0.13999 1.51970
R3
-0.00262 -0.05393 0.01047
R4
-0.00080 0.03621 -0.01107 0.56599
A1
0.00568 -0.02366 -0.00246 0.01531 0.15228
A2
-0.00993 -0.01757 0.00233 -0.03081 0.00976
A3
0.00085 -0.00092 0.00063 -0.00093 0.00233
A4
-0.00052 -0.00231 -0.00014 -0.00036 -0.00017
A5
0.00001 -0.00094 -0.00002 -0.00001 0.00004
A2
A3
A4
A5
A2
0.14960
A3
0.00053 -0.00034
A4
-0.00068 -0.00013 0.05805
A5
0.00029 -0.00011 -0.00001 0.00229
ITU= 1 1 1 1 1 -1 1 0
Use linear search instead of GDIIS.
Eigenvalues --- -0.00042 0.00230 0.00833 0.05804 0.13841
Eigenvalues --0.16007 0.56748 1.21741 1.58754
Eigenvalue
1 is -4.25D-04 should be greater than
0.000000 Eigenvector:
A3
R3
A5
A1
R2
1
0.99649 -0.07072 0.04133 -0.01662 -0.00213
A4
A2
R4
R1
1
0.00196 -0.00157 0.00075 -0.00051
RFO step: Lambda=-8.43062594D-04 EMin=-4.24608185D-04
Skip linear search -- no minimum in search direction.
Iteration 1 RMS(Cart)= 0.21746458 RMS(Int)= 0.26904402
Iteration 2 RMS(Cart)= 0.24326952 RMS(Int)= 0.20315714
Iteration 3 RMS(Cart)= 0.25350185 RMS(Int)= 0.13722469
Iteration 4 RMS(Cart)= 0.25904578 RMS(Int)= 0.07206497
Iteration 5 RMS(Cart)= 0.26212430 RMS(Int)= 0.01860395
Iteration 6 RMS(Cart)= 0.02692981 RMS(Int)= 0.00016267
Iteration 7 RMS(Cart)= 0.00038066 RMS(Int)= 0.00000003
Iteration 8 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000
ITry= 1 IFail=0 DXMaxC= 2.66D+00 DCOld= 1.00D+10 DXMaxT= 1.65D+00 DXLimC= 3.00D
+00 Rises=F
Variable
Old X
-DE/DX Delta X Delta X Delta X
New X
(Linear)
(Quad) (Total)
R1
2.14300 -0.00050 0.00000 0.00121 0.00121 2.14421
R2
2.26748 -0.01142 0.00000 -0.00816 -0.00816 2.25932
R3
5.97521 -0.00026 0.00000 -0.00990 -0.00990 5.96532
R4
1.40668 -0.00094 0.00000 -0.00248 -0.00248 1.40420
A1
2.09664 0.00008 0.00000 0.01355 0.01355 2.11018
A2
3.12704 0.00216 0.00000 0.01587 0.01587 3.14291
A3
1.65480 -0.00057 0.00000 -1.00201 -1.00201 0.65279
A4
3.14259 -0.00013 0.00000 -0.00463 -0.00463 3.13796
A5
3.29933 -0.00002 0.00000 -0.04732 -0.04732 3.25201
Item
Value
Threshold Converged?
Maximum Force
0.011416
0.000450
NO
RMS
Force
0.003895
0.000300
NO
Maximum Displacement
2.658170
0.001800
NO
RMS
Displacement
1.223702
0.001200
NO
Predicted change in Energy=-8.313620D-04
Lowest energy point so far. Saving SCF results.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Leave Link 103 at Fri Oct 30 15:58:23 2015, MaxMem=
.0
(Enter /apps/gaussian/g09/l202.exe)

536870912 cpu:

Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.813255
0.246988 -0.022666
2
7
0
0.643871
0.980761 -0.871403
3
8
0
0.989704 -0.524585
0.873409
4
1
0
2.865920 -0.140616
1.070201
5
1
0
2.716487 -0.695590
1.541186
--------------------------------------------------------------------Distance matrix (angstroms):
1
2
3
4
5
1 N
0.000000
2 N
1.134667 0.000000
3 O
1.195580 2.330244 0.000000
4 H
2.357547 3.156709 1.925187 0.000000
5 H
2.637495 3.595342 1.859287 0.743071 0.000000
Stoichiometry
H2N2O
Framework group C1[X(H2N2O)]
Deg. of freedom
9
Full point group
C1
NOp 1
RotChk: IX=1 Diff= 1.76D+00
Largest Abelian subgroup
C1
NOp 1
Largest concise Abelian subgroup C1
NOp 1
Standard orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.240401
0.092089 -0.000806
2
7
0
1.341081 -0.183544 -0.000922
3
8
0
-0.918993
0.383992
0.002053
4
1
0
-1.558211 -1.431818
0.026167
5
1
0
-2.160222 -0.999931 -0.030496
--------------------------------------------------------------------Rotational constants (GHZ):
93.7112658
10.7844115
9.6720417
Leave Link 202 at Fri Oct 30 15:58:23 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l301.exe)
Standard basis: 6-31G(d) (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are
49 symmetry adapted cartesian basis functions of A symmetry.
There are
49 symmetry adapted basis functions of A symmetry.
49 basis functions,
92 primitive gaussians,
49 cartesian basis functio
ns
12 alpha electrons
12 beta electrons
nuclear repulsion energy
70.7230152074 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn=
0 IRanWt=
-1 IRanGd=
0 ICorTp=0 IEmpDi=141
NAtoms=
5 NActive=
5 NUniq=
5 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.
R6Disp: Grimme-D3(BJ) Dispersion energy=
-0.0031890292 Hartrees.
Nuclear repulsion after empirical dispersion term =
70.7198261782 Hartree
s.
Leave Link 301 at Fri Oct 30 15:58:23 2015, MaxMem= 536870912 cpu:
0

.1
(Enter /apps/gaussian/g09/l302.exe)
NPDir=0 NMtPBC=
1 NCelOv=
1 NCel=
1 NClECP=
1 NCelD=
1
NCelK=
1 NCelE2=
1 NClLst=
1 CellRange=
0.0.
One-electron integrals computed using PRISM.
NBasis=
49 RedAO= T EigKep= 1.20D-03 NBF=
49
NBsUse=
49 1.00D-06 EigRej= -1.00D+00 NBFU=
49
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn=
0 IRanWt=
-1 IRanGd=
0 AccXCQ= 0
.00D+00.
Generated NRdTot=
0 NPtTot=
0 NUsed=
0 NTot=
32
NSgBfM=
49
49
49
49
49 MxSgAt=
5 MxSgA2=
5.
Leave Link 302 at Fri Oct 30 15:58:23 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Fri Oct 30 15:58:23 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l401.exe)
Initial guess from the checkpoint file: "/project/kinetics/fmutunga/vdw/Gau-73
36.chk"
B after Tr=
0.000000
0.000000
0.000000
Rot= -0.652478
0.000932 -0.002102
0.757804 Ang= 261.46 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Generating alternative initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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.
Harris En= -185.815898591939
Leave Link 401 at Fri Oct 30 15:58:23 2015, MaxMem= 536870912 cpu:
0
.2
(Enter /apps/gaussian/g09/l502.exe)
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 ints in memory in canonical form, NReq=101679235.
IVT= 100059392 IEndB= 100059392 NGot= 536870912 MDV= 436060596
LenX= 436060596 LenY= 436057754
Requested convergence on RMS density matrix=1.00D-08 within**** cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on
energy=1.00D-06.
No special actions if energy rises.
FoFCou: FMM=F IPFlag=
0 FMFlag=
0 FMFlg1=
0
NFxFlg=
0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl=
600 IOpCl= 0 I1Cent=
0 NGrid=
0
NMat0=
1 NMatS0= 1225 NMatT0=
0 NMatD0=
1 NMtDS0=
0 NMtDT

0=
0
Symmetry not used in FoFCou.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E= -185.437475107222
DIIS: error= 6.16D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -185.437475107222
IErMin= 1 ErrMin= 6.16D-02
ErrMax= 6.16D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-01 BMatP= 2.25D-01
IDIUse=3 WtCom= 3.84D-01 WtEn= 6.16D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff:
0.100D+01
Recover alternate guess density for next cycle.
RMSDP=1.73D-02 MaxDP=1.39D-01
OVMax= 0.00D+00
Cycle 2 Pass 0 IDiag 1:
E= -185.735855173489
Delta-E=
-0.298380066268 Rises=F Damp=F
DIIS: error= 4.97D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -185.735855173489
IErMin= 2 ErrMin= 4.97D-02
ErrMax= 4.97D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-01 BMatP= 2.25D-01
IDIUse=3 WtCom= 5.03D-01 WtEn= 4.97D-01
Coeff-Com: 0.283D+00 0.717D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff:
0.142D+00 0.858D+00
Gap=
0.242 Goal= None
Shift=
0.000
RMSDP=1.07D-02 MaxDP=1.35D-01 DE=-2.98D-01 OVMax= 1.93D-01
Cycle 3 Pass 0 IDiag 1:
E= -185.628166374206
Delta-E=
0.107688799283 Rises=F Damp=F
DIIS: error= 7.33D-02 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin= -185.735855173489
IErMin= 2 ErrMin= 4.97D-02
ErrMax= 7.33D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-01 BMatP= 1.01D-01
IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00
Coeff-En: 0.000D+00 0.675D+00 0.325D+00
Coeff:
0.000D+00 0.675D+00 0.325D+00
Gap=
0.288 Goal= None
Shift=
0.000
RMSDP=5.36D-03 MaxDP=8.40D-02 DE= 1.08D-01 OVMax= 1.05D-01
Cycle 4 Pass 0 IDiag 1:
E= -185.805997021210
Delta-E=
-0.177830647004 Rises=F Damp=F
DIIS: error= 1.16D-02 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -185.805997021210
IErMin= 4 ErrMin= 1.16D-02
ErrMax= 1.16D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.91D-03 BMatP= 1.01D-01
IDIUse=3 WtCom= 8.84D-01 WtEn= 1.16D-01
Coeff-Com: 0.105D-02 0.113D+00-0.750D-01 0.961D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff:
0.924D-03 0.997D-01-0.663D-01 0.966D+00
Gap=
0.299 Goal= None
Shift=
0.000
RMSDP=1.27D-03 MaxDP=1.50D-02 DE=-1.78D-01 OVMax= 2.26D-02
Cycle 5 Pass 0 IDiag 1:
E= -185.809652451959
Delta-E=
-0.003655430749 Rises=F Damp=F
DIIS: error= 3.38D-03 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -185.809652451959
IErMin= 5 ErrMin= 3.38D-03
ErrMax= 3.38D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.60D-04 BMatP= 5.91D-03
IDIUse=3 WtCom= 9.66D-01 WtEn= 3.38D-02
Coeff-Com: 0.132D-02 0.549D-01-0.432D-01 0.602D+00 0.385D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.104D+00 0.896D+00
Coeff:
0.128D-02 0.530D-01-0.417D-01 0.585D+00 0.402D+00

Gap=
0.300 Goal= None
Shift=
0.000
RMSDP=5.37D-04 MaxDP=8.28D-03 DE=-3.66D-03 OVMax= 1.26D-02
Cycle 6 Pass 0 IDiag 1:
E= -185.810023048723
Delta-E=
-0.000370596765 Rises=F Damp=F
DIIS: error= 2.42D-03 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -185.810023048723
IErMin= 6 ErrMin= 2.42D-03
ErrMax= 2.42D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-04 BMatP= 7.60D-04
IDIUse=3 WtCom= 9.76D-01 WtEn= 2.42D-02
Coeff-Com: 0.154D-03 0.105D-01-0.138D-01 0.218D+00 0.385D+00 0.400D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.328D+00 0.672D+00
Coeff:
0.150D-03 0.103D-01-0.134D-01 0.213D+00 0.384D+00 0.407D+00
Gap=
0.299 Goal= None
Shift=
0.000
RMSDP=2.37D-04 MaxDP=2.93D-03 DE=-3.71D-04 OVMax= 5.50D-03
Cycle 7 Pass 0 IDiag 1:
E= -185.810255556169
Delta-E=
-0.000232507446 Rises=F Damp=F
DIIS: error= 9.88D-05 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -185.810255556169
IErMin= 7 ErrMin= 9.88D-05
ErrMax= 9.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.65D-07 BMatP= 2.85D-04
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.286D-04 0.957D-04-0.168D-02 0.332D-01 0.102D+00 0.123D+00
Coeff-Com: 0.744D+00
Coeff:
-0.286D-04 0.957D-04-0.168D-02 0.332D-01 0.102D+00 0.123D+00
Coeff:
0.744D+00
Gap=
0.299 Goal= None
Shift=
0.000
RMSDP=1.68D-05 MaxDP=1.91D-04 DE=-2.33D-04 OVMax= 1.58D-04
Cycle 8 Pass 0 IDiag 1:
E= -185.810256091079
Delta-E=
-0.000000534909 Rises=F Damp=F
DIIS: error= 9.31D-06 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -185.810256091079
IErMin= 8 ErrMin= 9.31D-06
ErrMax= 9.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.68D-09 BMatP= 6.65D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.696D-05-0.163D-03 0.165D-04 0.235D-02 0.127D-01 0.163D-01
Coeff-Com: 0.135D+00 0.833D+00
Coeff:
-0.696D-05-0.163D-03 0.165D-04 0.235D-02 0.127D-01 0.163D-01
Coeff:
0.135D+00 0.833D+00
Gap=
0.299 Goal= None
Shift=
0.000
RMSDP=1.48D-06 MaxDP=1.91D-05 DE=-5.35D-07 OVMax= 2.40D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 9 Pass 1 IDiag 1:
E= -185.810266402471
Delta-E=
-0.000010311392 Rises=F Damp=F
DIIS: error= 4.01D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -185.810266402471
IErMin= 1 ErrMin= 4.01D-06
ErrMax= 4.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.27D-10 BMatP= 9.27D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff:
0.100D+01
Gap=
0.299 Goal= None
Shift=
0.000
RMSDP=1.48D-06 MaxDP=1.91D-05 DE=-1.03D-05 OVMax= 2.77D-05
Cycle 10 Pass 1 IDiag 1:
E= -185.810266401037
Delta-E=
0.000000001434 Rises=F Damp=F
DIIS: error= 8.55D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 1 EnMin= -185.810266402471
IErMin= 1 ErrMin= 4.01D-06
ErrMax= 8.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D-09 BMatP= 9.27D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.692D+00 0.308D+00

Coeff:
0.692D+00 0.308D+00
Gap=
0.299 Goal= None
Shift=
0.000
RMSDP=1.06D-06 MaxDP=1.27D-05 DE= 1.43D-09 OVMax= 2.50D-05
Cycle 11 Pass 1 IDiag 1:
E= -185.810266403331
Delta-E=
-0.000000002294 Rises=F Damp=F
DIIS: error= 2.69D-06 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -185.810266403331
IErMin= 3 ErrMin= 2.69D-06
ErrMax= 2.69D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.32D-10 BMatP= 9.27D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.720D-01 0.259D+00 0.669D+00
Coeff:
0.720D-01 0.259D+00 0.669D+00
Gap=
0.299 Goal= None
Shift=
0.000
RMSDP=3.04D-07 MaxDP=4.46D-06 DE=-2.29D-09 OVMax= 6.40D-06
Cycle 12 Pass 1 IDiag 1:
E= -185.810266403628
Delta-E=
-0.000000000297 Rises=F Damp=F
DIIS: error= 1.22D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -185.810266403628
IErMin= 4 ErrMin= 1.22D-06
ErrMax= 1.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.30D-11 BMatP= 4.32D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.238D-02 0.155D+00 0.431D+00 0.416D+00
Coeff:
-0.238D-02 0.155D+00 0.431D+00 0.416D+00
Gap=
0.299 Goal= None
Shift=
0.000
RMSDP=1.08D-07 MaxDP=1.69D-06 DE=-2.97D-10 OVMax= 2.24D-06
Cycle 13 Pass 1 IDiag 1:
E= -185.810266403670
Delta-E=
-0.000000000042 Rises=F Damp=F
DIIS: error= 2.58D-07 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -185.810266403670
IErMin= 5 ErrMin= 2.58D-07
ErrMax= 2.58D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-12 BMatP= 6.30D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.613D-02 0.508D-01 0.108D+00 0.198D+00 0.649D+00
Coeff:
-0.613D-02 0.508D-01 0.108D+00 0.198D+00 0.649D+00
Gap=
0.299 Goal= None
Shift=
0.000
RMSDP=2.68D-08 MaxDP=3.41D-07 DE=-4.19D-11 OVMax= 4.48D-07
Cycle 14 Pass 1 IDiag 1:
E= -185.810266403673
Delta-E=
-0.000000000003 Rises=F Damp=F
DIIS: error= 3.26D-08 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -185.810266403673
IErMin= 6 ErrMin= 3.26D-08
ErrMax= 3.26D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.22D-14 BMatP= 3.22D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.145D-02 0.100D-01 0.135D-01 0.364D-01 0.140D+00 0.801D+00
Coeff:
-0.145D-02 0.100D-01 0.135D-01 0.364D-01 0.140D+00 0.801D+00
Gap=
0.299 Goal= None
Shift=
0.000
RMSDP=3.79D-09 MaxDP=4.50D-08 DE=-2.56D-12 OVMax= 9.02D-08
SCF Done: E(RB3LYP) = -185.810266404
A.U. after 14 cycles
NFock= 14 Conv=0.38D-08
-V/T= 2.0083
KE= 1.842825333311D+02 PE=-5.761613776665D+02 EE= 1.353487517535D+02
Leave Link 502 at Fri Oct 30 15:58:26 2015, MaxMem= 536870912 cpu:
2
.1
(Enter /apps/gaussian/g09/l701.exe)
Compute integral first derivatives.
... and contract with generalized density number 0.
R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient.
Leave Link 701 at Fri Oct 30 15:58:26 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l702.exe)

L702 exits ... SP integral derivatives will be done elsewhere.


Leave Link 702 at Fri Oct 30 15:58:26 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l703.exe)
Compute integral first derivatives, UseDBF=F ICtDFT=
0.
Integral derivatives from FoFJK, PRISM(SPDF).
Calling FoFJK, ICntrl=
2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMat
S=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl=
2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf=
0 NMat= 1 IRICut=
1 DoRegI=T DoRafI=F ISym2E= 0.
FoFCou: FMM=F IPFlag=
0 FMFlag=
100000 FMFlg1=
800
NFxFlg=
0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl=
2127 IOpCl= 0 I1Cent=
0 NGrid=
0
NMat0=
1 NMatS0=
1 NMatT0=
0 NMatD0=
1 NMtDS0=
0 NMtDT
0=
0
Symmetry not used in FoFCou.
Leave Link 703 at Fri Oct 30 15:58:26 2015, MaxMem= 536870912 cpu:
0
.6
(Enter /apps/gaussian/g09/l716.exe)
Dipole
=-2.21254757D-02 6.68746959D-02-4.20376377D-03
***** Axes restored to original set *****
------------------------------------------------------------------Center
Atomic
Forces (Hartrees/Bohr)
Number
Number
X
Y
Z
------------------------------------------------------------------1
7
-0.009567194 -0.008675755
0.006760818
2
7
0.003925758
0.002021732 -0.001199995
3
8
-0.044548608
0.004453056 -0.018491424
4
1
0.025535163 -0.003374216
0.010998279
5
1
0.024654881
0.005575183
0.001932322
------------------------------------------------------------------Cartesian Forces: Max
0.044548608 RMS
0.016343929
Leave Link 716 at Fri Oct 30 15:58:26 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l103.exe)
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max
0.211068871 RMS
0.079943125
Search for a local minimum.
Step number 9 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
RMS Force = .79943D-01 SwitMx=.10000D-02 MixMth= 1
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points
7
9
8
DE= 2.80D-02 DEPred=-8.31D-04 R=-3.36D+01
Trust test=-3.36D+01 RLast= 1.00D+00 DXMaxT set to 8.24D-01
The second derivative matrix:
R1
R2
R3
R4
A1
R1
1.28296
R2
0.16289 2.02862
R3
-0.00488 -0.04459 0.01944
R4
0.00148 0.07849 -0.01154 0.56967
A1
0.00335 -0.02870 0.00434 0.01392 0.15773
A2
-0.02017 -0.11845 0.01919 -0.04184 0.02541
A3
-0.01361 -0.03014 0.04328 -0.00945 0.03643
A4
-0.00036 0.00331 0.00025 0.00007 0.00000

A5

0.00008 -0.00172 -0.00037 -0.00003 -0.00021


A2
A3
A4
A5
A2
0.20937
A3
0.09811 0.21316
A4
-0.00119 0.00095 0.05812
A5
-0.00027 -0.00172 -0.00003 0.00231
ITU= -1 1 1 1 1 1 -1 1 0
Use linear search instead of GDIIS.
Energy rises -- skip Quadratic/GDIIS search.
Quartic linear search produced a step of -0.45539.
Iteration 1 RMS(Cart)= 0.24041027 RMS(Int)= 0.09167417
Iteration 2 RMS(Cart)= 0.26054008 RMS(Int)= 0.02911948
Iteration 3 RMS(Cart)= 0.09185486 RMS(Int)= 0.00180179
Iteration 4 RMS(Cart)= 0.00235814 RMS(Int)= 0.00000104
Iteration 5 RMS(Cart)= 0.00000252 RMS(Int)= 0.00000000
Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
ITry= 1 IFail=0 DXMaxC= 1.31D+00 DCOld= 1.00D+10 DXMaxT= 8.24D-01 DXLimC= 3.00D
+00 Rises=T
Variable
Old X
-DE/DX Delta X Delta X Delta X
New X
(Linear)
(Quad) (Total)
R1
2.14421 -0.01413 -0.00055 0.00000 -0.00055 2.14366
R2
2.25932 -0.02331 0.00372 0.00000 0.00372 2.26303
R3
5.96532 0.04253 0.00451 0.00000 0.00451 5.96982
R4
1.40420 -0.00800 0.00113 0.00000 0.00113 1.40533
A1
2.11018 0.03387 -0.00617 0.00000 -0.00617 2.10402
A2
3.14291 0.09592 -0.00723 0.00000 -0.00723 3.13568
A3
0.65279 0.21107 0.45630 0.00000 0.45630 1.10910
A4
3.13796 0.00114 0.00211 0.00000 0.00211 3.14007
A5
3.25201 -0.00165 0.02155 0.00000 0.02155 3.27356
Item
Value
Threshold Converged?
Maximum Force
0.211069
0.000450
NO
RMS
Force
0.079943
0.000300
NO
Maximum Displacement
1.310829
0.001800
NO
RMS
Displacement
0.582617
0.001200
NO
Predicted change in Energy=-4.570543D-02
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Leave Link 103 at Fri Oct 30 15:58:26 2015, MaxMem= 536870912 cpu:
.0
(Enter /apps/gaussian/g09/l202.exe)
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.592837
0.196217 -0.032998
2
7
0
0.880038
0.979156 -0.801977
3
8
0
0.296043 -0.629355
0.782147
4
1
0
3.189996 -0.057001
1.087560
5
1
0
3.070324 -0.622059
1.555994
--------------------------------------------------------------------Distance matrix (angstroms):
1
2
3
4
5
1 N
0.000000
2 N
1.134375 0.000000
3 O
1.197546 2.331910 0.000000
4 H
2.839895 3.159094 2.965776 0.000000
5 H
3.054900 3.594617 2.880196 0.743668 0.000000
Stoichiometry
H2N2O
Framework group C1[X(H2N2O)]

Deg. of freedom
9
Full point group
C1
NOp 1
RotChk: IX=3 Diff= 3.86D-01
Largest Abelian subgroup
C1
NOp 1
Largest concise Abelian subgroup C1
NOp 1
Standard orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.203443
0.176662 -0.000668
2
7
0
1.254645 -0.249695 -0.001360
3
8
0
-0.908946
0.620172
0.001689
4
1
0
-1.115272 -2.338202
0.037503
5
1
0
-1.819774 -2.111941 -0.036819
--------------------------------------------------------------------Rotational constants (GHZ):
33.1142958
12.0240216
8.8219181
Leave Link 202 at Fri Oct 30 15:58:26 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l301.exe)
Standard basis: 6-31G(d) (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are
49 symmetry adapted cartesian basis functions of A symmetry.
There are
49 symmetry adapted basis functions of A symmetry.
49 basis functions,
92 primitive gaussians,
49 cartesian basis functio
ns
12 alpha electrons
12 beta electrons
nuclear repulsion energy
68.6404891653 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn=
0 IRanWt=
-1 IRanGd=
0 ICorTp=0 IEmpDi=141
NAtoms=
5 NActive=
5 NUniq=
5 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.
R6Disp: Grimme-D3(BJ) Dispersion energy=
-0.0029005418 Hartrees.
Nuclear repulsion after empirical dispersion term =
68.6375886235 Hartree
s.
Leave Link 301 at Fri Oct 30 15:58:26 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l302.exe)
NPDir=0 NMtPBC=
1 NCelOv=
1 NCel=
1 NClECP=
1 NCelD=
1
NCelK=
1 NCelE2=
1 NClLst=
1 CellRange=
0.0.
One-electron integrals computed using PRISM.
NBasis=
49 RedAO= T EigKep= 1.21D-03 NBF=
49
NBsUse=
49 1.00D-06 EigRej= -1.00D+00 NBFU=
49
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn=
0 IRanWt=
-1 IRanGd=
0 AccXCQ= 0
.00D+00.
Generated NRdTot=
0 NPtTot=
0 NUsed=
0 NTot=
32
NSgBfM=
49
49
49
49
49 MxSgAt=
5 MxSgA2=
5.
Leave Link 302 at Fri Oct 30 15:58:27 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Fri Oct 30 15:58:27 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l401.exe)

Lowest energy guess from the checkpoint file: "/project/kinetics/fmutunga/vdw/


Gau-7336.chk"
B after Tr=
0.000000
0.000000
0.000000
Rot= -0.624217
0.000083 -0.000771
0.781250 Ang= 257.25 deg.
Guess basis will be translated and rotated to current coordinates.
B after Tr=
0.000000
0.000000
0.000000
Rot=
0.999278
0.001555 -0.000129 -0.037970 Ang= 4.36 deg.
Guess basis will be translated and rotated to current coordinates.
CkInt1: FT= 5.45D-01
Max alpha theta= 20.186 degrees.
JPrj=2 DoOrth=T DoCkMO=T.
Leave Link 401 at Fri Oct 30 15:58:27 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l502.exe)
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 ints in memory in canonical form, NReq=101679235.
IVT= 100059392 IEndB= 100059392 NGot= 536870912 MDV= 436060596
LenX= 436060596 LenY= 436057754
Requested convergence on RMS density matrix=1.00D-08 within**** cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on
energy=1.00D-06.
No special actions if energy rises.
FoFCou: FMM=F IPFlag=
0 FMFlag=
0 FMFlg1=
0
NFxFlg=
0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl=
600 IOpCl= 0 I1Cent=
0 NGrid=
0
NMat0=
1 NMatS0= 1225 NMatT0=
0 NMatD0=
1 NMtDS0=
0 NMtDT
0=
0
Symmetry not used in FoFCou.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E= -185.835543114291
DIIS: error= 5.63D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -185.835543114291
IErMin= 1 ErrMin= 5.63D-03
ErrMax= 5.63D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-03 BMatP= 2.12D-03
IDIUse=3 WtCom= 9.44D-01 WtEn= 5.63D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff:
0.100D+01
Gap=
14.767 Goal= None
Shift=
0.000
GapD= 14.767 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=1.92D-03 MaxDP=1.65D-02
OVMax= 2.55D-02
Cycle 2 Pass 0 IDiag 1:
E= -185.836599834452
Delta-E=
-0.001056720161 Rises=F Damp=F
DIIS: error= 5.68D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -185.836599834452
IErMin= 1 ErrMin= 5.63D-03
ErrMax= 5.68D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-03 BMatP= 2.12D-03
IDIUse=3 WtCom= 9.43D-01 WtEn= 5.68D-02
Coeff-Com: 0.513D+00 0.487D+00
Coeff-En: 0.285D+00 0.715D+00
Coeff:
0.500D+00 0.500D+00
Gap=
0.326 Goal= None
Shift=
0.000
RMSDP=1.19D-03 MaxDP=1.58D-02 DE=-1.06D-03 OVMax= 2.35D-02
Cycle 3 Pass 0 IDiag 1:
E= -185.837121699980
Delta-E=

-0.000521865528 Rises=F Damp=F

DIIS: error= 5.65D-03 at cycle 3 NSaved= 3.


NSaved= 3 IEnMin= 3 EnMin= -185.837121699980
IErMin= 1 ErrMin= 5.63D-03
ErrMax= 5.65D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-03 BMatP= 2.12D-03
IDIUse=3 WtCom= 9.43D-01 WtEn= 5.65D-02
Coeff-Com: 0.989D-01 0.431D+00 0.470D+00
Coeff-En: 0.000D+00 0.438D+00 0.562D+00
Coeff:
0.933D-01 0.431D+00 0.475D+00
Gap=
0.322 Goal= None
Shift=
0.000
RMSDP=7.09D-04 MaxDP=8.83D-03 DE=-5.22D-04 OVMax= 1.71D-02
Cycle 4 Pass 0 IDiag 1:
E= -185.838069475094
Delta-E=
-0.000947775114 Rises=F Damp=F
DIIS: error= 2.83D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -185.838069475094
IErMin= 4 ErrMin= 2.83D-03
ErrMax= 2.83D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.07D-04 BMatP= 1.62D-03
IDIUse=3 WtCom= 9.72D-01 WtEn= 2.83D-02
EnCoef did
7 forward-backward iterations
Coeff-Com: -0.343D-02 0.285D+00 0.383D+00 0.335D+00
Coeff-En: 0.000D+00 0.442D-01 0.238D+00 0.718D+00
Coeff:
-0.334D-02 0.279D+00 0.379D+00 0.346D+00
Gap=
0.322 Goal= None
Shift=
0.000
RMSDP=2.67D-04 MaxDP=3.91D-03 DE=-9.48D-04 OVMax= 5.78D-03
Cycle 5 Pass 0 IDiag 1:
E= -185.838385215298
Delta-E=
-0.000315740204 Rises=F Damp=F
DIIS: error= 2.86D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -185.838385215298
IErMin= 5 ErrMin= 2.86D-04
ErrMax= 2.86D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.56D-06 BMatP= 4.07D-04
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.86D-03
Coeff-Com: -0.656D-02 0.853D-01 0.108D+00 0.151D+00 0.662D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff:
-0.654D-02 0.850D-01 0.107D+00 0.151D+00 0.663D+00
Gap=
0.322 Goal= None
Shift=
0.000
RMSDP=3.42D-05 MaxDP=5.01D-04 DE=-3.16D-04 OVMax= 6.80D-04
Cycle 6 Pass 0 IDiag 1:
E= -185.838389143321
Delta-E=
-0.000003928023 Rises=F Damp=F
DIIS: error= 3.28D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -185.838389143321
IErMin= 6 ErrMin= 3.28D-05
ErrMax= 3.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.27D-08 BMatP= 4.56D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.120D-02 0.115D-01 0.113D-01 0.235D-01 0.170D+00 0.785D+00
Coeff:
-0.120D-02 0.115D-01 0.113D-01 0.235D-01 0.170D+00 0.785D+00
Gap=
0.322 Goal= None
Shift=
0.000
RMSDP=4.11D-06 MaxDP=4.20D-05 DE=-3.93D-06 OVMax= 4.86D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 7 Pass 1 IDiag 1:
E= -185.838397584660
Delta-E=
-0.000008441339 Rises=F Damp=F
DIIS: error= 8.20D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -185.838397584660
IErMin= 1 ErrMin= 8.20D-06
ErrMax= 8.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.81D-09 BMatP= 3.81D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff:
0.100D+01
Gap=
0.322 Goal= None
Shift=
0.000
RMSDP=4.11D-06 MaxDP=4.20D-05 DE=-8.44D-06 OVMax= 2.14D-05
Cycle 8 Pass 1 IDiag 1:
E= -185.838397587648
Delta-E=

-0.000000002988 Rises=F Damp=F

DIIS: error= 6.17D-06 at cycle 2 NSaved= 2.


NSaved= 2 IEnMin= 2 EnMin= -185.838397587648
IErMin= 2 ErrMin= 6.17D-06
ErrMax= 6.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-09 BMatP= 3.81D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.331D+00 0.669D+00
Coeff:
0.331D+00 0.669D+00
Gap=
0.322 Goal= None
Shift=
0.000
RMSDP=1.13D-06 MaxDP=1.57D-05 DE=-2.99D-09 OVMax= 2.13D-05
Cycle 9 Pass 1 IDiag 1:
E= -185.838397586587
Delta-E=
0.000000001061 Rises=F Damp=F
DIIS: error= 7.50D-06 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin= -185.838397587648
IErMin= 2 ErrMin= 6.17D-06
ErrMax= 7.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-09 BMatP= 1.57D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.205D-01 0.568D+00 0.411D+00
Coeff:
0.205D-01 0.568D+00 0.411D+00
Gap=
0.322 Goal= None
Shift=
0.000
RMSDP=8.17D-07 MaxDP=1.21D-05 DE= 1.06D-09 OVMax= 2.03D-05
Cycle 10 Pass 1 IDiag 1:
E= -185.838397588512
Delta-E=
-0.000000001925 Rises=F Damp=F
DIIS: error= 2.85D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -185.838397588512
IErMin= 4 ErrMin= 2.85D-06
ErrMax= 2.85D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.16D-10 BMatP= 1.57D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.121D-01 0.390D+00 0.322D+00 0.300D+00
Coeff:
-0.121D-01 0.390D+00 0.322D+00 0.300D+00
Gap=
0.322 Goal= None
Shift=
0.000
RMSDP=2.97D-07 MaxDP=3.92D-06 DE=-1.92D-09 OVMax= 6.62D-06
Cycle 11 Pass 1 IDiag 1:
E= -185.838397588837
Delta-E=
-0.000000000325 Rises=F Damp=F
DIIS: error= 1.79D-07 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -185.838397588837
IErMin= 5 ErrMin= 1.79D-07
ErrMax= 1.79D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-12 BMatP= 4.16D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.476D-02 0.819D-01 0.717D-01 0.986D-01 0.753D+00
Coeff:
-0.476D-02 0.819D-01 0.717D-01 0.986D-01 0.753D+00
Gap=
0.322 Goal= None
Shift=
0.000
RMSDP=2.53D-08 MaxDP=2.78D-07 DE=-3.25D-10 OVMax= 5.82D-07
Cycle 12 Pass 1 IDiag 1:
E= -185.838397588839
Delta-E=
-0.000000000002 Rises=F Damp=F
DIIS: error= 4.39D-08 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -185.838397588839
IErMin= 6 ErrMin= 4.39D-08
ErrMax= 4.39D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.47D-14 BMatP= 1.54D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.566D-03-0.928D-03 0.535D-03 0.480D-03 0.141D+00 0.859D+00
Coeff:
-0.566D-03-0.928D-03 0.535D-03 0.480D-03 0.141D+00 0.859D+00
Gap=
0.322 Goal= None
Shift=
0.000
RMSDP=6.07D-09 MaxDP=5.85D-08 DE=-1.88D-12 OVMax= 1.60D-07
SCF Done: E(RB3LYP) = -185.838397589
A.U. after 12 cycles
NFock= 12 Conv=0.61D-08
-V/T= 2.0093
KE= 1.841328994631D+02 PE=-5.718917497733D+02 EE= 1.332828640979D+02
Leave Link 502 at Fri Oct 30 15:58:29 2015, MaxMem= 536870912 cpu:
.9
(Enter /apps/gaussian/g09/l701.exe)
Compute integral first derivatives.

... and contract with generalized density number 0.


R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient.
Leave Link 701 at Fri Oct 30 15:58:29 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Fri Oct 30 15:58:29 2015, MaxMem= 536870912 cpu:
0
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(Enter /apps/gaussian/g09/l703.exe)
Compute integral first derivatives, UseDBF=F ICtDFT=
0.
Integral derivatives from FoFJK, PRISM(SPDF).
Calling FoFJK, ICntrl=
2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMat
S=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl=
2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf=
0 NMat= 1 IRICut=
1 DoRegI=T DoRafI=F ISym2E= 0.
FoFCou: FMM=F IPFlag=
0 FMFlag=
100000 FMFlg1=
800
NFxFlg=
0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl=
2127 IOpCl= 0 I1Cent=
0 NGrid=
0
NMat0=
1 NMatS0=
1 NMatT0=
0 NMatD0=
1 NMtDS0=
0 NMtDT
0=
0
Symmetry not used in FoFCou.
Leave Link 703 at Fri Oct 30 15:58:29 2015, MaxMem= 536870912 cpu:
0
.6
(Enter /apps/gaussian/g09/l716.exe)
Dipole
= 4.15944238D-03 7.38315463D-03-2.04829081D-03
***** Axes restored to original set *****
------------------------------------------------------------------Center
Atomic
Forces (Hartrees/Bohr)
Number
Number
X
Y
Z
------------------------------------------------------------------1
7
-0.001724585 -0.005398778
0.005676516
2
7
-0.000113635 -0.000769357
0.000690855
3
8
0.001042907
0.005761827 -0.006194913
4
1
0.001138688 -0.000303565
0.000497455
5
1
-0.000343374
0.000709874 -0.000669913
------------------------------------------------------------------Cartesian Forces: Max
0.006194913 RMS
0.003063723
Leave Link 716 at Fri Oct 30 15:58:29 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l103.exe)
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max
0.008447036 RMS
0.003306809
Search for a local minimum.
Step number 10 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
RMS Force = .33068D-02 SwitMx=.10000D-02 MixMth= 1
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points
9
8 10
The second derivative matrix:
R1
R2
R3
R4
A1
R1
1.28207
R2
0.16219 2.03122
R3
-0.00209 -0.04150 0.01088
R4
0.00103 0.07813 -0.01010 0.56944
A1
0.00552 -0.02764 -0.00271 0.01505 0.15252

A2
A3
A4
A5

-0.01408 -0.11270 0.00021 -0.03868 0.01023


0.00022 -0.01277 0.00134 -0.00229 0.00103
-0.00027 0.00387 0.00010 0.00011 -0.00033
-0.00003 -0.00198 -0.00007 -0.00009 0.00009
A2
A3
A4
A5
A2
0.16764
A3
0.00452 0.00917
A4
-0.00169 0.00047 0.05819
A5
0.00043 -0.00037 -0.00005 0.00231
ITU= 0 -1 1 1 1 1 1 -1 1 0
Use linear search instead of GDIIS.
Eigenvalues --0.00228 0.00820 0.01059 0.05817 0.14434
Eigenvalues --0.16536 0.56851 1.24902 2.07696
RFO step: Lambda=-1.02101337D-04 EMin= 2.27936067D-03
Quartic linear search produced a step of -0.31394.
Iteration 1 RMS(Cart)= 0.21619185 RMS(Int)= 0.01159843
Iteration 2 RMS(Cart)= 0.01192281 RMS(Int)= 0.00001807
Iteration 3 RMS(Cart)= 0.00002579 RMS(Int)= 0.00000000
Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
ITry= 1 IFail=0 DXMaxC= 4.65D-01 DCOld= 1.00D+10 DXMaxT= 8.24D-01 DXLimC= 3.00D
+00 Rises=F
Variable
Old X
-DE/DX Delta X Delta X Delta X
New X
(Linear)
(Quad) (Total)
R1
2.14366 -0.00043 -0.00021 0.00034 0.00013 2.14379
R2
2.26303 -0.00845 0.00140 -0.00427 -0.00288 2.26016
R3
5.96982 0.00035 0.00169 -0.00650 -0.00480 5.96502
R4
1.40533 -0.00091 0.00042 -0.00022 0.00021 1.40554
A1
2.10402 -0.00069 -0.00232 -0.00432 -0.00664 2.09738
A2
3.13568 0.00256 -0.00271 0.01255 0.00983 3.14551
A3
1.10910 0.00433 0.17132 -0.00221 0.16911 1.27820
A4
3.14007 0.00031 0.00079 0.00324 0.00403 3.14410
A5
3.27356 -0.00018 0.00809 -0.11394 -0.10585 3.16771
Item
Value
Threshold Converged?
Maximum Force
0.008447
0.000450
NO
RMS
Force
0.003307
0.000300
NO
Maximum Displacement
0.465290
0.001800
NO
RMS
Displacement
0.217779
0.001200
NO
Predicted change in Energy=-6.221581D-04
Lowest energy point so far. Saving SCF results.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Leave Link 103 at Fri Oct 30 15:58:29 2015, MaxMem= 536870912 cpu:
.0
(Enter /apps/gaussian/g09/l202.exe)
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.511639
0.180130 -0.037117
2
7
0
0.946235
0.954614 -0.742995
3
8
0
0.049822 -0.637902
0.703166
4
1
0
3.320044 -0.051446
1.078184
5
1
0
3.201496 -0.578438
1.589487
--------------------------------------------------------------------Distance matrix (angstroms):
1
2
3
4
5
1 N
0.000000
2 N
1.134443 0.000000
3 O
1.196023 2.330460 0.000000

4 H
3.030621 3.156552 3.343489 0.000000
5 H
3.233666 3.588443 3.274469 0.743777 0.000000
Stoichiometry
H2N2O
Framework group C1[X(H2N2O)]
Deg. of freedom
9
Full point group
C1
NOp 1
RotChk: IX=3 Diff= 5.55D-01
Largest Abelian subgroup
C1
NOp 1
Largest concise Abelian subgroup C1
NOp 1
Standard orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.112429
0.244833
0.000940
2
7
0
1.237033
0.095755 -0.000820
3
8
0
-1.072595
0.406656 -0.000153
4
1
0
-0.062857 -2.780708
0.007252
5
1
0
-0.802612 -2.856657 -0.006862
--------------------------------------------------------------------Rotational constants (GHZ):
27.0914079
12.3444845
8.4803668
Leave Link 202 at Fri Oct 30 15:58:29 2015, MaxMem= 536870912 cpu:
0
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(Enter /apps/gaussian/g09/l301.exe)
Standard basis: 6-31G(d) (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are
49 symmetry adapted cartesian basis functions of A symmetry.
There are
49 symmetry adapted basis functions of A symmetry.
49 basis functions,
92 primitive gaussians,
49 cartesian basis functio
ns
12 alpha electrons
12 beta electrons
nuclear repulsion energy
68.1937816400 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn=
0 IRanWt=
-1 IRanGd=
0 ICorTp=0 IEmpDi=141
NAtoms=
5 NActive=
5 NUniq=
5 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.
R6Disp: Grimme-D3(BJ) Dispersion energy=
-0.0027364008 Hartrees.
Nuclear repulsion after empirical dispersion term =
68.1910452392 Hartree
s.
Leave Link 301 at Fri Oct 30 15:58:30 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l302.exe)
NPDir=0 NMtPBC=
1 NCelOv=
1 NCel=
1 NClECP=
1 NCelD=
1
NCelK=
1 NCelE2=
1 NClLst=
1 CellRange=
0.0.
One-electron integrals computed using PRISM.
NBasis=
49 RedAO= T EigKep= 1.21D-03 NBF=
49
NBsUse=
49 1.00D-06 EigRej= -1.00D+00 NBFU=
49
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn=
0 IRanWt=
-1 IRanGd=
0 AccXCQ= 0
.00D+00.
Generated NRdTot=
0 NPtTot=
0 NUsed=
0 NTot=
32
NSgBfM=
49
49
49
49
49 MxSgAt=
5 MxSgA2=
5.
Leave Link 302 at Fri Oct 30 15:58:30 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l303.exe)

DipDrv: MaxL=1.
Leave Link 303 at Fri Oct 30 15:58:30 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l401.exe)
Initial guess from the checkpoint file: "/project/kinetics/fmutunga/vdw/Gau-73
36.chk"
B after Tr=
0.000000
0.000000
0.000000
Rot=
0.986351
0.000155 -0.000028 -0.164656 Ang= 18.95 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Generating alternative initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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.
Harris En= -185.842470121021
Leave Link 401 at Fri Oct 30 15:58:30 2015, MaxMem= 536870912 cpu:
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.2
(Enter /apps/gaussian/g09/l502.exe)
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 ints in memory in canonical form, NReq=101679235.
IVT= 100059392 IEndB= 100059392 NGot= 536870912 MDV= 436060596
LenX= 436060596 LenY= 436057754
Requested convergence on RMS density matrix=1.00D-08 within**** cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on
energy=1.00D-06.
No special actions if energy rises.
FoFCou: FMM=F IPFlag=
0 FMFlag=
0 FMFlg1=
0
NFxFlg=
0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl=
600 IOpCl= 0 I1Cent=
0 NGrid=
0
NMat0=
1 NMatS0= 1225 NMatT0=
0 NMatD0=
1 NMtDS0=
0 NMtDT
0=
0
Symmetry not used in FoFCou.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E= -185.827816167824
DIIS: error= 1.18D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -185.827816167824
IErMin= 1 ErrMin= 1.18D-02
ErrMax= 1.18D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.88D-03 BMatP= 6.88D-03
IDIUse=3 WtCom= 8.82D-01 WtEn= 1.18D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff:
0.100D+01
Recover alternate guess density for next cycle.
RMSDP=5.43D-03 MaxDP=4.41D-02
OVMax= 0.00D+00

Cycle 2 Pass 0 IDiag 1:


E= -185.766257557752
Delta-E=
0.061558610072 Rises=F Damp=F
Switch densities from cycles 1 and 2 for lowest energy.
DIIS: error= 4.98D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 1 EnMin= -185.827816167824
IErMin= 1 ErrMin= 1.18D-02
ErrMax= 4.98D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.88D-02 BMatP= 6.88D-03
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.941D+00 0.592D-01
Coeff:
0.941D+00 0.592D-01
Gap=
0.315 Goal= None
Shift=
0.000
RMSDP=2.53D-03 MaxDP=2.63D-02 DE= 6.16D-02 OVMax= 8.16D-02
Cycle 3 Pass 0 IDiag 1:
E= -185.837537195937
Delta-E=
-0.071279638185 Rises=F Damp=F
DIIS: error= 5.98D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -185.837537195937
IErMin= 3 ErrMin= 5.98D-03
ErrMax= 5.98D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.48D-03 BMatP= 6.88D-03
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.356D-01 0.106D+00 0.930D+00
Coeff:
-0.356D-01 0.106D+00 0.930D+00
Gap=
0.322 Goal= None
Shift=
0.000
RMSDP=5.61D-04 MaxDP=8.73D-03 DE=-7.13D-02 OVMax= 1.14D-02
Cycle 4 Pass 0 IDiag 1:
E= -185.838526521902
Delta-E=
-0.000989325965 Rises=F Damp=F
DIIS: error= 1.45D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -185.838526521902
IErMin= 4 ErrMin= 1.45D-03
ErrMax= 1.45D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.26D-04 BMatP= 1.48D-03
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.212D-01 0.289D-01 0.362D+00 0.630D+00
Coeff:
-0.212D-01 0.289D-01 0.362D+00 0.630D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=3.21D-04 MaxDP=4.04D-03 DE=-9.89D-04 OVMax= 7.82D-03
Cycle 5 Pass 0 IDiag 1:
E= -185.838454421525
Delta-E=
0.000072100377 Rises=F Damp=F
DIIS: error= 2.18D-03 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 4 EnMin= -185.838526521902
IErMin= 4 ErrMin= 1.45D-03
ErrMax= 2.18D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.12D-04 BMatP= 1.26D-04
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.115D-01 0.713D-02 0.159D+00 0.549D+00 0.297D+00
Coeff:
-0.115D-01 0.713D-02 0.159D+00 0.549D+00 0.297D+00
Gap=
0.322 Goal= None
Shift=
0.000
RMSDP=2.05D-04 MaxDP=2.49D-03 DE= 7.21D-05 OVMax= 4.96D-03
Cycle 6 Pass 0 IDiag 1:
E= -185.838627794112
Delta-E=
-0.000173372587 Rises=F Damp=F
DIIS: error= 8.06D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -185.838627794112
IErMin= 6 ErrMin= 8.06D-05
ErrMax= 8.06D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.58D-07 BMatP= 1.26D-04
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.217D-02 0.276D-03 0.244D-01 0.130D+00 0.915D-01 0.756D+00
Coeff:
-0.217D-02 0.276D-03 0.244D-01 0.130D+00 0.915D-01 0.756D+00
Gap=
0.322 Goal= None
Shift=
0.000
RMSDP=1.36D-05 MaxDP=1.49D-04 DE=-1.73D-04 OVMax= 1.94D-04
Cycle 7 Pass 0 IDiag 1:
E= -185.838628173990
Delta-E=
-0.000000379878 Rises=F Damp=F
DIIS: error= 1.54D-05 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -185.838628173990
IErMin= 7 ErrMin= 1.54D-05

ErrMax= 1.54D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.77D-08 BMatP= 4.58D-07


IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.208D-03-0.287D-03 0.280D-03 0.149D-01 0.126D-01 0.220D+00
Coeff-Com: 0.753D+00
Coeff:
-0.208D-03-0.287D-03 0.280D-03 0.149D-01 0.126D-01 0.220D+00
Coeff:
0.753D+00
Gap=
0.322 Goal= None
Shift=
0.000
RMSDP=2.87D-06 MaxDP=2.59D-05 DE=-3.80D-07 OVMax= 3.38D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 8 Pass 1 IDiag 1:
E= -185.838622737271
Delta-E=
0.000005436719 Rises=F Damp=F
DIIS: error= 7.13D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -185.838622737271
IErMin= 1 ErrMin= 7.13D-06
ErrMax= 7.13D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.43D-09 BMatP= 2.43D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff:
0.100D+01
Gap=
0.322 Goal= None
Shift=
0.000
RMSDP=2.87D-06 MaxDP=2.59D-05 DE= 5.44D-06 OVMax= 1.94D-05
Cycle 9 Pass 1 IDiag 1:
E= -185.838622739347
Delta-E=
-0.000000002076 Rises=F Damp=F
DIIS: error= 2.74D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -185.838622739347
IErMin= 2 ErrMin= 2.74D-06
ErrMax= 2.74D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.70D-10 BMatP= 2.43D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.207D+00 0.793D+00
Coeff:
0.207D+00 0.793D+00
Gap=
0.322 Goal= None
Shift=
0.000
RMSDP=8.58D-07 MaxDP=9.35D-06 DE=-2.08D-09 OVMax= 1.80D-05
Cycle 10 Pass 1 IDiag 1:
E= -185.838622738615
Delta-E=
0.000000000732 Rises=F Damp=F
DIIS: error= 5.81D-06 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin= -185.838622739347
IErMin= 2 ErrMin= 2.74D-06
ErrMax= 5.81D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.40D-09 BMatP= 4.70D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.559D-01 0.620D+00 0.324D+00
Coeff:
0.559D-01 0.620D+00 0.324D+00
Gap=
0.322 Goal= None
Shift=
0.000
RMSDP=6.30D-07 MaxDP=7.89D-06 DE= 7.32D-10 OVMax= 1.51D-05
Cycle 11 Pass 1 IDiag 1:
E= -185.838622739673
Delta-E=
-0.000000001058 Rises=F Damp=F
DIIS: error= 1.38D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -185.838622739673
IErMin= 4 ErrMin= 1.38D-06
ErrMax= 1.38D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.25D-10 BMatP= 4.70D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.422D-02 0.290D+00 0.233D+00 0.482D+00
Coeff:
-0.422D-02 0.290D+00 0.233D+00 0.482D+00
Gap=
0.322 Goal= None
Shift=
0.000
RMSDP=1.87D-07 MaxDP=2.47D-06 DE=-1.06D-09 OVMax= 3.76D-06
Cycle 12 Pass 1 IDiag 1:
E= -185.838622739760
Delta-E=
-0.000000000087 Rises=F Damp=F
DIIS: error= 6.42D-07 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -185.838622739760
IErMin= 5 ErrMin= 6.42D-07
ErrMax= 6.42D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.76D-11 BMatP= 1.25D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00

Coeff-Com: -0.667D-02 0.151D+00 0.131D+00 0.339D+00 0.386D+00


Coeff:
-0.667D-02 0.151D+00 0.131D+00 0.339D+00 0.386D+00
Gap=
0.322 Goal= None
Shift=
0.000
RMSDP=5.12D-08 MaxDP=7.03D-07 DE=-8.72D-11 OVMax= 9.54D-07
Cycle 13 Pass 1 IDiag 1:
E= -185.838622739773
Delta-E=
-0.000000000012 Rises=F Damp=F
DIIS: error= 1.71D-08 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -185.838622739773
IErMin= 6 ErrMin= 1.71D-08
ErrMax= 1.71D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.76D-14 BMatP= 1.76D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.888D-03 0.104D-01 0.856D-02 0.318D-01 0.450D-01 0.905D+00
Coeff:
-0.888D-03 0.104D-01 0.856D-02 0.318D-01 0.450D-01 0.905D+00
Gap=
0.322 Goal= None
Shift=
0.000
RMSDP=3.71D-09 MaxDP=3.72D-08 DE=-1.23D-11 OVMax= 6.46D-08
SCF Done: E(RB3LYP) = -185.838622740
A.U. after 13 cycles
NFock= 13 Conv=0.37D-08
-V/T= 2.0093
KE= 1.841344323712D+02 PE=-5.709952617907D+02 EE= 1.328311614405D+02
Leave Link 502 at Fri Oct 30 15:58:32 2015, MaxMem= 536870912 cpu:
2
.0
(Enter /apps/gaussian/g09/l701.exe)
Compute integral first derivatives.
... and contract with generalized density number 0.
R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient.
Leave Link 701 at Fri Oct 30 15:58:32 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Fri Oct 30 15:58:32 2015, MaxMem= 536870912 cpu:
0
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(Enter /apps/gaussian/g09/l703.exe)
Compute integral first derivatives, UseDBF=F ICtDFT=
0.
Integral derivatives from FoFJK, PRISM(SPDF).
Calling FoFJK, ICntrl=
2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMat
S=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl=
2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf=
0 NMat= 1 IRICut=
1 DoRegI=T DoRafI=F ISym2E= 0.
FoFCou: FMM=F IPFlag=
0 FMFlag=
100000 FMFlg1=
800
NFxFlg=
0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl=
2127 IOpCl= 0 I1Cent=
0 NGrid=
0
NMat0=
1 NMatS0=
1 NMatT0=
0 NMatD0=
1 NMtDS0=
0 NMtDT
0=
0
Symmetry not used in FoFCou.
Leave Link 703 at Fri Oct 30 15:58:33 2015, MaxMem= 536870912 cpu:
0
.6
(Enter /apps/gaussian/g09/l716.exe)
Dipole
= 5.32663279D-03 2.52953974D-03 6.50895977D-04
***** Axes restored to original set *****
------------------------------------------------------------------Center
Atomic
Forces (Hartrees/Bohr)
Number
Number
X
Y
Z
------------------------------------------------------------------1
7
-0.002484300 -0.003709212
0.002704282
2
7
0.000080222 -0.000583486
0.000933804
3
8
0.002685456
0.004162985 -0.003413580
4
1
0.000145874 -0.000240052
0.000274429
5
1
-0.000427252
0.000369766 -0.000498935
-------------------------------------------------------------------

Cartesian Forces: Max


0.004162985 RMS
0.002087727
Leave Link 716 at Fri Oct 30 15:58:33 2015, MaxMem= 536870912 cpu:
.0
(Enter /apps/gaussian/g09/l103.exe)

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max
0.005995675 RMS
0.002087557
Search for a local minimum.
Step number 11 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
RMS Force = .20876D-02 SwitMx=.10000D-02 MixMth= 1
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points
8 10 11
DE= -2.25D-04 DEPred=-6.22D-04 R= 3.62D-01
Trust test= 3.62D-01 RLast= 2.00D-01 DXMaxT set to 8.24D-01
The second derivative matrix:
R1
R2
R3
R4
A1
R1
1.28329
R2
0.10845 1.19684
R3
-0.00088 -0.03342 0.01120
R4
-0.00350 -0.00637 -0.00925 0.56110
A1
0.00977 -0.08693 -0.00130 0.01075 0.16264
A2
0.01169 0.06059 0.00134 -0.01851 0.04699
A3
0.00244 -0.01896 0.00406 -0.00324 0.00245
A4
0.00176 0.01230 0.00047 0.00117 0.00256
A5
-0.00064 -0.02650 0.00020 -0.00235 0.00013
A2
A3
A4
A5
A2
0.17871
A3
0.01888 0.02771
A4
0.00170 0.00312 0.05875
A5
0.00832 -0.00078 0.00043 0.00182
ITU= 0 0 -1 1 1 1 1 1 -1 1
Use linear search instead of GDIIS.
Eigenvalues --0.00024 0.00935 0.02502 0.05886 0.11414
Eigenvalues --0.21939 0.56222 1.13242 1.36041
RFO step: Lambda=-8.13304022D-05 EMin= 2.43282060D-04
Quartic linear search produced a step of -0.26048.
Iteration 1 RMS(Cart)= 0.06654425 RMS(Int)= 0.01645001
Iteration 2 RMS(Cart)= 0.01260956 RMS(Int)= 0.00037031
Iteration 3 RMS(Cart)= 0.00029037 RMS(Int)= 0.00000013
Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000000
ITry= 1 IFail=0 DXMaxC= 9.85D-02 DCOld= 1.00D+10 DXMaxT= 8.24D-01 DXLimC= 3.00D
+00 Rises=F
Variable
Old X
-DE/DX Delta X Delta X Delta X
New X
(Linear)
(Quad) (Total)
R1
2.14379 -0.00083 -0.00003 -0.00033 -0.00037 2.14342
R2
2.26016 -0.00600 0.00075 -0.00062 0.00013 2.26028
R3
5.96502 -0.00038 0.00125 -0.02830 -0.02705 5.93797
R4
1.40554 -0.00054 -0.00005 -0.00094 -0.00099 1.40454
A1
2.09738 -0.00074 0.00173 -0.00172 0.00001 2.09739
A2
3.14551 -0.00102 -0.00256 -0.01210 -0.01466 3.13085
A3
1.27820 -0.00065 -0.04405 0.02081 -0.02324 1.25496
A4
3.14410 -0.00038 -0.00105 -0.00548 -0.00653 3.13757
A5
3.16771 -0.00002 0.02757 0.21695 0.24452 3.41223
Item
Value
Threshold Converged?
Maximum Force
0.005996
0.000450
NO
RMS
Force
0.002088
0.000300
NO

Maximum Displacement
0.098496
0.001800
NO
RMS
Displacement
0.076722
0.001200
NO
Predicted change in Energy=-2.999626D-05
Lowest energy point so far. Saving SCF results.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Leave Link 103 at Fri Oct 30 15:58:33 2015, MaxMem= 536870912 cpu:
0
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(Enter /apps/gaussian/g09/l202.exe)
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.527825
0.180443 -0.038381
2
7
0
0.946054
0.945739 -0.763590
3
8
0
0.097723 -0.624808
0.734415
4
1
0
3.270816 -0.012274
1.120916
5
1
0
3.186819 -0.622142
1.537366
--------------------------------------------------------------------Distance matrix (angstroms):
1
2
3
4
5
1 N
0.000000
2 N
1.134250 0.000000
3 O
1.196090 2.330302 0.000000
4 H
2.984142 3.142239 3.254705 0.000000
5 H
3.193332 3.574028 3.191748 0.743253 0.000000
Stoichiometry
H2N2O
Framework group C1[X(H2N2O)]
Deg. of freedom
9
Full point group
C1
NOp 1
RotChk: IX=3 Diff= 1.98D-01
Largest Abelian subgroup
C1
NOp 1
Largest concise Abelian subgroup C1
NOp 1
Standard orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.147605
0.229843 -0.001840
2
7
0
1.246098 -0.052706 -0.002648
3
8
0
-1.013927
0.515232
0.003432
4
1
0
-0.458868 -2.690899
0.079165
5
1
0
-1.185640 -2.670923 -0.075203
--------------------------------------------------------------------Rotational constants (GHZ):
28.1213122
12.3223588
8.5715570
Leave Link 202 at Fri Oct 30 15:58:33 2015, MaxMem= 536870912 cpu:
0
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(Enter /apps/gaussian/g09/l301.exe)
Standard basis: 6-31G(d) (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are
49 symmetry adapted cartesian basis functions of A symmetry.
There are
49 symmetry adapted basis functions of A symmetry.
49 basis functions,
92 primitive gaussians,
49 cartesian basis functio
ns
12 alpha electrons
12 beta electrons
nuclear repulsion energy
68.3087178418 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn=
0 IRanWt=
-1 IRanGd=
0 ICorTp=0 IEmpDi=141

NAtoms=
5 NActive=
5 NUniq=
5 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.
R6Disp: Grimme-D3(BJ) Dispersion energy=
-0.0027775471 Hartrees.
Nuclear repulsion after empirical dispersion term =
68.3059402947 Hartree
s.
Leave Link 301 at Fri Oct 30 15:58:33 2015, MaxMem= 536870912 cpu:
0
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(Enter /apps/gaussian/g09/l302.exe)
NPDir=0 NMtPBC=
1 NCelOv=
1 NCel=
1 NClECP=
1 NCelD=
1
NCelK=
1 NCelE2=
1 NClLst=
1 CellRange=
0.0.
One-electron integrals computed using PRISM.
NBasis=
49 RedAO= T EigKep= 1.21D-03 NBF=
49
NBsUse=
49 1.00D-06 EigRej= -1.00D+00 NBFU=
49
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn=
0 IRanWt=
-1 IRanGd=
0 AccXCQ= 0
.00D+00.
Generated NRdTot=
0 NPtTot=
0 NUsed=
0 NTot=
32
NSgBfM=
49
49
49
49
49 MxSgAt=
5 MxSgA2=
5.
Leave Link 302 at Fri Oct 30 15:58:33 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Fri Oct 30 15:58:34 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l401.exe)
Initial guess from the checkpoint file: "/project/kinetics/fmutunga/vdw/Gau-73
36.chk"
B after Tr=
0.000000
0.000000
0.000000
Rot=
0.997970 -0.000024
0.000042
0.063693 Ang= -7.30 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Generating alternative initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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.
Harris En= -185.842438251082
Leave Link 401 at Fri Oct 30 15:58:34 2015, MaxMem= 536870912 cpu:
0
.2
(Enter /apps/gaussian/g09/l502.exe)
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 ints in memory in canonical form, NReq=101679235.
IVT= 100059392 IEndB= 100059392 NGot= 536870912 MDV= 436060596
LenX= 436060596 LenY= 436057754

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


Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on
energy=1.00D-06.
No special actions if energy rises.
FoFCou: FMM=F IPFlag=
0 FMFlag=
0 FMFlg1=
0
NFxFlg=
0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl=
600 IOpCl= 0 I1Cent=
0 NGrid=
0
NMat0=
1 NMatS0= 1225 NMatT0=
0 NMatD0=
1 NMtDS0=
0 NMtDT
0=
0
Symmetry not used in FoFCou.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E= -185.838176754027
DIIS: error= 2.42D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -185.838176754027
IErMin= 1 ErrMin= 2.42D-03
ErrMax= 2.42D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-04 BMatP= 2.75D-04
IDIUse=3 WtCom= 9.76D-01 WtEn= 2.42D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff:
0.100D+01
Gap=
2.038 Goal= None
Shift=
0.000
GapD=
2.038 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=5.25D-04 MaxDP=5.57D-03
OVMax= 7.41D-03
Cycle 2 Pass 0 IDiag 1:
E= -185.838609430897
Delta-E=
-0.000432676870 Rises=F Damp=F
DIIS: error= 2.73D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -185.838609430897
IErMin= 2 ErrMin= 2.73D-04
ErrMax= 2.73D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.96D-06 BMatP= 2.75D-04
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.73D-03
Coeff-Com: -0.632D-01 0.106D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff:
-0.630D-01 0.106D+01
Gap=
0.322 Goal= None
Shift=
0.000
RMSDP=5.56D-05 MaxDP=5.16D-04 DE=-4.33D-04 OVMax= 8.22D-04
Cycle 3 Pass 0 IDiag 1:
E= -185.838611521369
Delta-E=
-0.000002090473 Rises=F Damp=F
DIIS: error= 2.51D-04 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -185.838611521369
IErMin= 3 ErrMin= 2.51D-04
ErrMax= 2.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.12D-06 BMatP= 3.96D-06
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.51D-03
Coeff-Com: -0.364D-01 0.542D+00 0.494D+00
Coeff-En: 0.000D+00 0.165D+00 0.835D+00
Coeff:
-0.363D-01 0.541D+00 0.495D+00
Gap=
0.322 Goal= None
Shift=
0.000
RMSDP=5.01D-05 MaxDP=6.14D-04 DE=-2.09D-06 OVMax= 1.20D-03
Cycle 4 Pass 0 IDiag 1:
E= -185.838611038576
Delta-E=
0.000000482794 Rises=F Damp=F
DIIS: error= 2.83D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 3 EnMin= -185.838611521369
IErMin= 3 ErrMin= 2.51D-04
ErrMax= 2.83D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.71D-06 BMatP= 3.12D-06
IDIUse=3 WtCom= 3.73D-01 WtEn= 6.27D-01
Coeff-Com: -0.128D-01 0.170D+00 0.469D+00 0.374D+00
Coeff-En: 0.000D+00 0.000D+00 0.529D+00 0.471D+00
Coeff:
-0.478D-02 0.633D-01 0.507D+00 0.435D+00
Gap=
0.322 Goal= None
Shift=
0.000

RMSDP=2.74D-05 MaxDP=3.45D-04 DE= 4.83D-07 OVMax= 6.70D-04


Cycle 5 Pass 0 IDiag 1:
E= -185.838614023316
Delta-E=
-0.000002984740 Rises=F Damp=F
DIIS: error= 4.90D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -185.838614023316
IErMin= 5 ErrMin= 4.90D-05
ErrMax= 4.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.70D-08 BMatP= 3.12D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.563D-02 0.702D-01 0.288D+00 0.250D+00 0.397D+00
Coeff:
-0.563D-02 0.702D-01 0.288D+00 0.250D+00 0.397D+00
Gap=
0.322 Goal= None
Shift=
0.000
RMSDP=4.44D-06 MaxDP=7.22D-05 DE=-2.98D-06 OVMax= 9.25D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 6 Pass 1 IDiag 1:
E= -185.838609336147
Delta-E=
0.000004687169 Rises=F Damp=F
DIIS: error= 1.19D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -185.838609336147
IErMin= 1 ErrMin= 1.19D-05
ErrMax= 1.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.80D-09 BMatP= 8.80D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff:
0.100D+01
Gap=
0.322 Goal= None
Shift=
0.000
RMSDP=4.44D-06 MaxDP=7.22D-05 DE= 4.69D-06 OVMax= 5.97D-05
Cycle 7 Pass 1 IDiag 1:
E= -185.838609323495
Delta-E=
0.000000012652 Rises=F Damp=F
DIIS: error= 2.62D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 1 EnMin= -185.838609336147
IErMin= 1 ErrMin= 1.19D-05
ErrMax= 2.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-08 BMatP= 8.80D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.647D+00 0.353D+00
Coeff:
0.647D+00 0.353D+00
Gap=
0.322 Goal= None
Shift=
0.000
RMSDP=2.15D-06 MaxDP=3.46D-05 DE= 1.27D-08 OVMax= 4.28D-05
Cycle 8 Pass 1 IDiag 1:
E= -185.838609341747
Delta-E=
-0.000000018252 Rises=F Damp=F
DIIS: error= 5.16D-06 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -185.838609341747
IErMin= 3 ErrMin= 5.16D-06
ErrMax= 5.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-09 BMatP= 8.80D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.284D+00 0.212D+00 0.503D+00
Coeff:
0.284D+00 0.212D+00 0.503D+00
Gap=
0.322 Goal= None
Shift=
0.000
RMSDP=9.65D-07 MaxDP=1.18D-05 DE=-1.83D-08 OVMax= 2.38D-05
Cycle 9 Pass 1 IDiag 1:
E= -185.838609341869
Delta-E=
-0.000000000122 Rises=F Damp=F
DIIS: error= 5.19D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -185.838609341869
IErMin= 3 ErrMin= 5.16D-06
ErrMax= 5.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-09 BMatP= 1.42D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.139D-01 0.646D-01 0.495D+00 0.427D+00
Coeff:
0.139D-01 0.646D-01 0.495D+00 0.427D+00
Gap=
0.322 Goal= None
Shift=
0.000
RMSDP=5.26D-07 MaxDP=6.62D-06 DE=-1.22D-10 OVMax= 1.21D-05
Cycle 10 Pass 1 IDiag 1:
E= -185.838609342912
Delta-E=

-0.000000001043 Rises=F Damp=F

DIIS: error= 2.35D-07 at cycle 5 NSaved= 5.


NSaved= 5 IEnMin= 5 EnMin= -185.838609342912
IErMin= 5 ErrMin= 2.35D-07
ErrMax= 2.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.60D-12 BMatP= 1.30D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.651D-02 0.139D-01 0.159D+00 0.158D+00 0.676D+00
Coeff:
-0.651D-02 0.139D-01 0.159D+00 0.158D+00 0.676D+00
Gap=
0.322 Goal= None
Shift=
0.000
RMSDP=3.78D-08 MaxDP=3.65D-07 DE=-1.04D-09 OVMax= 5.60D-07
Cycle 11 Pass 1 IDiag 1:
E= -185.838609342917
Delta-E=
-0.000000000005 Rises=F Damp=F
DIIS: error= 3.08D-08 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -185.838609342917
IErMin= 6 ErrMin= 3.08D-08
ErrMax= 3.08D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.27D-14 BMatP= 4.60D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.206D-02 0.248D-02 0.358D-01 0.336D-01 0.181D+00 0.749D+00
Coeff:
-0.206D-02 0.248D-02 0.358D-01 0.336D-01 0.181D+00 0.749D+00
Gap=
0.322 Goal= None
Shift=
0.000
RMSDP=5.40D-09 MaxDP=6.03D-08 DE=-4.77D-12 OVMax= 1.08D-07
SCF Done: E(RB3LYP) = -185.838609343
A.U. after 11 cycles
NFock= 11 Conv=0.54D-08
-V/T= 2.0092
KE= 1.841361476779D+02 PE=-5.712268449913D+02 EE= 1.329461476757D+02
Leave Link 502 at Fri Oct 30 15:58:36 2015, MaxMem= 536870912 cpu:
1
.8
(Enter /apps/gaussian/g09/l701.exe)
Compute integral first derivatives.
... and contract with generalized density number 0.
R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient.
Leave Link 701 at Fri Oct 30 15:58:36 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Fri Oct 30 15:58:36 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l703.exe)
Compute integral first derivatives, UseDBF=F ICtDFT=
0.
Integral derivatives from FoFJK, PRISM(SPDF).
Calling FoFJK, ICntrl=
2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMat
S=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl=
2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf=
0 NMat= 1 IRICut=
1 DoRegI=T DoRafI=F ISym2E= 0.
FoFCou: FMM=F IPFlag=
0 FMFlag=
100000 FMFlg1=
800
NFxFlg=
0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl=
2127 IOpCl= 0 I1Cent=
0 NGrid=
0
NMat0=
1 NMatS0=
1 NMatT0=
0 NMatD0=
1 NMtDS0=
0 NMtDT
0=
0
Symmetry not used in FoFCou.
Leave Link 703 at Fri Oct 30 15:58:37 2015, MaxMem= 536870912 cpu:
0
.6
(Enter /apps/gaussian/g09/l716.exe)
Dipole
= 6.04564775D-03 6.53608788D-03-3.15289657D-03
***** Axes restored to original set *****
------------------------------------------------------------------Center
Atomic
Forces (Hartrees/Bohr)
Number
Number
X
Y
Z
------------------------------------------------------------------1
7
-0.000911679 -0.003667273
0.004638055
2
7
-0.000592188 -0.000436888 -0.000044442

3
8
0.001669398
0.003927202 -0.004375501
4
1
0.000386783 -0.000058302 -0.000030132
5
1
-0.000552315
0.000235261 -0.000187980
------------------------------------------------------------------Cartesian Forces: Max
0.004638055 RMS
0.002224704
Leave Link 716 at Fri Oct 30 15:58:37 2015, MaxMem= 536870912 cpu:
.0
(Enter /apps/gaussian/g09/l103.exe)

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max
0.006073729 RMS
0.002117053
Search for a local minimum.
Step number 12 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
RMS Force = .21171D-02 SwitMx=.10000D-02 MixMth= 1
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points
8 10 12 11
DE= 1.34D-05 DEPred=-3.00D-05 R=-4.47D-01
Trust test=-4.47D-01 RLast= 2.48D-01 DXMaxT set to 4.12D-01
The second derivative matrix:
R1
R2
R3
R4
A1
R1
1.28021
R2
0.09114 0.90578
R3
-0.00264 -0.04776 0.01030
R4
-0.00383 -0.02839 -0.01032 0.56033
A1
0.00235 -0.08196 -0.00328 0.01004 0.15110
A2
0.00866 0.08113 -0.00008 -0.01198 0.01924
A3
-0.00114 -0.07452 0.00124 -0.00653 -0.00130
A4
0.00469 0.00006 0.00025 0.00331 -0.00103
A5
-0.00008 -0.00763 0.00092 -0.00139 0.00087
A2
A3
A4
A5
A2
0.17609
A3
0.02501 0.01844
A4
0.02141 0.00480 0.06925
A5
0.00349 0.00171 -0.00088 0.00125
ITU= -1 0 0 -1 1 1 1 1 1 -1
Use linear search instead of GDIIS.
Energy rises -- skip Quadratic/GDIIS search.
Quartic linear search produced a step of -0.63155.
Iteration 1 RMS(Cart)= 0.04953429 RMS(Int)= 0.00358658
Iteration 2 RMS(Cart)= 0.00289647 RMS(Int)= 0.00001192
Iteration 3 RMS(Cart)= 0.00001434 RMS(Int)= 0.00000000
Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
ITry= 1 IFail=0 DXMaxC= 6.31D-02 DCOld= 1.00D+10 DXMaxT= 4.12D-01 DXLimC= 3.00D
+00 Rises=T
Variable
Old X
-DE/DX Delta X Delta X Delta X
New X
(Linear)
(Quad) (Total)
R1
2.14342 -0.00029 0.00023 0.00000 0.00023 2.14365
R2
2.26028 -0.00607 -0.00008 0.00000 -0.00008 2.26020
R3
5.93797 -0.00031 0.01708 0.00000 0.01708 5.95505
R4
1.40454 -0.00023 0.00063 0.00000 0.00063 1.40517
A1
2.09739 -0.00078 -0.00001 0.00000 -0.00001 2.09738
A2
3.13085 0.00141 0.00926 0.00000 0.00926 3.14011
A3
1.25496 -0.00021 0.01468 0.00000 0.01468 1.26964
A4
3.13757 0.00073 0.00412 0.00000 0.00412 3.14169
A5
3.41223 -0.00021 -0.15443 0.00000 -0.15443 3.25781
Item
Value
Threshold Converged?

Maximum Force
0.006074
0.000450
NO
RMS
Force
0.002117
0.000300
NO
Maximum Displacement
0.063075
0.001800
NO
RMS
Displacement
0.048860
0.001200
NO
Predicted change in Energy=-6.761073D-06
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
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0
.0
(Enter /apps/gaussian/g09/l202.exe)
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.517322
0.180160 -0.037608
2
7
0
0.946349
0.951225 -0.750486
3
8
0
0.066596 -0.633145
0.714662
4
1
0
3.303568 -0.035742
1.093414
5
1
0
3.195402 -0.595541
1.570744
--------------------------------------------------------------------Distance matrix (angstroms):
1
2
3
4
5
1 N
0.000000
2 N
1.134372 0.000000
3 O
1.196048 2.330419 0.000000
4 H
3.014796 3.151278 3.313357 0.000000
5 H
3.218792 3.583132 3.244028 0.743584 0.000000
Stoichiometry
H2N2O
Framework group C1[X(H2N2O)]
Deg. of freedom
9
Full point group
C1
NOp 1
RotChk: IX=3 Diff= 1.16D-01
Largest Abelian subgroup
C1
NOp 1
Largest concise Abelian subgroup C1
NOp 1
Standard orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.127145
0.239104 -0.000123
2
7
0
1.242589
0.032746 -0.001519
3
8
0
-1.049265
0.454942
0.001212
4
1
0
-0.227074 -2.754615
0.034096
5
1
0
-0.966940 -2.787869 -0.032305
--------------------------------------------------------------------Rotational constants (GHZ):
27.4429538
12.3386567
8.5123510
Leave Link 202 at Fri Oct 30 15:58:37 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l301.exe)
Standard basis: 6-31G(d) (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are
49 symmetry adapted cartesian basis functions of A symmetry.
There are
49 symmetry adapted basis functions of A symmetry.
49 basis functions,
92 primitive gaussians,
49 cartesian basis functio
ns
12 alpha electrons
12 beta electrons
nuclear repulsion energy
68.2339639453 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000

IRadAn=
0 IRanWt=
-1 IRanGd=
0 ICorTp=0 IEmpDi=141
NAtoms=
5 NActive=
5 NUniq=
5 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.
R6Disp: Grimme-D3(BJ) Dispersion energy=
-0.0027508813 Hartrees.
Nuclear repulsion after empirical dispersion term =
68.2312130640 Hartree
s.
Leave Link 301 at Fri Oct 30 15:58:37 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l302.exe)
NPDir=0 NMtPBC=
1 NCelOv=
1 NCel=
1 NClECP=
1 NCelD=
1
NCelK=
1 NCelE2=
1 NClLst=
1 CellRange=
0.0.
One-electron integrals computed using PRISM.
NBasis=
49 RedAO= T EigKep= 1.21D-03 NBF=
49
NBsUse=
49 1.00D-06 EigRej= -1.00D+00 NBFU=
49
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn=
0 IRanWt=
-1 IRanGd=
0 AccXCQ= 0
.00D+00.
Generated NRdTot=
0 NPtTot=
0 NUsed=
0 NTot=
32
NSgBfM=
49
49
49
49
49 MxSgAt=
5 MxSgA2=
5.
Leave Link 302 at Fri Oct 30 15:58:37 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Fri Oct 30 15:58:37 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l401.exe)
Lowest energy guess from the checkpoint file: "/project/kinetics/fmutunga/vdw/
Gau-7336.chk"
B after Tr=
0.000000
0.000000
0.000000
Rot=
0.999640 -0.000006
0.000004
0.026840 Ang= -3.08 deg.
Guess basis will be translated and rotated to current coordinates.
B after Tr=
0.000000
0.000000
0.000000
Rot=
0.999320
0.000014 -0.000044 -0.036885 Ang= 4.23 deg.
Guess basis will be translated and rotated to current coordinates.
CkInt1: FT= 3.68D-01
Max alpha theta= 0.627 degrees.
JPrj=2 DoOrth=T DoCkMO=T.
Leave Link 401 at Fri Oct 30 15:58:37 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l502.exe)
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 ints in memory in canonical form, NReq=101679235.
IVT= 100059392 IEndB= 100059392 NGot= 536870912 MDV= 436060596
LenX= 436060596 LenY= 436057754
Requested convergence on RMS density matrix=1.00D-08 within**** cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on
energy=1.00D-06.
No special actions if energy rises.
FoFCou: FMM=F IPFlag=
0 FMFlag=
0 FMFlg1=
0
NFxFlg=
0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl=
600 IOpCl= 0 I1Cent=
0 NGrid=
0
NMat0=
1 NMatS0= 1225 NMatT0=
0 NMatD0=
1 NMtDS0=
0 NMtDT
0=
0

Symmetry not used in FoFCou.


Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E= -185.838634011229
DIIS: error= 3.43D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -185.838634011229
IErMin= 1 ErrMin= 3.43D-05
ErrMax= 3.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.95D-08 BMatP= 6.95D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff:
0.100D+01
Gap=
15.035 Goal= None
Shift=
0.000
RMSDP=1.34D-05 MaxDP=1.28D-04
OVMax= 1.39D-04
Cycle 2 Pass 0 IDiag 1:
E= -185.838634113885
Delta-E=
-0.000000102655 Rises=F Damp=F
DIIS: error= 1.38D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -185.838634113885
IErMin= 2 ErrMin= 1.38D-05
ErrMax= 1.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-08 BMatP= 6.95D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.151D+00 0.849D+00
Coeff:
0.151D+00 0.849D+00
Gap=
0.322 Goal= None
Shift=
0.000
RMSDP=4.71D-06 MaxDP=6.37D-05 DE=-1.03D-07 OVMax= 1.02D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E= -185.838631433420
Delta-E=
0.000002680465 Rises=F Damp=F
DIIS: error= 3.41D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -185.838631433420
IErMin= 1 ErrMin= 3.41D-05
ErrMax= 3.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.75D-08 BMatP= 5.75D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff:
0.100D+01
Gap=
0.322 Goal= None
Shift=
0.000
RMSDP=4.71D-06 MaxDP=6.37D-05 DE= 2.68D-06 OVMax= 3.15D-04
Cycle 4 Pass 1 IDiag 1:
E= -185.838631038244
Delta-E=
0.000000395175 Rises=F Damp=F
DIIS: error= 1.08D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 1 EnMin= -185.838631433420
IErMin= 1 ErrMin= 3.41D-05
ErrMax= 1.08D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.44D-07 BMatP= 5.75D-08
IDIUse=3 WtCom= 4.90D-01 WtEn= 5.10D-01
Coeff-Com: 0.758D+00 0.242D+00
Coeff-En: 0.842D+00 0.158D+00
Coeff:
0.801D+00 0.199D+00
Gap=
0.322 Goal= None
Shift=
0.000
RMSDP=8.66D-06 MaxDP=1.08D-04 DE= 3.95D-07 OVMax= 2.09D-04
Cycle 5 Pass 1 IDiag 1:
E= -185.838631467904
Delta-E=
-0.000000429659 Rises=F Damp=F
DIIS: error= 1.61D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -185.838631467904
IErMin= 3 ErrMin= 1.61D-05
ErrMax= 1.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-08 BMatP= 5.75D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.449D+00 0.691D-01 0.482D+00
Coeff:
0.449D+00 0.691D-01 0.482D+00
Gap=
0.322 Goal= None
Shift=
0.000
RMSDP=1.78D-06 MaxDP=2.46D-05 DE=-4.30D-07 OVMax= 3.03D-05

Cycle 6 Pass 1 IDiag 1:


E= -185.838631479522
Delta-E=
-0.000000011618 Rises=F Damp=F
DIIS: error= 2.97D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -185.838631479522
IErMin= 4 ErrMin= 2.97D-06
ErrMax= 2.97D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-10 BMatP= 1.57D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.139D-01-0.422D-01 0.234D+00 0.822D+00
Coeff:
-0.139D-01-0.422D-01 0.234D+00 0.822D+00
Gap=
0.322 Goal= None
Shift=
0.000
RMSDP=2.44D-07 MaxDP=3.88D-06 DE=-1.16D-08 OVMax= 4.62D-06
Cycle 7 Pass 1 IDiag 1:
E= -185.838631479759
Delta-E=
-0.000000000237 Rises=F Damp=F
DIIS: error= 1.63D-07 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -185.838631479759
IErMin= 5 ErrMin= 1.63D-07
ErrMax= 1.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-12 BMatP= 3.22D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.566D-02-0.140D-01 0.765D-01 0.283D+00 0.660D+00
Coeff:
-0.566D-02-0.140D-01 0.765D-01 0.283D+00 0.660D+00
Gap=
0.322 Goal= None
Shift=
0.000
RMSDP=2.26D-08 MaxDP=2.00D-07 DE=-2.37D-10 OVMax= 2.21D-07
Cycle 8 Pass 1 IDiag 1:
E= -185.838631479761
Delta-E=
-0.000000000002 Rises=F Damp=F
DIIS: error= 2.22D-08 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -185.838631479761
IErMin= 6 ErrMin= 2.22D-08
ErrMax= 2.22D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-14 BMatP= 1.06D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.898D-03-0.110D-02 0.578D-02 0.260D-01 0.125D+00 0.845D+00
Coeff:
-0.898D-03-0.110D-02 0.578D-02 0.260D-01 0.125D+00 0.845D+00
Gap=
0.322 Goal= None
Shift=
0.000
RMSDP=3.76D-09 MaxDP=5.06D-08 DE=-1.65D-12 OVMax= 8.14D-08
SCF Done: E(RB3LYP) = -185.838631480
A.U. after
8 cycles
NFock= 8 Conv=0.38D-08
-V/T= 2.0093
KE= 1.841349891117D+02 PE=-5.710760659043D+02 EE= 1.328712322489D+02
Leave Link 502 at Fri Oct 30 15:58:39 2015, MaxMem= 536870912 cpu:
1
.6
(Enter /apps/gaussian/g09/l701.exe)
Compute integral first derivatives.
... and contract with generalized density number 0.
R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient.
Leave Link 701 at Fri Oct 30 15:58:39 2015, MaxMem= 536870912 cpu:
0
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(Enter /apps/gaussian/g09/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Fri Oct 30 15:58:39 2015, MaxMem= 536870912 cpu:
0
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(Enter /apps/gaussian/g09/l703.exe)
Compute integral first derivatives, UseDBF=F ICtDFT=
0.
Integral derivatives from FoFJK, PRISM(SPDF).
Calling FoFJK, ICntrl=
2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMat
S=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl=
2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf=
0 NMat= 1 IRICut=
1 DoRegI=T DoRafI=F ISym2E= 0.
FoFCou: FMM=F IPFlag=
0 FMFlag=
100000 FMFlg1=
800
NFxFlg=
0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl=
2127 IOpCl= 0 I1Cent=
0 NGrid=
0
NMat0=
1 NMatS0=
1 NMatT0=
0 NMatD0=
1 NMtDS0=
0 NMtDT

0=
0
Symmetry not used in FoFCou.
Leave Link 703 at Fri Oct 30 15:58:39 2015, MaxMem= 536870912 cpu:
.6
(Enter /apps/gaussian/g09/l716.exe)
Dipole
= 5.54891050D-03 4.07688627D-03-7.20033918D-04
***** Axes restored to original set *****
------------------------------------------------------------------Center
Atomic
Forces (Hartrees/Bohr)
Number
Number
X
Y
Z
------------------------------------------------------------------1
7
-0.001912128 -0.003693388
0.003431032
2
7
-0.000166070 -0.000534487
0.000572702
3
8
0.002331943
0.004081007 -0.003775409
4
1
0.000226750 -0.000183765
0.000148861
5
1
-0.000480495
0.000330632 -0.000377186
------------------------------------------------------------------Cartesian Forces: Max
0.004081007 RMS
0.002107869
Leave Link 716 at Fri Oct 30 15:58:39 2015, MaxMem= 536870912 cpu:
.0
(Enter /apps/gaussian/g09/l103.exe)

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max
0.006029060 RMS
0.002054604
Search for a local minimum.
Step number 13 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
RMS Force = .20546D-02 SwitMx=.10000D-02 MixMth= 1
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points
8 10 12 11 13
The second derivative matrix:
R1
R2
R3
R4
A1
R1
1.27962
R2
0.06555 0.80684
R3
-0.00318 -0.05497 0.01056
R4
-0.00541 -0.02971 -0.01155 0.56182
A1
0.00180 -0.15729 -0.00230 0.00219 0.15938
A2
0.01670 0.05855 0.00018 -0.01365 0.04242
A3
-0.00295 -0.04282 0.00207 -0.00676 0.00072
A4
0.00626 0.03167 -0.00136 0.00834 -0.00481
A5
0.00034 -0.00586 0.00116 -0.00156 0.00262
A2
A3
A4
A5
A2
0.20501
A3
0.00456 0.01586
A4
0.01713 -0.00363 0.07445
A5
0.00343 0.00074 -0.00197 0.00109
ITU= 0 -1 0 0 -1 1 1 1 1 1
Use linear search instead of GDIIS.
Eigenvalues --0.00074 0.00398 0.01284 0.07095 0.09976
Eigenvalues --0.23000 0.56006 0.84647 1.28982
RFO step: Lambda=-5.03667859D-04 EMin= 7.39987785D-04
Quartic linear search produced a step of 0.08054.
Iteration 1 RMS(Cart)= 0.22010835 RMS(Int)= 0.02619486
Iteration 2 RMS(Cart)= 0.02664167 RMS(Int)= 0.00000875
Iteration 3 RMS(Cart)= 0.00001005 RMS(Int)= 0.00000000
Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
ITry= 1 IFail=0 DXMaxC= 4.20D-01 DCOld= 1.00D+10 DXMaxT= 4.12D-01 DXLimC= 3.00D

+00 Rises=F
Variable

Old X

-DE/DX

Delta X Delta X Delta X


New X
(Linear)
(Quad) (Total)
R1
2.14365 -0.00064 -0.00001 0.00062 0.00061 2.14426
R2
2.26020 -0.00603 0.00000 -0.04750 -0.04749 2.21271
R3
5.95505 -0.00037 -0.00080 -0.27381 -0.27461 5.68044
R4
1.40517 -0.00042 -0.00003 -0.00940 -0.00943 1.39574
A1
2.09738 -0.00077 0.00000 -0.06305 -0.06305 2.03433
A2
3.14011 -0.00014 -0.00043 0.02751 0.02707 3.16718
A3
1.26964 -0.00055 -0.00069 -0.13385 -0.13454 1.13511
A4
3.14169 0.00003 -0.00019 0.00183 0.00164 3.14333
A5
3.25781 -0.00008 0.00726 0.06416 0.07141 3.32922
Item
Value
Threshold Converged?
Maximum Force
0.006029
0.000450
NO
RMS
Force
0.002055
0.000300
NO
Maximum Displacement
0.420254
0.001800
NO
RMS
Displacement
0.241139
0.001200
NO
Predicted change in Energy=-2.786514D-04
Lowest energy point so far. Saving SCF results.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

Leave Link 103 at Fri Oct 30 15:58:39 2015, MaxMem= 536870912 cpu:
.0
(Enter /apps/gaussian/g09/l202.exe)
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.642366
0.171310
0.009609
2
7
0
0.957859
0.948850 -0.754215
3
8
0
0.288985 -0.630286
0.786532
4
1
0
3.149176 -0.020973
1.060551
5
1
0
2.990851 -0.601943
1.488250
--------------------------------------------------------------------Distance matrix (angstroms):
1
2
3
4
5
1 N
0.000000
2 N
1.134694 0.000000
3 O
1.170916 2.305420 0.000000
4 H
2.724987 3.005962 2.937183 0.000000
5 H
2.880917 3.400980 2.791647 0.738592 0.000000
Stoichiometry
H2N2O
Framework group C1[X(H2N2O)]
Deg. of freedom
9
Full point group
C1
NOp 1
RotChk: IX=3 Diff= 2.72D-01
Largest Abelian subgroup
C1
NOp 1
Largest concise Abelian subgroup C1
NOp 1
Standard orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.155126
0.183441
0.000292
2
7
0
1.249972 -0.114614 -0.002609
3
8
0
-0.966421
0.519850
0.001946
4
1
0
-0.696625 -2.404450
0.054110
5
1
0
-1.407694 -2.236143 -0.053459
---------------------------------------------------------------------

Rotational constants (GHZ):


35.0993228
12.4655210
9.2006219
Leave Link 202 at Fri Oct 30 15:58:40 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l301.exe)
Standard basis: 6-31G(d) (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are
49 symmetry adapted cartesian basis functions of A symmetry.
There are
49 symmetry adapted basis functions of A symmetry.
49 basis functions,
92 primitive gaussians,
49 cartesian basis functio
ns
12 alpha electrons
12 beta electrons
nuclear repulsion energy
69.6549111575 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn=
0 IRanWt=
-1 IRanGd=
0 ICorTp=0 IEmpDi=141
NAtoms=
5 NActive=
5 NUniq=
5 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.
R6Disp: Grimme-D3(BJ) Dispersion energy=
-0.0030198357 Hartrees.
Nuclear repulsion after empirical dispersion term =
69.6518913218 Hartree
s.
Leave Link 301 at Fri Oct 30 15:58:40 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l302.exe)
NPDir=0 NMtPBC=
1 NCelOv=
1 NCel=
1 NClECP=
1 NCelD=
1
NCelK=
1 NCelE2=
1 NClLst=
1 CellRange=
0.0.
One-electron integrals computed using PRISM.
NBasis=
49 RedAO= T EigKep= 1.15D-03 NBF=
49
NBsUse=
49 1.00D-06 EigRej= -1.00D+00 NBFU=
49
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn=
0 IRanWt=
-1 IRanGd=
0 AccXCQ= 0
.00D+00.
Generated NRdTot=
0 NPtTot=
0 NUsed=
0 NTot=
32
NSgBfM=
49
49
49
49
49 MxSgAt=
5 MxSgA2=
5.
Leave Link 302 at Fri Oct 30 15:58:40 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Fri Oct 30 15:58:40 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l401.exe)
Initial guess from the checkpoint file: "/project/kinetics/fmutunga/vdw/Gau-73
36.chk"
B after Tr=
0.000000
0.000000
0.000000
Rot=
0.997219 -0.000347
0.000043
0.074520 Ang= -8.55 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Generating alternative initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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.
Harris En= -185.840204276470
Leave Link 401 at Fri Oct 30 15:58:40 2015, MaxMem= 536870912 cpu:
0
.2
(Enter /apps/gaussian/g09/l502.exe)
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 ints in memory in canonical form, NReq=101679235.
IVT= 100059392 IEndB= 100059392 NGot= 536870912 MDV= 436060596
LenX= 436060596 LenY= 436057754
Requested convergence on RMS density matrix=1.00D-08 within**** cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on
energy=1.00D-06.
No special actions if energy rises.
FoFCou: FMM=F IPFlag=
0 FMFlag=
0 FMFlg1=
0
NFxFlg=
0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl=
600 IOpCl= 0 I1Cent=
0 NGrid=
0
NMat0=
1 NMatS0= 1225 NMatT0=
0 NMatD0=
1 NMtDS0=
0 NMtDT
0=
0
Symmetry not used in FoFCou.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E= -185.832114890360
DIIS: error= 8.38D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -185.832114890360
IErMin= 1 ErrMin= 8.38D-03
ErrMax= 8.38D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-03 BMatP= 3.72D-03
IDIUse=3 WtCom= 9.16D-01 WtEn= 8.38D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff:
0.100D+01
Gap=
2.039 Goal= None
Shift=
0.000
GapD=
2.039 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=2.12D-03 MaxDP=2.03D-02
OVMax= 2.61D-02
Cycle 2 Pass 0 IDiag 1:
E= -185.837550629456
Delta-E=
-0.005435739096 Rises=F Damp=F
DIIS: error= 2.00D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -185.837550629456
IErMin= 2 ErrMin= 2.00D-03
ErrMax= 2.00D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-04 BMatP= 3.72D-03
IDIUse=3 WtCom= 9.80D-01 WtEn= 2.00D-02
Coeff-Com: 0.245D-01 0.976D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff:
0.240D-01 0.976D+00
Gap=
0.326 Goal= None
Shift=
0.000
RMSDP=7.04D-04 MaxDP=9.37D-03 DE=-5.44D-03 OVMax= 1.65D-02
Cycle 3 Pass 0 IDiag 1:
E= -185.836544848077
Delta-E=
0.001005781380 Rises=F Damp=F
DIIS: error= 5.62D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin= -185.837550629456
IErMin= 2 ErrMin= 2.00D-03
ErrMax= 5.62D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-03 BMatP= 2.13D-04
IDIUse=3 WtCom= 1.18D-01 WtEn= 8.82D-01
Coeff-Com: -0.449D-01 0.767D+00 0.278D+00

Coeff-En: 0.000D+00 0.821D+00 0.179D+00


Coeff:
-0.528D-02 0.815D+00 0.191D+00
Gap=
0.327 Goal= None
Shift=
0.000
RMSDP=4.13D-04 MaxDP=5.03D-03 DE= 1.01D-03 OVMax= 1.01D-02
Cycle 4 Pass 0 IDiag 1:
E= -185.837680129682
Delta-E=
-0.001135281606 Rises=F Damp=F
DIIS: error= 1.20D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -185.837680129682
IErMin= 4 ErrMin= 1.20D-03
ErrMax= 1.20D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.64D-05 BMatP= 2.13D-04
IDIUse=3 WtCom= 9.88D-01 WtEn= 1.20D-02
Coeff-Com: -0.183D-01 0.221D+00-0.110D+00 0.907D+00
Coeff-En: 0.000D+00 0.235D+00 0.000D+00 0.765D+00
Coeff:
-0.181D-01 0.222D+00-0.109D+00 0.905D+00
Gap=
0.328 Goal= None
Shift=
0.000
RMSDP=1.20D-04 MaxDP=1.71D-03 DE=-1.14D-03 OVMax= 2.50D-03
Cycle 5 Pass 0 IDiag 1:
E= -185.837730769915
Delta-E=
-0.000050640232 Rises=F Damp=F
DIIS: error= 1.27D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -185.837730769915
IErMin= 5 ErrMin= 1.27D-04
ErrMax= 1.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.48D-07 BMatP= 6.64D-05
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.27D-03
Coeff-Com: -0.615D-02 0.653D-01-0.614D-01 0.419D+00 0.583D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff:
-0.614D-02 0.652D-01-0.614D-01 0.418D+00 0.584D+00
Gap=
0.328 Goal= None
Shift=
0.000
RMSDP=1.75D-05 MaxDP=2.11D-04 DE=-5.06D-05 OVMax= 3.16D-04
Cycle 6 Pass 0 IDiag 1:
E= -185.837731180929
Delta-E=
-0.000000411014 Rises=F Damp=F
DIIS: error= 7.63D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -185.837731180929
IErMin= 6 ErrMin= 7.63D-05
ErrMax= 7.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-07 BMatP= 8.48D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.698D-03 0.313D-02-0.218D-01 0.115D+00 0.383D+00 0.521D+00
Coeff:
-0.698D-03 0.313D-02-0.218D-01 0.115D+00 0.383D+00 0.521D+00
Gap=
0.328 Goal= None
Shift=
0.000
RMSDP=6.74D-06 MaxDP=1.10D-04 DE=-4.11D-07 OVMax= 1.32D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 7 Pass 1 IDiag 1:
E= -185.837728633598
Delta-E=
0.000002547331 Rises=F Damp=F
DIIS: error= 9.07D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -185.837728633598
IErMin= 1 ErrMin= 9.07D-06
ErrMax= 9.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.80D-09 BMatP= 8.80D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff:
0.100D+01
Gap=
0.328 Goal= None
Shift=
0.000
RMSDP=6.74D-06 MaxDP=1.10D-04 DE= 2.55D-06 OVMax= 8.48D-05
Cycle 8 Pass 1 IDiag 1:
E= -185.837728612129
Delta-E=
0.000000021468 Rises=F Damp=F
DIIS: error= 2.62D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 1 EnMin= -185.837728633598
IErMin= 1 ErrMin= 9.07D-06
ErrMax= 2.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.69D-08 BMatP= 8.80D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.704D+00 0.296D+00
Coeff:
0.704D+00 0.296D+00

Gap=
0.328 Goal= None
Shift=
0.000
RMSDP=3.25D-06 MaxDP=4.13D-05 DE= 2.15D-08 OVMax= 7.93D-05
Cycle 9 Pass 1 IDiag 1:
E= -185.837728639829
Delta-E=
-0.000000027700 Rises=F Damp=F
DIIS: error= 8.02D-06 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -185.837728639829
IErMin= 3 ErrMin= 8.02D-06
ErrMax= 8.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.26D-09 BMatP= 8.80D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.168D+00 0.219D+00 0.613D+00
Coeff:
0.168D+00 0.219D+00 0.613D+00
Gap=
0.328 Goal= None
Shift=
0.000
RMSDP=9.72D-07 MaxDP=1.25D-05 DE=-2.77D-08 OVMax= 2.09D-05
Cycle 10 Pass 1 IDiag 1:
E= -185.837728642302
Delta-E=
-0.000000002473 Rises=F Damp=F
DIIS: error= 2.12D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -185.837728642302
IErMin= 4 ErrMin= 2.12D-06
ErrMax= 2.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-10 BMatP= 3.26D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.311D-01 0.930D-01 0.341D+00 0.534D+00
Coeff:
0.311D-01 0.930D-01 0.341D+00 0.534D+00
Gap=
0.328 Goal= None
Shift=
0.000
RMSDP=2.98D-07 MaxDP=3.63D-06 DE=-2.47D-09 OVMax= 5.27D-06
Cycle 11 Pass 1 IDiag 1:
E= -185.837728642483
Delta-E=
-0.000000000181 Rises=F Damp=F
DIIS: error= 1.04D-06 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -185.837728642483
IErMin= 5 ErrMin= 1.04D-06
ErrMax= 1.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.51D-11 BMatP= 2.82D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.477D-02 0.274D-01 0.125D+00 0.343D+00 0.509D+00
Coeff:
-0.477D-02 0.274D-01 0.125D+00 0.343D+00 0.509D+00
Gap=
0.328 Goal= None
Shift=
0.000
RMSDP=1.03D-07 MaxDP=1.22D-06 DE=-1.81D-10 OVMax= 1.58D-06
Cycle 12 Pass 1 IDiag 1:
E= -185.837728642520
Delta-E=
-0.000000000037 Rises=F Damp=F
DIIS: error= 1.04D-07 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -185.837728642520
IErMin= 6 ErrMin= 1.04D-07
ErrMax= 1.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.62D-13 BMatP= 5.51D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.272D-02 0.598D-02 0.214D-01 0.813D-01 0.122D+00 0.772D+00
Coeff:
-0.272D-02 0.598D-02 0.214D-01 0.813D-01 0.122D+00 0.772D+00
Gap=
0.328 Goal= None
Shift=
0.000
RMSDP=1.24D-08 MaxDP=1.41D-07 DE=-3.72D-11 OVMax= 2.35D-07
Cycle 13 Pass 1 IDiag 1:
E= -185.837728642520
Delta-E=
0.000000000000 Rises=F Damp=F
DIIS: error= 6.93D-09 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 6 EnMin= -185.837728642520
IErMin= 7 ErrMin= 6.93D-09
ErrMax= 6.93D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-15 BMatP= 4.62D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.133D-03-0.410D-03-0.288D-02-0.790D-02-0.154D-01 0.217D-01
Coeff-Com: 0.100D+01
Coeff:
0.133D-03-0.410D-03-0.288D-02-0.790D-02-0.154D-01 0.217D-01
Coeff:
0.100D+01
Gap=
0.328 Goal= None
Shift=
0.000
RMSDP=1.70D-09 MaxDP=1.51D-08 DE= 3.69D-13 OVMax= 2.89D-08

SCF Done: E(RB3LYP) = -185.837728643


A.U. after 13 cycles
NFock= 13 Conv=0.17D-08
-V/T= 2.0087
KE= 1.842372091312D+02 PE=-5.739462010976D+02 EE= 1.342193720021D+02
Leave Link 502 at Fri Oct 30 15:58:42 2015, MaxMem= 536870912 cpu:
2
.1
(Enter /apps/gaussian/g09/l701.exe)
Compute integral first derivatives.
... and contract with generalized density number 0.
R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient.
Leave Link 701 at Fri Oct 30 15:58:42 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Fri Oct 30 15:58:42 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l703.exe)
Compute integral first derivatives, UseDBF=F ICtDFT=
0.
Integral derivatives from FoFJK, PRISM(SPDF).
Calling FoFJK, ICntrl=
2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMat
S=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl=
2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf=
0 NMat= 1 IRICut=
1 DoRegI=T DoRafI=F ISym2E= 0.
FoFCou: FMM=F IPFlag=
0 FMFlag=
100000 FMFlg1=
800
NFxFlg=
0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl=
2127 IOpCl= 0 I1Cent=
0 NGrid=
0
NMat0=
1 NMatS0=
1 NMatT0=
0 NMatD0=
1 NMtDS0=
0 NMtDT
0=
0
Symmetry not used in FoFCou.
Leave Link 703 at Fri Oct 30 15:58:43 2015, MaxMem= 536870912 cpu:
0
.6
(Enter /apps/gaussian/g09/l716.exe)
Dipole
=-5.31505704D-02 1.88972120D-02-1.37955892D-03
***** Axes restored to original set *****
------------------------------------------------------------------Center
Atomic
Forces (Hartrees/Bohr)
Number
Number
X
Y
Z
------------------------------------------------------------------1
7
0.005395304
0.022846751 -0.023820657
2
7
0.002833886
0.001168921 -0.000230053
3
8
-0.009445803 -0.024315396
0.023967504
4
1
0.002072668
0.002425628 -0.001592954
5
1
-0.000856055 -0.002125904
0.001676160
------------------------------------------------------------------Cartesian Forces: Max
0.024315396 RMS
0.012658697
Leave Link 716 at Fri Oct 30 15:58:43 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l103.exe)
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max
0.035398433 RMS
0.012018987
Search for a local minimum.
Step number 14 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
RMS Force = .12019D-01 SwitMx=.10000D-02 MixMth= 1
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points
8 10 12 11 14

13
DE= 9.03D-04 DEPred=-2.79D-04 R=-3.24D+00
Trust test=-3.24D+00 RLast= 3.25D-01 DXMaxT set to 2.06D-01
The second derivative matrix:
R1
R2
R3
R4
A1
R1
1.27842
R2
0.09282 1.30180
R3
-0.00269 -0.04495 0.01105
R4
-0.00357 0.01362 -0.01104 0.56593
A1
-0.00479 -0.17729 -0.00224 -0.00133 0.14999
A2
0.00657 0.01057 -0.00118 -0.01918 0.02907
A3
0.00354 0.01913 0.00442 -0.00211 0.00737
A4
0.00637 0.04195 -0.00205 0.01022 -0.00779
A5
-0.00033 -0.01165 0.00102 -0.00213 0.00215
A2
A3
A4
A5
A2
0.18861
A3
0.00533 0.02302
A4
0.01524 -0.00566 0.07715
A5
0.00293 0.00030 -0.00224 0.00104
ITU= -1 0 -1 0 0 -1 1 1 1 1
Use linear search instead of GDIIS.
Energy rises -- skip Quadratic/GDIIS search.
Quartic linear search produced a step of -0.78366.
Iteration 1 RMS(Cart)= 0.18257659 RMS(Int)= 0.00617916
Iteration 2 RMS(Cart)= 0.00782368 RMS(Int)= 0.00000441
Iteration 3 RMS(Cart)= 0.00000499 RMS(Int)= 0.00000000
Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
ITry= 1 IFail=0 DXMaxC= 3.29D-01 DCOld= 1.00D+10 DXMaxT= 2.06D-01 DXLimC= 3.00D
+00 Rises=T
Variable
Old X
-DE/DX Delta X Delta X Delta X
New X
(Linear)
(Quad) (Total)
R1
2.14426 0.00223 -0.00048 0.00000 -0.00048 2.14378
R2
2.21271 0.03540 0.03722 0.00000 0.03722 2.24993
R3
5.68044 0.00084 0.21520 0.00000 0.21520 5.89564
R4
1.39574 0.00282 0.00739 0.00000 0.00739 1.40313
A1
2.03433 -0.00029 0.04941 0.00000 0.04941 2.08374
A2
3.16718 -0.00294 -0.02122 0.00000 -0.02122 3.14597
A3
1.13511 0.00496 0.10543 0.00000 0.10543 1.24054
A4
3.14333 -0.00008 -0.00128 0.00000 -0.00128 3.14205
A5
3.32922 -0.00035 -0.05596 0.00000 -0.05596 3.27326
Item
Value
Threshold Converged?
Maximum Force
0.035398
0.000450
NO
RMS
Force
0.012019
0.000300
NO
Maximum Displacement
0.329278
0.001800
NO
RMS
Displacement
0.188893
0.001200
NO
Predicted change in Energy=-2.248132D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Leave Link 103 at Fri Oct 30 15:58:43 2015, MaxMem= 536870912 cpu:
.0
(Enter /apps/gaussian/g09/l202.exe)
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.544126
0.177960 -0.027122
2
7
0
0.948814
0.951231 -0.751856
3
8
0
0.114738 -0.633363
0.731122
4
1
0
3.270376 -0.032023
1.085797

5
1
0
3.151182 -0.596848
1.552785
--------------------------------------------------------------------Distance matrix (angstroms):
1
2
3
4
5
1 N
0.000000
2 N
1.134442 0.000000
3 O
1.190611 2.325047 0.000000
4 H
2.952138 3.119840 3.231943 0.000000
5 H
3.145342 3.543775 3.145863 0.742504 0.000000
Stoichiometry
H2N2O
Framework group C1[X(H2N2O)]
Deg. of freedom
9
Full point group
C1
NOp 1
RotChk: IX=3 Diff= 1.69D-01
Largest Abelian subgroup
C1
NOp 1
Largest concise Abelian subgroup C1
NOp 1
Standard orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.141482
0.223181 -0.000020
2
7
0
1.245515 -0.037714 -0.001770
3
8
0
-1.016004
0.502068
0.001351
4
1
0
-0.421536 -2.674516
0.038523
5
1
0
-1.159417 -2.640293 -0.036802
--------------------------------------------------------------------Rotational constants (GHZ):
28.8024403
12.3765190
8.6575661
Leave Link 202 at Fri Oct 30 15:58:43 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l301.exe)
Standard basis: 6-31G(d) (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are
49 symmetry adapted cartesian basis functions of A symmetry.
There are
49 symmetry adapted basis functions of A symmetry.
49 basis functions,
92 primitive gaussians,
49 cartesian basis functio
ns
12 alpha electrons
12 beta electrons
nuclear repulsion energy
68.5253092188 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn=
0 IRanWt=
-1 IRanGd=
0 ICorTp=0 IEmpDi=141
NAtoms=
5 NActive=
5 NUniq=
5 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.
R6Disp: Grimme-D3(BJ) Dispersion energy=
-0.0028087847 Hartrees.
Nuclear repulsion after empirical dispersion term =
68.5225004340 Hartree
s.
Leave Link 301 at Fri Oct 30 15:58:43 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l302.exe)
NPDir=0 NMtPBC=
1 NCelOv=
1 NCel=
1 NClECP=
1 NCelD=
1
NCelK=
1 NCelE2=
1 NClLst=
1 CellRange=
0.0.
One-electron integrals computed using PRISM.
NBasis=
49 RedAO= T EigKep= 1.19D-03 NBF=
49
NBsUse=
49 1.00D-06 EigRej= -1.00D+00 NBFU=
49
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn=
0 IRanWt=
-1 IRanGd=
0 AccXCQ= 0

.00D+00.
Generated NRdTot=
0 NPtTot=
0 NUsed=
0 NTot=
32
NSgBfM=
49
49
49
49
49 MxSgAt=
5 MxSgA2=
5.
Leave Link 302 at Fri Oct 30 15:58:43 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Fri Oct 30 15:58:43 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l401.exe)
Lowest energy guess from the checkpoint file: "/project/kinetics/fmutunga/vdw/
Gau-7336.chk"
B after Tr=
0.000000
0.000000
0.000000
Rot=
0.999492 -0.000052
0.000005
0.031865 Ang= -3.65 deg.
Guess basis will be translated and rotated to current coordinates.
B after Tr=
0.000000
0.000000
0.000000
Rot=
0.999087
0.000294 -0.000046 -0.042716 Ang= 4.90 deg.
Guess basis will be translated and rotated to current coordinates.
CkInt1: FT= 2.16D-01
Max alpha theta= 2.468 degrees.
JPrj=2 DoOrth=T DoCkMO=T.
Leave Link 401 at Fri Oct 30 15:58:43 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l502.exe)
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 ints in memory in canonical form, NReq=101679235.
IVT= 100059392 IEndB= 100059392 NGot= 536870912 MDV= 436060596
LenX= 436060596 LenY= 436057754
Requested convergence on RMS density matrix=1.00D-08 within**** cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on
energy=1.00D-06.
No special actions if energy rises.
FoFCou: FMM=F IPFlag=
0 FMFlag=
0 FMFlg1=
0
NFxFlg=
0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl=
600 IOpCl= 0 I1Cent=
0 NGrid=
0
NMat0=
1 NMatS0= 1225 NMatT0=
0 NMatD0=
1 NMtDS0=
0 NMtDT
0=
0
Symmetry not used in FoFCou.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E= -185.838687017982
DIIS: error= 1.05D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -185.838687017982
IErMin= 1 ErrMin= 1.05D-04
ErrMax= 1.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.50D-07 BMatP= 4.50D-07
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.05D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff:
0.100D+01
Gap=
14.833 Goal= None
Shift=
0.000
RMSDP=3.64D-05 MaxDP=3.16D-04
OVMax= 2.75D-04
Cycle 2 Pass 0 IDiag 1:
E= -185.838687494599
Delta-E=
-0.000000476618 Rises=F Damp=F
DIIS: error= 4.89D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -185.838687494599
IErMin= 2 ErrMin= 4.89D-05

ErrMax= 4.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-07 BMatP= 4.50D-07


IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.345D+00 0.655D+00
Coeff:
0.345D+00 0.655D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=1.33D-05 MaxDP=1.89D-04 DE=-4.77D-07 OVMax= 2.45D-04
Cycle 3 Pass 0 IDiag 1:
E= -185.838687404800
Delta-E=
0.000000089800 Rises=F Damp=F
DIIS: error= 7.28D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin= -185.838687494599
IErMin= 2 ErrMin= 4.89D-05
ErrMax= 7.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-07 BMatP= 1.97D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.175D-01 0.550D+00 0.432D+00
Coeff:
0.175D-01 0.550D+00 0.432D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=9.47D-06 MaxDP=1.22D-04 DE= 8.98D-08 OVMax= 2.19D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 4 Pass 1 IDiag 1:
E= -185.838682828077
Delta-E=
0.000004576723 Rises=F Damp=F
DIIS: error= 2.79D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -185.838682828077
IErMin= 1 ErrMin= 2.79D-05
ErrMax= 2.79D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.55D-08 BMatP= 5.55D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff:
0.100D+01
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=9.47D-06 MaxDP=1.22D-04 DE= 4.58D-06 OVMax= 2.94D-04
Cycle 5 Pass 1 IDiag 1:
E= -185.838682440488
Delta-E=
0.000000387589 Rises=F Damp=F
DIIS: error= 9.61D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 1 EnMin= -185.838682828077
IErMin= 1 ErrMin= 2.79D-05
ErrMax= 9.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.27D-07 BMatP= 5.55D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.759D+00 0.241D+00
Coeff:
0.759D+00 0.241D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=9.90D-06 MaxDP=1.37D-04 DE= 3.88D-07 OVMax= 2.43D-04
Cycle 6 Pass 1 IDiag 1:
E= -185.838682869206
Delta-E=
-0.000000428718 Rises=F Damp=F
DIIS: error= 8.12D-06 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -185.838682869206
IErMin= 3 ErrMin= 8.12D-06
ErrMax= 8.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.90D-09 BMatP= 5.55D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.437D+00 0.152D+00 0.411D+00
Coeff:
0.437D+00 0.152D+00 0.411D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=1.13D-06 MaxDP=1.57D-05 DE=-4.29D-07 OVMax= 1.78D-05
Cycle 7 Pass 1 IDiag 1:
E= -185.838682872583
Delta-E=
-0.000000003377 Rises=F Damp=F
DIIS: error= 2.50D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -185.838682872583
IErMin= 4 ErrMin= 2.50D-06
ErrMax= 2.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.17D-10 BMatP= 4.90D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.743D-02 0.118D-01 0.211D+00 0.770D+00
Coeff:
0.743D-02 0.118D-01 0.211D+00 0.770D+00

Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=2.73D-07 MaxDP=3.86D-06 DE=-3.38D-09 OVMax= 4.54D-06
Cycle 8 Pass 1 IDiag 1:
E= -185.838682872808
Delta-E=
-0.000000000225 Rises=F Damp=F
DIIS: error= 2.26D-07 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -185.838682872808
IErMin= 5 ErrMin= 2.26D-07
ErrMax= 2.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-12 BMatP= 3.17D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.587D-02 0.765D-03 0.590D-01 0.251D+00 0.695D+00
Coeff:
-0.587D-02 0.765D-03 0.590D-01 0.251D+00 0.695D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=3.65D-08 MaxDP=2.88D-07 DE=-2.25D-10 OVMax= 5.02D-07
Cycle 9 Pass 1 IDiag 1:
E= -185.838682872810
Delta-E=
-0.000000000002 Rises=F Damp=F
DIIS: error= 4.07D-08 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -185.838682872810
IErMin= 6 ErrMin= 4.07D-08
ErrMax= 4.07D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.71D-14 BMatP= 3.00D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.161D-02-0.213D-03 0.119D-01 0.500D-01 0.189D+00 0.750D+00
Coeff:
-0.161D-02-0.213D-03 0.119D-01 0.500D-01 0.189D+00 0.750D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=6.47D-09 MaxDP=7.83D-08 DE=-2.16D-12 OVMax= 1.35D-07
SCF Done: E(RB3LYP) = -185.838682873
A.U. after
9 cycles
NFock= 9 Conv=0.65D-08
-V/T= 2.0091
KE= 1.841554835041D+02 PE=-5.716644015801D+02 EE= 1.331477347692D+02
Leave Link 502 at Fri Oct 30 15:58:45 2015, MaxMem= 536870912 cpu:
1
.6
(Enter /apps/gaussian/g09/l701.exe)
Compute integral first derivatives.
... and contract with generalized density number 0.
R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient.
Leave Link 701 at Fri Oct 30 15:58:45 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Fri Oct 30 15:58:45 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l703.exe)
Compute integral first derivatives, UseDBF=F ICtDFT=
0.
Integral derivatives from FoFJK, PRISM(SPDF).
Calling FoFJK, ICntrl=
2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMat
S=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl=
2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf=
0 NMat= 1 IRICut=
1 DoRegI=T DoRafI=F ISym2E= 0.
FoFCou: FMM=F IPFlag=
0 FMFlag=
100000 FMFlg1=
800
NFxFlg=
0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl=
2127 IOpCl= 0 I1Cent=
0 NGrid=
0
NMat0=
1 NMatS0=
1 NMatT0=
0 NMatD0=
1 NMtDS0=
0 NMtDT
0=
0
Symmetry not used in FoFCou.
Leave Link 703 at Fri Oct 30 15:58:46 2015, MaxMem= 536870912 cpu:
0
.6
(Enter /apps/gaussian/g09/l716.exe)
Dipole
=-6.96506512D-03 5.97579723D-03-7.85487430D-04
***** Axes restored to original set *****
-------------------------------------------------------------------

Center
Atomic
Forces (Hartrees/Bohr)
Number
Number
X
Y
Z
------------------------------------------------------------------1
7
0.000060781
0.001618063 -0.001840229
2
7
0.000465476 -0.000198154
0.000434204
3
8
-0.000409673 -0.001586613
0.001609016
4
1
0.000489546
0.000378685 -0.000298180
5
1
-0.000606129 -0.000211981
0.000095190
------------------------------------------------------------------Cartesian Forces: Max
0.001840229 RMS
0.000917249
Leave Link 716 at Fri Oct 30 15:58:46 2015, MaxMem= 536870912 cpu:
.0
(Enter /apps/gaussian/g09/l103.exe)

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max
0.002251059 RMS
0.000872832
Search for a local minimum.
Step number 15 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
RMS Force = .87283D-03 SwitMx=.10000D-02 MixMth= 2
Mixed Optimization -- En-DIIS/RFO-DIIS
Update second derivatives using D2CorX and points
9
8 10 12 11
14 13 15
The second derivative matrix:
R1
R2
R3
R4
A1
R1
1.27901
R2
0.10425 1.43325
R3
-0.00332 -0.05391 0.01075
R4
-0.00250 0.02977 -0.01157 0.56723
A1
-0.00415 -0.17399 -0.00283 -0.00010 0.14902
A2
0.00161 -0.03040 -0.00040 -0.02490 0.03072
A3
-0.00144 -0.04158 0.00349 -0.00687 0.00386
A4
0.00440 0.02507 -0.00134 0.00692 -0.00509
A5
0.00004 -0.00803 0.00098 -0.00156 0.00171
A2
A3
A4
A5
A2
0.18591
A3
0.00924 0.02357
A4
0.01215 -0.00286 0.07181
A5
0.00352 0.00021 -0.00132 0.00086
ITU= 0 -1 0 -1 0 0 -1 1 1 1
Use linear search instead of GDIIS.
Eigenvalues --0.00065 0.00766 0.02184 0.06955 0.11710
Eigenvalues --0.19540 0.56797 1.23232 1.50893
RFO step: Lambda=-2.11997379D-05 EMin= 6.51989869D-04
Quartic linear search produced a step of -0.02447.
Iteration 1 RMS(Cart)= 0.02494505 RMS(Int)= 0.00138437
Iteration 2 RMS(Cart)= 0.00110417 RMS(Int)= 0.00000168
Iteration 3 RMS(Cart)= 0.00000207 RMS(Int)= 0.00000000
Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
ITry= 1 IFail=0 DXMaxC= 3.88D-02 DCOld= 1.00D+10 DXMaxT= 2.06D-01 DXLimC= 3.00D
+00 Rises=F
Variable
Old X
-DE/DX Delta X Delta X Delta X
New X
(Linear)
(Quad) (Total)
R1
2.14378 -0.00005 0.00000 -0.00007 -0.00007 2.14371
R2
2.24993 0.00225 0.00025 -0.00037 -0.00012 2.24981
R3
5.89564 -0.00026 0.00145 -0.01847 -0.01701 5.87863
R4
1.40313 0.00032 0.00005 -0.00018 -0.00013 1.40300

A1
A2
A3
A4
A5

2.08374
3.14597
1.24054
3.14205
3.27326

-0.00078 0.00033 -0.00444 -0.00410 2.07964


-0.00099 -0.00014 -0.00262 -0.00276 3.14321
-0.00010 0.00071 -0.00028 0.00043 1.24096
-0.00001 -0.00001 -0.00195 -0.00196 3.14009
-0.00012 -0.00038 -0.09736 -0.09774 3.17551
Item
Value
Threshold Converged?
Maximum Force
0.002251
0.000450
NO
RMS
Force
0.000873
0.000300
NO
Maximum Displacement
0.038766
0.001800
NO
RMS
Displacement
0.025018
0.001200
NO
Predicted change in Energy=-1.071342D-05
Lowest energy point so far. Saving SCF results.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Leave Link 103 at Fri Oct 30 15:58:46 2015, MaxMem= 536870912 cpu:
.0
(Enter /apps/gaussian/g09/l202.exe)
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.546627
0.177096 -0.025768
2
7
0
0.951074
0.956541 -0.743930
3
8
0
0.120057 -0.639452
0.728349
4
1
0
3.273592 -0.048433
1.065283
5
1
0
3.137886 -0.578794
1.566791
--------------------------------------------------------------------Distance matrix (angstroms):
1
2
3
4
5
1 N
0.000000
2 N
1.134403 0.000000
3 O
1.190548 2.324949 0.000000
4 H
2.945774 3.110838 3.226082 0.000000
5 H
3.134045 3.532539 3.132724 0.742434 0.000000
Stoichiometry
H2N2O
Framework group C1[X(H2N2O)]
Deg. of freedom
9
Full point group
C1
NOp 1
RotChk: IX=3 Diff= 1.45D-02
Largest Abelian subgroup
C1
NOp 1
Largest concise Abelian subgroup C1
NOp 1
Standard orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.139525
0.224651 -0.000630
2
7
0
1.245309 -0.028552 -0.000153
3
8
0
-1.020557
0.492255
0.000630
4
1
0
-0.394004 -2.672385
0.010249
5
1
0
-1.135386 -2.638346 -0.009805
--------------------------------------------------------------------Rotational constants (GHZ):
28.9973137
12.3780639
8.6750444
Leave Link 202 at Fri Oct 30 15:58:46 2015, MaxMem= 536870912 cpu:
.0
(Enter /apps/gaussian/g09/l301.exe)
Standard basis: 6-31G(d) (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are
49 symmetry adapted cartesian basis functions of A symmetry.

There are
49 symmetry adapted basis functions of A symmetry.
49 basis functions,
92 primitive gaussians,
49 cartesian basis functio
ns
12 alpha electrons
12 beta electrons
nuclear repulsion energy
68.5497398224 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn=
0 IRanWt=
-1 IRanGd=
0 ICorTp=0 IEmpDi=141
NAtoms=
5 NActive=
5 NUniq=
5 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.
R6Disp: Grimme-D3(BJ) Dispersion energy=
-0.0028175167 Hartrees.
Nuclear repulsion after empirical dispersion term =
68.5469223058 Hartree
s.
Leave Link 301 at Fri Oct 30 15:58:46 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l302.exe)
NPDir=0 NMtPBC=
1 NCelOv=
1 NCel=
1 NClECP=
1 NCelD=
1
NCelK=
1 NCelE2=
1 NClLst=
1 CellRange=
0.0.
One-electron integrals computed using PRISM.
NBasis=
49 RedAO= T EigKep= 1.19D-03 NBF=
49
NBsUse=
49 1.00D-06 EigRej= -1.00D+00 NBFU=
49
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn=
0 IRanWt=
-1 IRanGd=
0 AccXCQ= 0
.00D+00.
Generated NRdTot=
0 NPtTot=
0 NUsed=
0 NTot=
32
NSgBfM=
49
49
49
49
49 MxSgAt=
5 MxSgA2=
5.
Leave Link 302 at Fri Oct 30 15:58:46 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Fri Oct 30 15:58:46 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l401.exe)
Initial guess from the checkpoint file: "/project/kinetics/fmutunga/vdw/Gau-73
36.chk"
B after Tr=
0.000000
0.000000
0.000000
Rot=
0.999991 -0.000008 -0.000004 -0.004249 Ang= -0.49 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Generating alternative initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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.
Harris En= -185.842236332843
Leave Link 401 at Fri Oct 30 15:58:46 2015, MaxMem= 536870912 cpu:
0

.2
(Enter /apps/gaussian/g09/l502.exe)
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 ints in memory in canonical form, NReq=101679235.
IVT= 100059392 IEndB= 100059392 NGot= 536870912 MDV= 436060596
LenX= 436060596 LenY= 436057754
Requested convergence on RMS density matrix=1.00D-08 within**** cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on
energy=1.00D-06.
No special actions if energy rises.
FoFCou: FMM=F IPFlag=
0 FMFlag=
0 FMFlg1=
0
NFxFlg=
0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl=
600 IOpCl= 0 I1Cent=
0 NGrid=
0
NMat0=
1 NMatS0= 1225 NMatT0=
0 NMatD0=
1 NMtDS0=
0 NMtDT
0=
0
Symmetry not used in FoFCou.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E= -185.838698571397
DIIS: error= 2.36D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -185.838698571397
IErMin= 1 ErrMin= 2.36D-04
ErrMax= 2.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.74D-06 BMatP= 3.74D-06
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.36D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff:
0.100D+01
Gap=
2.028 Goal= None
Shift=
0.000
RMSDP=9.92D-05 MaxDP=8.20D-04
OVMax= 7.28D-04
Cycle 2 Pass 0 IDiag 1:
E= -185.838704527147
Delta-E=
-0.000005955751 Rises=F Damp=F
DIIS: error= 2.37D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -185.838704527147
IErMin= 2 ErrMin= 2.37D-05
ErrMax= 2.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.60D-08 BMatP= 3.74D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.732D-01 0.107D+01
Coeff:
-0.732D-01 0.107D+01
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=7.77D-06 MaxDP=5.94D-05 DE=-5.96D-06 OVMax= 9.77D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E= -185.838699572179
Delta-E=
0.000004954969 Rises=F Damp=F
DIIS: error= 3.05D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -185.838699572179
IErMin= 1 ErrMin= 3.05D-05
ErrMax= 3.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.79D-08 BMatP= 4.79D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff:
0.100D+01
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=7.77D-06 MaxDP=5.94D-05 DE= 4.95D-06 OVMax= 2.72D-04
Cycle 4 Pass 1 IDiag 1:
E= -185.838699272781
Delta-E=
0.000000299398 Rises=F Damp=F
DIIS: error= 9.44D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 1 EnMin= -185.838699572179
IErMin= 1 ErrMin= 3.05D-05

ErrMax= 9.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.16D-07 BMatP= 4.79D-08


IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.752D+00 0.248D+00
Coeff:
0.752D+00 0.248D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=9.42D-06 MaxDP=1.16D-04 DE= 2.99D-07 OVMax= 2.27D-04
Cycle 5 Pass 1 IDiag 1:
E= -185.838699606350
Delta-E=
-0.000000333569 Rises=F Damp=F
DIIS: error= 9.95D-06 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -185.838699606350
IErMin= 3 ErrMin= 9.95D-06
ErrMax= 9.95D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.17D-09 BMatP= 4.79D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.382D+00 0.151D+00 0.468D+00
Coeff:
0.382D+00 0.151D+00 0.468D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=1.12D-06 MaxDP=1.68D-05 DE=-3.34D-07 OVMax= 2.01D-05
Cycle 6 Pass 1 IDiag 1:
E= -185.838699609911
Delta-E=
-0.000000003560 Rises=F Damp=F
DIIS: error= 4.34D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -185.838699609911
IErMin= 4 ErrMin= 4.34D-06
ErrMax= 4.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.58D-10 BMatP= 5.17D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.841D-01 0.464D-01 0.301D+00 0.569D+00
Coeff:
0.841D-01 0.464D-01 0.301D+00 0.569D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=3.53D-07 MaxDP=5.51D-06 DE=-3.56D-09 OVMax= 7.36D-06
Cycle 7 Pass 1 IDiag 1:
E= -185.838699610440
Delta-E=
-0.000000000529 Rises=F Damp=F
DIIS: error= 3.77D-07 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -185.838699610440
IErMin= 5 ErrMin= 3.77D-07
ErrMax= 3.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-11 BMatP= 7.58D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.562D-02 0.133D-02 0.467D-01 0.164D+00 0.794D+00
Coeff:
-0.562D-02 0.133D-02 0.467D-01 0.164D+00 0.794D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=6.12D-08 MaxDP=7.56D-07 DE=-5.29D-10 OVMax= 1.13D-06
Cycle 8 Pass 1 IDiag 1:
E= -185.838699610448
Delta-E=
-0.000000000009 Rises=F Damp=F
DIIS: error= 3.29D-08 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -185.838699610448
IErMin= 6 ErrMin= 3.29D-08
ErrMax= 3.29D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.40D-14 BMatP= 1.04D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.163D-02-0.242D-03 0.742D-02 0.266D-01 0.168D+00 0.800D+00
Coeff:
-0.163D-02-0.242D-03 0.742D-02 0.266D-01 0.168D+00 0.800D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=5.90D-09 MaxDP=3.80D-08 DE=-8.64D-12 OVMax= 9.60D-08
SCF Done: E(RB3LYP) = -185.838699610
A.U. after
8 cycles
NFock= 8 Conv=0.59D-08
-V/T= 2.0091
KE= 1.841559633372D+02 PE=-5.717131522981D+02 EE= 1.331715670448D+02
Leave Link 502 at Fri Oct 30 15:58:48 2015, MaxMem= 536870912 cpu:
1
.5
(Enter /apps/gaussian/g09/l701.exe)
Compute integral first derivatives.
... and contract with generalized density number 0.
R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient.

Leave Link 701 at Fri Oct 30 15:58:48 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Fri Oct 30 15:58:48 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l703.exe)
Compute integral first derivatives, UseDBF=F ICtDFT=
0.
Integral derivatives from FoFJK, PRISM(SPDF).
Calling FoFJK, ICntrl=
2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMat
S=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl=
2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf=
0 NMat= 1 IRICut=
1 DoRegI=T DoRafI=F ISym2E= 0.
FoFCou: FMM=F IPFlag=
0 FMFlag=
100000 FMFlg1=
800
NFxFlg=
0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl=
2127 IOpCl= 0 I1Cent=
0 NGrid=
0
NMat0=
1 NMatS0=
1 NMatT0=
0 NMatD0=
1 NMtDS0=
0 NMtDT
0=
0
Symmetry not used in FoFCou.
Leave Link 703 at Fri Oct 30 15:58:49 2015, MaxMem= 536870912 cpu:
0
.6
(Enter /apps/gaussian/g09/l716.exe)
Dipole
=-6.73765134D-03 7.23249694D-03-7.26539745D-04
***** Axes restored to original set *****
------------------------------------------------------------------Center
Atomic
Forces (Hartrees/Bohr)
Number
Number
X
Y
Z
------------------------------------------------------------------1
7
0.000352407
0.001788582 -0.001505947
2
7
0.000341209 -0.000229299
0.000195243
3
8
-0.000588706 -0.001719340
0.001511599
4
1
0.000505654
0.000425119 -0.000312729
5
1
-0.000610563 -0.000265063
0.000111834
------------------------------------------------------------------Cartesian Forces: Max
0.001788582 RMS
0.000908318
Leave Link 716 at Fri Oct 30 15:58:49 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l103.exe)
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max
0.002345244 RMS
0.000863579
Search for a local minimum.
Step number 16 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
RMS Force = .86358D-03 SwitMx=.10000D-02 MixMth= 2
Mixed Optimization -- En-DIIS/RFO-DIIS
Swapping is turned off.
Update second derivatives using D2CorX and points
8 10 12 11 14
13 15 16
DE= -1.67D-05 DEPred=-1.07D-05 R= 1.56D+00
TightC=F SS= 1.41D+00 RLast= 9.94D-02 DXNew= 3.4626D-01 2.9807D-01
Trust test= 1.56D+00 RLast= 9.94D-02 DXMaxT set to 2.98D-01
The second derivative matrix:
R1
R2
R3
R4
A1
R1
1.27980
R2
0.11784 1.36325

R3
R4
A1
A2
A3
A4
A5

-0.00441 -0.03483 0.00762


-0.00023 0.01852 -0.00839 0.56533
-0.00816 -0.12287 -0.01240 0.00861 0.12057
0.00135 0.05794 -0.01093 -0.01076 -0.00268
-0.00100 -0.02689 0.00256 -0.00485 0.00062
0.00712 0.04453 -0.00109 0.00988 -0.00648
0.00070 0.00777 -0.00028 0.00098 -0.00259
A2
A3
A4
A5
A2
0.15687
A3
0.00623 0.02263
A4
0.01880 -0.00148 0.07831
A5
0.00154 -0.00031 0.00089 0.00094
ITU= 1 0 -1 0 -1 0 0 -1 1 1
Eigenvalues --0.00082 0.00359 0.02179 0.07285 0.11065
Eigenvalues --0.15851 0.56581 1.20197 1.45931
En-DIIS/RFO-DIIS IScMMF=
0 using points:
16 15
RFO step: Lambda=-8.76602561D-06.
NNeg= 0 NP= 2 Switch= 2.50D-03 Rises=F DC= 1.67D-05 SmlDif= 1.00D-05
RMS Error= 0.2150427843D-02 NUsed= 2 EDIIS=F
DidBck=F Rises=F RFO-DIIS coefs:
2.10981 -1.10981
Iteration 1 RMS(Cart)= 0.04043110 RMS(Int)= 0.00128498
Iteration 2 RMS(Cart)= 0.00099348 RMS(Int)= 0.00000149
Iteration 3 RMS(Cart)= 0.00000165 RMS(Int)= 0.00000000
Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
ITry= 1 IFail=0 DXMaxC= 6.81D-02 DCOld= 1.00D+10 DXMaxT= 2.98D-01 DXLimC= 3.00D
+00 Rises=F
Variable
Old X
-DE/DX Delta X Delta X Delta X
New X
(Linear)
(Quad) (Total)
R1
2.14371 0.00004 -0.00008 -0.00016 -0.00024 2.14347
R2
2.24981 0.00235 -0.00013 -0.00116 -0.00129 2.24852
R3
5.87863 -0.00025 -0.01888 -0.06862 -0.08750 5.79113
R4
1.40300 0.00038 -0.00015 -0.00021 -0.00035 1.40265
A1
2.07964 -0.00079 -0.00455 -0.01414 -0.01870 2.06094
A2
3.14321 -0.00056 -0.00306 -0.00645 -0.00952 3.13369
A3
1.24096 -0.00008 0.00047 0.00633 0.00681 1.24777
A4
3.14009 0.00025 -0.00217 0.00677 0.00460 3.14470
A5
3.17551 -0.00003 -0.10848 0.02197 -0.08651 3.08900
Item
Value
Threshold Converged?
Maximum Force
0.002345
0.000450
NO
RMS
Force
0.000864
0.000300
NO
Maximum Displacement
0.068063
0.001800
NO
RMS
Displacement
0.040628
0.001200
NO
Predicted change in Energy=-2.081547D-05
Lowest energy point so far. Saving SCF results.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Leave Link 103 at Fri Oct 30 15:58:49 2015, MaxMem= 536870912 cpu:
.0
(Enter /apps/gaussian/g09/l202.exe)
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.558881
0.174745 -0.016202
2
7
0
0.971314
0.956317 -0.727279
3
8
0
0.135544 -0.648740
0.731081
4
1
0
3.261628 -0.059732
1.037228
5
1
0
3.101869 -0.555632
1.565898
---------------------------------------------------------------------

Distance matrix (angstroms):


1
2
3
4
5
1 N
0.000000
2 N
1.134278 0.000000
3 O
1.189863 2.324120 0.000000
4 H
2.910247 3.064536 3.195787 0.000000
5 H
3.082739 3.476193 3.082965 0.742248 0.000000
Stoichiometry
H2N2O
Framework group C1[X(H2N2O)]
Deg. of freedom
9
Full point group
C1
NOp 1
RotChk: IX=1 Diff= 6.97D-02
Largest Abelian subgroup
C1
NOp 1
Largest concise Abelian subgroup C1
NOp 1
Standard orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.127455
0.230952
0.001258
2
7
0
1.242418
0.022522
0.000106
3
8
0
-1.043838
0.440333 -0.001114
4
1
0
-0.248469 -2.654860 -0.016139
5
1
0
-0.989933 -2.642116
0.015508
--------------------------------------------------------------------Rotational constants (GHZ):
29.8973468
12.3931945
8.7615483
Leave Link 202 at Fri Oct 30 15:58:49 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l301.exe)
Standard basis: 6-31G(d) (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are
49 symmetry adapted cartesian basis functions of A symmetry.
There are
49 symmetry adapted basis functions of A symmetry.
49 basis functions,
92 primitive gaussians,
49 cartesian basis functio
ns
12 alpha electrons
12 beta electrons
nuclear repulsion energy
68.6755747760 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn=
0 IRanWt=
-1 IRanGd=
0 ICorTp=0 IEmpDi=141
NAtoms=
5 NActive=
5 NUniq=
5 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.
R6Disp: Grimme-D3(BJ) Dispersion energy=
-0.0028595624 Hartrees.
Nuclear repulsion after empirical dispersion term =
68.6727152136 Hartree
s.
Leave Link 301 at Fri Oct 30 15:58:49 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l302.exe)
NPDir=0 NMtPBC=
1 NCelOv=
1 NCel=
1 NClECP=
1 NCelD=
1
NCelK=
1 NCelE2=
1 NClLst=
1 CellRange=
0.0.
One-electron integrals computed using PRISM.
NBasis=
49 RedAO= T EigKep= 1.19D-03 NBF=
49
NBsUse=
49 1.00D-06 EigRej= -1.00D+00 NBFU=
49
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn=
0 IRanWt=
-1 IRanGd=
0 AccXCQ= 0
.00D+00.
Generated NRdTot=
0 NPtTot=
0 NUsed=
0 NTot=

32
NSgBfM=
49
49
49
49
49 MxSgAt=
5 MxSgA2=
5.
Leave Link 302 at Fri Oct 30 15:58:49 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Fri Oct 30 15:58:49 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l401.exe)
Initial guess from the checkpoint file: "/project/kinetics/fmutunga/vdw/Gau-73
36.chk"
B after Tr=
0.000000
0.000000
0.000000
Rot=
0.999717
0.000003
0.000000 -0.023794 Ang= 2.73 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Generating alternative initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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.
Harris En= -185.842159472903
Leave Link 401 at Fri Oct 30 15:58:49 2015, MaxMem= 536870912 cpu:
0
.2
(Enter /apps/gaussian/g09/l502.exe)
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 ints in memory in canonical form, NReq=101679235.
IVT= 100059392 IEndB= 100059392 NGot= 536870912 MDV= 436060596
LenX= 436060596 LenY= 436057754
Requested convergence on RMS density matrix=1.00D-08 within**** cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on
energy=1.00D-06.
No special actions if energy rises.
FoFCou: FMM=F IPFlag=
0 FMFlag=
0 FMFlg1=
0
NFxFlg=
0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl=
600 IOpCl= 0 I1Cent=
0 NGrid=
0
NMat0=
1 NMatS0= 1225 NMatT0=
0 NMatD0=
1 NMtDS0=
0 NMtDT
0=
0
Symmetry not used in FoFCou.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E= -185.838676417034
DIIS: error= 9.14D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -185.838676417034
IErMin= 1 ErrMin= 9.14D-04
ErrMax= 9.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-05 BMatP= 3.32D-05
IDIUse=3 WtCom= 9.91D-01 WtEn= 9.14D-03
Coeff-Com: 0.100D+01

Coeff-En: 0.100D+01
Coeff:
0.100D+01
Gap=
2.020 Goal= None
Shift=
RMSDP=3.05D-04 MaxDP=3.43D-03

0.000
OVMax= 2.38D-03

Cycle 2 Pass 0 IDiag 1:


E= -185.838729096374
Delta-E=
-0.000052679340 Rises=F Damp=F
DIIS: error= 8.24D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -185.838729096374
IErMin= 2 ErrMin= 8.24D-05
ErrMax= 8.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.33D-07 BMatP= 3.32D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.595D-01 0.106D+01
Coeff:
-0.595D-01 0.106D+01
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=3.60D-05 MaxDP=4.11D-04 DE=-5.27D-05 OVMax= 7.14D-04
Cycle 3 Pass 0 IDiag 1:
E= -185.838727571436
Delta-E=
0.000001524938 Rises=F Damp=F
DIIS: error= 2.44D-04 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin= -185.838729096374
IErMin= 2 ErrMin= 8.24D-05
ErrMax= 2.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-06 BMatP= 6.33D-07
IDIUse=3 WtCom= 3.90D-01 WtEn= 6.10D-01
Coeff-Com: -0.551D-01 0.768D+00 0.288D+00
Coeff-En: 0.000D+00 0.774D+00 0.226D+00
Coeff:
-0.215D-01 0.771D+00 0.250D+00
Gap=
0.324 Goal= None
Shift=
0.000
RMSDP=2.49D-05 MaxDP=3.11D-04 DE= 1.52D-06 OVMax= 6.01D-04
Cycle 4 Pass 0 IDiag 1:
E= -185.838729737062
Delta-E=
-0.000002165626 Rises=F Damp=F
DIIS: error= 2.74D-05 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -185.838729737062
IErMin= 4 ErrMin= 2.74D-05
ErrMax= 2.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.66D-08 BMatP= 6.33D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.193D-01 0.234D+00 0.139D+00 0.646D+00
Coeff:
-0.193D-01 0.234D+00 0.139D+00 0.646D+00
Gap=
0.324 Goal= None
Shift=
0.000
RMSDP=4.73D-06 MaxDP=6.67D-05 DE=-2.17D-06 OVMax= 8.12D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 5 Pass 1 IDiag 1:
E= -185.838724965215
Delta-E=
0.000004771847 Rises=F Damp=F
DIIS: error= 2.16D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -185.838724965215
IErMin= 1 ErrMin= 2.16D-05
ErrMax= 2.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-08 BMatP= 2.32D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff:
0.100D+01
Gap=
0.324 Goal= None
Shift=
0.000
RMSDP=4.73D-06 MaxDP=6.67D-05 DE= 4.77D-06 OVMax= 1.01D-04
Cycle 6 Pass 1 IDiag 1:
E= -185.838724919353
Delta-E=
0.000000045862 Rises=F Damp=F
DIIS: error= 4.67D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 1 EnMin= -185.838724965215
IErMin= 1 ErrMin= 2.16D-05
ErrMax= 4.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.67D-08 BMatP= 2.32D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.667D+00 0.333D+00
Coeff:
0.667D+00 0.333D+00
Gap=
0.324 Goal= None
Shift=
0.000

RMSDP=3.87D-06 MaxDP=5.94D-05 DE= 4.59D-08 OVMax= 7.01D-05


Cycle 7 Pass 1 IDiag 1:
E= -185.838724978913
Delta-E=
-0.000000059560 Rises=F Damp=F
DIIS: error= 1.02D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -185.838724978913
IErMin= 3 ErrMin= 1.02D-05
ErrMax= 1.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.80D-09 BMatP= 2.32D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.393D+00 0.231D+00 0.375D+00
Coeff:
0.393D+00 0.231D+00 0.375D+00
Gap=
0.324 Goal= None
Shift=
0.000
RMSDP=1.40D-06 MaxDP=1.77D-05 DE=-5.96D-08 OVMax= 3.35D-05
Cycle 8 Pass 1 IDiag 1:
E= -185.838724981958
Delta-E=
-0.000000003045 Rises=F Damp=F
DIIS: error= 4.97D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -185.838724981958
IErMin= 4 ErrMin= 4.97D-06
ErrMax= 4.97D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-09 BMatP= 4.80D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.318D-02 0.353D-01 0.346D+00 0.622D+00
Coeff:
-0.318D-02 0.353D-01 0.346D+00 0.622D+00
Gap=
0.324 Goal= None
Shift=
0.000
RMSDP=4.94D-07 MaxDP=6.37D-06 DE=-3.05D-09 OVMax= 1.02D-05
Cycle 9 Pass 1 IDiag 1:
E= -185.838724982901
Delta-E=
-0.000000000943 Rises=F Damp=F
DIIS: error= 3.40D-07 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -185.838724982901
IErMin= 5 ErrMin= 3.40D-07
ErrMax= 3.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.42D-12 BMatP= 1.21D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.669D-02 0.826D-02 0.123D+00 0.222D+00 0.653D+00
Coeff:
-0.669D-02 0.826D-02 0.123D+00 0.222D+00 0.653D+00
Gap=
0.324 Goal= None
Shift=
0.000
RMSDP=4.74D-08 MaxDP=4.06D-07 DE=-9.43D-10 OVMax= 4.79D-07
Cycle 10 Pass 1 IDiag 1:
E= -185.838724982907
Delta-E=
-0.000000000005 Rises=F Damp=F
DIIS: error= 7.52D-08 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -185.838724982907
IErMin= 6 ErrMin= 7.52D-08
ErrMax= 7.52D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-13 BMatP= 5.42D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.117D-02 0.590D-04 0.143D-01 0.170D-01 0.109D+00 0.861D+00
Coeff:
-0.117D-02 0.590D-04 0.143D-01 0.170D-01 0.109D+00 0.861D+00
Gap=
0.324 Goal= None
Shift=
0.000
RMSDP=9.88D-09 MaxDP=1.14D-07 DE=-5.29D-12 OVMax= 2.10D-07
SCF Done: E(RB3LYP) = -185.838724983
A.U. after 10 cycles
NFock= 10 Conv=0.99D-08
-V/T= 2.0091
KE= 1.841595459010D+02 PE=-5.719652185405D+02 EE= 1.332942324429D+02
Leave Link 502 at Fri Oct 30 15:58:51 2015, MaxMem= 536870912 cpu:
1
.7
(Enter /apps/gaussian/g09/l701.exe)
Compute integral first derivatives.
... and contract with generalized density number 0.
R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient.
Leave Link 701 at Fri Oct 30 15:58:51 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Fri Oct 30 15:58:51 2015, MaxMem= 536870912 cpu:
0

.0
(Enter /apps/gaussian/g09/l703.exe)
Compute integral first derivatives, UseDBF=F ICtDFT=
0.
Integral derivatives from FoFJK, PRISM(SPDF).
Calling FoFJK, ICntrl=
2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMat
S=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl=
2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf=
0 NMat= 1 IRICut=
1 DoRegI=T DoRafI=F ISym2E= 0.
FoFCou: FMM=F IPFlag=
0 FMFlag=
100000 FMFlg1=
800
NFxFlg=
0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl=
2127 IOpCl= 0 I1Cent=
0 NGrid=
0
NMat0=
1 NMatS0=
1 NMatT0=
0 NMatD0=
1 NMtDS0=
0 NMtDT
0=
0
Symmetry not used in FoFCou.
Leave Link 703 at Fri Oct 30 15:58:52 2015, MaxMem= 536870912 cpu:
0
.6
(Enter /apps/gaussian/g09/l716.exe)
Dipole
=-7.11063685D-03 1.15377990D-02 1.35805132D-03
***** Axes restored to original set *****
------------------------------------------------------------------Center
Atomic
Forces (Hartrees/Bohr)
Number
Number
X
Y
Z
------------------------------------------------------------------1
7
0.001885107
0.001705671 -0.001891410
2
7
-0.000252265
0.000313396 -0.000092790
3
8
-0.001620180 -0.002145225
0.002129395
4
1
0.000593605
0.000510040 -0.000354425
5
1
-0.000606268 -0.000383883
0.000209231
------------------------------------------------------------------Cartesian Forces: Max
0.002145225 RMS
0.001245498
Leave Link 716 at Fri Oct 30 15:58:52 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l103.exe)
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max
0.003398498 RMS
0.001228345
Search for a local minimum.
Step number 17 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
RMS Force = .12283D-02 SwitMx=.10000D-02 MixMth= 1
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points
8 10 12 11 14
13 15 16 17
DE= -2.54D-05 DEPred=-2.08D-05 R= 1.22D+00
TightC=F SS= 1.41D+00 RLast= 1.25D-01 DXNew= 5.0129D-01 3.7529D-01
Trust test= 1.22D+00 RLast= 1.25D-01 DXMaxT set to 3.75D-01
The second derivative matrix:
R1
R2
R3
R4
A1
R1
1.28331
R2
0.12711 1.23519
R3
-0.00365 -0.01925 0.00667
R4
0.00184 0.00399 -0.00617 0.56393
A1
-0.00945 -0.09653 -0.01618 0.01247 0.10991
A2
0.02040 0.18796 -0.01162 0.00925 -0.01829
A3
0.00102 -0.00189 0.00274 -0.00217 -0.00094
A4
-0.00051 -0.01137 -0.00211 0.00274 -0.00425

A5

0.00182 0.01224 -0.00028 0.00195 -0.00358


A2
A3
A4
A5
A2
0.21453
A3
0.00823 0.02509
A4
-0.00137 -0.00214 0.08867
A5
0.00663 0.00019 -0.00083 0.00110
ITU= 1 1 0 -1 0 -1 0 0 -1 1
Use linear search instead of GDIIS.
Eigenvalues --0.00071 0.00234 0.02487 0.08745 0.10586
Eigenvalues --0.18175 0.56455 1.15129 1.40958
RFO step: Lambda=-2.55818064D-05 EMin= 7.12381218D-04
Quartic linear search produced a step of 0.11536.
Iteration 1 RMS(Cart)= 0.02487400 RMS(Int)= 0.00015399
Iteration 2 RMS(Cart)= 0.00011898 RMS(Int)= 0.00000002
Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000
ITry= 1 IFail=0 DXMaxC= 4.01D-02 DCOld= 1.00D+10 DXMaxT= 3.75D-01 DXLimC= 3.00D
+00 Rises=F
Variable
Old X
-DE/DX Delta X Delta X Delta X
New X
(Linear)
(Quad) (Total)
R1
2.14347 0.00036 -0.00003 -0.00004 -0.00007 2.14340
R2
2.24852 0.00340 -0.00015 0.00089 0.00074 2.24925
R3
5.79113 -0.00013 -0.01009 -0.05735 -0.06745 5.72369
R4
1.40265 0.00054 -0.00004 0.00081 0.00077 1.40342
A1
2.06094 -0.00073 -0.00216 -0.01508 -0.01724 2.04371
A2
3.13369 0.00090 -0.00110 -0.00016 -0.00126 3.13244
A3
1.24777 0.00007 0.00079 0.00865 0.00944 1.25721
A4
3.14470 -0.00051 0.00053 -0.00866 -0.00813 3.13657
A5
3.08900 0.00005 -0.00998 -0.01520 -0.02518 3.06383
Item
Value
Threshold Converged?
Maximum Force
0.003398
0.000450
NO
RMS
Force
0.001228
0.000300
NO
Maximum Displacement
0.040100
0.001800
NO
RMS
Displacement
0.024893
0.001200
NO
Predicted change in Energy=-1.385771D-05
Lowest energy point so far. Saving SCF results.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Leave Link 103 at Fri Oct 30 15:58:52 2015, MaxMem= 536870912 cpu:
.0
(Enter /apps/gaussian/g09/l202.exe)
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.568724
0.168679 -0.011159
2
7
0
0.989512
0.953533 -0.713613
3
8
0
0.135769 -0.651952
0.734374
4
1
0
3.254583 -0.057820
1.024352
5
1
0
3.080649 -0.545482
1.556773
--------------------------------------------------------------------Distance matrix (angstroms):
1
2
3
4
5
1 N
0.000000
2 N
1.134240 0.000000
3 O
1.190254 2.324463 0.000000
4 H
2.887460 3.028845 3.188116 0.000000
5 H
3.046015 3.431407 3.059411 0.742657 0.000000
Stoichiometry
H2N2O
Framework group C1[X(H2N2O)]

Deg. of freedom
9
Full point group
C1
NOp 1
RotChk: IX=1 Diff= 8.25D-02
Largest Abelian subgroup
C1
NOp 1
Largest concise Abelian subgroup C1
NOp 1
Standard orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.112806
0.235485 -0.001885
2
7
0
1.236588
0.081866
0.002006
3
8
0
-1.067900
0.385931
0.000004
4
1
0
-0.080708 -2.645411 -0.022352
5
1
0
-0.821850 -2.663494
0.021470
--------------------------------------------------------------------Rotational constants (GHZ):
30.4528376
12.3987150
8.8115854
Leave Link 202 at Fri Oct 30 15:58:52 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l301.exe)
Standard basis: 6-31G(d) (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are
49 symmetry adapted cartesian basis functions of A symmetry.
There are
49 symmetry adapted basis functions of A symmetry.
49 basis functions,
92 primitive gaussians,
49 cartesian basis functio
ns
12 alpha electrons
12 beta electrons
nuclear repulsion energy
68.7323229906 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn=
0 IRanWt=
-1 IRanGd=
0 ICorTp=0 IEmpDi=141
NAtoms=
5 NActive=
5 NUniq=
5 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.
R6Disp: Grimme-D3(BJ) Dispersion energy=
-0.0028871471 Hartrees.
Nuclear repulsion after empirical dispersion term =
68.7294358435 Hartree
s.
Leave Link 301 at Fri Oct 30 15:58:52 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l302.exe)
NPDir=0 NMtPBC=
1 NCelOv=
1 NCel=
1 NClECP=
1 NCelD=
1
NCelK=
1 NCelE2=
1 NClLst=
1 CellRange=
0.0.
One-electron integrals computed using PRISM.
NBasis=
49 RedAO= T EigKep= 1.19D-03 NBF=
49
NBsUse=
49 1.00D-06 EigRej= -1.00D+00 NBFU=
49
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn=
0 IRanWt=
-1 IRanGd=
0 AccXCQ= 0
.00D+00.
Generated NRdTot=
0 NPtTot=
0 NUsed=
0 NTot=
32
NSgBfM=
49
49
49
49
49 MxSgAt=
5 MxSgA2=
5.
Leave Link 302 at Fri Oct 30 15:58:52 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Fri Oct 30 15:58:52 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l401.exe)

Initial guess from the checkpoint file: "/project/kinetics/fmutunga/vdw/Gau-73


36.chk"
B after Tr=
0.000000
0.000000
0.000000
Rot=
0.999627
0.000006
0.000001 -0.027318 Ang= 3.13 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Generating alternative initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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.
Harris En= -185.842114585778
Leave Link 401 at Fri Oct 30 15:58:52 2015, MaxMem= 536870912 cpu:
0
.2
(Enter /apps/gaussian/g09/l502.exe)
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 ints in memory in canonical form, NReq=101679235.
IVT= 100059392 IEndB= 100059392 NGot= 536870912 MDV= 436060596
LenX= 436060596 LenY= 436057754
Requested convergence on RMS density matrix=1.00D-08 within**** cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on
energy=1.00D-06.
No special actions if energy rises.
FoFCou: FMM=F IPFlag=
0 FMFlag=
0 FMFlg1=
0
NFxFlg=
0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl=
600 IOpCl= 0 I1Cent=
0 NGrid=
0
NMat0=
1 NMatS0= 1225 NMatT0=
0 NMatD0=
1 NMtDS0=
0 NMtDT
0=
0
Symmetry not used in FoFCou.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E= -185.838681813884
DIIS: error= 7.27D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -185.838681813884
IErMin= 1 ErrMin= 7.27D-04
ErrMax= 7.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-05 BMatP= 4.20D-05
IDIUse=3 WtCom= 9.93D-01 WtEn= 7.27D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff:
0.100D+01
Gap=
2.013 Goal= None
Shift=
0.000
RMSDP=2.67D-04 MaxDP=2.37D-03
OVMax= 2.74D-03
Cycle 2 Pass 0 IDiag 1:
E= -185.838747296579
Delta-E=
-0.000065482695 Rises=F Damp=F
DIIS: error= 9.29D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -185.838747296579
IErMin= 2 ErrMin= 9.29D-05

ErrMax= 9.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.36D-07 BMatP= 4.20D-05


IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.697D-01 0.107D+01
Coeff:
-0.697D-01 0.107D+01
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=2.08D-05 MaxDP=1.60D-04 DE=-6.55D-05 OVMax= 3.15D-04
Cycle 3 Pass 0 IDiag 1:
E= -185.838747869674
Delta-E=
-0.000000573095 Rises=F Damp=F
DIIS: error= 3.88D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -185.838747869674
IErMin= 3 ErrMin= 3.88D-05
ErrMax= 3.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-07 BMatP= 5.36D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.250D-01 0.344D+00 0.681D+00
Coeff:
-0.250D-01 0.344D+00 0.681D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=8.57D-06 MaxDP=1.14D-04 DE=-5.73D-07 OVMax= 1.64D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 4 Pass 1 IDiag 1:
E= -185.838740700536
Delta-E=
0.000007169138 Rises=F Damp=F
DIIS: error= 4.94D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -185.838740700536
IErMin= 1 ErrMin= 4.94D-05
ErrMax= 4.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-07 BMatP= 1.61D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff:
0.100D+01
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=8.57D-06 MaxDP=1.14D-04 DE= 7.17D-06 OVMax= 4.97D-04
Cycle 5 Pass 1 IDiag 1:
E= -185.838739573906
Delta-E=
0.000001126630 Rises=F Damp=F
DIIS: error= 1.61D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 1 EnMin= -185.838740700536
IErMin= 1 ErrMin= 4.94D-05
ErrMax= 1.61D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-06 BMatP= 1.61D-07
IDIUse=3 WtCom= 4.41D-01 WtEn= 5.59D-01
Coeff-Com: 0.758D+00 0.242D+00
Coeff-En: 0.842D+00 0.158D+00
Coeff:
0.805D+00 0.195D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=1.35D-05 MaxDP=1.88D-04 DE= 1.13D-06 OVMax= 3.32D-04
Cycle 6 Pass 1 IDiag 1:
E= -185.838740789086
Delta-E=
-0.000001215180 Rises=F Damp=F
DIIS: error= 3.34D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -185.838740789086
IErMin= 3 ErrMin= 3.34D-05
ErrMax= 3.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.26D-08 BMatP= 1.61D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.483D+00 0.792D-01 0.438D+00
Coeff:
0.483D+00 0.792D-01 0.438D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=2.81D-06 MaxDP=4.19D-05 DE=-1.22D-06 OVMax= 5.33D-05
Cycle 7 Pass 1 IDiag 1:
E= -185.838740829665
Delta-E=
-0.000000040579 Rises=F Damp=F
DIIS: error= 1.89D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -185.838740829665
IErMin= 4 ErrMin= 1.89D-06
ErrMax= 1.89D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-10 BMatP= 5.26D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.902D-02-0.189D-01 0.110D+00 0.918D+00

Coeff:
-0.902D-02-0.189D-01 0.110D+00 0.918D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=2.11D-07 MaxDP=2.40D-06 DE=-4.06D-08 OVMax= 3.30D-06
Cycle 8 Pass 1 IDiag 1:
E= -185.838740829786
Delta-E=
-0.000000000121 Rises=F Damp=F
DIIS: error= 1.76D-07 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -185.838740829786
IErMin= 5 ErrMin= 1.76D-07
ErrMax= 1.76D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-12 BMatP= 1.69D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.738D-02-0.644D-02 0.249D-01 0.227D+00 0.762D+00
Coeff:
-0.738D-02-0.644D-02 0.249D-01 0.227D+00 0.762D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=2.51D-08 MaxDP=2.47D-07 DE=-1.21D-10 OVMax= 4.51D-07
Cycle 9 Pass 1 IDiag 1:
E= -185.838740829788
Delta-E=
-0.000000000002 Rises=F Damp=F
DIIS: error= 2.16D-08 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -185.838740829788
IErMin= 6 ErrMin= 2.16D-08
ErrMax= 2.16D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.54D-14 BMatP= 2.07D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.635D-03-0.556D-03 0.126D-02 0.108D-01 0.127D+00 0.862D+00
Coeff:
-0.635D-03-0.556D-03 0.126D-02 0.108D-01 0.127D+00 0.862D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=5.73D-09 MaxDP=5.41D-08 DE=-2.39D-12 OVMax= 9.88D-08
SCF Done: E(RB3LYP) = -185.838740830
A.U. after
9 cycles
NFock= 9 Conv=0.57D-08
-V/T= 2.0091
KE= 1.841581893913D+02 PE=-5.720774777042D+02 EE= 1.333511116396D+02
Leave Link 502 at Fri Oct 30 15:58:54 2015, MaxMem= 536870912 cpu:
1
.7
(Enter /apps/gaussian/g09/l701.exe)
Compute integral first derivatives.
... and contract with generalized density number 0.
R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient.
Leave Link 701 at Fri Oct 30 15:58:54 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Fri Oct 30 15:58:54 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l703.exe)
Compute integral first derivatives, UseDBF=F ICtDFT=
0.
Integral derivatives from FoFJK, PRISM(SPDF).
Calling FoFJK, ICntrl=
2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMat
S=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl=
2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf=
0 NMat= 1 IRICut=
1 DoRegI=T DoRafI=F ISym2E= 0.
FoFCou: FMM=F IPFlag=
0 FMFlag=
100000 FMFlg1=
800
NFxFlg=
0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl=
2127 IOpCl= 0 I1Cent=
0 NGrid=
0
NMat0=
1 NMatS0=
1 NMatT0=
0 NMatD0=
1 NMtDS0=
0 NMtDT
0=
0
Symmetry not used in FoFCou.
Leave Link 703 at Fri Oct 30 15:58:55 2015, MaxMem= 536870912 cpu:
0
.6
(Enter /apps/gaussian/g09/l716.exe)
Dipole
=-5.83474319D-03 1.24174958D-02-1.16131485D-03
***** Axes restored to original set *****

------------------------------------------------------------------Center
Atomic
Forces (Hartrees/Bohr)
Number
Number
X
Y
Z
------------------------------------------------------------------1
7
0.001512379
0.002122225 -0.000718544
2
7
-0.000236816 -0.000110910 -0.000534299
3
8
-0.001326996 -0.002095394
0.001334020
4
1
0.000555311
0.000298509 -0.000103516
5
1
-0.000503878 -0.000214429
0.000022338
------------------------------------------------------------------Cartesian Forces: Max
0.002122225 RMS
0.001042467
Leave Link 716 at Fri Oct 30 15:58:55 2015, MaxMem= 536870912 cpu:
.0
(Enter /apps/gaussian/g09/l103.exe)

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max
0.002764711 RMS
0.001039680
Search for a local minimum.
Step number 18 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
RMS Force = .10397D-02 SwitMx=.10000D-02 MixMth= 1
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points
8 10 12 11 14
13 15 16 17 18
DE= -1.58D-05 DEPred=-1.39D-05 R= 1.14D+00
TightC=F SS= 1.41D+00 RLast= 7.51D-02 DXNew= 6.3116D-01 2.2526D-01
Trust test= 1.14D+00 RLast= 7.51D-02 DXMaxT set to 3.75D-01
The second derivative matrix:
R1
R2
R3
R4
A1
R1
1.28156
R2
0.09973 0.93003
R3
-0.00204 -0.00343 0.00655
R4
-0.00300 -0.04696 -0.00476 0.55734
A1
-0.00490 -0.03444 -0.01989 0.02258 0.09477
A2
0.02198 0.14780 -0.00647 -0.00123 -0.01330
A3
0.00113 0.00090 0.00304 -0.00245 0.00032
A4
0.00969 0.05422 0.00281 0.00242 -0.01597
A5
0.00190 0.00861 0.00025 0.00092 -0.00316
A2
A3
A4
A5
A2
0.24577
A3
0.00656 0.02420
A4
0.04496 0.00038 0.15057
A5
0.00927 0.00023 0.00367 0.00122
ITU= 1 1 1 0 -1 0 -1 0 0 -1
Use linear search instead of GDIIS.
Eigenvalues --0.00076 0.00142 0.02445 0.09294 0.13575
Eigenvalues --0.22940 0.55324 0.94157 1.31249
RFO step: Lambda=-1.51224896D-04 EMin= 7.56741411D-04
Quartic linear search produced a step of 2.00000.
Iteration 1 RMS(Cart)= 0.09050054 RMS(Int)= 0.04885254
Iteration 2 RMS(Cart)= 0.05255259 RMS(Int)= 0.00011095
Iteration 3 RMS(Cart)= 0.00018366 RMS(Int)= 0.00000001
Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000
ITry= 1 IFail=0 DXMaxC= 1.99D-01 DCOld= 1.00D+10 DXMaxT= 3.75D-01 DXLimC= 3.00D
+00 Rises=F
Variable
Old X
-DE/DX Delta X Delta X Delta X
New X
(Linear)
(Quad) (Total)

R1
R2
R3
R4
A1
A2
A3
A4
A5

2.14340 0.00030 -0.00014 -0.00029 -0.00044 2.14297


2.24925 0.00276 0.00148 -0.00068 0.00079 2.25005
5.72369 -0.00004 -0.13489 -0.20886 -0.34375 5.37994
1.40342 0.00027 0.00155 0.00002 0.00157 1.40498
2.04371 -0.00066 -0.03447 -0.05118 -0.08565 1.95806
3.13244 0.00097 -0.00251 -0.00397 -0.00648 3.12595
1.25721 0.00007 0.01888 0.03360 0.05248 1.30969
3.13657 0.00073 -0.01626 0.02387 0.00761 3.14418
3.06383 0.00008 -0.05036 -0.12214 -0.17250 2.89133
Item
Value
Threshold Converged?
Maximum Force
0.002765
0.000450
NO
RMS
Force
0.001040
0.000300
NO
Maximum Displacement
0.199086
0.001800
NO
RMS
Displacement
0.130682
0.001200
NO
Predicted change in Energy=-4.321901D-05
Lowest energy point so far. Saving SCF results.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Leave Link 103 at Fri Oct 30 15:58:55 2015, MaxMem= 536870912 cpu:
.0
(Enter /apps/gaussian/g09/l202.exe)
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.613691
0.151200
0.026934
2
7
0
1.083332
0.935981 -0.643537
3
8
0
0.137737 -0.677415
0.737266
4
1
0
3.219179 -0.068714
0.948257
5
1
0
2.975298 -0.474094
1.521807
--------------------------------------------------------------------Distance matrix (angstroms):
1
2
3
4
5
1 N
0.000000
2 N
1.134009 0.000000
3 O
1.190675 2.324611 0.000000
4 H
2.772322 2.846939 3.148066 0.000000
5 H
2.864057 3.202586 2.951033 0.743485 0.000000
Stoichiometry
H2N2O
Framework group C1[X(H2N2O)]
Deg. of freedom
9
Full point group
C1
NOp 1
RotChk: IX=1 Diff= 3.26D-01
Largest Abelian subgroup
C1
NOp 1
Largest concise Abelian subgroup C1
NOp 1
Standard orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.053646
0.241659
0.001161
2
7
0
1.186547
0.291757
0.002983
3
8
0
-1.134885
0.170388 -0.003312
4
1
0
0.556788 -2.483481 -0.077777
5
1
0
-0.159060 -2.613528
0.075262
--------------------------------------------------------------------Rotational constants (GHZ):
33.7123161
12.4043612
9.0717864
Leave Link 202 at Fri Oct 30 15:58:55 2015, MaxMem= 536870912 cpu:
.0

(Enter /apps/gaussian/g09/l301.exe)
Standard basis: 6-31G(d) (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are
49 symmetry adapted cartesian basis functions of A symmetry.
There are
49 symmetry adapted basis functions of A symmetry.
49 basis functions,
92 primitive gaussians,
49 cartesian basis functio
ns
12 alpha electrons
12 beta electrons
nuclear repulsion energy
69.0801029694 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn=
0 IRanWt=
-1 IRanGd=
0 ICorTp=0 IEmpDi=141
NAtoms=
5 NActive=
5 NUniq=
5 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.
R6Disp: Grimme-D3(BJ) Dispersion energy=
-0.0030264468 Hartrees.
Nuclear repulsion after empirical dispersion term =
69.0770765226 Hartree
s.
Leave Link 301 at Fri Oct 30 15:58:55 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l302.exe)
NPDir=0 NMtPBC=
1 NCelOv=
1 NCel=
1 NClECP=
1 NCelD=
1
NCelK=
1 NCelE2=
1 NClLst=
1 CellRange=
0.0.
One-electron integrals computed using PRISM.
NBasis=
49 RedAO= T EigKep= 1.19D-03 NBF=
49
NBsUse=
49 1.00D-06 EigRej= -1.00D+00 NBFU=
49
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn=
0 IRanWt=
-1 IRanGd=
0 AccXCQ= 0
.00D+00.
Generated NRdTot=
0 NPtTot=
0 NUsed=
0 NTot=
32
NSgBfM=
49
49
49
49
49 MxSgAt=
5 MxSgA2=
5.
Leave Link 302 at Fri Oct 30 15:58:55 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Fri Oct 30 15:58:55 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l401.exe)
Initial guess from the checkpoint file: "/project/kinetics/fmutunga/vdw/Gau-73
36.chk"
B after Tr=
0.000000
0.000000
0.000000
Rot=
0.994501
0.000055 -0.000012 -0.104726 Ang= 12.02 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Generating alternative initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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.
Harris En= -185.841666135948
Leave Link 401 at Fri Oct 30 15:58:55 2015, MaxMem= 536870912 cpu:
0
.2
(Enter /apps/gaussian/g09/l502.exe)
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 ints in memory in canonical form, NReq=101679235.
IVT= 100059392 IEndB= 100059392 NGot= 536870912 MDV= 436060596
LenX= 436060596 LenY= 436057754
Requested convergence on RMS density matrix=1.00D-08 within**** cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on
energy=1.00D-06.
No special actions if energy rises.
FoFCou: FMM=F IPFlag=
0 FMFlag=
0 FMFlg1=
0
NFxFlg=
0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl=
600 IOpCl= 0 I1Cent=
0 NGrid=
0
NMat0=
1 NMatS0= 1225 NMatT0=
0 NMatD0=
1 NMtDS0=
0 NMtDT
0=
0
Symmetry not used in FoFCou.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E= -185.837419256861
DIIS: error= 3.76D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -185.837419256861
IErMin= 1 ErrMin= 3.76D-03
ErrMax= 3.76D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.68D-04 BMatP= 7.68D-04
IDIUse=3 WtCom= 9.62D-01 WtEn= 3.76D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff:
0.100D+01
Gap=
2.004 Goal= None
Shift=
0.000
GapD=
2.004 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=9.19D-04 MaxDP=9.57D-03
OVMax= 1.35D-02
Cycle 2 Pass 0 IDiag 1:
E= -185.838609972081
Delta-E=
-0.001190715220 Rises=F Damp=F
DIIS: error= 5.29D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -185.838609972081
IErMin= 2 ErrMin= 5.29D-04
ErrMax= 5.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-05 BMatP= 7.68D-04
IDIUse=3 WtCom= 9.95D-01 WtEn= 5.29D-03
Coeff-Com: -0.689D-01 0.107D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff:
-0.685D-01 0.107D+01
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=9.20D-05 MaxDP=7.32D-04 DE=-1.19D-03 OVMax= 1.55D-03
Cycle 3 Pass 0 IDiag 1:
E= -185.838615597156
Delta-E=
-0.000005625075 Rises=F Damp=F
DIIS: error= 4.45D-04 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -185.838615597156
IErMin= 3 ErrMin= 4.45D-04
ErrMax= 4.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.18D-06 BMatP= 1.03D-05
IDIUse=3 WtCom= 9.96D-01 WtEn= 4.45D-03
Coeff-Com: -0.383D-01 0.560D+00 0.479D+00
Coeff-En: 0.000D+00 0.160D+00 0.840D+00
Coeff:
-0.381D-01 0.558D+00 0.480D+00
Gap=
0.323 Goal= None
Shift=
0.000

RMSDP=7.96D-05 MaxDP=9.58D-04 DE=-5.63D-06 OVMax= 1.89D-03


Cycle 4 Pass 0 IDiag 1:
E= -185.838615327330
Delta-E=
0.000000269826 Rises=F Damp=F
DIIS: error= 4.52D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 3 EnMin= -185.838615597156
IErMin= 3 ErrMin= 4.45D-04
ErrMax= 4.52D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.75D-06 BMatP= 8.18D-06
IDIUse=3 WtCom= 9.95D-01 WtEn= 4.52D-03
Coeff-Com: -0.124D-01 0.174D+00 0.454D+00 0.384D+00
Coeff-En: 0.000D+00 0.000D+00 0.507D+00 0.493D+00
Coeff:
-0.124D-01 0.173D+00 0.455D+00 0.385D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=4.18D-05 MaxDP=5.14D-04 DE= 2.70D-07 OVMax= 1.01D-03
Cycle 5 Pass 0 IDiag 1:
E= -185.838622367513
Delta-E=
-0.000007040183 Rises=F Damp=F
DIIS: error= 6.82D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -185.838622367513
IErMin= 5 ErrMin= 6.82D-05
ErrMax= 6.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-07 BMatP= 8.18D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.559D-02 0.759D-01 0.261D+00 0.237D+00 0.433D+00
Coeff:
-0.559D-02 0.759D-01 0.261D+00 0.237D+00 0.433D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=5.92D-06 MaxDP=1.01D-04 DE=-7.04D-06 OVMax= 1.26D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 6 Pass 1 IDiag 1:
E= -185.838617125430
Delta-E=
0.000005242083 Rises=F Damp=F
DIIS: error= 1.61D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -185.838617125430
IErMin= 1 ErrMin= 1.61D-05
ErrMax= 1.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-08 BMatP= 1.54D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff:
0.100D+01
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=5.92D-06 MaxDP=1.01D-04 DE= 5.24D-06 OVMax= 7.55D-05
Cycle 7 Pass 1 IDiag 1:
E= -185.838617099408
Delta-E=
0.000000026021 Rises=F Damp=F
DIIS: error= 3.54D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 1 EnMin= -185.838617125430
IErMin= 1 ErrMin= 1.61D-05
ErrMax= 3.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.21D-08 BMatP= 1.54D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.660D+00 0.340D+00
Coeff:
0.660D+00 0.340D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=3.22D-06 MaxDP=4.76D-05 DE= 2.60D-08 OVMax= 6.13D-05
Cycle 8 Pass 1 IDiag 1:
E= -185.838617134714
Delta-E=
-0.000000035306 Rises=F Damp=F
DIIS: error= 9.39D-06 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -185.838617134714
IErMin= 3 ErrMin= 9.39D-06
ErrMax= 9.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.34D-09 BMatP= 1.54D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.346D+00 0.236D+00 0.418D+00
Coeff:
0.346D+00 0.236D+00 0.418D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=1.39D-06 MaxDP=1.79D-05 DE=-3.53D-08 OVMax= 3.28D-05
Cycle

9 Pass 1 IDiag 1:

E= -185.838617137132
Delta-E=
-0.000000002418 Rises=F Damp=F
DIIS: error= 5.91D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -185.838617137132
IErMin= 4 ErrMin= 5.91D-06
ErrMax= 5.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-09 BMatP= 4.34D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.436D-01 0.770D-01 0.374D+00 0.505D+00
Coeff:
0.436D-01 0.770D-01 0.374D+00 0.505D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=5.51D-07 MaxDP=7.10D-06 DE=-2.42D-09 OVMax= 1.19D-05
Cycle 10 Pass 1 IDiag 1:
E= -185.838617138280
Delta-E=
-0.000000001147 Rises=F Damp=F
DIIS: error= 3.37D-07 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -185.838617138280
IErMin= 5 ErrMin= 3.37D-07
ErrMax= 3.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-11 BMatP= 1.47D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.941D-02 0.941D-02 0.944D-01 0.169D+00 0.736D+00
Coeff:
-0.941D-02 0.941D-02 0.944D-01 0.169D+00 0.736D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=7.31D-08 MaxDP=6.98D-07 DE=-1.15D-09 OVMax= 8.43D-07
Cycle 11 Pass 1 IDiag 1:
E= -185.838617138289
Delta-E=
-0.000000000010 Rises=F Damp=F
DIIS: error= 4.67D-08 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -185.838617138289
IErMin= 6 ErrMin= 4.67D-08
ErrMax= 4.67D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-13 BMatP= 1.03D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.425D-02 0.115D-02 0.227D-01 0.401D-01 0.218D+00 0.722D+00
Coeff:
-0.425D-02 0.115D-02 0.227D-01 0.401D-01 0.218D+00 0.722D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=9.12D-09 MaxDP=8.38D-08 DE=-9.55D-12 OVMax= 1.29D-07
SCF Done: E(RB3LYP) = -185.838617138
A.U. after 11 cycles
NFock= 11 Conv=0.91D-08
-V/T= 2.0091
KE= 1.841596832881D+02 PE=-5.727702509636D+02 EE= 1.336948740146D+02
Leave Link 502 at Fri Oct 30 15:58:57 2015, MaxMem= 536870912 cpu:
1
.8
(Enter /apps/gaussian/g09/l701.exe)
Compute integral first derivatives.
... and contract with generalized density number 0.
R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient.
Leave Link 701 at Fri Oct 30 15:58:58 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Fri Oct 30 15:58:58 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l703.exe)
Compute integral first derivatives, UseDBF=F ICtDFT=
0.
Integral derivatives from FoFJK, PRISM(SPDF).
Calling FoFJK, ICntrl=
2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMat
S=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl=
2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf=
0 NMat= 1 IRICut=
1 DoRegI=T DoRafI=F ISym2E= 0.
FoFCou: FMM=F IPFlag=
0 FMFlag=
100000 FMFlg1=
800
NFxFlg=
0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl=
2127 IOpCl= 0 I1Cent=
0 NGrid=
0
NMat0=
1 NMatS0=
1 NMatT0=
0 NMatD0=
1 NMtDS0=
0 NMtDT
0=
0

Symmetry not used in FoFCou.


Leave Link 703 at Fri Oct 30 15:58:58 2015, MaxMem= 536870912 cpu:
.6
(Enter /apps/gaussian/g09/l716.exe)
Dipole
=-2.51326538D-03 1.88102573D-02 1.67679128D-03
***** Axes restored to original set *****
------------------------------------------------------------------Center
Atomic
Forces (Hartrees/Bohr)
Number
Number
X
Y
Z
------------------------------------------------------------------1
7
0.001609018
0.000936576 -0.000955086
2
7
-0.000995791
0.000488454 -0.000684071
3
8
-0.001300961 -0.001139736
0.001148965
4
1
0.000516797 -0.000133173
0.000766514
5
1
0.000170937 -0.000152121 -0.000276323
------------------------------------------------------------------Cartesian Forces: Max
0.001609018 RMS
0.000871364
Leave Link 716 at Fri Oct 30 15:58:58 2015, MaxMem= 536870912 cpu:
.0
(Enter /apps/gaussian/g09/l103.exe)

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max
0.001999428 RMS
0.000859919
Search for a local minimum.
Step number 19 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
RMS Force = .85992D-03 SwitMx=.10000D-02 MixMth= 2
Mixed Optimization -- En-DIIS/RFO-DIIS
Update second derivatives using D2CorX and points 10 12 11 14 13
15 16 17 19 18
DE= 1.24D-04 DEPred=-4.32D-05 R=-2.86D+00
Trust test=-2.86D+00 RLast= 3.98D-01 DXMaxT set to 1.88D-01
The second derivative matrix:
R1
R2
R3
R4
A1
R1
1.27890
R2
0.07939 0.80750
R3
-0.00227 -0.00598 0.00806
R4
-0.00469 -0.05834 -0.00581 0.55680
A1
-0.00044 0.00008 -0.01915 0.02551 0.08951
A2
0.01134 0.05264 -0.00433 -0.01011 0.00370
A3
0.00101 -0.01558 0.00498 -0.00387 0.00172
A4
0.00392 0.00626 0.00145 -0.00183 -0.01237
A5
0.00091 0.00398 0.00047 0.00019 -0.00157
A2
A3
A4
A5
A2
0.21353
A3
0.01347 0.03112
A4
0.02625 -0.00041 0.15521
A5
0.00499 -0.00070 0.00131 0.00111
ITU= -1 1 1 1 0 -1 0 -1 0 0
Use linear search instead of GDIIS.
Energy rises -- skip Quadratic/GDIIS search.
Quartic linear search produced a step of -0.78695.
Iteration 1 RMS(Cart)= 0.08235944 RMS(Int)= 0.02400224
Iteration 2 RMS(Cart)= 0.02493138 RMS(Int)= 0.00002949
Iteration 3 RMS(Cart)= 0.00003078 RMS(Int)= 0.00000000
Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
ITry= 1 IFail=0 DXMaxC= 1.56D-01 DCOld= 1.00D+10 DXMaxT= 1.88D-01 DXLimC= 3.00D

+00 Rises=T
Variable

Old X

-DE/DX

Delta X Delta X Delta X


New X
(Linear)
(Quad) (Total)
R1
2.14297 0.00013 0.00034 0.00000 0.00034 2.14331
R2
2.25005 0.00200 -0.00063 0.00000 -0.00063 2.24942
R3
5.37994 0.00089 0.27052 0.00000 0.27052 5.65045
R4
1.40498 -0.00018 -0.00123 0.00000 -0.00123 1.40375
A1
1.95806 0.00014 0.06740 0.00000 0.06740 2.02546
A2
3.12595 0.00111 0.00510 0.00000 0.00510 3.13105
A3
1.30969 0.00028 -0.04130 0.00000 -0.04130 1.26839
A4
3.14418 -0.00059 -0.00599 0.00000 -0.00599 3.13819
A5
2.89133 0.00036 0.13575 0.00000 0.13575 3.02708
Item
Value
Threshold Converged?
Maximum Force
0.001999
0.000450
NO
RMS
Force
0.000860
0.000300
NO
Maximum Displacement
0.155619
0.001800
NO
RMS
Displacement
0.102979
0.001200
NO
Predicted change in Energy=-3.643978D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

Leave Link 103 at Fri Oct 30 15:58:58 2015, MaxMem= 536870912 cpu:
.0
(Enter /apps/gaussian/g09/l202.exe)
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.578284
0.165100 -0.003240
2
7
0
1.010061
0.949978 -0.698887
3
8
0
0.135559 -0.657253
0.734762
4
1
0
3.247686 -0.059656
1.008249
5
1
0
3.057648 -0.531211
1.549842
--------------------------------------------------------------------Distance matrix (angstroms):
1
2
3
4
5
1 N
0.000000
2 N
1.134191 0.000000
3 O
1.190344 2.324499 0.000000
4 H
2.863448 2.990090 3.180763 0.000000
5 H
3.007351 3.382797 3.036255 0.742834 0.000000
Stoichiometry
H2N2O
Framework group C1[X(H2N2O)]
Deg. of freedom
9
Full point group
C1
NOp 1
RotChk: IX=1 Diff= 2.40D-01
Largest Abelian subgroup
C1
NOp 1
Largest concise Abelian subgroup C1
NOp 1
Standard orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.097342
0.239171 -0.001230
2
7
0
1.227314
0.141494
0.002208
3
8
0
-1.089590
0.329229 -0.000697
4
1
0
0.091129 -2.624083 -0.033913
5
1
0
-0.647004 -2.674411
0.032637
--------------------------------------------------------------------Rotational constants (GHZ):
31.0665621
12.4056003
8.8661489

Leave Link 202 at Fri Oct 30 15:58:58 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l301.exe)
Standard basis: 6-31G(d) (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are
49 symmetry adapted cartesian basis functions of A symmetry.
There are
49 symmetry adapted basis functions of A symmetry.
49 basis functions,
92 primitive gaussians,
49 cartesian basis functio
ns
12 alpha electrons
12 beta electrons
nuclear repulsion energy
68.8024512924 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn=
0 IRanWt=
-1 IRanGd=
0 ICorTp=0 IEmpDi=141
NAtoms=
5 NActive=
5 NUniq=
5 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.
R6Disp: Grimme-D3(BJ) Dispersion energy=
-0.0029164732 Hartrees.
Nuclear repulsion after empirical dispersion term =
68.7995348191 Hartree
s.
Leave Link 301 at Fri Oct 30 15:58:58 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l302.exe)
NPDir=0 NMtPBC=
1 NCelOv=
1 NCel=
1 NClECP=
1 NCelD=
1
NCelK=
1 NCelE2=
1 NClLst=
1 CellRange=
0.0.
One-electron integrals computed using PRISM.
NBasis=
49 RedAO= T EigKep= 1.19D-03 NBF=
49
NBsUse=
49 1.00D-06 EigRej= -1.00D+00 NBFU=
49
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn=
0 IRanWt=
-1 IRanGd=
0 AccXCQ= 0
.00D+00.
Generated NRdTot=
0 NPtTot=
0 NUsed=
0 NTot=
32
NSgBfM=
49
49
49
49
49 MxSgAt=
5 MxSgA2=
5.
Leave Link 302 at Fri Oct 30 15:58:58 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Fri Oct 30 15:58:59 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l401.exe)
Lowest energy guess from the checkpoint file: "/project/kinetics/fmutunga/vdw/
Gau-7336.chk"
B after Tr=
0.000000
0.000000
0.000000
Rot=
0.999606
0.000006
0.000001 -0.028074 Ang= 3.22 deg.
Guess basis will be translated and rotated to current coordinates.
B after Tr=
0.000000
0.000000
0.000000
Rot=
0.997049 -0.000049
0.000014
0.076769 Ang= -8.81 deg.
Guess basis will be translated and rotated to current coordinates.
CkInt1: FT= 2.13D-01
Max alpha theta= 1.157 degrees.
JPrj=2 DoOrth=T DoCkMO=T.
Leave Link 401 at Fri Oct 30 15:58:59 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l502.exe)
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.

Keep R1 ints in memory in canonical form, NReq=101679235.


IVT= 100059392 IEndB= 100059392 NGot= 536870912 MDV= 436060596
LenX= 436060596 LenY= 436057754
Requested convergence on RMS density matrix=1.00D-08 within**** cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on
energy=1.00D-06.
No special actions if energy rises.
FoFCou: FMM=F IPFlag=
0 FMFlag=
0 FMFlg1=
0
NFxFlg=
0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl=
600 IOpCl= 0 I1Cent=
0 NGrid=
0
NMat0=
1 NMatS0= 1225 NMatT0=
0 NMatD0=
1 NMtDS0=
0 NMtDT
0=
0
Symmetry not used in FoFCou.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E= -185.838752515832
DIIS: error= 3.07D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -185.838752515832
IErMin= 1 ErrMin= 3.07D-05
ErrMax= 3.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.01D-08 BMatP= 6.01D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff:
0.100D+01
Gap=
14.732 Goal= None
Shift=
0.000
RMSDP=1.44D-05 MaxDP=1.98D-04
OVMax= 1.24D-04
Cycle 2 Pass 0 IDiag 1:
E= -185.838752593989
Delta-E=
-0.000000078157 Rises=F Damp=F
DIIS: error= 1.89D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -185.838752593989
IErMin= 2 ErrMin= 1.89D-05
ErrMax= 1.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-08 BMatP= 6.01D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.254D+00 0.746D+00
Coeff:
0.254D+00 0.746D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=5.18D-06 MaxDP=6.82D-05 DE=-7.82D-08 OVMax= 1.12D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E= -185.838745708814
Delta-E=
0.000006885174 Rises=F Damp=F
DIIS: error= 3.71D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -185.838745708814
IErMin= 1 ErrMin= 3.71D-05
ErrMax= 3.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.03D-08 BMatP= 6.03D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff:
0.100D+01
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=5.18D-06 MaxDP=6.82D-05 DE= 6.89D-06 OVMax= 3.29D-04
Cycle 4 Pass 1 IDiag 1:
E= -185.838745282283
Delta-E=
0.000000426531 Rises=F Damp=F
DIIS: error= 1.19D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 1 EnMin= -185.838745708814
IErMin= 1 ErrMin= 3.71D-05
ErrMax= 1.19D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.86D-07 BMatP= 6.03D-08
IDIUse=3 WtCom= 4.78D-01 WtEn= 5.22D-01
Coeff-Com: 0.760D+00 0.240D+00
Coeff-En: 0.843D+00 0.157D+00
Coeff:
0.803D+00 0.197D+00
Gap=
0.323 Goal= None
Shift=
0.000

RMSDP=8.89D-06 MaxDP=1.10D-04 DE= 4.27D-07 OVMax= 2.14D-04


Cycle 5 Pass 1 IDiag 1:
E= -185.838745743392
Delta-E=
-0.000000461109 Rises=F Damp=F
DIIS: error= 1.93D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -185.838745743392
IErMin= 3 ErrMin= 1.93D-05
ErrMax= 1.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-08 BMatP= 6.03D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.481D+00 0.813D-01 0.437D+00
Coeff:
0.481D+00 0.813D-01 0.437D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=1.88D-06 MaxDP=2.62D-05 DE=-4.61D-07 OVMax= 3.51D-05
Cycle 6 Pass 1 IDiag 1:
E= -185.838745757211
Delta-E=
-0.000000013819 Rises=F Damp=F
DIIS: error= 1.41D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -185.838745757211
IErMin= 4 ErrMin= 1.41D-06
ErrMax= 1.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.24D-11 BMatP= 1.83D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.186D-01-0.261D-01 0.116D+00 0.929D+00
Coeff:
-0.186D-01-0.261D-01 0.116D+00 0.929D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=1.22D-07 MaxDP=1.91D-06 DE=-1.38D-08 OVMax= 2.24D-06
Cycle 7 Pass 1 IDiag 1:
E= -185.838745757266
Delta-E=
-0.000000000055 Rises=F Damp=F
DIIS: error= 1.05D-07 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -185.838745757266
IErMin= 5 ErrMin= 1.05D-07
ErrMax= 1.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.36D-13 BMatP= 7.24D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.756D-02-0.868D-02 0.353D-01 0.306D+00 0.675D+00
Coeff:
-0.756D-02-0.868D-02 0.353D-01 0.306D+00 0.675D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=1.61D-08 MaxDP=1.44D-07 DE=-5.45D-11 OVMax= 1.92D-07
Cycle 8 Pass 1 IDiag 1:
E= -185.838745757266
Delta-E=
0.000000000000 Rises=F Damp=F
DIIS: error= 1.22D-08 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -185.838745757266
IErMin= 6 ErrMin= 1.22D-08
ErrMax= 1.22D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-14 BMatP= 5.36D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.860D-03-0.368D-03 0.608D-03 0.135D-01 0.119D+00 0.868D+00
Coeff:
-0.860D-03-0.368D-03 0.608D-03 0.135D-01 0.119D+00 0.868D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=2.96D-09 MaxDP=3.96D-08 DE=-1.99D-13 OVMax= 6.08D-08
SCF Done: E(RB3LYP) = -185.838745757
A.U. after
8 cycles
NFock= 8 Conv=0.30D-08
-V/T= 2.0091
KE= 1.841582886622D+02 PE=-5.722169556138D+02 EE= 1.334203863752D+02
Leave Link 502 at Fri Oct 30 15:59:00 2015, MaxMem= 536870912 cpu:
1
.5
(Enter /apps/gaussian/g09/l701.exe)
Compute integral first derivatives.
... and contract with generalized density number 0.
R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient.
Leave Link 701 at Fri Oct 30 15:59:00 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Fri Oct 30 15:59:00 2015, MaxMem= 536870912 cpu:
0

.0
(Enter /apps/gaussian/g09/l703.exe)
Compute integral first derivatives, UseDBF=F ICtDFT=
0.
Integral derivatives from FoFJK, PRISM(SPDF).
Calling FoFJK, ICntrl=
2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMat
S=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl=
2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf=
0 NMat= 1 IRICut=
1 DoRegI=T DoRafI=F ISym2E= 0.
FoFCou: FMM=F IPFlag=
0 FMFlag=
100000 FMFlg1=
800
NFxFlg=
0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl=
2127 IOpCl= 0 I1Cent=
0 NGrid=
0
NMat0=
1 NMatS0=
1 NMatT0=
0 NMatD0=
1 NMtDS0=
0 NMtDT
0=
0
Symmetry not used in FoFCou.
Leave Link 703 at Fri Oct 30 15:59:01 2015, MaxMem= 536870912 cpu:
0
.6
(Enter /apps/gaussian/g09/l716.exe)
Dipole
=-5.20309514D-03 1.36047089D-02-4.64162225D-04
***** Axes restored to original set *****
------------------------------------------------------------------Center
Atomic
Forces (Hartrees/Bohr)
Number
Number
X
Y
Z
------------------------------------------------------------------1
7
0.001574076
0.001848014 -0.000730635
2
7
-0.000374063
0.000018211 -0.000556396
3
8
-0.001331641 -0.001898314
0.001292335
4
1
0.000549545
0.000203474
0.000048379
5
1
-0.000417917 -0.000171385 -0.000053683
------------------------------------------------------------------Cartesian Forces: Max
0.001898314 RMS
0.000982384
Leave Link 716 at Fri Oct 30 15:59:01 2015, MaxMem= 536870912 cpu:
0
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(Enter /apps/gaussian/g09/l103.exe)
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max
0.002608098 RMS
0.000971790
Search for a local minimum.
Step number 20 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
RMS Force = .97179D-03 SwitMx=.10000D-02 MixMth= 2
Mixed Optimization -- En-DIIS/RFO-DIIS
Swapping is turned off.
Update second derivatives using D2CorX and points 12 11 14 13 15
16 17 18 19 20
The second derivative matrix:
R1
R2
R3
R4
A1
R1
1.27953
R2
0.08338 0.82749
R3
-0.00242 -0.00537 0.00833
R4
-0.00435 -0.05780 -0.00577 0.55702
A1
-0.00003 0.00056 -0.01877 0.02573 0.08875
A2
0.01175 0.06295 -0.00527 -0.00876 0.00803
A3
0.00100 -0.00965 0.00522 -0.00321 0.00244
A4
0.00496 0.02003 0.00123 -0.00157 -0.01216
A5
0.00087 0.00461 0.00041 0.00016 -0.00128
A2
A3
A4
A5

A2
A3
A4
A5

0.20189
0.01043 0.03092
0.02204 -0.00225 0.15522
0.00400 -0.00088 0.00126 0.00115
ITU= 0 -1 1 1 1 0 -1 0 -1 0
Eigenvalues --0.00091 0.00297 0.03117 0.08763 0.15037
Eigenvalues --0.20445 0.54660 0.83093 1.29527
En-DIIS/RFO-DIIS IScMMF=
0 using points:
20 19
RFO step: Lambda=-1.11930910D-05.
NNeg= 0 NP= 2 Switch= 2.50D-03 Rises=F DC= 1.29D-04 SmlDif= 1.00D-05
RMS Error= 0.1678632155D-02 NUsed= 2 EDIIS=F
DidBck=F Rises=F RFO-DIIS coefs:
1.00593 -0.00593
Iteration 1 RMS(Cart)= 0.02620789 RMS(Int)= 0.00142284
Iteration 2 RMS(Cart)= 0.00113214 RMS(Int)= 0.00000173
Iteration 3 RMS(Cart)= 0.00000206 RMS(Int)= 0.00000000
Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
ITry= 1 IFail=0 DXMaxC= 4.30D-02 DCOld= 1.00D+10 DXMaxT= 1.88D-01 DXLimC= 3.00D
+00 Rises=F
Variable
Old X
-DE/DX Delta X Delta X Delta X
New X
(Linear)
(Quad) (Total)
R1
2.14331 0.00029 0.00000 -0.00006 -0.00006 2.14325
R2
2.24942 0.00261 0.00000 0.00251 0.00250 2.25193
R3
5.65045 0.00008 0.00161 -0.01757 -0.01596 5.63449
R4
1.40375 0.00018 -0.00001 0.00087 0.00087 1.40462
A1
2.02546 -0.00057 0.00040 -0.00926 -0.00886 2.01660
A2
3.13105 0.00101 0.00003 0.00177 0.00180 3.13286
A3
1.26839 0.00002 -0.00025 0.00751 0.00726 1.27565
A4
3.13819 0.00046 -0.00004 0.00118 0.00114 3.13933
A5
3.02708 0.00013 0.00081 0.09553 0.09633 3.12341
Item
Value
Threshold Converged?
Maximum Force
0.002608
0.000450
NO
RMS
Force
0.000972
0.000300
NO
Maximum Displacement
0.042966
0.001800
NO
RMS
Displacement
0.026153
0.001200
NO
Predicted change in Energy=-1.268373D-05
Lowest energy point so far. Saving SCF results.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
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.0
(Enter /apps/gaussian/g09/l202.exe)
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.578713
0.163488 -0.001339
2
7
0
1.018782
0.941160 -0.699827
3
8
0
0.125152 -0.653050
0.738676
4
1
0
3.246837 -0.036920
1.023346
5
1
0
3.059754 -0.547720
1.529870
--------------------------------------------------------------------Distance matrix (angstroms):
1
2
3
4
5
1 N
0.000000
2 N
1.134160 0.000000
3 O
1.191669 2.325805 0.000000
4 H
2.865140 2.981643 3.194616 0.000000
5 H
3.000997 3.369552 3.041212 0.743292 0.000000
Stoichiometry
H2N2O

Framework group C1[X(H2N2O)]


Deg. of freedom
9
Full point group
C1
NOp 1
RotChk: IX=1 Diff= 5.23D-02
Largest Abelian subgroup
C1
NOp 1
Largest concise Abelian subgroup C1
NOp 1
Standard orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.088459
0.241262 -0.000868
2
7
0
1.220834
0.177687
0.000684
3
8
0
-1.101874
0.297671
0.000185
4
1
0
0.194920 -2.621896 -0.005112
5
1
0
-0.544980 -2.692115
0.004914
--------------------------------------------------------------------Rotational constants (GHZ):
31.0753751
12.3943815
8.8604354
Leave Link 202 at Fri Oct 30 15:59:01 2015, MaxMem= 536870912 cpu:
0
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(Enter /apps/gaussian/g09/l301.exe)
Standard basis: 6-31G(d) (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are
49 symmetry adapted cartesian basis functions of A symmetry.
There are
49 symmetry adapted basis functions of A symmetry.
49 basis functions,
92 primitive gaussians,
49 cartesian basis functio
ns
12 alpha electrons
12 beta electrons
nuclear repulsion energy
68.7694007998 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn=
0 IRanWt=
-1 IRanGd=
0 ICorTp=0 IEmpDi=141
NAtoms=
5 NActive=
5 NUniq=
5 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.
R6Disp: Grimme-D3(BJ) Dispersion energy=
-0.0029183735 Hartrees.
Nuclear repulsion after empirical dispersion term =
68.7664824264 Hartree
s.
Leave Link 301 at Fri Oct 30 15:59:01 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l302.exe)
NPDir=0 NMtPBC=
1 NCelOv=
1 NCel=
1 NClECP=
1 NCelD=
1
NCelK=
1 NCelE2=
1 NClLst=
1 CellRange=
0.0.
One-electron integrals computed using PRISM.
NBasis=
49 RedAO= T EigKep= 1.19D-03 NBF=
49
NBsUse=
49 1.00D-06 EigRej= -1.00D+00 NBFU=
49
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn=
0 IRanWt=
-1 IRanGd=
0 AccXCQ= 0
.00D+00.
Generated NRdTot=
0 NPtTot=
0 NUsed=
0 NTot=
32
NSgBfM=
49
49
49
49
49 MxSgAt=
5 MxSgA2=
5.
Leave Link 302 at Fri Oct 30 15:59:01 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Fri Oct 30 15:59:01 2015, MaxMem= 536870912 cpu:
0
.0

(Enter /apps/gaussian/g09/l401.exe)
Initial guess from the checkpoint file: "/project/kinetics/fmutunga/vdw/Gau-73
36.chk"
B after Tr=
0.000000
0.000000
0.000000
Rot=
0.999861
0.000003
0.000004 -0.016646 Ang= 1.91 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Generating alternative initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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.
Harris En= -185.842103557044
Leave Link 401 at Fri Oct 30 15:59:02 2015, MaxMem= 536870912 cpu:
0
.2
(Enter /apps/gaussian/g09/l502.exe)
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 ints in memory in canonical form, NReq=101679235.
IVT= 100059392 IEndB= 100059392 NGot= 536870912 MDV= 436060596
LenX= 436060596 LenY= 436057754
Requested convergence on RMS density matrix=1.00D-08 within**** cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on
energy=1.00D-06.
No special actions if energy rises.
FoFCou: FMM=F IPFlag=
0 FMFlag=
0 FMFlg1=
0
NFxFlg=
0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl=
600 IOpCl= 0 I1Cent=
0 NGrid=
0
NMat0=
1 NMatS0= 1225 NMatT0=
0 NMatD0=
1 NMtDS0=
0 NMtDT
0=
0
Symmetry not used in FoFCou.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E= -185.838737530765
DIIS: error= 6.10D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -185.838737530765
IErMin= 1 ErrMin= 6.10D-04
ErrMax= 6.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-05 BMatP= 2.03D-05
IDIUse=3 WtCom= 9.94D-01 WtEn= 6.10D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff:
0.100D+01
Gap=
2.006 Goal= None
Shift=
0.000
RMSDP=1.40D-04 MaxDP=1.41D-03
OVMax= 1.94D-03
Cycle 2 Pass 0 IDiag 1:
E= -185.838768369671
Delta-E=
-0.000030838905 Rises=F Damp=F
DIIS: error= 9.75D-05 at cycle 2 NSaved= 2.

NSaved= 2 IEnMin= 2 EnMin= -185.838768369671


IErMin= 2 ErrMin= 9.75D-05
ErrMax= 9.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.49D-07 BMatP= 2.03D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.220D-01 0.102D+01
Coeff:
-0.220D-01 0.102D+01
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=3.57D-05 MaxDP=4.79D-04 DE=-3.08D-05 OVMax= 8.09D-04
Cycle 3 Pass 0 IDiag 1:
E= -185.838766038724
Delta-E=
0.000002330947 Rises=F Damp=F
DIIS: error= 2.87D-04 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin= -185.838768369671
IErMin= 2 ErrMin= 9.75D-05
ErrMax= 2.87D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.65D-06 BMatP= 6.49D-07
IDIUse=3 WtCom= 3.71D-01 WtEn= 6.29D-01
Coeff-Com: -0.471D-01 0.761D+00 0.286D+00
Coeff-En: 0.000D+00 0.809D+00 0.191D+00
Coeff:
-0.175D-01 0.791D+00 0.226D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=2.52D-05 MaxDP=3.03D-04 DE= 2.33D-06 OVMax= 6.16D-04
Cycle 4 Pass 0 IDiag 1:
E= -185.838768958583
Delta-E=
-0.000002919859 Rises=F Damp=F
DIIS: error= 1.92D-05 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -185.838768958583
IErMin= 4 ErrMin= 1.92D-05
ErrMax= 1.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-08 BMatP= 6.49D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.165D-01 0.198D+00 0.499D-01 0.769D+00
Coeff:
-0.165D-01 0.198D+00 0.499D-01 0.769D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=3.36D-06 MaxDP=3.31D-05 DE=-2.92D-06 OVMax= 4.52D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 5 Pass 1 IDiag 1:
E= -185.838762288470
Delta-E=
0.000006670112 Rises=F Damp=F
DIIS: error= 9.00D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -185.838762288470
IErMin= 1 ErrMin= 9.00D-06
ErrMax= 9.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.12D-09 BMatP= 5.12D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff:
0.100D+01
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=3.36D-06 MaxDP=3.31D-05 DE= 6.67D-06 OVMax= 4.35D-05
Cycle 6 Pass 1 IDiag 1:
E= -185.838762280888
Delta-E=
0.000000007582 Rises=F Damp=F
DIIS: error= 1.96D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 1 EnMin= -185.838762288470
IErMin= 1 ErrMin= 9.00D-06
ErrMax= 1.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-08 BMatP= 5.12D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.646D+00 0.354D+00
Coeff:
0.646D+00 0.354D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=1.66D-06 MaxDP=2.59D-05 DE= 7.58D-09 OVMax= 3.22D-05
Cycle 7 Pass 1 IDiag 1:
E= -185.838762291525
Delta-E=
-0.000000010637 Rises=F Damp=F
DIIS: error= 3.95D-06 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -185.838762291525
IErMin= 3 ErrMin= 3.95D-06
ErrMax= 3.95D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.64D-10 BMatP= 5.12D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00

Coeff-Com: 0.318D+00 0.223D+00 0.459D+00


Coeff:
0.318D+00 0.223D+00 0.459D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=6.94D-07 MaxDP=8.74D-06 DE=-1.06D-08 OVMax= 1.69D-05
Cycle 8 Pass 1 IDiag 1:
E= -185.838762291796
Delta-E=
-0.000000000270 Rises=F Damp=F
DIIS: error= 3.69D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -185.838762291796
IErMin= 4 ErrMin= 3.69D-06
ErrMax= 3.69D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.49D-10 BMatP= 8.64D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.388D-01 0.707D-01 0.440D+00 0.451D+00
Coeff:
0.388D-01 0.707D-01 0.440D+00 0.451D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=3.50D-07 MaxDP=4.30D-06 DE=-2.70D-10 OVMax= 7.93D-06
Cycle 9 Pass 1 IDiag 1:
E= -185.838762292231
Delta-E=
-0.000000000435 Rises=F Damp=F
DIIS: error= 3.06D-07 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -185.838762292231
IErMin= 5 ErrMin= 3.06D-07
ErrMax= 3.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.56D-12 BMatP= 5.49D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.874D-02 0.119D-01 0.152D+00 0.195D+00 0.650D+00
Coeff:
-0.874D-02 0.119D-01 0.152D+00 0.195D+00 0.650D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=4.36D-08 MaxDP=4.29D-07 DE=-4.35D-10 OVMax= 6.26D-07
Cycle 10 Pass 1 IDiag 1:
E= -185.838762292236
Delta-E=
-0.000000000005 Rises=F Damp=F
DIIS: error= 2.91D-08 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -185.838762292236
IErMin= 6 ErrMin= 2.91D-08
ErrMax= 2.91D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-14 BMatP= 5.56D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.663D-03-0.231D-03 0.359D-02-0.731D-03 0.259D-01 0.972D+00
Coeff:
-0.663D-03-0.231D-03 0.359D-02-0.731D-03 0.259D-01 0.972D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=3.46D-09 MaxDP=4.23D-08 DE=-5.03D-12 OVMax= 9.74D-08
SCF Done: E(RB3LYP) = -185.838762292
A.U. after 10 cycles
NFock= 10 Conv=0.35D-08
-V/T= 2.0092
KE= 1.841531961544D+02 PE=-5.721489179710D+02 EE= 1.333904770980D+02
Leave Link 502 at Fri Oct 30 15:59:04 2015, MaxMem= 536870912 cpu:
1
.8
(Enter /apps/gaussian/g09/l701.exe)
Compute integral first derivatives.
... and contract with generalized density number 0.
R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient.
Leave Link 701 at Fri Oct 30 15:59:04 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Fri Oct 30 15:59:04 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l703.exe)
Compute integral first derivatives, UseDBF=F ICtDFT=
0.
Integral derivatives from FoFJK, PRISM(SPDF).
Calling FoFJK, ICntrl=
2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMat
S=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl=
2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf=
0 NMat= 1 IRICut=
1 DoRegI=T DoRafI=F ISym2E= 0.

FoFCou: FMM=F IPFlag=


0 FMFlag=
100000 FMFlg1=
800
NFxFlg=
0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl=
2127 IOpCl= 0 I1Cent=
0 NGrid=
0
NMat0=
1 NMatS0=
1 NMatT0=
0 NMatD0=
1 NMtDS0=
0 NMtDT
0=
0
Symmetry not used in FoFCou.
Leave Link 703 at Fri Oct 30 15:59:04 2015, MaxMem= 536870912 cpu:
0
.6
(Enter /apps/gaussian/g09/l716.exe)
Dipole
=-2.07953543D-03 1.30423615D-02-6.41535779D-04
***** Axes restored to original set *****
------------------------------------------------------------------Center
Atomic
Forces (Hartrees/Bohr)
Number
Number
X
Y
Z
------------------------------------------------------------------1
7
0.000656642
0.000445707
0.000209510
2
7
-0.000357425 -0.000008204 -0.000356548
3
8
-0.000418353 -0.000450289
0.000125708
4
1
0.000449442 -0.000074566
0.000239033
5
1
-0.000330307
0.000087352 -0.000217703
------------------------------------------------------------------Cartesian Forces: Max
0.000656642 RMS
0.000341670
Leave Link 716 at Fri Oct 30 15:59:04 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l103.exe)
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max
0.000607592 RMS
0.000355356
Search for a local minimum.
Step number 21 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
RMS Force = .35536D-03 SwitMx=.10000D-02 MixMth= 2
Mixed Optimization -- En-DIIS/RFO-DIIS
Swapping is turned off.
Update second derivatives using D2CorX and points 11 14 13 15 16
17 18 19 20 21
DE= -1.65D-05 DEPred=-1.27D-05 R= 1.30D+00
TightC=F SS= 1.41D+00 RLast= 9.84D-02 DXNew= 3.1558D-01 2.9513D-01
Trust test= 1.30D+00 RLast= 9.84D-02 DXMaxT set to 2.95D-01
The second derivative matrix:
R1
R2
R3
R4
A1
R1
1.27903
R2
0.07447 0.78104
R3
-0.00336 -0.01542 0.00786
R4
-0.00367 -0.04094 -0.00667 0.56190
A1
0.00579 0.05709 -0.01667 0.03001 0.07565
A2
0.00795 0.01466 -0.00877 -0.01062 0.02725
A3
0.00243 0.01022 0.00465 -0.00010 0.00193
A4
0.00326 -0.01284 0.00069 -0.00680 -0.00944
A5
0.00027 0.00334 -0.00011 0.00107 0.00163
A2
A3
A4
A5
A2
0.17899
A3
0.01002 0.02932
A4
0.01532 -0.00555 0.15830
A5
0.00069 0.00017 -0.00088 0.00116
ITU= 1 0 -1 1 1 1 0 -1 0 -1

Eigenvalues --0.00109 0.00294 0.02910 0.06430 0.15425


Eigenvalues --0.19096 0.55812 0.78214 1.29034
En-DIIS/RFO-DIIS IScMMF=
0 using points:
21 20 19
RFO step: Lambda=-3.17630579D-06.
NNeg= 0 NP= 3 Switch= 2.50D-03 Rises=F DC= 1.29D-04 SmlDif= 1.00D-05
RMS Error= 0.1132911680D-02 NUsed= 3 EDIIS=F
DidBck=F Rises=F RFO-DIIS coefs:
1.36187 -0.35688 -0.00499
Iteration 1 RMS(Cart)= 0.00984786 RMS(Int)= 0.00010837
Iteration 2 RMS(Cart)= 0.00008679 RMS(Int)= 0.00000001
Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000
ITry= 1 IFail=0 DXMaxC= 1.23D-02 DCOld= 1.00D+10 DXMaxT= 2.95D-01 DXLimC= 3.00D
+00 Rises=F
Variable
Old X
-DE/DX Delta X Delta X Delta X
New X
(Linear)
(Quad) (Total)
R1
2.14325 0.00011 -0.00002 0.00006 0.00004 2.14329
R2
2.25193 0.00054 0.00090 0.00054 0.00144 2.25337
R3
5.63449 0.00010 -0.00443 0.01264 0.00821 5.64270
R4
1.40462 -0.00012 0.00031 0.00021 0.00052 1.40513
A1
2.01660 -0.00054 -0.00287 -0.00585 -0.00872 2.00788
A2
3.13286 0.00061 0.00068 0.00463 0.00530 3.13816
A3
1.27565 -0.00015 0.00242 -0.01055 -0.00813 1.26752
A4
3.13933 0.00034 0.00038 0.00068 0.00107 3.14040
A5
3.12341 0.00002 0.03554 -0.01152 0.02402 3.14743
Item
Value
Threshold Converged?
Maximum Force
0.000608
0.000450
NO
RMS
Force
0.000355
0.000300
NO
Maximum Displacement
0.012258
0.001800
NO
RMS
Displacement
0.009877
0.001200
NO
Predicted change in Energy=-5.775897D-06
Lowest energy point so far. Saving SCF results.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Leave Link 103 at Fri Oct 30 15:59:04 2015, MaxMem= 536870912 cpu:
.0
(Enter /apps/gaussian/g09/l202.exe)
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.583232
0.164080 -0.000135
2
7
0
1.016007
0.941037 -0.703991
3
8
0
0.131638 -0.652291
0.742493
4
1
0
3.244692 -0.032916
1.028207
5
1
0
3.053667 -0.552952
1.524152
--------------------------------------------------------------------Distance matrix (angstroms):
1
2
3
4
5
1 N
0.000000
2 N
1.134183 0.000000
3 O
1.192432 2.326611 0.000000
4 H
2.860012 2.985989 3.186904 0.000000
5 H
2.990090 3.368781 3.026403 0.743565 0.000000
Stoichiometry
H2N2O
Framework group C1[X(H2N2O)]
Deg. of freedom
9
Full point group
C1
NOp 1
RotChk: IX=3 Diff= 2.91D-02
Largest Abelian subgroup
C1
NOp 1
Largest concise Abelian subgroup C1
NOp 1

Standard orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.093719
0.237085 -0.000474
2
7
0
1.225211
0.159000
0.000150
3
8
0
-1.096158
0.315094
0.000276
4
1
0
0.139373 -2.622561
0.001997
5
1
0
-0.602616 -2.670793 -0.001933
--------------------------------------------------------------------Rotational constants (GHZ):
31.2286470
12.3835437
8.8672795
Leave Link 202 at Fri Oct 30 15:59:04 2015, MaxMem= 536870912 cpu:
0
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(Enter /apps/gaussian/g09/l301.exe)
Standard basis: 6-31G(d) (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are
49 symmetry adapted cartesian basis functions of A symmetry.
There are
49 symmetry adapted basis functions of A symmetry.
49 basis functions,
92 primitive gaussians,
49 cartesian basis functio
ns
12 alpha electrons
12 beta electrons
nuclear repulsion energy
68.7636413295 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn=
0 IRanWt=
-1 IRanGd=
0 ICorTp=0 IEmpDi=141
NAtoms=
5 NActive=
5 NUniq=
5 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.
R6Disp: Grimme-D3(BJ) Dispersion energy=
-0.0029234521 Hartrees.
Nuclear repulsion after empirical dispersion term =
68.7607178774 Hartree
s.
Leave Link 301 at Fri Oct 30 15:59:04 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l302.exe)
NPDir=0 NMtPBC=
1 NCelOv=
1 NCel=
1 NClECP=
1 NCelD=
1
NCelK=
1 NCelE2=
1 NClLst=
1 CellRange=
0.0.
One-electron integrals computed using PRISM.
NBasis=
49 RedAO= T EigKep= 1.19D-03 NBF=
49
NBsUse=
49 1.00D-06 EigRej= -1.00D+00 NBFU=
49
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn=
0 IRanWt=
-1 IRanGd=
0 AccXCQ= 0
.00D+00.
Generated NRdTot=
0 NPtTot=
0 NUsed=
0 NTot=
32
NSgBfM=
49
49
49
49
49 MxSgAt=
5 MxSgA2=
5.
Leave Link 302 at Fri Oct 30 15:59:05 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Fri Oct 30 15:59:05 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l401.exe)
Initial guess from the checkpoint file: "/project/kinetics/fmutunga/vdw/Gau-73
36.chk"
B after Tr=
0.000000
0.000000
0.000000
Rot=
0.999958
0.000002
0.000000
0.009125 Ang= 1.05 deg.
Guess basis will be translated and rotated to current coordinates.

JPrj=2 DoOrth=T DoCkMO=T.


Leave Link 401 at Fri Oct 30 15:59:05 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l502.exe)
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 ints in memory in canonical form, NReq=101679235.
IVT= 100059392 IEndB= 100059392 NGot= 536870912 MDV= 436060596
LenX= 436060596 LenY= 436057754
Requested convergence on RMS density matrix=1.00D-08 within**** cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on
energy=1.00D-06.
No special actions if energy rises.
FoFCou: FMM=F IPFlag=
0 FMFlag=
0 FMFlg1=
0
NFxFlg=
0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl=
600 IOpCl= 0 I1Cent=
0 NGrid=
0
NMat0=
1 NMatS0= 1225 NMatT0=
0 NMatD0=
1 NMtDS0=
0 NMtDT
0=
0
Symmetry not used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -185.838745554942
DIIS: error= 5.82D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -185.838745554942
IErMin= 1 ErrMin= 5.82D-04
ErrMax= 5.82D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-05 BMatP= 1.55D-05
IDIUse=3 WtCom= 9.94D-01 WtEn= 5.82D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff:
0.100D+01
Gap=
2.009 Goal= None
Shift=
0.000
RMSDP=1.70D-04 MaxDP=2.19D-03
OVMax= 1.84D-03
Cycle 2 Pass 1 IDiag 1:
E= -185.838769201445
Delta-E=
-0.000023646503 Rises=F Damp=F
DIIS: error= 6.30D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -185.838769201445
IErMin= 2 ErrMin= 6.30D-05
ErrMax= 6.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.03D-07 BMatP= 1.55D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.567D-01 0.106D+01
Coeff:
-0.567D-01 0.106D+01
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=2.28D-05 MaxDP=2.63D-04 DE=-2.36D-05 OVMax= 4.64D-04
Cycle 3 Pass 1 IDiag 1:
E= -185.838768555856
Delta-E=
0.000000645588 Rises=F Damp=F
DIIS: error= 1.60D-04 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin= -185.838769201445
IErMin= 2 ErrMin= 6.30D-05
ErrMax= 1.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-06 BMatP= 3.03D-07
IDIUse=3 WtCom= 4.41D-01 WtEn= 5.59D-01
Coeff-Com: -0.539D-01 0.755D+00 0.299D+00
Coeff-En: 0.000D+00 0.765D+00 0.235D+00
Coeff:
-0.238D-01 0.761D+00 0.263D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=1.70D-05 MaxDP=2.07D-04 DE= 6.46D-07 OVMax= 4.17D-04
Cycle 4 Pass 1 IDiag 1:
E= -185.838769488313
Delta-E=
-0.000000932456 Rises=F Damp=F
DIIS: error= 2.90D-05 at cycle 4 NSaved= 4.

NSaved= 4 IEnMin= 4 EnMin= -185.838769488313


IErMin= 4 ErrMin= 2.90D-05
ErrMax= 2.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.97D-08 BMatP= 3.03D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.163D-01 0.196D+00 0.168D+00 0.652D+00
Coeff:
-0.163D-01 0.196D+00 0.168D+00 0.652D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=3.50D-06 MaxDP=4.62D-05 DE=-9.32D-07 OVMax= 7.18D-05
Cycle 5 Pass 1 IDiag 1:
E= -185.838769524547
Delta-E=
-0.000000036234 Rises=F Damp=F
DIIS: error= 2.80D-06 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -185.838769524547
IErMin= 5 ErrMin= 2.80D-06
ErrMax= 2.80D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.45D-10 BMatP= 3.97D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.123D-02 0.893D-02 0.265D-01 0.173D+00 0.792D+00
Coeff:
-0.123D-02 0.893D-02 0.265D-01 0.173D+00 0.792D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=4.85D-07 MaxDP=4.85D-06 DE=-3.62D-08 OVMax= 5.22D-06
Cycle 6 Pass 1 IDiag 1:
E= -185.838769524969
Delta-E=
-0.000000000423 Rises=F Damp=F
DIIS: error= 1.17D-06 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -185.838769524969
IErMin= 6 ErrMin= 1.17D-06
ErrMax= 1.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.41D-11 BMatP= 5.45D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.275D-03-0.739D-02 0.299D-02 0.527D-01 0.376D+00 0.576D+00
Coeff:
0.275D-03-0.739D-02 0.299D-02 0.527D-01 0.376D+00 0.576D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=1.70D-07 MaxDP=2.04D-06 DE=-4.23D-10 OVMax= 3.05D-06
Cycle 7 Pass 1 IDiag 1:
E= -185.838769525010
Delta-E=
-0.000000000040 Rises=F Damp=F
DIIS: error= 8.56D-07 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -185.838769525010
IErMin= 7 ErrMin= 8.56D-07
ErrMax= 8.56D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-11 BMatP= 8.41D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.376D-03-0.654D-02-0.302D-02 0.519D-02 0.993D-01 0.382D+00
Coeff-Com: 0.522D+00
Coeff:
0.376D-03-0.654D-02-0.302D-02 0.519D-02 0.993D-01 0.382D+00
Coeff:
0.522D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=6.89D-08 MaxDP=1.12D-06 DE=-4.03D-11 OVMax= 1.37D-06
Cycle 8 Pass 1 IDiag 1:
E= -185.838769525029
Delta-E=
-0.000000000020 Rises=F Damp=F
DIIS: error= 7.71D-08 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -185.838769525029
IErMin= 8 ErrMin= 7.71D-08
ErrMax= 7.71D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.70D-13 BMatP= 2.60D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.588D-04-0.870D-03-0.881D-03-0.765D-03 0.240D-02 0.530D-01
Coeff-Com: 0.120D+00 0.827D+00
Coeff:
0.588D-04-0.870D-03-0.881D-03-0.765D-03 0.240D-02 0.530D-01
Coeff:
0.120D+00 0.827D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=1.16D-08 MaxDP=9.61D-08 DE=-1.97D-11 OVMax= 1.79D-07
Cycle 9 Pass 1 IDiag 1:
E= -185.838769525030
Delta-E=
-0.000000000001 Rises=F Damp=F
DIIS: error= 1.21D-08 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -185.838769525030
IErMin= 9 ErrMin= 1.21D-08

ErrMax= 1.21D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.40D-15 BMatP= 2.70D-13


IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.130D-05 0.726D-04-0.856D-04-0.587D-03-0.437D-02-0.324D-02
Coeff-Com: 0.703D-02 0.199D+00 0.802D+00
Coeff:
-0.130D-05 0.726D-04-0.856D-04-0.587D-03-0.437D-02-0.324D-02
Coeff:
0.703D-02 0.199D+00 0.802D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=1.84D-09 MaxDP=1.90D-08 DE=-7.39D-13 OVMax= 3.12D-08
SCF Done: E(RB3LYP) = -185.838769525
A.U. after
9 cycles
NFock= 9 Conv=0.18D-08
-V/T= 2.0092
KE= 1.841501692183D+02 PE=-5.721362914124D+02 EE= 1.333866347917D+02
Leave Link 502 at Fri Oct 30 15:59:07 2015, MaxMem= 536870912 cpu:
2
.0
(Enter /apps/gaussian/g09/l701.exe)
Compute integral first derivatives.
... and contract with generalized density number 0.
R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient.
Leave Link 701 at Fri Oct 30 15:59:07 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Fri Oct 30 15:59:07 2015, MaxMem= 536870912 cpu:
0
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(Enter /apps/gaussian/g09/l703.exe)
Compute integral first derivatives, UseDBF=F ICtDFT=
0.
Integral derivatives from FoFJK, PRISM(SPDF).
Calling FoFJK, ICntrl=
2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMat
S=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl=
2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf=
0 NMat= 1 IRICut=
1 DoRegI=T DoRafI=F ISym2E= 0.
FoFCou: FMM=F IPFlag=
0 FMFlag=
100000 FMFlg1=
800
NFxFlg=
0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl=
2127 IOpCl= 0 I1Cent=
0 NGrid=
0
NMat0=
1 NMatS0=
1 NMatT0=
0 NMatD0=
1 NMtDS0=
0 NMtDT
0=
0
Symmetry not used in FoFCou.
Leave Link 703 at Fri Oct 30 15:59:08 2015, MaxMem= 536870912 cpu:
0
.6
(Enter /apps/gaussian/g09/l716.exe)
Dipole
=-2.93292498D-04 1.13869128D-02-4.24689945D-04
***** Axes restored to original set *****
------------------------------------------------------------------Center
Atomic
Forces (Hartrees/Bohr)
Number
Number
X
Y
Z
------------------------------------------------------------------1
7
-0.000406379 -0.000255437
0.000407945
2
7
-0.000083336 -0.000127223 -0.000017397
3
8
0.000343371
0.000367013 -0.000419313
4
1
0.000420882 -0.000228062
0.000364112
5
1
-0.000274538
0.000243709 -0.000335347
------------------------------------------------------------------Cartesian Forces: Max
0.000420882 RMS
0.000311729
Leave Link 716 at Fri Oct 30 15:59:08 2015, MaxMem= 536870912 cpu:
0
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(Enter /apps/gaussian/g09/l103.exe)
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.

Using GEDIIS/GDIIS optimizer.


FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max
0.000643150 RMS
0.000315815
Search for a local minimum.
Step number 22 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
RMS Force = .31581D-03 SwitMx=.10000D-02 MixMth= 2
Mixed Optimization -- En-DIIS/RFO-DIIS
Swapping is turned off.
Update second derivatives using D2CorX and points 14 13 15 16 17
18 19 20 21 22
DE= -7.23D-06 DEPred=-5.78D-06 R= 1.25D+00
TightC=F SS= 1.41D+00 RLast= 2.86D-02 DXNew= 4.9635D-01 8.5813D-02
Trust test= 1.25D+00 RLast= 2.86D-02 DXMaxT set to 2.95D-01
The second derivative matrix:
R1
R2
R3
R4
A1
R1
1.28257
R2
0.10207 0.98773
R3
-0.00499 -0.02809 0.00767
R4
0.00275 0.00582 -0.00824 0.57096
A1
0.01122 0.09043 -0.01362 0.02841 0.05312
A2
0.01931 0.10875 -0.01746 0.01950 0.05474
A3
0.00113 -0.01048 0.00592 -0.00614 -0.00576
A4
0.00279 -0.00808 -0.00052 -0.00435 -0.00024
A5
0.00061 0.00509 -0.00078 0.00263 0.00342
A2
A3
A4
A5
A2
0.22947
A3
0.00579 0.02572
A4
0.00373 -0.00245 0.15324
A5
0.00383 -0.00040 -0.00148 0.00136
ITU= 1 1 0 -1 1 1 1 0 -1 0
Eigenvalues --0.00111 0.00296 0.02215 0.03870 0.15284
Eigenvalues --0.22357 0.57352 0.97848 1.31850
En-DIIS/RFO-DIIS IScMMF=
0 using points:
22 21 20 19
RFO step: Lambda=-1.86660309D-06.
NNeg= 0 NP= 4 Switch= 2.50D-03 Rises=F DC= 1.29D-04 SmlDif= 1.00D-05
RMS Error= 0.9170797861D-03 NUsed= 4 EDIIS=F
DidBck=F Rises=F RFO-DIIS coefs:
1.47012 -0.44201 -0.04414
0.01603
Iteration 1 RMS(Cart)= 0.01058521 RMS(Int)= 0.00013171
Iteration 2 RMS(Cart)= 0.00009890 RMS(Int)= 0.00000001
Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000
ITry= 1 IFail=0 DXMaxC= 1.62D-02 DCOld= 1.00D+10 DXMaxT= 2.95D-01 DXLimC= 3.00D
+00 Rises=F
Variable
Old X
-DE/DX Delta X Delta X Delta X
New X
(Linear)
(Quad) (Total)
R1
2.14329 -0.00006 0.00001 0.00001 0.00002 2.14332
R2
2.25337 -0.00064 0.00076 -0.00044 0.00031 2.25368
R3
5.64270 0.00012 -0.00092 0.00530 0.00437 5.64707
R4
1.40513 -0.00032 0.00029 -0.00033 -0.00005 1.40509
A1
2.00788 -0.00053 -0.00543 -0.00831 -0.01374 1.99414
A2
3.13816 -0.00021 0.00246 -0.00012 0.00234 3.14050
A3
1.26752 -0.00004 -0.00296 -0.00269 -0.00564 1.26188
A4
3.14040 0.00019 0.00063 0.00069 0.00132 3.14171
A5
3.14743 -0.00001 0.01182 0.01187 0.02369 3.17112
Item
Value
Threshold Converged?
Maximum Force
0.000643
0.000450
NO
RMS
Force
0.000316
0.000300
NO
Maximum Displacement
0.016196
0.001800
NO
RMS
Displacement
0.010613
0.001200
NO
Predicted change in Energy=-3.783703D-06

Lowest energy point so far. Saving SCF results.


GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Leave Link 103 at Fri Oct 30 15:59:08 2015, MaxMem= 536870912 cpu:
0
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(Enter /apps/gaussian/g09/l202.exe)
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.587273
0.164379
0.001370
2
7
0
1.015010
0.940173 -0.706854
3
8
0
0.138714 -0.651628
0.746501
4
1
0
3.243143 -0.028666
1.032896
5
1
0
3.045097 -0.557299
1.516813
--------------------------------------------------------------------Distance matrix (angstroms):
1
2
3
4
5
1 N
0.000000
2 N
1.134194 0.000000
3 O
1.192599 2.326792 0.000000
4 H
2.855689 2.988302 3.179242 0.000000
5 H
2.976287 3.362792 3.008212 0.743540 0.000000
Stoichiometry
H2N2O
Framework group C1[X(H2N2O)]
Deg. of freedom
9
Full point group
C1
NOp 1
RotChk: IX=3 Diff= 2.24D-02
Largest Abelian subgroup
C1
NOp 1
Largest concise Abelian subgroup C1
NOp 1
Standard orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.097544
0.234221
0.000012
2
7
0
1.228183
0.144486 -0.000426
3
8
0
-1.091418
0.327280
0.000329
4
1
0
0.097060 -2.621454
0.009011
5
1
0
-0.645804 -2.647730 -0.008751
--------------------------------------------------------------------Rotational constants (GHZ):
31.4302070
12.3794221
8.8813812
Leave Link 202 at Fri Oct 30 15:59:08 2015, MaxMem= 536870912 cpu:
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(Enter /apps/gaussian/g09/l301.exe)
Standard basis: 6-31G(d) (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are
49 symmetry adapted cartesian basis functions of A symmetry.
There are
49 symmetry adapted basis functions of A symmetry.
49 basis functions,
92 primitive gaussians,
49 cartesian basis functio
ns
12 alpha electrons
12 beta electrons
nuclear repulsion energy
68.7793306685 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn=
0 IRanWt=
-1 IRanGd=
0 ICorTp=0 IEmpDi=141
NAtoms=
5 NActive=
5 NUniq=
5 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.
R6Disp: Grimme-D3(BJ) Dispersion energy=
-0.0029305347 Hartrees.
Nuclear repulsion after empirical dispersion term =
68.7764001339 Hartree
s.
Leave Link 301 at Fri Oct 30 15:59:08 2015, MaxMem= 536870912 cpu:
0
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(Enter /apps/gaussian/g09/l302.exe)
NPDir=0 NMtPBC=
1 NCelOv=
1 NCel=
1 NClECP=
1 NCelD=
1
NCelK=
1 NCelE2=
1 NClLst=
1 CellRange=
0.0.
One-electron integrals computed using PRISM.
NBasis=
49 RedAO= T EigKep= 1.19D-03 NBF=
49
NBsUse=
49 1.00D-06 EigRej= -1.00D+00 NBFU=
49
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn=
0 IRanWt=
-1 IRanGd=
0 AccXCQ= 0
.00D+00.
Generated NRdTot=
0 NPtTot=
0 NUsed=
0 NTot=
32
NSgBfM=
49
49
49
49
49 MxSgAt=
5 MxSgA2=
5.
Leave Link 302 at Fri Oct 30 15:59:08 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Fri Oct 30 15:59:08 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l401.exe)
Initial guess from the checkpoint file: "/project/kinetics/fmutunga/vdw/Gau-73
36.chk"
B after Tr=
0.000000
0.000000
0.000000
Rot=
0.999976 -0.000005
0.000000
0.006894 Ang= -0.79 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Leave Link 401 at Fri Oct 30 15:59:08 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l502.exe)
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 ints in memory in canonical form, NReq=101679235.
IVT= 100059392 IEndB= 100059392 NGot= 536870912 MDV= 436060596
LenX= 436060596 LenY= 436057754
Requested convergence on RMS density matrix=1.00D-08 within**** cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on
energy=1.00D-06.
No special actions if energy rises.
FoFCou: FMM=F IPFlag=
0 FMFlag=
0 FMFlg1=
0
NFxFlg=
0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl=
600 IOpCl= 0 I1Cent=
0 NGrid=
0
NMat0=
1 NMatS0= 1225 NMatT0=
0 NMatD0=
1 NMtDS0=
0 NMtDT
0=
0
Symmetry not used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -185.838763859706
DIIS: error= 3.39D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -185.838763859706
IErMin= 1 ErrMin= 3.39D-04
ErrMax= 3.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.47D-06 BMatP= 7.47D-06
IDIUse=3 WtCom= 9.97D-01 WtEn= 3.39D-03
Coeff-Com: 0.100D+01

Coeff-En: 0.100D+01
Coeff:
0.100D+01
Gap=
2.010 Goal= None
Shift=
RMSDP=1.05D-04 MaxDP=1.23D-03

0.000
OVMax= 1.37D-03

Cycle 2 Pass 1 IDiag 1:


E= -185.838775402126
Delta-E=
-0.000011542420 Rises=F Damp=F
DIIS: error= 4.93D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -185.838775402126
IErMin= 2 ErrMin= 4.93D-05
ErrMax= 4.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-07 BMatP= 7.47D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.723D-01 0.107D+01
Coeff:
-0.723D-01 0.107D+01
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=9.27D-06 MaxDP=8.23D-05 DE=-1.15D-05 OVMax= 1.57D-04
Cycle 3 Pass 1 IDiag 1:
E= -185.838775473873
Delta-E=
-0.000000071747 Rises=F Damp=F
DIIS: error= 3.56D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -185.838775473873
IErMin= 3 ErrMin= 3.56D-05
ErrMax= 3.56D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.88D-08 BMatP= 1.00D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.365D-01 0.515D+00 0.521D+00
Coeff:
-0.365D-01 0.515D+00 0.521D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=7.07D-06 MaxDP=8.52D-05 DE=-7.17D-08 OVMax= 1.64D-04
Cycle 4 Pass 1 IDiag 1:
E= -185.838775462666
Delta-E=
0.000000011208 Rises=F Damp=F
DIIS: error= 4.24D-05 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 3 EnMin= -185.838775473873
IErMin= 3 ErrMin= 3.56D-05
ErrMax= 4.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.51D-08 BMatP= 5.88D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.141D-01 0.194D+00 0.471D+00 0.350D+00
Coeff:
-0.141D-01 0.194D+00 0.471D+00 0.350D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=3.97D-06 MaxDP=4.73D-05 DE= 1.12D-08 OVMax= 9.64D-05
Cycle 5 Pass 1 IDiag 1:
E= -185.838775522396
Delta-E=
-0.000000059731 Rises=F Damp=F
DIIS: error= 7.40D-06 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -185.838775522396
IErMin= 5 ErrMin= 7.40D-06
ErrMax= 7.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-09 BMatP= 5.88D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.609D-02 0.831D-01 0.270D+00 0.223D+00 0.430D+00
Coeff:
-0.609D-02 0.831D-01 0.270D+00 0.223D+00 0.430D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=6.45D-07 MaxDP=1.09D-05 DE=-5.97D-08 OVMax= 1.32D-05
Cycle 6 Pass 1 IDiag 1:
E= -185.838775523818
Delta-E=
-0.000000001421 Rises=F Damp=F
DIIS: error= 1.73D-06 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -185.838775523818
IErMin= 6 ErrMin= 1.73D-06
ErrMax= 1.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-10 BMatP= 2.05D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.309D-03-0.743D-02 0.380D-01 0.389D-01 0.237D+00 0.693D+00
Coeff:
0.309D-03-0.743D-02 0.380D-01 0.389D-01 0.237D+00 0.693D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=1.80D-07 MaxDP=2.06D-06 DE=-1.42D-09 OVMax= 2.82D-06

Cycle 7 Pass 1 IDiag 1:


E= -185.838775523939
Delta-E=
-0.000000000121 Rises=F Damp=F
DIIS: error= 1.52D-07 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -185.838775523939
IErMin= 7 ErrMin= 1.52D-07
ErrMax= 1.52D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-12 BMatP= 1.61D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.382D-03-0.649D-02-0.128D-03 0.236D-02 0.526D-01 0.197D+00
Coeff-Com: 0.755D+00
Coeff:
0.382D-03-0.649D-02-0.128D-03 0.236D-02 0.526D-01 0.197D+00
Coeff:
0.755D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=3.24D-08 MaxDP=2.69D-07 DE=-1.21D-10 OVMax= 4.29D-07
Cycle 8 Pass 1 IDiag 1:
E= -185.838775523941
Delta-E=
-0.000000000002 Rises=F Damp=F
DIIS: error= 2.22D-08 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -185.838775523941
IErMin= 8 ErrMin= 2.22D-08
ErrMax= 2.22D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.47D-14 BMatP= 1.94D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.332D-04-0.481D-03-0.782D-03-0.906D-03 0.172D-03 0.475D-02
Coeff-Com: 0.116D+00 0.882D+00
Coeff:
0.332D-04-0.481D-03-0.782D-03-0.906D-03 0.172D-03 0.475D-02
Coeff:
0.116D+00 0.882D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=6.04D-09 MaxDP=5.26D-08 DE=-2.22D-12 OVMax= 8.05D-08
SCF Done: E(RB3LYP) = -185.838775524
A.U. after
8 cycles
NFock= 8 Conv=0.60D-08
-V/T= 2.0092
KE= 1.841496273572D+02 PE=-5.721673633579D+02 EE= 1.334025603429D+02
Leave Link 502 at Fri Oct 30 15:59:10 2015, MaxMem= 536870912 cpu:
1
.8
(Enter /apps/gaussian/g09/l701.exe)
Compute integral first derivatives.
... and contract with generalized density number 0.
R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient.
Leave Link 701 at Fri Oct 30 15:59:10 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Fri Oct 30 15:59:10 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l703.exe)
Compute integral first derivatives, UseDBF=F ICtDFT=
0.
Integral derivatives from FoFJK, PRISM(SPDF).
Calling FoFJK, ICntrl=
2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMat
S=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl=
2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf=
0 NMat= 1 IRICut=
1 DoRegI=T DoRafI=F ISym2E= 0.
FoFCou: FMM=F IPFlag=
0 FMFlag=
100000 FMFlg1=
800
NFxFlg=
0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl=
2127 IOpCl= 0 I1Cent=
0 NGrid=
0
NMat0=
1 NMatS0=
1 NMatT0=
0 NMatD0=
1 NMtDS0=
0 NMtDT
0=
0
Symmetry not used in FoFCou.
Leave Link 703 at Fri Oct 30 15:59:11 2015, MaxMem= 536870912 cpu:
0
.6
(Enter /apps/gaussian/g09/l716.exe)
Dipole
= 3.76178438D-04 1.08688040D-02-1.36194597D-04
***** Axes restored to original set *****

------------------------------------------------------------------Center
Atomic
Forces (Hartrees/Bohr)
Number
Number
X
Y
Z
------------------------------------------------------------------1
7
-0.000768764 -0.000463608
0.000242236
2
7
0.000030325 -0.000129825
0.000172995
3
8
0.000562932
0.000579509 -0.000457116
4
1
0.000437557 -0.000238068
0.000344740
5
1
-0.000262049
0.000251993 -0.000302856
------------------------------------------------------------------Cartesian Forces: Max
0.000768764 RMS
0.000397061
Leave Link 716 at Fri Oct 30 15:59:11 2015, MaxMem= 536870912 cpu:
.0
(Enter /apps/gaussian/g09/l103.exe)

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max
0.000894152 RMS
0.000409834
Search for a local minimum.
Step number 23 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
RMS Force = .40983D-03 SwitMx=.10000D-02 MixMth= 2
Mixed Optimization -- En-DIIS/RFO-DIIS
Swapping is turned off.
Update second derivatives using D2CorX and points 13 15 16 17 18
19 20 21 22 23
DE= -6.00D-06 DEPred=-3.78D-06 R= 1.59D+00
TightC=F SS= 1.41D+00 RLast= 2.84D-02 DXNew= 4.9635D-01 8.5296D-02
Trust test= 1.59D+00 RLast= 2.84D-02 DXMaxT set to 2.95D-01
The second derivative matrix:
R1
R2
R3
R4
A1
R1
1.28673
R2
0.11789 1.03125
R3
-0.00648 -0.03042 0.00724
R4
0.00284 -0.00863 -0.00542 0.56057
A1
0.00975 0.06340 -0.00761 0.01169 0.02247
A2
0.03734 0.16859 -0.02697 0.02383 0.05553
A3
-0.00458 -0.04307 0.00892 -0.01108 -0.01119
A4
0.01118 0.03816 -0.00722 0.00750 0.01386
A5
0.00189 0.01011 -0.00141 0.00290 0.00359
A2
A3
A4
A5
A2
0.32817
A3
-0.02067 0.02936
A4
0.04101 -0.01141 0.15793
A5
0.01045 -0.00197 0.00125 0.00184
ITU= 1 1 1 0 -1 1 1 1 0 -1
Eigenvalues --0.00121 0.00283 0.00930 0.02976 0.14892
Eigenvalues --0.30179 0.56403 1.02240 1.34531
En-DIIS/RFO-DIIS IScMMF=
0 using points:
23 22 21 20 19
RFO step: Lambda=-3.03487643D-06.
NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.29D-04 SmlDif= 1.00D-05
RMS Error= 0.1459640204D-02 NUsed= 5 EDIIS=F
DidBck=F Rises=F RFO-DIIS coefs:
2.85873 -1.76231 -0.20537
0.09961
0.00934
Iteration 1 RMS(Cart)= 0.02323966 RMS(Int)= 0.00057427
Iteration 2 RMS(Cart)= 0.00042120 RMS(Int)= 0.00000021
Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000000
ITry= 1 IFail=0 DXMaxC= 4.31D-02 DCOld= 1.00D+10 DXMaxT= 2.95D-01 DXLimC= 3.00D

+00 Rises=F
Variable

Old X

-DE/DX

Delta X Delta X Delta X


New X
(Linear)
(Quad) (Total)
R1
2.14332 -0.00014 0.00005 -0.00004 0.00001 2.14333
R2
2.25368 -0.00089 0.00046 0.00016 0.00062 2.25430
R3
5.64707 0.00015 0.00813 0.01449 0.02262 5.66969
R4
1.40509 -0.00031 -0.00012 -0.00001 -0.00013 1.40495
A1
1.99414 -0.00051 -0.02604 -0.01562 -0.04166 1.95248
A2
3.14050 -0.00056 0.00462 -0.00008 0.00454 3.14504
A3
1.26188 0.00006 -0.01168 -0.00139 -0.01307 1.24881
A4
3.14171 0.00000 0.00248 -0.00034 0.00214 3.14385
A5
3.17112 -0.00004 0.03459 -0.00195 0.03264 3.20376
Item
Value
Threshold Converged?
Maximum Force
0.000894
0.000450
NO
RMS
Force
0.000410
0.000300
NO
Maximum Displacement
0.043131
0.001800
NO
RMS
Displacement
0.023289
0.001200
NO
Predicted change in Energy=-9.574387D-06
Lowest energy point so far. Saving SCF results.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

Leave Link 103 at Fri Oct 30 15:59:11 2015, MaxMem= 536870912 cpu:
.0
(Enter /apps/gaussian/g09/l202.exe)
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.595584
0.165115
0.004063
2
7
0
1.010392
0.939859 -0.712957
3
8
0
0.156070 -0.651144
0.754809
4
1
0
3.244919 -0.023783
1.042013
5
1
0
3.022273 -0.563089
1.502799
--------------------------------------------------------------------Distance matrix (angstroms):
1
2
3
4
5
1 N
0.000000
2 N
1.134201 0.000000
3 O
1.192925 2.327121 0.000000
4 H
2.851666 3.000272 3.164973 0.000000
5 H
2.943690 3.349043 2.963505 0.743469 0.000000
Stoichiometry
H2N2O
Framework group C1[X(H2N2O)]
Deg. of freedom
9
Full point group
C1
NOp 1
RotChk: IX=3 Diff= 5.43D-02
Largest Abelian subgroup
C1
NOp 1
Largest concise Abelian subgroup C1
NOp 1
Standard orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.106671
0.227763
0.000803
2
7
0
1.234717
0.109783 -0.001280
3
8
0
-1.079345
0.355964
0.000380
4
1
0
-0.006570 -2.621596
0.018827
5
1
0
-0.748381 -2.588941 -0.018531
---------------------------------------------------------------------

Rotational constants (GHZ):


31.8670624
12.3689634
8.9106720
Leave Link 202 at Fri Oct 30 15:59:11 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l301.exe)
Standard basis: 6-31G(d) (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are
49 symmetry adapted cartesian basis functions of A symmetry.
There are
49 symmetry adapted basis functions of A symmetry.
49 basis functions,
92 primitive gaussians,
49 cartesian basis functio
ns
12 alpha electrons
12 beta electrons
nuclear repulsion energy
68.8130867722 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn=
0 IRanWt=
-1 IRanGd=
0 ICorTp=0 IEmpDi=141
NAtoms=
5 NActive=
5 NUniq=
5 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.
R6Disp: Grimme-D3(BJ) Dispersion energy=
-0.0029447266 Hartrees.
Nuclear repulsion after empirical dispersion term =
68.8101420457 Hartree
s.
Leave Link 301 at Fri Oct 30 15:59:11 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l302.exe)
NPDir=0 NMtPBC=
1 NCelOv=
1 NCel=
1 NClECP=
1 NCelD=
1
NCelK=
1 NCelE2=
1 NClLst=
1 CellRange=
0.0.
One-electron integrals computed using PRISM.
NBasis=
49 RedAO= T EigKep= 1.20D-03 NBF=
49
NBsUse=
49 1.00D-06 EigRej= -1.00D+00 NBFU=
49
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn=
0 IRanWt=
-1 IRanGd=
0 AccXCQ= 0
.00D+00.
Generated NRdTot=
0 NPtTot=
0 NUsed=
0 NTot=
32
NSgBfM=
49
49
49
49
49 MxSgAt=
5 MxSgA2=
5.
Leave Link 302 at Fri Oct 30 15:59:11 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Fri Oct 30 15:59:11 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l401.exe)
Initial guess from the checkpoint file: "/project/kinetics/fmutunga/vdw/Gau-73
36.chk"
B after Tr=
0.000000
0.000000
0.000000
Rot=
0.999862 -0.000035
0.000001
0.016609 Ang= -1.90 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Generating alternative initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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.
Harris En= -185.842073035485
Leave Link 401 at Fri Oct 30 15:59:12 2015, MaxMem= 536870912 cpu:
0
.2
(Enter /apps/gaussian/g09/l502.exe)
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 ints in memory in canonical form, NReq=101679235.
IVT= 100059392 IEndB= 100059392 NGot= 536870912 MDV= 436060596
LenX= 436060596 LenY= 436057754
Requested convergence on RMS density matrix=1.00D-08 within**** cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on
energy=1.00D-06.
No special actions if energy rises.
FoFCou: FMM=F IPFlag=
0 FMFlag=
0 FMFlg1=
0
NFxFlg=
0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl=
600 IOpCl= 0 I1Cent=
0 NGrid=
0
NMat0=
1 NMatS0= 1225 NMatT0=
0 NMatD0=
1 NMtDS0=
0 NMtDT
0=
0
Symmetry not used in FoFCou.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E= -185.838725362693
DIIS: error= 8.62D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -185.838725362693
IErMin= 1 ErrMin= 8.62D-04
ErrMax= 8.62D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.34D-05 BMatP= 4.34D-05
IDIUse=3 WtCom= 9.91D-01 WtEn= 8.62D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff:
0.100D+01
Gap=
2.012 Goal= None
Shift=
0.000
RMSDP=2.37D-04 MaxDP=2.70D-03
OVMax= 3.35D-03
Cycle 2 Pass 0 IDiag 1:
E= -185.838792436279
Delta-E=
-0.000067073586 Rises=F Damp=F
DIIS: error= 1.19D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -185.838792436279
IErMin= 2 ErrMin= 1.19D-04
ErrMax= 1.19D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.49D-07 BMatP= 4.34D-05
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
Coeff-Com: -0.695D-01 0.107D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff:
-0.694D-01 0.107D+01
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=2.65D-05 MaxDP=2.10D-04 DE=-6.71D-05 OVMax= 4.48D-04
Cycle 3 Pass 0 IDiag 1:
E= -185.838792281336
Delta-E=
0.000000154943 Rises=F Damp=F
DIIS: error= 1.58D-04 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin= -185.838792436279
IErMin= 2 ErrMin= 1.19D-04
ErrMax= 1.58D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-06 BMatP= 6.49D-07
IDIUse=3 WtCom= 4.43D-01 WtEn= 5.57D-01
Coeff-Com: -0.475D-01 0.678D+00 0.369D+00
Coeff-En: 0.000D+00 0.569D+00 0.431D+00

Coeff:
-0.210D-01 0.617D+00 0.404D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=2.53D-05 MaxDP=3.01D-04 DE= 1.55D-07 OVMax= 6.10D-04
Cycle 4 Pass 0 IDiag 1:
E= -185.838792659109
Delta-E=
-0.000000377772 Rises=F Damp=F
DIIS: error= 1.20D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -185.838792659109
IErMin= 2 ErrMin= 1.19D-04
ErrMax= 1.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.52D-07 BMatP= 6.49D-07
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.20D-03
Coeff-Com: -0.138D-01 0.181D+00 0.392D+00 0.440D+00
Coeff-En: 0.000D+00 0.000D+00 0.411D+00 0.589D+00
Coeff:
-0.137D-01 0.181D+00 0.393D+00 0.440D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=1.13D-05 MaxDP=1.42D-04 DE=-3.78D-07 OVMax= 2.73D-04
Cycle 5 Pass 0 IDiag 1:
E= -185.838793187890
Delta-E=
-0.000000528782 Rises=F Damp=F
DIIS: error= 1.75D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -185.838793187890
IErMin= 5 ErrMin= 1.75D-05
ErrMax= 1.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-08 BMatP= 6.49D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.615D-02 0.781D-01 0.228D+00 0.271D+00 0.429D+00
Coeff:
-0.615D-02 0.781D-01 0.228D+00 0.271D+00 0.429D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=1.51D-06 MaxDP=2.51D-05 DE=-5.29D-07 OVMax= 3.23D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 6 Pass 1 IDiag 1:
E= -185.838790038862
Delta-E=
0.000003149029 Rises=F Damp=F
DIIS: error= 4.77D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -185.838790038862
IErMin= 1 ErrMin= 4.77D-06
ErrMax= 4.77D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-09 BMatP= 2.07D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff:
0.100D+01
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=1.51D-06 MaxDP=2.51D-05 DE= 3.15D-06 OVMax= 2.08D-05
Cycle 7 Pass 1 IDiag 1:
E= -185.838790039063
Delta-E=
-0.000000000201 Rises=F Damp=F
DIIS: error= 8.26D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -185.838790039063
IErMin= 1 ErrMin= 4.77D-06
ErrMax= 8.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-09 BMatP= 2.07D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.532D+00 0.468D+00
Coeff:
0.532D+00 0.468D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=9.47D-07 MaxDP=1.52D-05 DE=-2.01D-10 OVMax= 1.79D-05
Cycle 8 Pass 1 IDiag 1:
E= -185.838790040076
Delta-E=
-0.000000001014 Rises=F Damp=F
DIIS: error= 4.10D-06 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -185.838790040076
IErMin= 3 ErrMin= 4.10D-06
ErrMax= 4.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-09 BMatP= 2.07D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.108D+00 0.378D+00 0.514D+00
Coeff:
0.108D+00 0.378D+00 0.514D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=6.45D-07 MaxDP=9.28D-06 DE=-1.01D-09 OVMax= 1.61D-05

Cycle 9 Pass 1 IDiag 1:


E= -185.838790040619
Delta-E=
-0.000000000542 Rises=F Damp=F
DIIS: error= 3.27D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -185.838790040619
IErMin= 4 ErrMin= 3.27D-06
ErrMax= 3.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.41D-10 BMatP= 1.12D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.172D-02 0.236D+00 0.426D+00 0.337D+00
Coeff:
0.172D-02 0.236D+00 0.426D+00 0.337D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=3.10D-07 MaxDP=4.12D-06 DE=-5.42D-10 OVMax= 6.86D-06
Cycle 10 Pass 1 IDiag 1:
E= -185.838790040969
Delta-E=
-0.000000000351 Rises=F Damp=F
DIIS: error= 2.93D-07 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -185.838790040969
IErMin= 5 ErrMin= 2.93D-07
ErrMax= 2.93D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-12 BMatP= 4.41D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.515D-02 0.818D-01 0.157D+00 0.154D+00 0.612D+00
Coeff:
-0.515D-02 0.818D-01 0.157D+00 0.154D+00 0.612D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=3.94D-08 MaxDP=4.90D-07 DE=-3.51D-10 OVMax= 4.81D-07
Cycle 11 Pass 1 IDiag 1:
E= -185.838790040973
Delta-E=
-0.000000000004 Rises=F Damp=F
DIIS: error= 1.81D-08 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -185.838790040973
IErMin= 6 ErrMin= 1.81D-08
ErrMax= 1.81D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-14 BMatP= 4.49D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.154D-02 0.121D-01 0.228D-01 0.253D-01 0.118D+00 0.823D+00
Coeff:
-0.154D-02 0.121D-01 0.228D-01 0.253D-01 0.118D+00 0.823D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=3.52D-09 MaxDP=4.99D-08 DE=-3.58D-12 OVMax= 7.63D-08
SCF Done: E(RB3LYP) = -185.838790041
A.U. after 11 cycles
NFock= 11 Conv=0.35D-08
-V/T= 2.0092
KE= 1.841486742178D+02 PE=-5.722343320599D+02 EE= 1.334367257556D+02
Leave Link 502 at Fri Oct 30 15:59:13 2015, MaxMem= 536870912 cpu:
1
.8
(Enter /apps/gaussian/g09/l701.exe)
Compute integral first derivatives.
... and contract with generalized density number 0.
R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient.
Leave Link 701 at Fri Oct 30 15:59:14 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Fri Oct 30 15:59:14 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l703.exe)
Compute integral first derivatives, UseDBF=F ICtDFT=
0.
Integral derivatives from FoFJK, PRISM(SPDF).
Calling FoFJK, ICntrl=
2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMat
S=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl=
2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf=
0 NMat= 1 IRICut=
1 DoRegI=T DoRafI=F ISym2E= 0.
FoFCou: FMM=F IPFlag=
0 FMFlag=
100000 FMFlg1=
800
NFxFlg=
0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl=
2127 IOpCl= 0 I1Cent=
0 NGrid=
0

NMat0=
1 NMatS0=
1 NMatT0=
0 NMatD0=
1 NMtDS0=
0=
0
Symmetry not used in FoFCou.
Leave Link 703 at Fri Oct 30 15:59:14 2015, MaxMem= 536870912 cpu:
.6
(Enter /apps/gaussian/g09/l716.exe)
Dipole
= 2.09660684D-03 9.95750554D-03 3.54371038D-04
***** Axes restored to original set *****
------------------------------------------------------------------Center
Atomic
Forces (Hartrees/Bohr)
Number
Number
X
Y
Z
------------------------------------------------------------------1
7
-0.001491314 -0.000825795 -0.000031693
2
7
0.000278243 -0.000141745
0.000504889
3
8
0.000974283
0.000958374 -0.000543221
4
1
0.000456193 -0.000237448
0.000299385
5
1
-0.000217405
0.000246614 -0.000229359
------------------------------------------------------------------Cartesian Forces: Max
0.001491314 RMS
0.000629126
Leave Link 716 at Fri Oct 30 15:59:14 2015, MaxMem= 536870912 cpu:
.0
(Enter /apps/gaussian/g09/l103.exe)

0 NMtDT

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max
0.001356066 RMS
0.000660567
Search for a local minimum.
Step number 24 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
RMS Force = .66057D-03 SwitMx=.10000D-02 MixMth= 2
Mixed Optimization -- En-DIIS/RFO-DIIS
Swapping is turned off.
Update second derivatives using D2CorX and points 15 16 17 18 19
20 21 22 23 24
DE= -1.45D-05 DEPred=-9.57D-06 R= 1.52D+00
TightC=F SS= 1.41D+00 RLast= 5.92D-02 DXNew= 4.9635D-01 1.7771D-01
Trust test= 1.52D+00 RLast= 5.92D-02 DXMaxT set to 2.95D-01
The second derivative matrix:
R1
R2
R3
R4
A1
R1
1.28863
R2
0.12014 1.02792
R3
-0.00717 -0.02889 0.00701
R4
-0.00054 -0.02989 -0.00229 0.55355
A1
0.00647 0.03958 -0.00405 0.00340 0.01099
A2
0.04868 0.18732 -0.03191 0.00936 0.04212
A3
-0.00982 -0.06038 0.01158 -0.00926 -0.01047
A4
0.01808 0.06079 -0.01176 0.00713 0.01509
A5
0.00245 0.01086 -0.00161 0.00178 0.00257
A2
A3
A4
A5
A2
0.39350
A3
-0.04894 0.03844
A4
0.07760 -0.02498 0.17264
A5
0.01375 -0.00352 0.00344 0.00199
ITU= 1 1 1 1 0 -1 1 1 1 0
Eigenvalues --0.00123 0.00228 0.00555 0.03081 0.14877
Eigenvalues --0.36599 0.55493 1.03026 1.35486
En-DIIS/RFO-DIIS IScMMF=
0 using points:
24 23 22 21 20
RFO step: Lambda=-5.38646097D-06.

NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.65D-05 SmlDif= 1.00D-05


RMS Error= 0.1609720137D-02 NUsed= 5 EDIIS=F
Point number 2 has GDIIS coefficient -1.31D+01 and has been removed
DidBck=F Rises=F RFO-DIIS coefs:
1.69858
0.00000 -0.83022 -0.02380
0.15544
Iteration 1 RMS(Cart)= 0.02550633 RMS(Int)= 0.00080810
Iteration 2 RMS(Cart)= 0.00060343 RMS(Int)= 0.00000018
Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000000
ITry= 1 IFail=0 DXMaxC= 5.01D-02 DCOld= 1.00D+10 DXMaxT= 2.95D-01 DXLimC= 3.00D
+00 Rises=F
Variable
Old X
-DE/DX Delta X Delta X Delta X
New X
(Linear)
(Quad) (Total)
R1
2.14333 -0.00026 0.00003 -0.00004 -0.00001 2.14332
R2
2.25430 -0.00136 0.00007 0.00033 0.00040 2.25470
R3
5.66969 0.00022 0.02026 0.02801 0.04827 5.71796
R4
1.40495 -0.00026 -0.00033 0.00003 -0.00030 1.40465
A1
1.95248 -0.00042 -0.03618 -0.02287 -0.05905 1.89343
A2
3.14504 -0.00124 0.00383 0.00010 0.00393 3.14898
A3
1.24881 0.00029 -0.01313 -0.00081 -0.01394 1.23487
A4
3.14385 -0.00030 0.00209 0.00028 0.00237 3.14622
A5
3.20376 -0.00008 0.02122 -0.00758 0.01363 3.21740
Item
Value
Threshold Converged?
Maximum Force
0.001356
0.000450
NO
RMS
Force
0.000661
0.000300
NO
Maximum Displacement
0.050071
0.001800
NO
RMS
Displacement
0.025465
0.001200
NO
Predicted change in Energy=-1.163268D-05
Lowest energy point so far. Saving SCF results.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Leave Link 103 at Fri Oct 30 15:59:14 2015, MaxMem= 536870912 cpu:
.0
(Enter /apps/gaussian/g09/l202.exe)
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.601778
0.166417
0.005655
2
7
0
1.001290
0.941232 -0.719917
3
8
0
0.174490 -0.651553
0.761914
4
1
0
3.255902 -0.024260
1.052119
5
1
0
2.995776 -0.564878
1.490955
--------------------------------------------------------------------Distance matrix (angstroms):
1
2
3
4
5
1 N
0.000000
2 N
1.134197 0.000000
3 O
1.193138 2.327313 0.000000
4 H
2.859339 3.025815 3.157977 0.000000
5 H
2.910694 3.336809 2.915248 0.743311 0.000000
Stoichiometry
H2N2O
Framework group C1[X(H2N2O)]
Deg. of freedom
9
Full point group
C1
NOp 1
RotChk: IX=1 Diff= 6.18D-02
Largest Abelian subgroup
C1
NOp 1
Largest concise Abelian subgroup C1
NOp 1
Standard orientation:
---------------------------------------------------------------------

Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.116798
0.221161
0.001706
2
7
0
1.241033
0.071216 -0.001917
3
8
0
-1.064663
0.387676
0.000193
4
1
0
-0.126716 -2.627710
0.022943
5
1
0
-0.860795 -2.520342 -0.023014
--------------------------------------------------------------------Rotational constants (GHZ):
32.2183548
12.3563954
8.9314895
Leave Link 202 at Fri Oct 30 15:59:14 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l301.exe)
Standard basis: 6-31G(d) (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are
49 symmetry adapted cartesian basis functions of A symmetry.
There are
49 symmetry adapted basis functions of A symmetry.
49 basis functions,
92 primitive gaussians,
49 cartesian basis functio
ns
12 alpha electrons
12 beta electrons
nuclear repulsion energy
68.8388543547 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn=
0 IRanWt=
-1 IRanGd=
0 ICorTp=0 IEmpDi=141
NAtoms=
5 NActive=
5 NUniq=
5 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.
R6Disp: Grimme-D3(BJ) Dispersion energy=
-0.0029537884 Hartrees.
Nuclear repulsion after empirical dispersion term =
68.8359005663 Hartree
s.
Leave Link 301 at Fri Oct 30 15:59:14 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l302.exe)
NPDir=0 NMtPBC=
1 NCelOv=
1 NCel=
1 NClECP=
1 NCelD=
1
NCelK=
1 NCelE2=
1 NClLst=
1 CellRange=
0.0.
One-electron integrals computed using PRISM.
NBasis=
49 RedAO= T EigKep= 1.20D-03 NBF=
49
NBsUse=
49 1.00D-06 EigRej= -1.00D+00 NBFU=
49
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn=
0 IRanWt=
-1 IRanGd=
0 AccXCQ= 0
.00D+00.
Generated NRdTot=
0 NPtTot=
0 NUsed=
0 NTot=
32
NSgBfM=
49
49
49
49
49 MxSgAt=
5 MxSgA2=
5.
Leave Link 302 at Fri Oct 30 15:59:14 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Fri Oct 30 15:59:15 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l401.exe)
Initial guess from the checkpoint file: "/project/kinetics/fmutunga/vdw/Gau-73
36.chk"
B after Tr=
0.000000
0.000000
0.000000
Rot=
0.999825 -0.000074
0.000006
0.018713 Ang= -2.14 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Generating alternative initial guess.

ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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.
Harris En= -185.842055500933
Leave Link 401 at Fri Oct 30 15:59:15 2015, MaxMem= 536870912 cpu:
0
.2
(Enter /apps/gaussian/g09/l502.exe)
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 ints in memory in canonical form, NReq=101679235.
IVT= 100059392 IEndB= 100059392 NGot= 536870912 MDV= 436060596
LenX= 436060596 LenY= 436057754
Requested convergence on RMS density matrix=1.00D-08 within**** cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on
energy=1.00D-06.
No special actions if energy rises.
FoFCou: FMM=F IPFlag=
0 FMFlag=
0 FMFlg1=
0
NFxFlg=
0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl=
600 IOpCl= 0 I1Cent=
0 NGrid=
0
NMat0=
1 NMatS0= 1225 NMatT0=
0 NMatD0=
1 NMtDS0=
0 NMtDT
0=
0
Symmetry not used in FoFCou.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E= -185.838719828809
DIIS: error= 1.02D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -185.838719828809
IErMin= 1 ErrMin= 1.02D-03
ErrMax= 1.02D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.77D-05 BMatP= 5.77D-05
IDIUse=3 WtCom= 9.90D-01 WtEn= 1.02D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff:
0.100D+01
Gap=
2.016 Goal= None
Shift=
0.000
GapD=
2.016 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=2.60D-04 MaxDP=2.78D-03
OVMax= 3.87D-03
Cycle 2 Pass 0 IDiag 1:
E= -185.838808928206
Delta-E=
-0.000089099397 Rises=F Damp=F
DIIS: error= 1.38D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -185.838808928206
IErMin= 2 ErrMin= 1.38D-04
ErrMax= 1.38D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-06 BMatP= 5.77D-05
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.38D-03
Coeff-Com: -0.632D-01 0.106D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff:
-0.631D-01 0.106D+01
Gap=
0.323 Goal= None
Shift=
0.000

RMSDP=4.08D-05 MaxDP=4.13D-04 DE=-8.91D-05 OVMax= 8.60D-04


Cycle 3 Pass 0 IDiag 1:
E= -185.838806786531
Delta-E=
0.000002141674 Rises=F Damp=F
DIIS: error= 2.95D-04 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin= -185.838808928206
IErMin= 2 ErrMin= 1.38D-04
ErrMax= 2.95D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.00D-06 BMatP= 1.07D-06
IDIUse=3 WtCom= 3.68D-01 WtEn= 6.32D-01
Coeff-Com: -0.528D-01 0.761D+00 0.292D+00
Coeff-En: 0.000D+00 0.759D+00 0.241D+00
Coeff:
-0.194D-01 0.760D+00 0.260D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=3.18D-05 MaxDP=3.83D-04 DE= 2.14D-06 OVMax= 7.77D-04
Cycle 4 Pass 0 IDiag 1:
E= -185.838809989012
Delta-E=
-0.000003202481 Rises=F Damp=F
DIIS: error= 4.76D-05 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -185.838809989012
IErMin= 4 ErrMin= 4.76D-05
ErrMax= 4.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-07 BMatP= 1.07D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.134D-01 0.165D+00 0.162D+00 0.686D+00
Coeff:
-0.134D-01 0.165D+00 0.162D+00 0.686D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=6.01D-06 MaxDP=7.14D-05 DE=-3.20D-06 OVMax= 1.16D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 5 Pass 1 IDiag 1:
E= -185.838809890597
Delta-E=
0.000000098415 Rises=F Damp=F
DIIS: error= 1.90D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -185.838809890597
IErMin= 1 ErrMin= 1.90D-05
ErrMax= 1.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-08 BMatP= 1.73D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff:
0.100D+01
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=6.01D-06 MaxDP=7.14D-05 DE= 9.84D-08 OVMax= 8.97D-05
Cycle 6 Pass 1 IDiag 1:
E= -185.838809862425
Delta-E=
0.000000028172 Rises=F Damp=F
DIIS: error= 3.84D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 1 EnMin= -185.838809890597
IErMin= 1 ErrMin= 1.90D-05
ErrMax= 3.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.88D-08 BMatP= 1.73D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.654D+00 0.346D+00
Coeff:
0.654D+00 0.346D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=2.96D-06 MaxDP=4.81D-05 DE= 2.82D-08 OVMax= 6.24D-05
Cycle 7 Pass 1 IDiag 1:
E= -185.838809903127
Delta-E=
-0.000000040702 Rises=F Damp=F
DIIS: error= 4.24D-06 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -185.838809903127
IErMin= 3 ErrMin= 4.24D-06
ErrMax= 4.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.88D-10 BMatP= 1.73D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.265D+00 0.166D+00 0.569D+00
Coeff:
0.265D+00 0.166D+00 0.569D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=9.77D-07 MaxDP=1.17D-05 DE=-4.07D-08 OVMax= 2.42D-05
Cycle

8 Pass 1 IDiag 1:

E= -185.838809902506
Delta-E=
0.000000000621 Rises=F Damp=F
DIIS: error= 6.28D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 3 EnMin= -185.838809903127
IErMin= 3 ErrMin= 4.24D-06
ErrMax= 6.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-09 BMatP= 9.88D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.588D-02 0.290D-01 0.573D+00 0.392D+00
Coeff:
0.588D-02 0.290D-01 0.573D+00 0.392D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=5.94D-07 MaxDP=7.21D-06 DE= 6.21D-10 OVMax= 1.44D-05
Cycle 9 Pass 1 IDiag 1:
E= -185.838809903946
Delta-E=
-0.000000001440 Rises=F Damp=F
DIIS: error= 2.52D-07 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -185.838809903946
IErMin= 5 ErrMin= 2.52D-07
ErrMax= 2.52D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.12D-12 BMatP= 9.88D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.517D-02 0.531D-02 0.198D+00 0.148D+00 0.654D+00
Coeff:
-0.517D-02 0.531D-02 0.198D+00 0.148D+00 0.654D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=4.37D-08 MaxDP=3.87D-07 DE=-1.44D-09 OVMax= 6.01D-07
Cycle 10 Pass 1 IDiag 1:
E= -185.838809903951
Delta-E=
-0.000000000005 Rises=F Damp=F
DIIS: error= 3.70D-08 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -185.838809903951
IErMin= 6 ErrMin= 3.70D-08
ErrMax= 3.70D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.19D-14 BMatP= 5.12D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.166D-02 0.255D-03 0.305D-01 0.202D-01 0.123D+00 0.828D+00
Coeff:
-0.166D-02 0.255D-03 0.305D-01 0.202D-01 0.123D+00 0.828D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=5.25D-09 MaxDP=7.58D-08 DE=-5.14D-12 OVMax= 1.24D-07
SCF Done: E(RB3LYP) = -185.838809904
A.U. after 10 cycles
NFock= 10 Conv=0.53D-08
-V/T= 2.0092
KE= 1.841481892487D+02 PE=-5.722853957599D+02 EE= 1.334624960409D+02
Leave Link 502 at Fri Oct 30 15:59:17 2015, MaxMem= 536870912 cpu:
1
.7
(Enter /apps/gaussian/g09/l701.exe)
Compute integral first derivatives.
... and contract with generalized density number 0.
R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient.
Leave Link 701 at Fri Oct 30 15:59:17 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Fri Oct 30 15:59:17 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l703.exe)
Compute integral first derivatives, UseDBF=F ICtDFT=
0.
Integral derivatives from FoFJK, PRISM(SPDF).
Calling FoFJK, ICntrl=
2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMat
S=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl=
2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf=
0 NMat= 1 IRICut=
1 DoRegI=T DoRafI=F ISym2E= 0.
FoFCou: FMM=F IPFlag=
0 FMFlag=
100000 FMFlg1=
800
NFxFlg=
0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl=
2127 IOpCl= 0 I1Cent=
0 NGrid=
0
NMat0=
1 NMatS0=
1 NMatT0=
0 NMatD0=
1 NMtDS0=
0 NMtDT
0=
0

Symmetry not used in FoFCou.


Leave Link 703 at Fri Oct 30 15:59:17 2015, MaxMem= 536870912 cpu:
.6
(Enter /apps/gaussian/g09/l716.exe)
Dipole
= 4.12658302D-03 9.28146601D-03 1.03777692D-03
***** Axes restored to original set *****
------------------------------------------------------------------Center
Atomic
Forces (Hartrees/Bohr)
Number
Number
X
Y
Z
------------------------------------------------------------------1
7
-0.002036904 -0.001100427 -0.000391159
2
7
0.000505756 -0.000114216
0.000803345
3
8
0.001251159
0.001210821 -0.000502074
4
1
0.000453541 -0.000173930
0.000212927
5
1
-0.000173552
0.000177752 -0.000123039
------------------------------------------------------------------Cartesian Forces: Max
0.002036904 RMS
0.000819302
Leave Link 716 at Fri Oct 30 15:59:17 2015, MaxMem= 536870912 cpu:
.0
(Enter /apps/gaussian/g09/l103.exe)
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max
0.001820256 RMS
0.000871855
Search for a local minimum.
Step number 25 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
RMS Force = .87185D-03 SwitMx=.10000D-02 MixMth= 2
Mixed Optimization -- En-DIIS/RFO-DIIS
Swapping is turned off.
Update second derivatives using D2CorX and points 16 17 18 19 20
21 22 23 24 25
DE= -1.99D-05 DEPred=-1.16D-05 R= 1.71D+00
TightC=F SS= 1.41D+00 RLast= 7.89D-02 DXNew= 4.9635D-01 2.3657D-01
Trust test= 1.71D+00 RLast= 7.89D-02 DXMaxT set to 2.95D-01
The second derivative matrix:
R1
R2
R3
R4
A1
R1
1.28944
R2
0.11404 0.97534
R3
-0.00690 -0.02199 0.00616
R4
-0.00586 -0.05210 0.00134 0.55134
A1
0.00171 0.01499 -0.00045 -0.00089 0.00480
A2
0.05563 0.16572 -0.03249 -0.01734 0.01984
A3
-0.01340 -0.06019 0.01252 -0.00173 -0.00531
A4
0.02566 0.07223 -0.01527 -0.00202 0.00955
A5
0.00252 0.00852 -0.00144 0.00019 0.00117
A2
A3
A4
A5
A2
0.44409
A3
-0.07200 0.04678
A4
0.12269 -0.04184 0.20021
A5
0.01492 -0.00428 0.00550 0.00196
ITU= 1 1 1 1 1 0 -1 1 1 1
Eigenvalues --0.00115 0.00144 0.00464 0.03138 0.15007
Eigenvalues --0.44544 0.54550 0.99458 1.34592
En-DIIS/RFO-DIIS IScMMF=
0 using points:
25 24 23 22 21
RFO step: Lambda=-8.89884394D-06.
NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 7.23D-06 SmlDif= 1.00D-05
RMS Error= 0.2106015198D-02 NUsed= 5 EDIIS=F

DidBck=F Rises=F RFO-DIIS coefs:


6.41048 -9.58686
3.23466
0.60444
0.33728
Iteration 1 RMS(Cart)= 0.05585613 RMS(Int)= 0.00497925
Iteration 2 RMS(Cart)= 0.00379994 RMS(Int)= 0.00001004
Iteration 3 RMS(Cart)= 0.00000956 RMS(Int)= 0.00000000
Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
ITry= 1 IFail=0 DXMaxC= 1.17D-01 DCOld= 1.00D+10 DXMaxT= 2.95D-01 DXLimC= 3.00D
+00 Rises=F
Variable
Old X
-DE/DX Delta X Delta X Delta X
New X
(Linear)
(Quad) (Total)
R1
2.14332 -0.00037 -0.00013 -0.00007 -0.00020 2.14312
R2
2.25470 -0.00160 -0.00118 0.00069 -0.00048 2.25422
R3
5.71796 0.00026 0.15981 0.02533 0.18514 5.90310
R4
1.40465 -0.00014 -0.00118 0.00049 -0.00069 1.40397
A1
1.89343 -0.00032 -0.12961 -0.01833 -0.14794 1.74549
A2
3.14898 -0.00182 -0.00169 -0.00144 -0.00313 3.14584
A3
1.23487 0.00048 -0.01278 0.00154 -0.01124 1.22363
A4
3.14622 -0.00064 0.00230 -0.00248 -0.00019 3.14603
A5
3.21740 -0.00010 -0.09296 0.04403 -0.04893 3.16846
Item
Value
Threshold Converged?
Maximum Force
0.001820
0.000450
NO
RMS
Force
0.000872
0.000300
NO
Maximum Displacement
0.116751
0.001800
NO
RMS
Displacement
0.055764
0.001200
NO
Predicted change in Energy=-9.312578D-05
Lowest energy point so far. Saving SCF results.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Leave Link 103 at Fri Oct 30 15:59:17 2015, MaxMem= 536870912 cpu:
.0
(Enter /apps/gaussian/g09/l202.exe)
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.591892
0.169159 -0.000775
2
7
0
0.971362
0.949130 -0.731400
3
8
0
0.189114 -0.654463
0.762367
4
1
0
3.317684 -0.046204
1.074739
5
1
0
2.959184 -0.550664
1.485796
--------------------------------------------------------------------Distance matrix (angstroms):
1
2
3
4
5
1 N
0.000000
2 N
1.134092 0.000000
3 O
1.192883 2.326964 0.000000
4 H
2.938206 3.123788 3.202422 0.000000
5 H
2.886539 3.334182 2.864858 0.742947 0.000000
Stoichiometry
H2N2O
Framework group C1[X(H2N2O)]
Deg. of freedom
9
Full point group
C1
NOp 1
RotChk: IX=1 Diff= 1.04D-01
Largest Abelian subgroup
C1
NOp 1
Largest concise Abelian subgroup C1
NOp 1
Standard orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z

--------------------------------------------------------------------1
7
0
0.134227
0.216506
0.001697
2
7
0
1.248348
0.004629 -0.001210
3
8
0
-1.036689
0.444366 -0.000381
4
1
0
-0.344725 -2.682394
0.007828
5
1
0
-1.039789 -2.420480 -0.008189
--------------------------------------------------------------------Rotational constants (GHZ):
31.7910516
12.3413133
8.8902096
Leave Link 202 at Fri Oct 30 15:59:17 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l301.exe)
Standard basis: 6-31G(d) (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are
49 symmetry adapted cartesian basis functions of A symmetry.
There are
49 symmetry adapted basis functions of A symmetry.
49 basis functions,
92 primitive gaussians,
49 cartesian basis functio
ns
12 alpha electrons
12 beta electrons
nuclear repulsion energy
68.7938393628 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn=
0 IRanWt=
-1 IRanGd=
0 ICorTp=0 IEmpDi=141
NAtoms=
5 NActive=
5 NUniq=
5 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.
R6Disp: Grimme-D3(BJ) Dispersion energy=
-0.0029281850 Hartrees.
Nuclear repulsion after empirical dispersion term =
68.7909111778 Hartree
s.
Leave Link 301 at Fri Oct 30 15:59:17 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l302.exe)
NPDir=0 NMtPBC=
1 NCelOv=
1 NCel=
1 NClECP=
1 NCelD=
1
NCelK=
1 NCelE2=
1 NClLst=
1 CellRange=
0.0.
One-electron integrals computed using PRISM.
NBasis=
49 RedAO= T EigKep= 1.19D-03 NBF=
49
NBsUse=
49 1.00D-06 EigRej= -1.00D+00 NBFU=
49
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn=
0 IRanWt=
-1 IRanGd=
0 AccXCQ= 0
.00D+00.
Generated NRdTot=
0 NPtTot=
0 NUsed=
0 NTot=
32
NSgBfM=
49
49
49
49
49 MxSgAt=
5 MxSgA2=
5.
Leave Link 302 at Fri Oct 30 15:59:18 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Fri Oct 30 15:59:18 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l401.exe)
Initial guess from the checkpoint file: "/project/kinetics/fmutunga/vdw/Gau-73
36.chk"
B after Tr=
0.000000
0.000000
0.000000
Rot=
0.999486 -0.000119
0.000021
0.032062 Ang= -3.67 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Generating alternative initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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.
Harris En= -185.842152150024
Leave Link 401 at Fri Oct 30 15:59:18 2015, MaxMem= 536870912 cpu:
0
.2
(Enter /apps/gaussian/g09/l502.exe)
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 ints in memory in canonical form, NReq=101679235.
IVT= 100059392 IEndB= 100059392 NGot= 536870912 MDV= 436060596
LenX= 436060596 LenY= 436057754
Requested convergence on RMS density matrix=1.00D-08 within**** cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on
energy=1.00D-06.
No special actions if energy rises.
FoFCou: FMM=F IPFlag=
0 FMFlag=
0 FMFlg1=
0
NFxFlg=
0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl=
600 IOpCl= 0 I1Cent=
0 NGrid=
0
NMat0=
1 NMatS0= 1225 NMatT0=
0 NMatD0=
1 NMtDS0=
0 NMtDT
0=
0
Symmetry not used in FoFCou.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E= -185.838711091880
DIIS: error= 1.49D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -185.838711091880
IErMin= 1 ErrMin= 1.49D-03
ErrMax= 1.49D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-04 BMatP= 1.15D-04
IDIUse=3 WtCom= 9.85D-01 WtEn= 1.49D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff:
0.100D+01
Gap=
2.023 Goal= None
Shift=
0.000
GapD=
2.023 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=3.44D-04 MaxDP=3.28D-03
OVMax= 4.98D-03
Cycle 2 Pass 0 IDiag 1:
E= -185.838888788427
Delta-E=
-0.000177696547 Rises=F Damp=F
DIIS: error= 2.56D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -185.838888788427
IErMin= 2 ErrMin= 2.56D-04
ErrMax= 2.56D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.65D-06 BMatP= 1.15D-04
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.56D-03
Coeff-Com: -0.240D-01 0.102D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff:
-0.240D-01 0.102D+01
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=1.09D-04 MaxDP=1.29D-03 DE=-1.78D-04 OVMax= 2.61D-03

Cycle 3 Pass 0 IDiag 1:


E= -185.838862914755
Delta-E=
0.000025873672 Rises=F Damp=F
DIIS: error= 8.80D-04 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin= -185.838888788427
IErMin= 2 ErrMin= 2.56D-04
ErrMax= 8.80D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.66D-05 BMatP= 4.65D-06
IDIUse=3 WtCom= 2.52D-01 WtEn= 7.48D-01
Coeff-Com: -0.516D-01 0.798D+00 0.254D+00
Coeff-En: 0.000D+00 0.835D+00 0.165D+00
Coeff:
-0.130D-01 0.825D+00 0.188D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=6.81D-05 MaxDP=8.50D-04 DE= 2.59D-05 OVMax= 1.68D-03
Cycle 4 Pass 0 IDiag 1:
E= -185.838892281648
Delta-E=
-0.000029366894 Rises=F Damp=F
DIIS: error= 1.51D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -185.838892281648
IErMin= 4 ErrMin= 1.51D-04
ErrMax= 1.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-06 BMatP= 4.65D-06
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.51D-03
Coeff-Com: -0.128D-01 0.145D+00-0.124D+00 0.992D+00
Coeff-En: 0.000D+00 0.142D+00 0.000D+00 0.858D+00
Coeff:
-0.128D-01 0.145D+00-0.124D+00 0.992D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=1.54D-05 MaxDP=1.81D-04 DE=-2.94D-05 OVMax= 3.53D-04
Cycle 5 Pass 0 IDiag 1:
E= -185.838893179070
Delta-E=
-0.000000897422 Rises=F Damp=F
DIIS: error= 1.54D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -185.838893179070
IErMin= 5 ErrMin= 1.54D-05
ErrMax= 1.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-08 BMatP= 1.07D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.508D-02 0.506D-01-0.676D-01 0.493D+00 0.529D+00
Coeff:
-0.508D-02 0.506D-01-0.676D-01 0.493D+00 0.529D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=1.94D-06 MaxDP=2.72D-05 DE=-8.97D-07 OVMax= 3.90D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 6 Pass 1 IDiag 1:
E= -185.838887988760
Delta-E=
0.000005190310 Rises=F Damp=F
DIIS: error= 8.89D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -185.838887988760
IErMin= 1 ErrMin= 8.89D-06
ErrMax= 8.89D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.69D-09 BMatP= 5.69D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff:
0.100D+01
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=1.94D-06 MaxDP=2.72D-05 DE= 5.19D-06 OVMax= 4.29D-05
Cycle 7 Pass 1 IDiag 1:
E= -185.838887986296
Delta-E=
0.000000002464 Rises=F Damp=F
DIIS: error= 1.65D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 1 EnMin= -185.838887988760
IErMin= 1 ErrMin= 8.89D-06
ErrMax= 1.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-08 BMatP= 5.69D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.594D+00 0.406D+00
Coeff:
0.594D+00 0.406D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=1.50D-06 MaxDP=2.39D-05 DE= 2.46D-09 OVMax= 3.17D-05
Cycle 8 Pass 1 IDiag 1:
E= -185.838887993617
Delta-E=

-0.000000007322 Rises=F Damp=F

DIIS: error= 3.59D-06 at cycle 3 NSaved= 3.


NSaved= 3 IEnMin= 3 EnMin= -185.838887993617
IErMin= 3 ErrMin= 3.59D-06
ErrMax= 3.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.29D-10 BMatP= 5.69D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.195D-01 0.180D+00 0.801D+00
Coeff:
0.195D-01 0.180D+00 0.801D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=4.11D-07 MaxDP=6.18D-06 DE=-7.32D-09 OVMax= 7.79D-06
Cycle 9 Pass 1 IDiag 1:
E= -185.838887993776
Delta-E=
-0.000000000158 Rises=F Damp=F
DIIS: error= 2.35D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -185.838887993776
IErMin= 4 ErrMin= 2.35D-06
ErrMax= 2.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-10 BMatP= 5.29D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.714D-02 0.123D+00 0.606D+00 0.278D+00
Coeff:
-0.714D-02 0.123D+00 0.606D+00 0.278D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=2.56D-07 MaxDP=3.21D-06 DE=-1.58D-10 OVMax= 6.31D-06
Cycle 10 Pass 1 IDiag 1:
E= -185.838887993987
Delta-E=
-0.000000000211 Rises=F Damp=F
DIIS: error= 4.19D-07 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -185.838887993987
IErMin= 5 ErrMin= 4.19D-07
ErrMax= 4.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.33D-12 BMatP= 2.63D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.594D-02 0.399D-01 0.201D+00 0.179D+00 0.586D+00
Coeff:
-0.594D-02 0.399D-01 0.201D+00 0.179D+00 0.586D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=4.54D-08 MaxDP=6.02D-07 DE=-2.11D-10 OVMax= 9.33D-07
Cycle 11 Pass 1 IDiag 1:
E= -185.838887993994
Delta-E=
-0.000000000007 Rises=F Damp=F
DIIS: error= 3.35D-08 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -185.838887993994
IErMin= 6 ErrMin= 3.35D-08
ErrMax= 3.35D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.38D-14 BMatP= 9.33D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.169D-02 0.697D-02 0.350D-01 0.445D-01 0.132D+00 0.783D+00
Coeff:
-0.169D-02 0.697D-02 0.350D-01 0.445D-01 0.132D+00 0.783D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=5.29D-09 MaxDP=6.85D-08 DE=-6.93D-12 OVMax= 1.03D-07
SCF Done: E(RB3LYP) = -185.838887994
A.U. after 11 cycles
NFock= 11 Conv=0.53D-08
-V/T= 2.0092
KE= 1.841494561978D+02 PE=-5.721952629208D+02 EE= 1.334160075512D+02
Leave Link 502 at Fri Oct 30 15:59:20 2015, MaxMem= 536870912 cpu:
1
.8
(Enter /apps/gaussian/g09/l701.exe)
Compute integral first derivatives.
... and contract with generalized density number 0.
R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient.
Leave Link 701 at Fri Oct 30 15:59:20 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Fri Oct 30 15:59:20 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l703.exe)
Compute integral first derivatives, UseDBF=F ICtDFT=
0.
Integral derivatives from FoFJK, PRISM(SPDF).

Calling FoFJK, ICntrl=


2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMat
S=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl=
2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf=
0 NMat= 1 IRICut=
1 DoRegI=T DoRafI=F ISym2E= 0.
FoFCou: FMM=F IPFlag=
0 FMFlag=
100000 FMFlg1=
800
NFxFlg=
0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl=
2127 IOpCl= 0 I1Cent=
0 NGrid=
0
NMat0=
1 NMatS0=
1 NMatT0=
0 NMatD0=
1 NMtDS0=
0 NMtDT
0=
0
Symmetry not used in FoFCou.
Leave Link 703 at Fri Oct 30 15:59:20 2015, MaxMem= 536870912 cpu:
0
.6
(Enter /apps/gaussian/g09/l716.exe)
Dipole
= 8.62051303D-03 1.04632262D-02 1.30716395D-03
***** Axes restored to original set *****
------------------------------------------------------------------Center
Atomic
Forces (Hartrees/Bohr)
Number
Number
X
Y
Z
------------------------------------------------------------------1
7
-0.001311303 -0.000737110 -0.000537852
2
7
0.000368645 -0.000006254
0.000607377
3
8
0.000827062
0.000759344 -0.000124592
4
1
0.000307151
0.000059198 -0.000000995
5
1
-0.000191555 -0.000075177
0.000056063
------------------------------------------------------------------Cartesian Forces: Max
0.001311303 RMS
0.000546289
Leave Link 716 at Fri Oct 30 15:59:20 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l103.exe)
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max
0.001442650 RMS
0.000617820
Search for a local minimum.
Step number 26 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
RMS Force = .61782D-03 SwitMx=.10000D-02 MixMth= 2
Mixed Optimization -- En-DIIS/RFO-DIIS
Swapping is turned off.
Update second derivatives using D2CorX and points 17 18 20 21 22
23 24 25 26
DE= -7.81D-05 DEPred=-9.31D-05 R= 8.39D-01
TightC=F SS= 1.41D+00 RLast= 2.42D-01 DXNew= 4.9635D-01 7.2681D-01
Trust test= 8.39D-01 RLast= 2.42D-01 DXMaxT set to 4.96D-01
The second derivative matrix:
R1
R2
R3
R4
A1
R1
1.28499
R2
0.09648 0.91499
R3
-0.00249 -0.00632 0.00273
R4
-0.00998 -0.06222 0.00235 0.55674
A1
-0.00530 -0.00683 0.00245 0.00359 0.00445
A2
0.03189 0.06941 -0.00963 -0.03880 -0.01723
A3
-0.00118 -0.01340 0.00429 -0.00017 0.00089
A4
0.01690 0.03208 -0.00609 -0.01374 -0.00871
A5
0.00058 0.00125 -0.00014 -0.00013 -0.00019
A2
A3
A4
A5
A2
0.31829

A3
A4
A5

-0.00989 0.02835
0.07676 -0.01655 0.18671
0.00473 -0.00096 0.00121 0.00136
ITU= 1 1 1 1 1 1 0 -1 1 1
Eigenvalues --0.00062 0.00126 0.00454 0.02703 0.15234
Eigenvalues --0.33977 0.54988 0.91043 1.31272
En-DIIS/RFO-DIIS IScMMF=
0 using points:
26 25 24 23 22
RFO step: Lambda=-6.89338481D-06.
NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 6.00D-06 SmlDif= 1.00D-05
RMS Error= 0.2965477769D-02 NUsed= 5 EDIIS=F
Point number 4 has GDIIS coefficient -1.69D+01 and has been removed
DidBck=F Rises=F RFO-DIIS coefs:
1.47679
2.68621 -4.90319
0.00000
1.74019
Iteration 1 RMS(Cart)= 0.06798579 RMS(Int)= 0.00880424
Iteration 2 RMS(Cart)= 0.00781765 RMS(Int)= 0.00001731
Iteration 3 RMS(Cart)= 0.00001981 RMS(Int)= 0.00000000
Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
ITry= 1 IFail=0 DXMaxC= 1.11D-01 DCOld= 1.00D+10 DXMaxT= 4.96D-01 DXLimC= 3.00D
+00 Rises=F
Variable
Old X
-DE/DX Delta X Delta X Delta X
New X
(Linear)
(Quad) (Total)
R1
2.14312 -0.00028 -0.00018 -0.00009 -0.00027 2.14285
R2
2.25422 -0.00088 -0.00058 0.00028 -0.00030 2.25393
R3
5.90310 0.00012 0.19398 0.02021 0.21419 6.11729
R4
1.40397 0.00017 -0.00095 0.00069 -0.00026 1.40371
A1
1.74549 -0.00017 -0.16090 -0.01995 -0.18085 1.56464
A2
3.14584 -0.00144 -0.00104 -0.00444 -0.00548 3.14037
A3
1.22363 0.00005 -0.01689 -0.00792 -0.02481 1.19882
A4
3.14603 -0.00065 0.00140 -0.00419 -0.00279 3.14324
A5
3.16846 -0.00003 -0.07824 0.05111 -0.02712 3.14134
Item
Value
Threshold Converged?
Maximum Force
0.001443
0.000450
NO
RMS
Force
0.000618
0.000300
NO
Maximum Displacement
0.111020
0.001800
NO
RMS
Displacement
0.068300
0.001200
NO
Predicted change in Energy=-3.764637D-05
Lowest energy point so far. Saving SCF results.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Leave Link 103 at Fri Oct 30 15:59:21 2015, MaxMem= 536870912 cpu:
.0
(Enter /apps/gaussian/g09/l202.exe)
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.586677
0.172057 -0.007386
2
7
0
0.935587
0.957412 -0.747197
3
8
0
0.221429 -0.655470
0.770038
4
1
0
3.376434 -0.074385
1.112019
5
1
0
2.909110 -0.532655
1.463252
--------------------------------------------------------------------Distance matrix (angstroms):
1
2
3
4
5
1 N
0.000000
2 N
1.133950 0.000000
3 O
1.192726 2.326674 0.000000
4 H
3.016047 3.237132 3.226246 0.000000
5 H
2.837797 3.316803 2.778356 0.742810 0.000000

Stoichiometry
H2N2O
Framework group C1[X(H2N2O)]
Deg. of freedom
9
Full point group
C1
NOp 1
RotChk: IX=3 Diff= 1.45D-01
Largest Abelian subgroup
C1
NOp 1
Largest concise Abelian subgroup C1
NOp 1
Standard orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.158087
0.206445
0.000628
2
7
0
1.253259 -0.087559 -0.000306
3
8
0
-0.994230
0.514276 -0.000286
4
1
0
-0.664975 -2.695125 -0.000394
5
1
0
-1.260599 -2.251282
0.000435
--------------------------------------------------------------------Rotational constants (GHZ):
31.8034570
12.3049125
8.8722135
Leave Link 202 at Fri Oct 30 15:59:21 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l301.exe)
Standard basis: 6-31G(d) (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are
49 symmetry adapted cartesian basis functions of A symmetry.
There are
49 symmetry adapted basis functions of A symmetry.
49 basis functions,
92 primitive gaussians,
49 cartesian basis functio
ns
12 alpha electrons
12 beta electrons
nuclear repulsion energy
68.7917437768 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn=
0 IRanWt=
-1 IRanGd=
0 ICorTp=0 IEmpDi=141
NAtoms=
5 NActive=
5 NUniq=
5 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.
R6Disp: Grimme-D3(BJ) Dispersion energy=
-0.0029135530 Hartrees.
Nuclear repulsion after empirical dispersion term =
68.7888302239 Hartree
s.
Leave Link 301 at Fri Oct 30 15:59:21 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l302.exe)
NPDir=0 NMtPBC=
1 NCelOv=
1 NCel=
1 NClECP=
1 NCelD=
1
NCelK=
1 NCelE2=
1 NClLst=
1 CellRange=
0.0.
One-electron integrals computed using PRISM.
NBasis=
49 RedAO= T EigKep= 1.19D-03 NBF=
49
NBsUse=
49 1.00D-06 EigRej= -1.00D+00 NBFU=
49
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn=
0 IRanWt=
-1 IRanGd=
0 AccXCQ= 0
.00D+00.
Generated NRdTot=
0 NPtTot=
0 NUsed=
0 NTot=
32
NSgBfM=
49
49
49
49
49 MxSgAt=
5 MxSgA2=
5.
Leave Link 302 at Fri Oct 30 15:59:21 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Fri Oct 30 15:59:21 2015, MaxMem= 536870912 cpu:
0

.0
(Enter /apps/gaussian/g09/l401.exe)
Initial guess from the checkpoint file: "/project/kinetics/fmutunga/vdw/Gau-73
36.chk"
B after Tr=
0.000000
0.000000
0.000000
Rot=
0.999034 -0.000033
0.000012
0.043947 Ang= -5.04 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Generating alternative initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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.
Harris En= -185.842191104023
Leave Link 401 at Fri Oct 30 15:59:21 2015, MaxMem= 536870912 cpu:
0
.2
(Enter /apps/gaussian/g09/l502.exe)
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 ints in memory in canonical form, NReq=101679235.
IVT= 100059392 IEndB= 100059392 NGot= 536870912 MDV= 436060596
LenX= 436060596 LenY= 436057754
Requested convergence on RMS density matrix=1.00D-08 within**** cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on
energy=1.00D-06.
No special actions if energy rises.
FoFCou: FMM=F IPFlag=
0 FMFlag=
0 FMFlg1=
0
NFxFlg=
0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl=
600 IOpCl= 0 I1Cent=
0 NGrid=
0
NMat0=
1 NMatS0= 1225 NMatT0=
0 NMatD0=
1 NMtDS0=
0 NMtDT
0=
0
Symmetry not used in FoFCou.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E= -185.838487050586
DIIS: error= 2.37D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -185.838487050586
IErMin= 1 ErrMin= 2.37D-03
ErrMax= 2.37D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-04 BMatP= 2.82D-04
IDIUse=3 WtCom= 9.76D-01 WtEn= 2.37D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff:
0.100D+01
Gap=
2.035 Goal= None
Shift=
0.000
GapD=
2.035 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=5.30D-04 MaxDP=4.87D-03
OVMax= 7.25D-03
Cycle

2 Pass 0 IDiag 1:

E= -185.838923632558
Delta-E=
-0.000436581972 Rises=F Damp=F
DIIS: error= 3.26D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -185.838923632558
IErMin= 2 ErrMin= 3.26D-04
ErrMax= 3.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.55D-06 BMatP= 2.82D-04
IDIUse=3 WtCom= 9.97D-01 WtEn= 3.26D-03
Coeff-Com: -0.398D-01 0.104D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff:
-0.397D-01 0.104D+01
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=1.38D-04 MaxDP=1.62D-03 DE=-4.37D-04 OVMax= 3.25D-03
Cycle 3 Pass 0 IDiag 1:
E= -185.838884594261
Delta-E=
0.000039038297 Rises=F Damp=F
DIIS: error= 1.10D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin= -185.838923632558
IErMin= 2 ErrMin= 3.26D-04
ErrMax= 1.10D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.74D-05 BMatP= 8.55D-06
IDIUse=3 WtCom= 2.32D-01 WtEn= 7.68D-01
Coeff-Com: -0.517D-01 0.792D+00 0.260D+00
Coeff-En: 0.000D+00 0.825D+00 0.175D+00
Coeff:
-0.120D-01 0.817D+00 0.195D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=8.99D-05 MaxDP=1.12D-03 DE= 3.90D-05 OVMax= 2.21D-03
Cycle 4 Pass 0 IDiag 1:
E= -185.838931220012
Delta-E=
-0.000046625751 Rises=F Damp=F
DIIS: error= 1.41D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -185.838931220012
IErMin= 4 ErrMin= 1.41D-04
ErrMax= 1.41D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.45D-07 BMatP= 8.55D-06
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.41D-03
Coeff-Com: -0.126D-01 0.138D+00-0.757D-01 0.950D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff:
-0.126D-01 0.138D+00-0.756D-01 0.950D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=1.56D-05 MaxDP=1.69D-04 DE=-4.66D-05 OVMax= 3.34D-04
Cycle 5 Pass 0 IDiag 1:
E= -185.838932028098
Delta-E=
-0.000000808086 Rises=F Damp=F
DIIS: error= 1.81D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -185.838932028098
IErMin= 5 ErrMin= 1.81D-05
ErrMax= 1.81D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-08 BMatP= 9.45D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.398D-02 0.360D-01-0.379D-01 0.398D+00 0.608D+00
Coeff:
-0.398D-02 0.360D-01-0.379D-01 0.398D+00 0.608D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=2.62D-06 MaxDP=3.68D-05 DE=-8.08D-07 OVMax= 5.25D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 6 Pass 1 IDiag 1:
E= -185.838925950767
Delta-E=
0.000006077331 Rises=F Damp=F
DIIS: error= 1.45D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -185.838925950767
IErMin= 1 ErrMin= 1.45D-05
ErrMax= 1.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-08 BMatP= 1.17D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff:
0.100D+01
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=2.62D-06 MaxDP=3.68D-05 DE= 6.08D-06 OVMax= 7.55D-05
Cycle 7 Pass 1 IDiag 1:
E= -185.838925938043
Delta-E=

0.000000012724 Rises=F Damp=F

DIIS: error= 2.75D-05 at cycle 2 NSaved= 2.


NSaved= 2 IEnMin= 1 EnMin= -185.838925950767
IErMin= 1 ErrMin= 1.45D-05
ErrMax= 2.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-08 BMatP= 1.17D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.638D+00 0.362D+00
Coeff:
0.638D+00 0.362D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=2.36D-06 MaxDP=3.43D-05 DE= 1.27D-08 OVMax= 4.81D-05
Cycle 8 Pass 1 IDiag 1:
E= -185.838925961152
Delta-E=
-0.000000023109 Rises=F Damp=F
DIIS: error= 2.40D-06 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -185.838925961152
IErMin= 3 ErrMin= 2.40D-06
ErrMax= 2.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-10 BMatP= 1.17D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.304D-01 0.794D-01 0.890D+00
Coeff:
0.304D-01 0.794D-01 0.890D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=3.61D-07 MaxDP=4.65D-06 DE=-2.31D-08 OVMax= 5.68D-06
Cycle 9 Pass 1 IDiag 1:
E= -185.838925961187
Delta-E=
-0.000000000035 Rises=F Damp=F
DIIS: error= 1.84D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -185.838925961187
IErMin= 4 ErrMin= 1.84D-06
ErrMax= 1.84D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-10 BMatP= 2.25D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.186D-02 0.442D-01 0.620D+00 0.334D+00
Coeff:
0.186D-02 0.442D-01 0.620D+00 0.334D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=2.44D-07 MaxDP=2.95D-06 DE=-3.50D-11 OVMax= 5.98D-06
Cycle 10 Pass 1 IDiag 1:
E= -185.838925961298
Delta-E=
-0.000000000112 Rises=F Damp=F
DIIS: error= 8.17D-07 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -185.838925961298
IErMin= 5 ErrMin= 8.17D-07
ErrMax= 8.17D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-11 BMatP= 1.70D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.658D-02 0.102D-01 0.203D+00 0.284D+00 0.510D+00
Coeff:
-0.658D-02 0.102D-01 0.203D+00 0.284D+00 0.510D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=8.22D-08 MaxDP=1.05D-06 DE=-1.12D-10 OVMax= 1.90D-06
Cycle 11 Pass 1 IDiag 1:
E= -185.838925961323
Delta-E=
-0.000000000024 Rises=F Damp=F
DIIS: error= 4.43D-08 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -185.838925961323
IErMin= 6 ErrMin= 4.43D-08
ErrMax= 4.43D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.59D-14 BMatP= 2.98D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.217D-02 0.169D-02 0.358D-01 0.671D-01 0.139D+00 0.758D+00
Coeff:
-0.217D-02 0.169D-02 0.358D-01 0.671D-01 0.139D+00 0.758D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=6.56D-09 MaxDP=6.04D-08 DE=-2.42D-11 OVMax= 8.02D-08
SCF Done: E(RB3LYP) = -185.838925961
A.U. after 11 cycles
NFock= 11 Conv=0.66D-08
-V/T= 2.0092
KE= 1.841509633720D+02 PE=-5.721878952626D+02 EE= 1.334091757054D+02
Leave Link 502 at Fri Oct 30 15:59:23 2015, MaxMem= 536870912 cpu:
.8
(Enter /apps/gaussian/g09/l701.exe)
Compute integral first derivatives.

... and contract with generalized density number 0.


R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient.
Leave Link 701 at Fri Oct 30 15:59:23 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Fri Oct 30 15:59:23 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l703.exe)
Compute integral first derivatives, UseDBF=F ICtDFT=
0.
Integral derivatives from FoFJK, PRISM(SPDF).
Calling FoFJK, ICntrl=
2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMat
S=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl=
2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf=
0 NMat= 1 IRICut=
1 DoRegI=T DoRafI=F ISym2E= 0.
FoFCou: FMM=F IPFlag=
0 FMFlag=
100000 FMFlg1=
800
NFxFlg=
0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl=
2127 IOpCl= 0 I1Cent=
0 NGrid=
0
NMat0=
1 NMatS0=
1 NMatT0=
0 NMatD0=
1 NMtDS0=
0 NMtDT
0=
0
Symmetry not used in FoFCou.
Leave Link 703 at Fri Oct 30 15:59:24 2015, MaxMem= 536870912 cpu:
0
.6
(Enter /apps/gaussian/g09/l716.exe)
Dipole
= 1.53344931D-02 1.33751188D-02 5.21978701D-04
***** Axes restored to original set *****
------------------------------------------------------------------Center
Atomic
Forces (Hartrees/Bohr)
Number
Number
X
Y
Z
------------------------------------------------------------------1
7
-0.000534112 -0.000176056 -0.000319216
2
7
0.000120511 -0.000001530
0.000214671
3
8
0.000295772
0.000227165
0.000015640
4
1
0.000207543
0.000141008 -0.000086369
5
1
-0.000089714 -0.000190587
0.000175275
------------------------------------------------------------------Cartesian Forces: Max
0.000534112 RMS
0.000225628
Leave Link 716 at Fri Oct 30 15:59:24 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l103.exe)
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max
0.000594868 RMS
0.000262751
Search for a local minimum.
Step number 27 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
RMS Force = .26275D-03 SwitMx=.10000D-02 MixMth= 2
Mixed Optimization -- En-DIIS/RFO-DIIS
Swapping is turned off.
Update second derivatives using D2CorX and points 24 25 26 27
DE= -3.80D-05 DEPred=-3.76D-05 R= 1.01D+00
TightC=F SS= 1.41D+00 RLast= 2.83D-01 DXNew= 8.3475D-01 8.4839D-01
Trust test= 1.01D+00 RLast= 2.83D-01 DXMaxT set to 8.35D-01
The second derivative matrix:
R1
R2
R3
R4
A1
R1
1.28399

R2
R3
R4
A1
A2
A3
A4
A5

0.09375 0.90972
-0.00209 -0.00446 0.00255
-0.00902 -0.05857 0.00256 0.55617
-0.00492 -0.00417 0.00298 0.00394 0.00550
0.02661 0.05679 -0.00737 -0.03261 -0.01380
-0.00035 -0.00983 0.00389 0.00005 0.00174
0.01418 0.02569 -0.00519 -0.01027 -0.00675
0.00042 0.00095 -0.00002 0.00005 -0.00006
A2
A3
A4
A5
A2
0.29131
A3
-0.00529 0.02754
A4
0.06249 -0.01466 0.17887
A5
0.00406 -0.00073 0.00090 0.00134
ITU= 1 1 1 1 1 1 1 0 -1 1
Eigenvalues --0.00046 0.00126 0.00595 0.02664 0.15202
Eigenvalues --0.31032 0.54908 0.90231 1.30892
En-DIIS/RFO-DIIS IScMMF=
0 using points:
27 26 25 24 23
RFO step: Lambda=-1.40535170D-06.
NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.45D-05 SmlDif= 1.00D-05
RMS Error= 0.1199686194D-02 NUsed= 5 EDIIS=F
DidBck=T Rises=F RFO-DIIS coefs:
0.77296
0.58645
0.19294 -1.28758
0.73523
Iteration 1 RMS(Cart)= 0.01882495 RMS(Int)= 0.00006596
Iteration 2 RMS(Cart)= 0.00005764 RMS(Int)= 0.00000000
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
ITry= 1 IFail=0 DXMaxC= 2.97D-02 DCOld= 1.00D+10 DXMaxT= 8.35D-01 DXLimC= 3.00D
+00 Rises=F
Variable
Old X
-DE/DX Delta X Delta X Delta X
New X
(Linear)
(Quad) (Total)
R1
2.14285 -0.00016 -0.00002 -0.00003 -0.00005 2.14280
R2
2.25393 -0.00024 -0.00034 0.00028 -0.00006 2.25386
R3
6.11729 0.00016 0.02794 0.04257 0.07051 6.18780
R4
1.40371 0.00026 -0.00025 0.00045 0.00020 1.40390
A1
1.56464 0.00013 -0.01410 -0.00210 -0.01619 1.54845
A2
3.14037 -0.00059 -0.00105 -0.00094 -0.00199 3.13837
A3
1.19882 0.00012 0.00350 -0.00977 -0.00627 1.19255
A4
3.14324 -0.00025 0.00030 -0.00117 -0.00086 3.14238
A5
3.14134 0.00000 -0.02790 0.02733 -0.00057 3.14078
Item
Value
Threshold Converged?
Maximum Force
0.000595
0.000450
NO
RMS
Force
0.000263
0.000300
YES
Maximum Displacement
0.029725
0.001800
NO
RMS
Displacement
0.018833
0.001200
NO
Predicted change in Energy=-5.380235D-06
Lowest energy point so far. Saving SCF results.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Leave Link 103 at Fri Oct 30 15:59:24 2015, MaxMem= 536870912 cpu:
.0
(Enter /apps/gaussian/g09/l202.exe)
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.578852
0.174762 -0.013184
2
7
0
0.919857
0.961033 -0.755660
3
8
0
0.223934 -0.653159
0.768543
4
1
0
3.391169 -0.080520
1.123110
5
1
0
2.915425 -0.535159
1.467917

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


1
2
3
4
5
1 N
0.000000
2 N
1.133922 0.000000
3 O
1.192693 2.326612 0.000000
4 H
3.043922 3.274445 3.238057 0.000000
5 H
2.856085 3.341434 2.783374 0.742914 0.000000
Stoichiometry
H2N2O
Framework group C1[X(H2N2O)]
Deg. of freedom
9
Full point group
C1
NOp 1
RotChk: IX=3 Diff= 5.56D-02
Largest Abelian subgroup
C1
NOp 1
Largest concise Abelian subgroup C1
NOp 1
Standard orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.167647
0.202897
0.000298
2
7
0
1.252855 -0.125889 -0.000136
3
8
0
-0.974916
0.545049 -0.000147
4
1
0
-0.786742 -2.687535 -0.000412
5
1
0
-1.357447 -2.211914
0.000457
--------------------------------------------------------------------Rotational constants (GHZ):
31.4460697
12.2862451
8.8345232
Leave Link 202 at Fri Oct 30 15:59:24 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l301.exe)
Standard basis: 6-31G(d) (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are
49 symmetry adapted cartesian basis functions of A symmetry.
There are
49 symmetry adapted basis functions of A symmetry.
49 basis functions,
92 primitive gaussians,
49 cartesian basis functio
ns
12 alpha electrons
12 beta electrons
nuclear repulsion energy
68.7448213124 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn=
0 IRanWt=
-1 IRanGd=
0 ICorTp=0 IEmpDi=141
NAtoms=
5 NActive=
5 NUniq=
5 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.
R6Disp: Grimme-D3(BJ) Dispersion energy=
-0.0028931981 Hartrees.
Nuclear repulsion after empirical dispersion term =
68.7419281142 Hartree
s.
Leave Link 301 at Fri Oct 30 15:59:24 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l302.exe)
NPDir=0 NMtPBC=
1 NCelOv=
1 NCel=
1 NClECP=
1 NCelD=
1
NCelK=
1 NCelE2=
1 NClLst=
1 CellRange=
0.0.
One-electron integrals computed using PRISM.
NBasis=
49 RedAO= T EigKep= 1.19D-03 NBF=
49
NBsUse=
49 1.00D-06 EigRej= -1.00D+00 NBFU=
49
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn=
0 IRanWt=
-1 IRanGd=
0 AccXCQ= 0
.00D+00.

Generated NRdTot=
0 NPtTot=
0 NUsed=
0 NTot=
32
NSgBfM=
49
49
49
49
49 MxSgAt=
5 MxSgA2=
5.
Leave Link 302 at Fri Oct 30 15:59:24 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Fri Oct 30 15:59:24 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l401.exe)
Initial guess from the checkpoint file: "/project/kinetics/fmutunga/vdw/Gau-73
36.chk"
B after Tr=
0.000000
0.000000
0.000000
Rot=
0.999842
0.000001
0.000000
0.017760 Ang= 2.04 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Generating alternative initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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.
Harris En= -185.842222169018
Leave Link 401 at Fri Oct 30 15:59:24 2015, MaxMem= 536870912 cpu:
0
.2
(Enter /apps/gaussian/g09/l502.exe)
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 ints in memory in canonical form, NReq=101679235.
IVT= 100059392 IEndB= 100059392 NGot= 536870912 MDV= 436060596
LenX= 436060596 LenY= 436057754
Requested convergence on RMS density matrix=1.00D-08 within**** cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on
energy=1.00D-06.
No special actions if energy rises.
FoFCou: FMM=F IPFlag=
0 FMFlag=
0 FMFlg1=
0
NFxFlg=
0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl=
600 IOpCl= 0 I1Cent=
0 NGrid=
0
NMat0=
1 NMatS0= 1225 NMatT0=
0 NMatD0=
1 NMtDS0=
0 NMtDT
0=
0
Symmetry not used in FoFCou.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E= -185.838902197486
DIIS: error= 6.96D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -185.838902197486
IErMin= 1 ErrMin= 6.96D-04
ErrMax= 6.96D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-05 BMatP= 2.25D-05
IDIUse=3 WtCom= 9.93D-01 WtEn= 6.96D-03

Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff:
0.100D+01
Gap=
2.041 Goal= None
Shift=
RMSDP=1.39D-04 MaxDP=1.37D-03

0.000
OVMax= 1.98D-03

Cycle 2 Pass 0 IDiag 1:


E= -185.838937209564
Delta-E=
-0.000035012078 Rises=F Damp=F
DIIS: error= 9.00D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -185.838937209564
IErMin= 2 ErrMin= 9.00D-05
ErrMax= 9.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-07 BMatP= 2.25D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.653D-01 0.107D+01
Coeff:
-0.653D-01 0.107D+01
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=1.33D-05 MaxDP=1.20D-04 DE=-3.50D-05 OVMax= 2.43D-04
Cycle 3 Pass 0 IDiag 1:
E= -185.838937492153
Delta-E=
-0.000000282590 Rises=F Damp=F
DIIS: error= 3.80D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -185.838937492153
IErMin= 3 ErrMin= 3.80D-05
ErrMax= 3.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-07 BMatP= 3.11D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.275D-01 0.400D+00 0.628D+00
Coeff:
-0.275D-01 0.400D+00 0.628D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=9.70D-06 MaxDP=1.32D-04 DE=-2.83D-07 OVMax= 2.25D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 4 Pass 1 IDiag 1:
E= -185.838932100984
Delta-E=
0.000005391169 Rises=F Damp=F
DIIS: error= 6.05D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -185.838932100984
IErMin= 1 ErrMin= 6.05D-05
ErrMax= 6.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-07 BMatP= 2.09D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff:
0.100D+01
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=9.70D-06 MaxDP=1.32D-04 DE= 5.39D-06 OVMax= 6.34D-04
Cycle 5 Pass 1 IDiag 1:
E= -185.838930400561
Delta-E=
0.000001700423 Rises=F Damp=F
DIIS: error= 2.08D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 1 EnMin= -185.838932100984
IErMin= 1 ErrMin= 6.05D-05
ErrMax= 2.08D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-06 BMatP= 2.09D-07
IDIUse=3 WtCom= 4.09D-01 WtEn= 5.91D-01
Coeff-Com: 0.769D+00 0.231D+00
Coeff-En: 0.849D+00 0.151D+00
Coeff:
0.816D+00 0.184D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=1.60D-05 MaxDP=2.16D-04 DE= 1.70D-06 OVMax= 3.97D-04
Cycle 6 Pass 1 IDiag 1:
E= -185.838932199756
Delta-E=
-0.000001799195 Rises=F Damp=F
DIIS: error= 3.83D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -185.838932199756
IErMin= 3 ErrMin= 3.83D-05
ErrMax= 3.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.36D-08 BMatP= 2.09D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.452D+00 0.332D-01 0.515D+00
Coeff:
0.452D+00 0.332D-01 0.515D+00

Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=3.87D-06 MaxDP=5.77D-05 DE=-1.80D-06 OVMax= 9.06D-05
Cycle 7 Pass 1 IDiag 1:
E= -185.838932275847
Delta-E=
-0.000000076092 Rises=F Damp=F
DIIS: error= 2.34D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -185.838932275847
IErMin= 4 ErrMin= 2.34D-06
ErrMax= 2.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-10 BMatP= 9.36D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.551D-04-0.476D-01 0.233D+00 0.815D+00
Coeff:
-0.551D-04-0.476D-01 0.233D+00 0.815D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=2.79D-07 MaxDP=3.32D-06 DE=-7.61D-08 OVMax= 4.48D-06
Cycle 8 Pass 1 IDiag 1:
E= -185.838932276091
Delta-E=
-0.000000000244 Rises=F Damp=F
DIIS: error= 2.34D-07 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -185.838932276091
IErMin= 5 ErrMin= 2.34D-07
ErrMax= 2.34D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.62D-12 BMatP= 3.42D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.569D-02-0.135D-01 0.583D-01 0.238D+00 0.723D+00
Coeff:
-0.569D-02-0.135D-01 0.583D-01 0.238D+00 0.723D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=4.57D-08 MaxDP=3.48D-07 DE=-2.44D-10 OVMax= 6.01D-07
Cycle 9 Pass 1 IDiag 1:
E= -185.838932276096
Delta-E=
-0.000000000004 Rises=F Damp=F
DIIS: error= 4.91D-08 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -185.838932276096
IErMin= 6 ErrMin= 4.91D-08
ErrMax= 4.91D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-13 BMatP= 3.62D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.178D-02-0.238D-02 0.928D-02 0.386D-01 0.201D+00 0.755D+00
Coeff:
-0.178D-02-0.238D-02 0.928D-02 0.386D-01 0.201D+00 0.755D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=7.07D-09 MaxDP=6.96D-08 DE=-4.49D-12 OVMax= 9.16D-08
SCF Done: E(RB3LYP) = -185.838932276
A.U. after
9 cycles
NFock= 9 Conv=0.71D-08
-V/T= 2.0092
KE= 1.841508614892D+02 PE=-5.720941955464D+02 EE= 1.333624736669D+02
Leave Link 502 at Fri Oct 30 15:59:26 2015, MaxMem= 536870912 cpu:
1
.7
(Enter /apps/gaussian/g09/l701.exe)
Compute integral first derivatives.
... and contract with generalized density number 0.
R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient.
Leave Link 701 at Fri Oct 30 15:59:26 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Fri Oct 30 15:59:26 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l703.exe)
Compute integral first derivatives, UseDBF=F ICtDFT=
0.
Integral derivatives from FoFJK, PRISM(SPDF).
Calling FoFJK, ICntrl=
2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMat
S=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl=
2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf=
0 NMat= 1 IRICut=
1 DoRegI=T DoRafI=F ISym2E= 0.
FoFCou: FMM=F IPFlag=
0 FMFlag=
100000 FMFlg1=
800
NFxFlg=
0 DoJE=F BraDBF=F KetDBF=F FulRan=T

wScrn= 0.000000 ICntrl=


2127 IOpCl= 0 I1Cent=
0 NGrid=
0
NMat0=
1 NMatS0=
1 NMatT0=
0 NMatD0=
1 NMtDS0=
0 NMtDT
0=
0
Symmetry not used in FoFCou.
Leave Link 703 at Fri Oct 30 15:59:27 2015, MaxMem= 536870912 cpu:
.6
(Enter /apps/gaussian/g09/l716.exe)
Dipole
= 1.60053127D-02 1.34415313D-02 2.49561849D-04
***** Axes restored to original set *****
------------------------------------------------------------------Center
Atomic
Forces (Hartrees/Bohr)
Number
Number
X
Y
Z
------------------------------------------------------------------1
7
-0.000211614 -0.000129154 -0.000089775
2
7
0.000034600
0.000027508
0.000064378
3
8
0.000126204
0.000125382 -0.000015330
4
1
0.000147637
0.000107745 -0.000068912
5
1
-0.000096827 -0.000131482
0.000109640
------------------------------------------------------------------Cartesian Forces: Max
0.000211614 RMS
0.000110857
Leave Link 716 at Fri Oct 30 15:59:27 2015, MaxMem= 536870912 cpu:
.0
(Enter /apps/gaussian/g09/l103.exe)
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max
0.000233027 RMS
0.000121944
Search for a local minimum.
Step number 28 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
RMS Force = .12194D-03 SwitMx=.10000D-02 MixMth= 2
Mixed Optimization -- En-DIIS/RFO-DIIS
Swapping is turned off.
Update second derivatives using D2CorX and points 25 26 27 28
DE= -6.31D-06 DEPred=-5.38D-06 R= 1.17D+00
TightC=F SS= 1.41D+00 RLast= 7.27D-02 DXNew= 1.4039D+00 2.1796D-01
Trust test= 1.17D+00 RLast= 7.27D-02 DXMaxT set to 8.35D-01
The second derivative matrix:
R1
R2
R3
R4
A1
R1
1.28182
R2
0.08645 0.89086
R3
-0.00101 -0.00047 0.00210
R4
-0.00329 -0.04586 -0.00093 0.54787
A1
-0.00339 0.00022 0.00219 0.00055 0.00454
A2
0.01313 0.01953 0.00011 -0.00604 -0.00514
A3
-0.00030 -0.00750 0.00424 -0.00278 0.00155
A4
0.00643 0.00620 -0.00067 0.00284 -0.00197
A5
0.00027 0.00053 0.00005 0.00034 0.00002
A2
A3
A4
A5
A2
0.21911
A3
-0.00148 0.02895
A4
0.02378 -0.01154 0.15893
A5
0.00322 -0.00071 0.00045 0.00133
ITU= 1 1 1 1 1 1 1 1 0 -1
Eigenvalues --0.00045 0.00126 0.00526 0.02865 0.15149
Eigenvalues --0.22688 0.54185 0.87902 1.30063
En-DIIS/RFO-DIIS IScMMF=
0 using points:
28 27 26 25 24

RFO step: Lambda=-3.57275878D-07.


NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.99D-05 SmlDif= 1.00D-05
RMS Error= 0.7395605661D-03 NUsed= 5 EDIIS=F
DidBck=F Rises=F RFO-DIIS coefs:
2.06233 -0.98926 -0.13422
0.30924
-0.24809
Iteration 1 RMS(Cart)= 0.02368693 RMS(Int)= 0.00030038
Iteration 2 RMS(Cart)= 0.00023597 RMS(Int)= 0.00000001
Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000
ITry= 1 IFail=0 DXMaxC= 3.86D-02 DCOld= 1.00D+10 DXMaxT= 8.35D-01 DXLimC= 3.00D
+00 Rises=F
Variable
Old X
-DE/DX Delta X Delta X Delta X
New X
(Linear)
(Quad) (Total)
R1
2.14280 -0.00004 -0.00007 0.00006 -0.00001 2.14279
R2
2.25386 -0.00014 0.00004 -0.00009 -0.00005 2.25381
R3
6.18780 0.00007 0.09121 0.00160 0.09281 6.28062
R4
1.40390 0.00019 0.00016 0.00026 0.00042 1.40432
A1
1.54845 0.00005 -0.03602 0.00026 -0.03576 1.51269
A2
3.13837 -0.00023 -0.00135 0.00034 -0.00101 3.13736
A3
1.19255 0.00002 -0.01124 -0.00092 -0.01216 1.18039
A4
3.14238 -0.00012 -0.00052 -0.00032 -0.00084 3.14153
A5
3.14078 0.00000 0.00379 -0.00536 -0.00157 3.13920
Item
Value
Threshold Converged?
Maximum Force
0.000233
0.000450
YES
RMS
Force
0.000122
0.000300
YES
Maximum Displacement
0.038609
0.001800
NO
RMS
Displacement
0.023697
0.001200
NO
Predicted change in Energy=-2.297378D-06
Lowest energy point so far. Saving SCF results.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Leave Link 103 at Fri Oct 30 15:59:27 2015, MaxMem= 536870912 cpu:
.0
(Enter /apps/gaussian/g09/l202.exe)
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.572329
0.177964 -0.019117
2
7
0
0.899426
0.965566 -0.766418
3
8
0
0.232990 -0.650676
0.768701
4
1
0
3.409713 -0.090245
1.138777
5
1
0
2.914779 -0.535651
1.468783
--------------------------------------------------------------------Distance matrix (angstroms):
1
2
3
4
5
1 N
0.000000
2 N
1.133917 0.000000
3 O
1.192666 2.326578 0.000000
4 H
3.076265 3.323559 3.246939 0.000000
5 H
2.865339 3.363246 2.774048 0.743135 0.000000
Stoichiometry
H2N2O
Framework group C1[X(H2N2O)]
Deg. of freedom
9
Full point group
C1
NOp 1
RotChk: IX=3 Diff= 7.25D-02
Largest Abelian subgroup
C1
NOp 1
Largest concise Abelian subgroup C1
NOp 1
Standard orientation:
---------------------------------------------------------------------

Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.179605
0.196523 -0.000026
2
7
0
1.251439 -0.173529
0.000042
3
8
0
-0.949398
0.580978 -0.000026
4
1
0
-0.947159 -2.665960 -0.000757
5
1
0
-1.474966 -2.142828
0.000846
--------------------------------------------------------------------Rotational constants (GHZ):
31.2207924
12.2546322
8.8003591
Leave Link 202 at Fri Oct 30 15:59:27 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l301.exe)
Standard basis: 6-31G(d) (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are
49 symmetry adapted cartesian basis functions of A symmetry.
There are
49 symmetry adapted basis functions of A symmetry.
49 basis functions,
92 primitive gaussians,
49 cartesian basis functio
ns
12 alpha electrons
12 beta electrons
nuclear repulsion energy
68.7061046198 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn=
0 IRanWt=
-1 IRanGd=
0 ICorTp=0 IEmpDi=141
NAtoms=
5 NActive=
5 NUniq=
5 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.
R6Disp: Grimme-D3(BJ) Dispersion energy=
-0.0028743769 Hartrees.
Nuclear repulsion after empirical dispersion term =
68.7032302429 Hartree
s.
Leave Link 301 at Fri Oct 30 15:59:27 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l302.exe)
NPDir=0 NMtPBC=
1 NCelOv=
1 NCel=
1 NClECP=
1 NCelD=
1
NCelK=
1 NCelE2=
1 NClLst=
1 CellRange=
0.0.
One-electron integrals computed using PRISM.
NBasis=
49 RedAO= T EigKep= 1.19D-03 NBF=
49
NBsUse=
49 1.00D-06 EigRej= -1.00D+00 NBFU=
49
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn=
0 IRanWt=
-1 IRanGd=
0 AccXCQ= 0
.00D+00.
Generated NRdTot=
0 NPtTot=
0 NUsed=
0 NTot=
32
NSgBfM=
49
49
49
49
49 MxSgAt=
5 MxSgA2=
5.
Leave Link 302 at Fri Oct 30 15:59:27 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Fri Oct 30 15:59:27 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l401.exe)
Initial guess from the checkpoint file: "/project/kinetics/fmutunga/vdw/Gau-73
36.chk"
B after Tr=
0.000000
0.000000
0.000000
Rot=
0.999745
0.000001 -0.000001
0.022586 Ang= 2.59 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Generating alternative initial guess.

ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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.
Harris En= -185.842235393004
Leave Link 401 at Fri Oct 30 15:59:28 2015, MaxMem= 536870912 cpu:
0
.2
(Enter /apps/gaussian/g09/l502.exe)
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 ints in memory in canonical form, NReq=101679235.
IVT= 100059392 IEndB= 100059392 NGot= 536870912 MDV= 436060596
LenX= 436060596 LenY= 436057754
Requested convergence on RMS density matrix=1.00D-08 within**** cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on
energy=1.00D-06.
No special actions if energy rises.
FoFCou: FMM=F IPFlag=
0 FMFlag=
0 FMFlg1=
0
NFxFlg=
0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl=
600 IOpCl= 0 I1Cent=
0 NGrid=
0
NMat0=
1 NMatS0= 1225 NMatT0=
0 NMatD0=
1 NMtDS0=
0 NMtDT
0=
0
Symmetry not used in FoFCou.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E= -185.838846509573
DIIS: error= 1.07D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -185.838846509573
IErMin= 1 ErrMin= 1.07D-03
ErrMax= 1.07D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.67D-05 BMatP= 5.67D-05
IDIUse=3 WtCom= 9.89D-01 WtEn= 1.07D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff:
0.100D+01
Gap=
2.049 Goal= None
Shift=
0.000
GapD=
2.049 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=2.24D-04 MaxDP=1.94D-03
OVMax= 3.34D-03
Cycle 2 Pass 0 IDiag 1:
E= -185.838934044165
Delta-E=
-0.000087534592 Rises=F Damp=F
DIIS: error= 1.12D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -185.838934044165
IErMin= 2 ErrMin= 1.12D-04
ErrMax= 1.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.89D-07 BMatP= 5.67D-05
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.12D-03
Coeff-Com: -0.640D-01 0.106D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff:
-0.640D-01 0.106D+01
Gap=
0.323 Goal= None
Shift=
0.000

RMSDP=2.90D-05 MaxDP=2.70D-04 DE=-8.75D-05 OVMax= 5.40D-04


Cycle 3 Pass 0 IDiag 1:
E= -185.838933701365
Delta-E=
0.000000342799 Rises=F Damp=F
DIIS: error= 1.80D-04 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin= -185.838934044165
IErMin= 2 ErrMin= 1.12D-04
ErrMax= 1.80D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-06 BMatP= 8.89D-07
IDIUse=3 WtCom= 4.27D-01 WtEn= 5.73D-01
Coeff-Com: -0.458D-01 0.679D+00 0.367D+00
Coeff-En: 0.000D+00 0.603D+00 0.397D+00
Coeff:
-0.195D-01 0.635D+00 0.384D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=2.90D-05 MaxDP=3.67D-04 DE= 3.43D-07 OVMax= 7.13D-04
Cycle 4 Pass 0 IDiag 1:
E= -185.838934385838
Delta-E=
-0.000000684473 Rises=F Damp=F
DIIS: error= 1.29D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -185.838934385838
IErMin= 2 ErrMin= 1.12D-04
ErrMax= 1.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.01D-07 BMatP= 8.89D-07
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.29D-03
Coeff-Com: -0.118D-01 0.151D+00 0.381D+00 0.480D+00
Coeff-En: 0.000D+00 0.000D+00 0.384D+00 0.616D+00
Coeff:
-0.117D-01 0.151D+00 0.381D+00 0.480D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=1.24D-05 MaxDP=1.57D-04 DE=-6.84D-07 OVMax= 3.00D-04
Cycle 5 Pass 0 IDiag 1:
E= -185.838935051781
Delta-E=
-0.000000665943 Rises=F Damp=F
DIIS: error= 2.73D-06 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -185.838935051781
IErMin= 5 ErrMin= 2.73D-06
ErrMax= 2.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.84D-10 BMatP= 8.01D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.487D-03-0.143D-01 0.277D-01 0.517D-01 0.934D+00
Coeff:
0.487D-03-0.143D-01 0.277D-01 0.517D-01 0.934D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=5.04D-07 MaxDP=6.84D-06 DE=-6.66D-07 OVMax= 6.89D-06
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 6 Pass 1 IDiag 1:
E= -185.838934273986
Delta-E=
0.000000777795 Rises=F Damp=F
DIIS: error= 7.88D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -185.838934273986
IErMin= 1 ErrMin= 7.88D-06
ErrMax= 7.88D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.57D-09 BMatP= 3.57D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff:
0.100D+01
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=5.04D-07 MaxDP=6.84D-06 DE= 7.78D-07 OVMax= 2.16D-05
Cycle 7 Pass 1 IDiag 1:
E= -185.838934277609
Delta-E=
-0.000000003623 Rises=F Damp=F
DIIS: error= 4.00D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -185.838934277609
IErMin= 2 ErrMin= 4.00D-06
ErrMax= 4.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.06D-10 BMatP= 3.57D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.186D+00 0.814D+00
Coeff:
0.186D+00 0.814D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=7.12D-07 MaxDP=1.30D-05 DE=-3.62D-09 OVMax= 1.47D-05

Cycle 8 Pass 1 IDiag 1:


E= -185.838934277082
Delta-E=
0.000000000528 Rises=F Damp=F
DIIS: error= 5.94D-06 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin= -185.838934277609
IErMin= 2 ErrMin= 4.00D-06
ErrMax= 5.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-09 BMatP= 6.06D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.334D-02 0.601D+00 0.396D+00
Coeff:
0.334D-02 0.601D+00 0.396D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=5.21D-07 MaxDP=7.67D-06 DE= 5.28D-10 OVMax= 1.05D-05
Cycle 9 Pass 1 IDiag 1:
E= -185.838934277964
Delta-E=
-0.000000000882 Rises=F Damp=F
DIIS: error= 1.74D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -185.838934277964
IErMin= 4 ErrMin= 1.74D-06
ErrMax= 1.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-10 BMatP= 6.06D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.103D-01 0.379D+00 0.290D+00 0.341D+00
Coeff:
-0.103D-01 0.379D+00 0.290D+00 0.341D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=2.16D-07 MaxDP=2.53D-06 DE=-8.82D-10 OVMax= 5.19D-06
Cycle 10 Pass 1 IDiag 1:
E= -185.838934278075
Delta-E=
-0.000000000111 Rises=F Damp=F
DIIS: error= 5.71D-07 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -185.838934278075
IErMin= 5 ErrMin= 5.71D-07
ErrMax= 5.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-11 BMatP= 1.47D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.624D-02 0.150D+00 0.129D+00 0.259D+00 0.469D+00
Coeff:
-0.624D-02 0.150D+00 0.129D+00 0.259D+00 0.469D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=6.42D-08 MaxDP=9.64D-07 DE=-1.11D-10 OVMax= 1.26D-06
Cycle 11 Pass 1 IDiag 1:
E= -185.838934278089
Delta-E=
-0.000000000014 Rises=F Damp=F
DIIS: error= 2.98D-08 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -185.838934278089
IErMin= 6 ErrMin= 2.98D-08
ErrMax= 2.98D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.35D-14 BMatP= 1.78D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.125D-02 0.189D-01 0.184D-01 0.475D-01 0.101D+00 0.815D+00
Coeff:
-0.125D-02 0.189D-01 0.184D-01 0.475D-01 0.101D+00 0.815D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=5.26D-09 MaxDP=6.08D-08 DE=-1.39D-11 OVMax= 8.52D-08
SCF Done: E(RB3LYP) = -185.838934278
A.U. after 11 cycles
NFock= 11 Conv=0.53D-08
-V/T= 2.0092
KE= 1.841506366044D+02 PE=-5.720159597298D+02 EE= 1.333231586044D+02
Leave Link 502 at Fri Oct 30 15:59:30 2015, MaxMem= 536870912 cpu:
1
.8
(Enter /apps/gaussian/g09/l701.exe)
Compute integral first derivatives.
... and contract with generalized density number 0.
R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient.
Leave Link 701 at Fri Oct 30 15:59:30 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Fri Oct 30 15:59:30 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l703.exe)

Compute integral first derivatives, UseDBF=F ICtDFT=


0.
Integral derivatives from FoFJK, PRISM(SPDF).
Calling FoFJK, ICntrl=
2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMat
S=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl=
2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf=
0 NMat= 1 IRICut=
1 DoRegI=T DoRafI=F ISym2E= 0.
FoFCou: FMM=F IPFlag=
0 FMFlag=
100000 FMFlg1=
800
NFxFlg=
0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl=
2127 IOpCl= 0 I1Cent=
0 NGrid=
0
NMat0=
1 NMatS0=
1 NMatT0=
0 NMatD0=
1 NMtDS0=
0 NMtDT
0=
0
Symmetry not used in FoFCou.
Leave Link 703 at Fri Oct 30 15:59:31 2015, MaxMem= 536870912 cpu:
0
.6
(Enter /apps/gaussian/g09/l716.exe)
Dipole
= 1.74373739D-02 1.35737198D-02-1.39736738D-05
***** Axes restored to original set *****
------------------------------------------------------------------Center
Atomic
Forces (Hartrees/Bohr)
Number
Number
X
Y
Z
------------------------------------------------------------------1
7
-0.000009440
0.000007359
0.000001424
2
7
-0.000013225 -0.000007938 -0.000002766
3
8
0.000004786
0.000008372 -0.000012085
4
1
0.000025944
0.000022725 -0.000012940
5
1
-0.000008064 -0.000030519
0.000026368
------------------------------------------------------------------Cartesian Forces: Max
0.000030519 RMS
0.000015660
Leave Link 716 at Fri Oct 30 15:59:31 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l103.exe)
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max
0.000035973 RMS
0.000020466
Search for a local minimum.
Step number 29 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
RMS Force = .20466D-04 SwitMx=.10000D-02 MixMth= 2
Mixed Optimization -- En-DIIS/RFO-DIIS
Swapping is turned off.
Update second derivatives using D2CorX and points 26 27 28 29
DE= -2.00D-06 DEPred=-2.30D-06 R= 8.71D-01
TightC=F SS= 1.41D+00 RLast= 1.00D-01 DXNew= 1.4039D+00 3.0067D-01
Trust test= 8.71D-01 RLast= 1.00D-01 DXMaxT set to 8.35D-01
The second derivative matrix:
R1
R2
R3
R4
A1
R1
1.28234
R2
0.08803 0.89673
R3
-0.00114 -0.00073 0.00181
R4
-0.00385 -0.04780 -0.00151 0.54621
A1
-0.00330 0.00093 0.00200 -0.00073 0.00415
A2
0.01678 0.03154 -0.00132 -0.01102 -0.00426
A3
-0.00044 -0.00753 0.00433 -0.00262 0.00176
A4
0.00827 0.01245 -0.00144 0.00049 -0.00125
A5
0.00037 0.00088 -0.00004 0.00005 -0.00001
A2
A3
A4
A5

A2
A3
A4
A5

0.24454
-0.00217 0.02913
0.03652 -0.01186 0.16518
0.00388 -0.00072 0.00078 0.00134
ITU= 1 1 1 1 1 1 1 1 1 0
Eigenvalues --0.00034 0.00125 0.00471 0.02885 0.15174
Eigenvalues --0.25691 0.53991 0.88532 1.30239
En-DIIS/RFO-DIIS IScMMF=
0 using points:
29 28 27 26 25
RFO step: Lambda=-1.80777824D-08.
NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 7.81D-05 SmlDif= 1.00D-05
RMS Error= 0.2124523681D-03 NUsed= 5 EDIIS=F
DidBck=F Rises=F RFO-DIIS coefs:
1.34622 -0.34578 -0.09323
0.12922
-0.03644
Iteration 1 RMS(Cart)= 0.00570463 RMS(Int)= 0.00000371
Iteration 2 RMS(Cart)= 0.00000371 RMS(Int)= 0.00000000
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
ITry= 1 IFail=0 DXMaxC= 9.24D-03 DCOld= 1.00D+10 DXMaxT= 8.35D-01 DXLimC= 3.00D
+00 Rises=F
Variable
Old X
-DE/DX Delta X Delta X Delta X
New X
(Linear)
(Quad) (Total)
R1
2.14279 -0.00002 0.00001 -0.00001 0.00000 2.14279
R2
2.25381 -0.00002 -0.00001 -0.00001 -0.00002 2.25379
R3
6.28062 0.00002 0.01904 0.00061 0.01965 6.30027
R4
1.40432 0.00004 0.00014 -0.00003 0.00012 1.40444
A1
1.51269 0.00003 -0.00100 -0.00044 -0.00144 1.51125
A2
3.13736 0.00000 0.00004 0.00002 0.00007 3.13743
A3
1.18039 0.00002 -0.00232 -0.00001 -0.00233 1.17806
A4
3.14153 0.00001 -0.00004 0.00006 0.00002 3.14155
A5
3.13920 0.00000 0.00019 0.00220 0.00239 3.14160
Item
Value
Threshold Converged?
Maximum Force
0.000036
0.000450
YES
RMS
Force
0.000020
0.000300
YES
Maximum Displacement
0.009244
0.001800
NO
RMS
Displacement
0.005706
0.001200
NO
Predicted change in Energy=-2.011835D-07
Lowest energy point so far. Saving SCF results.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Leave Link 103 at Fri Oct 30 15:59:31 2015, MaxMem= 536870912 cpu:
.0
(Enter /apps/gaussian/g09/l202.exe)
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.570169
0.178946 -0.020789
2
7
0
0.894535
0.966546 -0.769282
3
8
0
0.233639 -0.649688
0.768223
4
1
0
3.413087 -0.091316
1.142025
5
1
0
2.917806 -0.537531
1.470549
--------------------------------------------------------------------Distance matrix (angstroms):
1
2
3
4
5
1 N
0.000000
2 N
1.133917 0.000000
3 O
1.192655 2.326568 0.000000
4 H
3.083401 3.333958 3.249677 0.000000
5 H
2.872077 3.372347 2.776795 0.743196 0.000000
Stoichiometry
H2N2O

Framework group C1[X(H2N2O)]


Deg. of freedom
9
Full point group
C1
NOp 1
RotChk: IX=1 Diff= 1.65D-02
Largest Abelian subgroup
C1
NOp 1
Largest concise Abelian subgroup C1
NOp 1
Standard orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.182343
0.194992 -0.000016
2
7
0
1.250784 -0.184747
0.000008
3
8
0
-0.943096
0.589725
0.000007
4
1
0
-0.983013 -2.659707
0.000009
5
1
0
-1.504114 -2.129807 -0.000010
--------------------------------------------------------------------Rotational constants (GHZ):
31.1241171
12.2468162
8.7886359
Leave Link 202 at Fri Oct 30 15:59:31 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l301.exe)
Standard basis: 6-31G(d) (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are
49 symmetry adapted cartesian basis functions of A symmetry.
There are
49 symmetry adapted basis functions of A symmetry.
49 basis functions,
92 primitive gaussians,
49 cartesian basis functio
ns
12 alpha electrons
12 beta electrons
nuclear repulsion energy
68.6914346140 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn=
0 IRanWt=
-1 IRanGd=
0 ICorTp=0 IEmpDi=141
NAtoms=
5 NActive=
5 NUniq=
5 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.
R6Disp: Grimme-D3(BJ) Dispersion energy=
-0.0028681877 Hartrees.
Nuclear repulsion after empirical dispersion term =
68.6885664262 Hartree
s.
Leave Link 301 at Fri Oct 30 15:59:31 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l302.exe)
NPDir=0 NMtPBC=
1 NCelOv=
1 NCel=
1 NClECP=
1 NCelD=
1
NCelK=
1 NCelE2=
1 NClLst=
1 CellRange=
0.0.
One-electron integrals computed using PRISM.
NBasis=
49 RedAO= T EigKep= 1.19D-03 NBF=
49
NBsUse=
49 1.00D-06 EigRej= -1.00D+00 NBFU=
49
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn=
0 IRanWt=
-1 IRanGd=
0 AccXCQ= 0
.00D+00.
Generated NRdTot=
0 NPtTot=
0 NUsed=
0 NTot=
32
NSgBfM=
49
49
49
49
49 MxSgAt=
5 MxSgA2=
5.
Leave Link 302 at Fri Oct 30 15:59:31 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Fri Oct 30 15:59:31 2015, MaxMem= 536870912 cpu:
0
.0

(Enter /apps/gaussian/g09/l401.exe)
Initial guess from the checkpoint file: "/project/kinetics/fmutunga/vdw/Gau-73
36.chk"
B after Tr=
0.000000
0.000000
0.000000
Rot=
0.999986
0.000000
0.000000
0.005272 Ang= 0.60 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Leave Link 401 at Fri Oct 30 15:59:31 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l502.exe)
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 ints in memory in canonical form, NReq=101679235.
IVT= 100059392 IEndB= 100059392 NGot= 536870912 MDV= 436060596
LenX= 436060596 LenY= 436057754
Requested convergence on RMS density matrix=1.00D-08 within**** cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on
energy=1.00D-06.
No special actions if energy rises.
FoFCou: FMM=F IPFlag=
0 FMFlag=
0 FMFlg1=
0
NFxFlg=
0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl=
600 IOpCl= 0 I1Cent=
0 NGrid=
0
NMat0=
1 NMatS0= 1225 NMatT0=
0 NMatD0=
1 NMtDS0=
0 NMtDT
0=
0
Symmetry not used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -185.838930970110
DIIS: error= 2.06D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -185.838930970110
IErMin= 1 ErrMin= 2.06D-04
ErrMax= 2.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-06 BMatP= 2.21D-06
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.06D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff:
0.100D+01
Gap=
2.051 Goal= None
Shift=
0.000
RMSDP=4.59D-05 MaxDP=4.28D-04
OVMax= 6.73D-04
Cycle 2 Pass 1 IDiag 1:
E= -185.838934377342
Delta-E=
-0.000003407232 Rises=F Damp=F
DIIS: error= 2.63D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -185.838934377342
IErMin= 2 ErrMin= 2.63D-05
ErrMax= 2.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-08 BMatP= 2.21D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.689D-01 0.107D+01
Coeff:
-0.689D-01 0.107D+01
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=4.18D-06 MaxDP=3.57D-05 DE=-3.41D-06 OVMax= 8.25D-05
Cycle 3 Pass 1 IDiag 1:
E= -185.838934406784
Delta-E=
-0.000000029442 Rises=F Damp=F
DIIS: error= 1.03D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -185.838934406784
IErMin= 3 ErrMin= 1.03D-05
ErrMax= 1.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.58D-09 BMatP= 2.90D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.245D-01 0.354D+00 0.671D+00
Coeff:
-0.245D-01 0.354D+00 0.671D+00
Gap=
0.323 Goal= None
Shift=
0.000

RMSDP=2.84D-06 MaxDP=3.42D-05 DE=-2.94D-08 OVMax= 6.40D-05


Cycle 4 Pass 1 IDiag 1:
E= -185.838934399584
Delta-E=
0.000000007200 Rises=F Damp=F
DIIS: error= 1.85D-05 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 3 EnMin= -185.838934406784
IErMin= 3 ErrMin= 1.03D-05
ErrMax= 1.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-08 BMatP= 6.58D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.117D-01 0.163D+00 0.557D+00 0.292D+00
Coeff:
-0.117D-01 0.163D+00 0.557D+00 0.292D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=1.84D-06 MaxDP=2.26D-05 DE= 7.20D-09 OVMax= 4.44D-05
Cycle 5 Pass 1 IDiag 1:
E= -185.838934412252
Delta-E=
-0.000000012667 Rises=F Damp=F
DIIS: error= 2.84D-06 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -185.838934412252
IErMin= 5 ErrMin= 2.84D-06
ErrMax= 2.84D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-10 BMatP= 6.58D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.496D-02 0.662D-01 0.296D+00 0.180D+00 0.463D+00
Coeff:
-0.496D-02 0.662D-01 0.296D+00 0.180D+00 0.463D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=2.83D-07 MaxDP=4.73D-06 DE=-1.27D-08 OVMax= 5.54D-06
Cycle 6 Pass 1 IDiag 1:
E= -185.838934412468
Delta-E=
-0.000000000216 Rises=F Damp=F
DIIS: error= 1.08D-06 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -185.838934412468
IErMin= 6 ErrMin= 1.08D-06
ErrMax= 1.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.13D-11 BMatP= 3.29D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.562D-03-0.122D-01 0.237D-01 0.274D-01 0.303D+00 0.658D+00
Coeff:
0.562D-03-0.122D-01 0.237D-01 0.274D-01 0.303D+00 0.658D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=9.08D-08 MaxDP=1.20D-06 DE=-2.16D-10 OVMax= 1.64D-06
Cycle 7 Pass 1 IDiag 1:
E= -185.838934412506
Delta-E=
-0.000000000038 Rises=F Damp=F
DIIS: error= 6.41D-08 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -185.838934412506
IErMin= 7 ErrMin= 6.41D-08
ErrMax= 6.41D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-13 BMatP= 5.13D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.276D-03-0.503D-02 0.130D-02 0.489D-02 0.798D-01 0.189D+00
Coeff-Com: 0.730D+00
Coeff:
0.276D-03-0.503D-02 0.130D-02 0.489D-02 0.798D-01 0.189D+00
Coeff:
0.730D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=1.24D-08 MaxDP=1.06D-07 DE=-3.77D-11 OVMax= 1.63D-07
Cycle 8 Pass 1 IDiag 1:
E= -185.838934412506
Delta-E=
0.000000000000 Rises=F Damp=F
DIIS: error= 1.16D-08 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -185.838934412506
IErMin= 8 ErrMin= 1.16D-08
ErrMax= 1.16D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.98D-15 BMatP= 2.71D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.354D-05 0.560D-04-0.832D-03-0.857D-03-0.548D-02-0.932D-02
Coeff-Com: 0.132D+00 0.885D+00
Coeff:
0.354D-05 0.560D-04-0.832D-03-0.857D-03-0.548D-02-0.932D-02
Coeff:
0.132D+00 0.885D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=2.66D-09 MaxDP=2.63D-08 DE=-1.71D-13 OVMax= 3.27D-08

SCF Done: E(RB3LYP) = -185.838934413


A.U. after
8 cycles
NFock= 8 Conv=0.27D-08
-V/T= 2.0092
KE= 1.841505382034D+02 PE=-5.719867015036D+02 EE= 1.333086624614D+02
Leave Link 502 at Fri Oct 30 15:59:33 2015, MaxMem= 536870912 cpu:
1
.8
(Enter /apps/gaussian/g09/l701.exe)
Compute integral first derivatives.
... and contract with generalized density number 0.
R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient.
Leave Link 701 at Fri Oct 30 15:59:33 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Fri Oct 30 15:59:33 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l703.exe)
Compute integral first derivatives, UseDBF=F ICtDFT=
0.
Integral derivatives from FoFJK, PRISM(SPDF).
Calling FoFJK, ICntrl=
2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMat
S=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl=
2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf=
0 NMat= 1 IRICut=
1 DoRegI=T DoRafI=F ISym2E= 0.
FoFCou: FMM=F IPFlag=
0 FMFlag=
100000 FMFlg1=
800
NFxFlg=
0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl=
2127 IOpCl= 0 I1Cent=
0 NGrid=
0
NMat0=
1 NMatS0=
1 NMatT0=
0 NMatD0=
1 NMtDS0=
0 NMtDT
0=
0
Symmetry not used in FoFCou.
Leave Link 703 at Fri Oct 30 15:59:34 2015, MaxMem= 536870912 cpu:
0
.6
(Enter /apps/gaussian/g09/l716.exe)
Dipole
= 1.74527480D-02 1.33804017D-02-1.32552305D-05
***** Axes restored to original set *****
------------------------------------------------------------------Center
Atomic
Forces (Hartrees/Bohr)
Number
Number
X
Y
Z
------------------------------------------------------------------1
7
0.000008687
0.000005728
0.000005253
2
7
-0.000005650 -0.000000229 -0.000005962
3
8
-0.000004150 -0.000005121 -0.000000053
4
1
-0.000001504 -0.000003065
0.000002789
5
1
0.000002617
0.000002687 -0.000002027
------------------------------------------------------------------Cartesian Forces: Max
0.000008687 RMS
0.000004355
Leave Link 716 at Fri Oct 30 15:59:34 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l103.exe)
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max
0.000008626 RMS
0.000004316
Search for a local minimum.
Step number 30 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
RMS Force = .43164D-05 SwitMx=.10000D-02 MixMth= 2
Mixed Optimization -- En-DIIS/RFO-DIIS

Swapping is turned off.


Update second derivatives using D2CorX and points 26 27 28 29 30
DE= -1.34D-07 DEPred=-2.01D-07 R= 6.68D-01
Trust test= 6.68D-01 RLast= 2.00D-02 DXMaxT set to 8.35D-01
The second derivative matrix:
R1
R2
R3
R4
A1
R1
1.28211
R2
0.08718 0.89484
R3
-0.00137 -0.00094 0.00194
R4
-0.00443 -0.04892 -0.00134 0.54667
A1
-0.00380 0.00026 0.00222 -0.00048 0.00444
A2
0.01507 0.02704 -0.00228 -0.01442 -0.00648
A3
-0.00100 -0.00787 0.00518 -0.00105 0.00293
A4
0.00743 0.01042 -0.00186 -0.00118 -0.00224
A5
0.00029 0.00071 -0.00007 -0.00008 -0.00007
A2
A3
A4
A5
A2
0.23410
A3
-0.00238 0.03039
A4
0.03168 -0.01180 0.16299
A5
0.00338 -0.00061 0.00055 0.00131
ITU= 0 1 1 1 1 1 1 1 1 1
Eigenvalues --0.00028 0.00125 0.00460 0.03053 0.15174
Eigenvalues --0.24471 0.54024 0.88381 1.30163
En-DIIS/RFO-DIIS IScMMF=
0 using points:
30 29 28 27 26
RFO step: Lambda=-3.94647078D-10.
NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 3.80D-05 SmlDif= 1.00D-05
RMS Error= 0.4073331896D-04 NUsed= 5 EDIIS=F
DidBck=F Rises=F RFO-DIIS coefs:
1.26751 -0.20761 -0.13951
0.08950
-0.00990
Iteration 1 RMS(Cart)= 0.00197111 RMS(Int)= 0.00000231
Iteration 2 RMS(Cart)= 0.00000181 RMS(Int)= 0.00000000
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
ITry= 1 IFail=0 DXMaxC= 3.27D-03 DCOld= 1.00D+10 DXMaxT= 8.35D-01 DXLimC= 3.00D
+00 Rises=F
Variable
Old X
-DE/DX Delta X Delta X Delta X
New X
(Linear)
(Quad) (Total)
R1
2.14279 0.00000 0.00000 0.00000 0.00000 2.14279
R2
2.25379 0.00000 -0.00001 0.00001 0.00001 2.25380
R3
6.30027 0.00000 0.00732 0.00035 0.00767 6.30794
R4
1.40444 0.00000 0.00004 -0.00003 0.00001 1.40444
A1
1.51125 0.00000 -0.00303 -0.00008 -0.00310 1.50815
A2
3.13743 0.00001 0.00006 0.00002 0.00008 3.13751
A3
1.17806 0.00000 -0.00110 -0.00009 -0.00119 1.17687
A4
3.14155 0.00001 0.00000 0.00004 0.00003 3.14158
A5
3.14160 0.00000 0.00032 -0.00049 -0.00017 3.14143
Item
Value
Threshold Converged?
Maximum Force
0.000009
0.000450
YES
RMS
Force
0.000004
0.000300
YES
Maximum Displacement
0.003270
0.001800
NO
RMS
Displacement
0.001971
0.001200
NO
Predicted change in Energy=-6.437462D-09
Lowest energy point so far. Saving SCF results.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Leave Link 103 at Fri Oct 30 15:59:34 2015, MaxMem= 536870912 cpu:
.0
(Enter /apps/gaussian/g09/l202.exe)
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)

Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.569754
0.179235 -0.021213
2
7
0
0.892804
0.966912 -0.770193
3
8
0
0.234526 -0.649501
0.768254
4
1
0
3.414543 -0.092181
1.143319
5
1
0
2.917609 -0.537508
1.470559
--------------------------------------------------------------------Distance matrix (angstroms):
1
2
3
4
5
1 N
0.000000
2 N
1.133917 0.000000
3 O
1.192660 2.326572 0.000000
4 H
3.085875 3.338019 3.250197 0.000000
5 H
2.872547 3.374031 2.775736 0.743199 0.000000
Stoichiometry
H2N2O
Framework group C1[X(H2N2O)]
Deg. of freedom
9
Full point group
C1
NOp 1
RotChk: IX=3 Diff= 5.84D-03
Largest Abelian subgroup
C1
NOp 1
Largest concise Abelian subgroup C1
NOp 1
Standard orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.183274
0.194370 -0.000003
2
7
0
1.250613 -0.188456
0.000004
3
8
0
-0.940992
0.592444 -0.000001
4
1
0
-0.995993 -2.657288 -0.000052
5
1
0
-1.513276 -2.123656
0.000058
--------------------------------------------------------------------Rotational constants (GHZ):
31.1126469
12.2436773
8.7861048
Leave Link 202 at Fri Oct 30 15:59:34 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l301.exe)
Standard basis: 6-31G(d) (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are
49 symmetry adapted cartesian basis functions of A symmetry.
There are
49 symmetry adapted basis functions of A symmetry.
49 basis functions,
92 primitive gaussians,
49 cartesian basis functio
ns
12 alpha electrons
12 beta electrons
nuclear repulsion energy
68.6886251069 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn=
0 IRanWt=
-1 IRanGd=
0 ICorTp=0 IEmpDi=141
NAtoms=
5 NActive=
5 NUniq=
5 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.
R6Disp: Grimme-D3(BJ) Dispersion energy=
-0.0028668100 Hartrees.
Nuclear repulsion after empirical dispersion term =
68.6857582970 Hartree
s.
Leave Link 301 at Fri Oct 30 15:59:34 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l302.exe)
NPDir=0 NMtPBC=
1 NCelOv=
1 NCel=
1 NClECP=
1 NCelD=
1

NCelK=
1 NCelE2=
1 NClLst=
1 CellRange=
0.0.
One-electron integrals computed using PRISM.
NBasis=
49 RedAO= T EigKep= 1.19D-03 NBF=
49
NBsUse=
49 1.00D-06 EigRej= -1.00D+00 NBFU=
49
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn=
0 IRanWt=
-1 IRanGd=
0 AccXCQ= 0
.00D+00.
Generated NRdTot=
0 NPtTot=
0 NUsed=
0 NTot=
32
NSgBfM=
49
49
49
49
49 MxSgAt=
5 MxSgA2=
5.
Leave Link 302 at Fri Oct 30 15:59:34 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Fri Oct 30 15:59:34 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l401.exe)
Initial guess from the checkpoint file: "/project/kinetics/fmutunga/vdw/Gau-73
36.chk"
B after Tr=
0.000000
0.000000
0.000000
Rot=
0.999998
0.000000
0.000000
0.001796 Ang= 0.21 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Leave Link 401 at Fri Oct 30 15:59:34 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l502.exe)
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 ints in memory in canonical form, NReq=101679235.
IVT= 100059392 IEndB= 100059392 NGot= 536870912 MDV= 436060596
LenX= 436060596 LenY= 436057754
Requested convergence on RMS density matrix=1.00D-08 within**** cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on
energy=1.00D-06.
No special actions if energy rises.
FoFCou: FMM=F IPFlag=
0 FMFlag=
0 FMFlg1=
0
NFxFlg=
0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl=
600 IOpCl= 0 I1Cent=
0 NGrid=
0
NMat0=
1 NMatS0= 1225 NMatT0=
0 NMatD0=
1 NMtDS0=
0 NMtDT
0=
0
Symmetry not used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -185.838933695960
DIIS: error= 9.13D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -185.838933695960
IErMin= 1 ErrMin= 9.13D-05
ErrMax= 9.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.55D-07 BMatP= 4.55D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff:
0.100D+01
Gap=
2.052 Goal= None
Shift=
0.000
RMSDP=2.07D-05 MaxDP=1.92D-04
OVMax= 3.10D-04
Cycle 2 Pass 1 IDiag 1:
E= -185.838934395961
Delta-E=
-0.000000700000 Rises=F Damp=F
DIIS: error= 1.28D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -185.838934395961
IErMin= 2 ErrMin= 1.28D-05
ErrMax= 1.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.98D-09 BMatP= 4.55D-07

IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00


Coeff-Com: -0.662D-01 0.107D+01
Coeff:
-0.662D-01 0.107D+01
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=2.56D-06 MaxDP=2.26D-05 DE=-7.00D-07 OVMax= 4.67D-05
Cycle 3 Pass 1 IDiag 1:
E= -185.838934393914
Delta-E=
0.000000002047 Rises=F Damp=F
DIIS: error= 1.57D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin= -185.838934395961
IErMin= 2 ErrMin= 1.28D-05
ErrMax= 1.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-08 BMatP= 6.98D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.462D-01 0.675D+00 0.371D+00
Coeff:
-0.462D-01 0.675D+00 0.371D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=2.38D-06 MaxDP=2.95D-05 DE= 2.05D-09 OVMax= 5.84D-05
Cycle 4 Pass 1 IDiag 1:
E= -185.838934400111
Delta-E=
-0.000000006198 Rises=F Damp=F
DIIS: error= 9.74D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -185.838934400111
IErMin= 4 ErrMin= 9.74D-06
ErrMax= 9.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.61D-09 BMatP= 6.98D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.118D-01 0.164D+00 0.352D+00 0.495D+00
Coeff:
-0.118D-01 0.164D+00 0.352D+00 0.495D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=9.39D-07 MaxDP=1.20D-05 DE=-6.20D-09 OVMax= 2.26D-05
Cycle 5 Pass 1 IDiag 1:
E= -185.838934403939
Delta-E=
-0.000000003828 Rises=F Damp=F
DIIS: error= 4.14D-07 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -185.838934403939
IErMin= 5 ErrMin= 4.14D-07
ErrMax= 4.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.41D-12 BMatP= 4.61D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.114D-02 0.104D-01 0.713D-01 0.117D+00 0.803D+00
Coeff:
-0.114D-02 0.104D-01 0.713D-01 0.117D+00 0.803D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=6.99D-08 MaxDP=9.07D-07 DE=-3.83D-09 OVMax= 1.32D-06
Cycle 6 Pass 1 IDiag 1:
E= -185.838934403941
Delta-E=
-0.000000000002 Rises=F Damp=F
DIIS: error= 4.55D-07 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -185.838934403941
IErMin= 5 ErrMin= 4.14D-07
ErrMax= 4.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.21D-12 BMatP= 9.41D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.712D-03-0.142D-01 0.644D-02 0.209D-01 0.560D+00 0.426D+00
Coeff:
0.712D-03-0.142D-01 0.644D-02 0.209D-01 0.560D+00 0.426D+00
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=3.80D-08 MaxDP=5.82D-07 DE=-1.82D-12 OVMax= 7.76D-07
Cycle 7 Pass 1 IDiag 1:
E= -185.838934403948
Delta-E=
-0.000000000007 Rises=F Damp=F
DIIS: error= 2.50D-08 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -185.838934403948
IErMin= 7 ErrMin= 2.50D-08
ErrMax= 2.50D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.82D-14 BMatP= 9.21D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.215D-03-0.377D-02-0.318D-03 0.198D-02 0.112D+00 0.116D+00
Coeff-Com: 0.774D+00
Coeff:
0.215D-03-0.377D-02-0.318D-03 0.198D-02 0.112D+00 0.116D+00
Coeff:
0.774D+00

Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=4.24D-09 MaxDP=4.11D-08 DE=-7.11D-12 OVMax= 6.88D-08
SCF Done: E(RB3LYP) = -185.838934404
A.U. after
7 cycles
NFock= 7 Conv=0.42D-08
-V/T= 2.0092
KE= 1.841505142088D+02 PE=-5.719809902642D+02 EE= 1.333057833545D+02
Leave Link 502 at Fri Oct 30 15:59:36 2015, MaxMem= 536870912 cpu:
1
.6
(Enter /apps/gaussian/g09/l701.exe)
Compute integral first derivatives.
... and contract with generalized density number 0.
R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient.
Leave Link 701 at Fri Oct 30 15:59:36 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Fri Oct 30 15:59:36 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l703.exe)
Compute integral first derivatives, UseDBF=F ICtDFT=
0.
Integral derivatives from FoFJK, PRISM(SPDF).
Calling FoFJK, ICntrl=
2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMat
S=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl=
2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf=
0 NMat= 1 IRICut=
1 DoRegI=T DoRafI=F ISym2E= 0.
FoFCou: FMM=F IPFlag=
0 FMFlag=
100000 FMFlg1=
800
NFxFlg=
0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl=
2127 IOpCl= 0 I1Cent=
0 NGrid=
0
NMat0=
1 NMatS0=
1 NMatT0=
0 NMatD0=
1 NMtDS0=
0 NMtDT
0=
0
Symmetry not used in FoFCou.
Leave Link 703 at Fri Oct 30 15:59:37 2015, MaxMem= 536870912 cpu:
0
.6
(Enter /apps/gaussian/g09/l716.exe)
Dipole
= 1.75792540D-02 1.33508425D-02-2.31220638D-06
***** Axes restored to original set *****
------------------------------------------------------------------Center
Atomic
Forces (Hartrees/Bohr)
Number
Number
X
Y
Z
------------------------------------------------------------------1
7
0.000002745
0.000002425 -0.000000017
2
7
-0.000000803
0.000000298 -0.000001532
3
8
-0.000002036 -0.000003163
0.000002023
4
1
-0.000004664 -0.000003951
0.000003075
5
1
0.000004758
0.000004391 -0.000003549
------------------------------------------------------------------Cartesian Forces: Max
0.000004758 RMS
0.000003012
Leave Link 716 at Fri Oct 30 15:59:37 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l103.exe)
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max
0.000007127 RMS
0.000002918
Search for a local minimum.
Step number 31 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)

RMS Force = .29185D-05 SwitMx=.10000D-02 MixMth= 2


Mixed Optimization -- En-DIIS/RFO-DIIS
Swapping is turned off.
Update second derivatives using D2CorX and points 26 27 28 29 30
31
DE= 8.56D-09 DEPred=-6.44D-09 R=-1.33D+00
Trust test=-1.33D+00 RLast= 8.36D-03 DXMaxT set to 4.17D-01
The second derivative matrix:
R1
R2
R3
R4
A1
R1
1.28151
R2
0.08559 0.89082
R3
-0.00169 -0.00174 0.00207
R4
-0.00454 -0.04875 -0.00027 0.54825
A1
-0.00396 -0.00003 0.00240 -0.00003 0.00455
A2
0.01049 0.01543 -0.00345 -0.01181 -0.00697
A3
0.00012 -0.00475 0.00529 -0.00235 0.00310
A4
0.00488 0.00400 -0.00239 0.00094 -0.00235
A5
0.00017 0.00038 -0.00014 -0.00009 -0.00011
A2
A3
A4
A5
A2
0.20492
A3
0.00477 0.02942
A4
0.01616 -0.00811 0.15479
A5
0.00246 -0.00036 0.00005 0.00129
ITU= -1 0 1 1 1 1 1 1 1 1
Eigenvalues --0.00025 0.00125 0.00453 0.03014 0.15069
Eigenvalues --0.20931 0.54167 0.87983 1.29994
En-DIIS/RFO-DIIS IScMMF=
0 using points:
31 30 29 28 27
RFO step: Lambda=-9.80272358D-11.
NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 6.31D-06 SmlDif= 1.00D-05
RMS Error= 0.4645344483D-05 NUsed= 5 EDIIS=F
DidBck=F Rises=F RFO-DIIS coefs:
1.14406 -0.16152
0.00307
0.02153
-0.00715
Iteration 1 RMS(Cart)= 0.00006707 RMS(Int)= 0.00000001
Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000
ITry= 1 IFail=0 DXMaxC= 1.43D-04 DCOld= 1.00D+10 DXMaxT= 4.17D-01 DXLimC= 3.00D
+00 Rises=F
Variable
Old X
-DE/DX Delta X Delta X Delta X
New X
(Linear)
(Quad) (Total)
R1
2.14279 0.00000 0.00000 0.00000 0.00000 2.14279
R2
2.25380 0.00000 0.00000 0.00000 0.00000 2.25380
R3
6.30794 0.00000 -0.00007 0.00007 0.00000 6.30794
R4
1.40444 -0.00001 -0.00001 -0.00001 -0.00001 1.40443
A1
1.50815 0.00000 -0.00002 -0.00007 -0.00009 1.50806
A2
3.13751 0.00000 0.00001 0.00000 0.00001 3.13752
A3
1.17687 0.00000 0.00000 0.00000 0.00000 1.17687
A4
3.14158 0.00000 0.00001 0.00000 0.00001 3.14159
A5
3.14143 0.00000 -0.00005 0.00024 0.00019 3.14162
Item
Value
Threshold Converged?
Maximum Force
0.000007
0.000450
YES
RMS
Force
0.000003
0.000300
YES
Maximum Displacement
0.000143
0.001800
YES
RMS
Displacement
0.000067
0.001200
YES
Predicted change in Energy=-8.979465D-11
Optimization completed.
-- Stationary point found.
---------------------------! Optimized Parameters !
! (Angstroms and Degrees) !
--------------------------------------------------

! Name Definition

Value

Derivative Info.

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

R(1,2)

1.1339

-DE/DX =

0.0

R(1,3)

1.1927

-DE/DX =

0.0

R(2,4)

3.338

-DE/DX =

0.0

R(4,5)

0.7432

-DE/DX =

0.0

86.4106

-DE/DX =

0.0

L(2,1,3,5,-1)

179.7662

-DE/DX =

0.0

L(1,2,4,5,-1)

67.4298

-DE/DX =

0.0

L(2,1,3,5,-2)

179.9995

-DE/DX =

0.0

L(1,2,4,5,-2)

179.9905

-DE/DX =

0.0

!
! R2
!
! R3
!
! R4
!
! A1

A(2,4,5)

!
! A2
!
! A3
!
! A4
!
! A5
!
------------------------------------------------------------------------------GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Largest change from initial coordinates is atom
5
3.735 Angstoms.
Leave Link 103 at Fri Oct 30 15:59:37 2015, MaxMem= 536870912 cpu:
.0
(Enter /apps/gaussian/g09/l202.exe)
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.569754
0.179235 -0.021213
2
7
0
0.892804
0.966912 -0.770193
3
8
0
0.234526 -0.649501
0.768254
4
1
0
3.414543 -0.092181
1.143319
5
1
0
2.917609 -0.537508
1.470559
--------------------------------------------------------------------Distance matrix (angstroms):
1
2
3
4
5
1 N
0.000000
2 N
1.133917 0.000000
3 O
1.192660 2.326572 0.000000
4 H
3.085875 3.338019 3.250197 0.000000
5 H
2.872547 3.374031 2.775736 0.743199 0.000000
Stoichiometry
H2N2O
Framework group C1[X(H2N2O)]
Deg. of freedom
9
Full point group
C1
NOp 1
RotChk: IX=3 Diff= 6.97D-16
Largest Abelian subgroup
C1
NOp 1
Largest concise Abelian subgroup C1
NOp 1
Standard orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
---------------------------------------------------------------------

1
7
0
0.183274
0.194370 -0.000003
2
7
0
1.250613 -0.188456
0.000004
3
8
0
-0.940992
0.592444 -0.000001
4
1
0
-0.995993 -2.657288 -0.000052
5
1
0
-1.513276 -2.123656
0.000058
--------------------------------------------------------------------Rotational constants (GHZ):
31.1126469
12.2436773
8.7861048
Leave Link 202 at Fri Oct 30 15:59:37 2015, MaxMem= 536870912 cpu:
.0
(Enter /apps/gaussian/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
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)
(A)
The electronic state is 1-A.
Alpha occ. eigenvalues -- -19.25523 -14.57367 -14.44143 -1.24373 -1.08808
Alpha occ. eigenvalues -- -0.60493 -0.56295 -0.56206 -0.47826 -0.43872
Alpha occ. eigenvalues -- -0.34313 -0.34283
Alpha virt. eigenvalues -- -0.01956 -0.01941 0.09518 0.13177 0.40536
Alpha virt. eigenvalues -0.51714 0.58434 0.59203 0.66966 0.69128
Alpha virt. eigenvalues -0.71825 0.73901 0.76224 0.94508 0.95021
Alpha virt. eigenvalues -1.04474 1.14458 1.30221 1.36704 1.37232
Alpha virt. eigenvalues -1.39036 1.39040 1.69929 1.70055 1.70424
Alpha virt. eigenvalues -2.00504 2.00535 2.09879 2.09931 2.46854
Alpha virt. eigenvalues -2.82353 2.91912 2.92298 3.01113 3.46981
Alpha virt. eigenvalues -3.91749 4.20383
Condensed to atoms (all electrons):
1
2
3
4
5
1 N
5.584573 0.410412 0.382852 0.000355 -0.000593
2 N
0.410412 6.817303 -0.109072 0.002011 -0.000899
3 O
0.382852 -0.109072 8.223152 -0.002715 0.004439
4 H
0.000355 0.002011 -0.002715 0.608364 0.397653
5 H -0.000593 -0.000899 0.004439 0.397653 0.597722
Mulliken charges:
1
1 N
0.622401
2 N -0.119755
3 O -0.498656
4 H -0.005668
5 H
0.001678
Sum of Mulliken charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 N
0.616733
2 N -0.119755
3 O -0.496978
Electronic spatial extent (au): <R**2>=
170.7475
Charge=
0.0000 electrons
Dipole moment (field-independent basis, Debye):
X=
0.0447
Y=
0.0339
Z=
0.0000

Tot=
0.0561
Quadrupole moment (field-independent basis, Debye-Ang):
XX=
-20.2497 YY=
-17.3451 ZZ=
-17.0321
XY=
0.9846 XZ=
-0.0001 YZ=
0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX=
-2.0407 YY=
0.8638 ZZ=
1.1769
XY=
0.9846 XZ=
-0.0001 YZ=
0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX=
-4.2743 YYY=
4.3019 ZZZ=
0.0000
XYY=
0.8240
XXY=
2.1077 XXZ=
0.0001 XZZ=
-0.2285
YZZ=
1.9244
YYZ=
-0.0002 XYZ=
0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX=
-116.6976 YYYY=
-89.6039 ZZZZ=
-13.0589
XXY=
-3.9143
XXXZ=
-0.0002 YYYX=
-6.9950 YYYZ=
0.0007
ZZX=
0.0000
ZZZY=
0.0000 XXYY=
-36.3566 XXZZ=
-21.3601
YZZ=
-18.1964
XXYZ=
-0.0002 YYXZ=
0.0000 ZZXY=
-1.7581
N-N= 6.868575829696D+01 E-N=-5.719809916552D+02 KE= 1.841505142088D+02
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Fri Oct 30 15:59:37 2015, MaxMem= 536870912 cpu:
.1
(Enter /apps/gaussian/g09/l9999.exe)
1\1\GINC-MMM259\FOpt\RB3LYP\6-31G(d)\H2N2O1\FMUTUNGA\30-Oct-2015\0\\#P
B3LYP/6-31G(d) EmpiricalDispersion=GD3BJ opt(maxcycle=10000) freq SCF
(maxCycle=10000)\\vdw H2-N2O\\0,1\N,0.5697541047,0.179235284,-0.021212
5402\N,0.8928044624,0.9669124465,-0.7701925157\O,0.2345264978,-0.64950
05489,0.7682535195\H,3.4145426763,-0.0921808501,1.1433187928\H,2.91760
92588,-0.5375083315,1.4705587437\\Version=EM64L-G09RevD.01\State=1-A\H
F=-185.8389344\RMSD=4.242e-09\RMSF=3.012e-06\Dipole=-0.0138971,0.00937
66,-0.0143605\Quadrupole=0.7157251,-0.394392,-0.3213332,-0.4392155,0.4
24004,1.2319456\PG=C01 [X(H2N2O1)]\\@

X
Z
Y

Discoveries are often made by not following instructions,


by going off the main road, by trying the untried.
-- Frank Tyger
Leave Link 9999 at Fri Oct 30 15:59:37 2015, MaxMem= 536870912 cpu:
0
.0
Job cpu time:
0 days 0 hours 1 minutes 36.1 seconds.
File lengths (MBytes): RWF=
288 Int=
0 D2E=
0 Chk=
8 Scr=
8
Normal termination of Gaussian 09 at Fri Oct 30 15:59:37 2015.
(Enter /apps/gaussian/g09/l1.exe)
Link1: Proceeding to internal job step number 2.
-------------------------------------------------------------------#P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq
-------------------------------------------------------------------1/6=10000,10=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=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,124=41,140=1/1,2,
3;
4/5=101/1;
5/5=2,7=10000,98=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=10000,10=4,30=1/3;
99//99;
Leave Link
1 at Fri Oct 30 15:59:37 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l101.exe)
Structure from the checkpoint file: "/project/kinetics/fmutunga/vdw/Gau-7336.c
hk"
---------vdw H2-N2O
---------Charge = 0 Multiplicity = 1
Redundant internal coordinates found in file.
N,0,0.5697541047,0.179235284,-0.0212125402
N,0,0.8928044624,0.9669124465,-0.7701925157
O,0,0.2345264978,-0.6495005489,0.7682535195
H,0,3.4145426763,-0.0921808501,1.1433187928
H,0,2.9176092588,-0.5375083315,1.4705587437
Recover connectivity data from disk.
NAtoms=
5 NQM=
5 NQMF=
0 NMMI=
0 NMMIF=
0
NMic=
0 NMicF=
0.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom
1
2
3
IAtWgt=
14
14
16
AtmWgt= 14.0030740 14.0030740 15.9949146
NucSpn=
2
2
0
AtZEff= -4.5500000 -4.5500000 -5.6000000
NQMom=
2.0440000 2.0440000 0.0000000
NMagM=
0.4037610 0.4037610 0.0000000
AtZNuc= 7.0000000 7.0000000 8.0000000
Leave Link 101 at Fri Oct 30 15:59:37 2015,
.1
(Enter /apps/gaussian/g09/l103.exe)

5
1
1
1.0078250 1.0078250
1
1
-1.0000000 -1.0000000
0.0000000 0.0000000
2.7928460 2.7928460
1.0000000 1.0000000
MaxMem= 536870912 cpu:

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
---------------------------!
Initial Parameters
!
! (Angstroms and Degrees) !
-------------------------------------------------! Name Definition

Value

Derivative Info.

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

R(1,2)

1.1339

calculate D2E/DX2 analytically

R(1,3)

1.1927

calculate D2E/DX2 analytically

R(2,4)

3.338

calculate D2E/DX2 analytically

R(4,5)

0.7432

calculate D2E/DX2 analytically

86.4106

calculate D2E/DX2 analytically

!
! R2
!
! R3
!
! R4
!
! A1
!

A(2,4,5)

! A2

L(2,1,3,5,-1)

179.7662

calculate D2E/DX2 analytically

L(1,2,4,5,-1)

67.4298

calculate D2E/DX2 analytically

L(2,1,3,5,-2)

179.9995

calculate D2E/DX2 analytically

L(1,2,4,5,-2)

179.9905

calculate D2E/DX2 analytically

!
! A3
!
! A4
!
! A5
!
------------------------------------------------------------------------------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
Leave Link 103 at Fri Oct 30 15:59:37 2015, MaxMem= 536870912 cpu:
.0
(Enter /apps/gaussian/g09/l202.exe)
Input orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.569754
0.179235 -0.021213
2
7
0
0.892804
0.966912 -0.770193
3
8
0
0.234526 -0.649501
0.768254
4
1
0
3.414543 -0.092181
1.143319
5
1
0
2.917609 -0.537508
1.470559
--------------------------------------------------------------------Distance matrix (angstroms):
1
2
3
4
5
1 N
0.000000
2 N
1.133917 0.000000
3 O
1.192660 2.326572 0.000000
4 H
3.085875 3.338019 3.250197 0.000000
5 H
2.872547 3.374031 2.775736 0.743199 0.000000
Stoichiometry
H2N2O
Framework group C1[X(H2N2O)]
Deg. of freedom
9
Full point group
C1
NOp 1
RotChk: IX=3 Diff= 5.96D-16
Largest Abelian subgroup
C1
NOp 1
Largest concise Abelian subgroup C1
NOp 1
Standard orientation:
--------------------------------------------------------------------Center
Atomic
Atomic
Coordinates (Angstroms)
Number
Number
Type
X
Y
Z
--------------------------------------------------------------------1
7
0
0.183274
0.194370 -0.000003
2
7
0
1.250613 -0.188456
0.000004
3
8
0
-0.940992
0.592444 -0.000001
4
1
0
-0.995993 -2.657288 -0.000052
5
1
0
-1.513276 -2.123656
0.000058
--------------------------------------------------------------------Rotational constants (GHZ):
31.1126469
12.2436773
8.7861048
Leave Link 202 at Fri Oct 30 15:59:37 2015, MaxMem= 536870912 cpu:
.0
(Enter /apps/gaussian/g09/l301.exe)
Standard basis: 6-31G(d) (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are
49 symmetry adapted cartesian basis functions of A symmetry.

There are
49 symmetry adapted basis functions of A symmetry.
49 basis functions,
92 primitive gaussians,
49 cartesian basis functio
ns
12 alpha electrons
12 beta electrons
nuclear repulsion energy
68.6886251069 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn=
0 IRanWt=
-1 IRanGd=
0 ICorTp=0 IEmpDi=141
NAtoms=
5 NActive=
5 NUniq=
5 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.
R6Disp: Grimme-D3(BJ) Dispersion energy=
-0.0028668100 Hartrees.
Nuclear repulsion after empirical dispersion term =
68.6857582970 Hartree
s.
Leave Link 301 at Fri Oct 30 15:59:37 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l302.exe)
NPDir=0 NMtPBC=
1 NCelOv=
1 NCel=
1 NClECP=
1 NCelD=
1
NCelK=
1 NCelE2=
1 NClLst=
1 CellRange=
0.0.
One-electron integrals computed using PRISM.
NBasis=
49 RedAO= T EigKep= 1.19D-03 NBF=
49
NBsUse=
49 1.00D-06 EigRej= -1.00D+00 NBFU=
49
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn=
0 IRanWt=
-1 IRanGd=
0 AccXCQ= 0
.00D+00.
Generated NRdTot=
0 NPtTot=
0 NUsed=
0 NTot=
32
NSgBfM=
49
49
49
49
49 MxSgAt=
5 MxSgA2=
5.
Leave Link 302 at Fri Oct 30 15:59:37 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Fri Oct 30 15:59:37 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l401.exe)
Initial guess from the checkpoint file: "/project/kinetics/fmutunga/vdw/Gau-73
36.chk"
B after Tr=
0.000000
0.000000
0.000000
Rot=
1.000000
0.000000
0.000000
0.000000 Ang= 0.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Leave Link 401 at Fri Oct 30 15:59:37 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l502.exe)
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 ints in memory in canonical form, NReq=101679235.
IVT= 100059392 IEndB= 100059392 NGot= 536870912 MDV= 436060596
LenX= 436060596 LenY= 436057754
Requested convergence on RMS density matrix=1.00D-08 within**** cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on
energy=1.00D-06.
No special actions if energy rises.
FoFCou: FMM=F IPFlag=
0 FMFlag=
0 FMFlg1=
0
NFxFlg=
0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl=
600 IOpCl= 0 I1Cent=
0 NGrid=
0

NMat0=
1 NMatS0= 1225 NMatT0=
0=
0
Symmetry not used in FoFCou.

0 NMatD0=

1 NMtDS0=

0 NMtDT

Cycle 1 Pass 1 IDiag 1:


E= -185.838934403948
DIIS: error= 5.27D-09 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -185.838934403948
IErMin= 1 ErrMin= 5.27D-09
ErrMax= 5.27D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-15 BMatP= 1.89D-15
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff:
0.100D+01
Gap=
0.323 Goal= None
Shift=
0.000
RMSDP=1.49D-09 MaxDP=1.38D-08
OVMax= 1.81D-08
SCF Done: E(RB3LYP) = -185.838934404
A.U. after
1 cycles
NFock= 1 Conv=0.15D-08
-V/T= 2.0092
KE= 1.841505137332D+02 PE=-5.719809911796D+02 EE= 1.333057847455D+02
Leave Link 502 at Fri Oct 30 15:59:38 2015, MaxMem= 536870912 cpu:
0
.3
(Enter /apps/gaussian/g09/l801.exe)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
Range of M.O.s used for correlation:
1
49
NBasis=
49 NAE=
12 NBE=
12 NFC=
0 NFV=
0
NROrb=
49 NOA=
12 NOB=
12 NVA=
37 NVB=
37
Leave Link 801 at Fri Oct 30 15:59:38 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l1101.exe)
Using compressed storage, NAtomX=
5.
Will process
6 centers per pass.
R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient.
Leave Link 1101 at Fri Oct 30 15:59:39 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l1102.exe)
Symmetrizing basis deriv contribution to polar:
IMax=3 JMax=2 DiffMx= 0.00D+00
Leave Link 1102 at Fri Oct 30 15:59:40 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l1110.exe)
Forming Gx(P) for the SCF density, NAtomX=
5.
Integral derivatives from FoFJK, PRISM(SPDF).
Do as many integral derivatives as possible in FoFJK.
G2DrvN: MDV=
536870768.
G2DrvN: will do
6 centers at a time, making
1 passes.
Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00.
FoFJK: IHMeth= 1 ICntrl=
3107 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf=
0 NMat= 1 IRICut=
1 DoRegI=T DoRafI=F ISym2E= 0.
FoFCou: FMM=F IPFlag=
0 FMFlag=
100000 FMFlg1=
0
NFxFlg=
0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl=
3107 IOpCl= 0 I1Cent=
0 NGrid=
0
NMat0=
1 NMatS0=
1 NMatT0=
0 NMatD0=
1 NMtDS0=
0 NMtDT
0=
0
Symmetry not used in FoFCou.
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.
Leave Link 1110 at Fri Oct 30 15:59:44 2015, MaxMem= 536870912 cpu:
2
.7
(Enter /apps/gaussian/g09/l1002.exe)

Minotr: Closed shell wavefunction.


IDoAtm=11111
Direct CPHF calculation.
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
MDV=
536870809 using IRadAn=
2.
Generate precomputed XC quadrature information.
Keep R1 ints in memory in canonical form, NReq=1619894.
FoFCou: FMM=F IPFlag=
0 FMFlag=
0 FMFlg1=
0
NFxFlg=
0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl=
600 IOpCl= 0 I1Cent=
0 NGrid=
0
NMat0=
1 NMatS0= 1225 NMatT0=
0 NMatD0=
1 NMtDS0=
0 NMtDT
0=
0
Symmetry not used in FoFCou.
Solving linear equations simultaneously, MaxMat=
0.
There are
18 degrees of freedom in the 1st order CPHF. IDoFFX=6 NU
Need=
3.
15 vectors produced by pass 0 Test12= 2.47D-15 5.56D-09 XBig12= 4.82D+01 4
.64D+00.
AX will form
15 AO Fock derivatives at one time.
15 vectors produced by pass 1 Test12= 2.47D-15 5.56D-09 XBig12= 3.12D+01 1
.78D+00.
15 vectors produced by pass 2 Test12= 2.47D-15 5.56D-09 XBig12= 1.66D-01 1
.38D-01.
15 vectors produced by pass 3 Test12= 2.47D-15 5.56D-09 XBig12= 4.54D-04 5
.50D-03.
12 vectors produced by pass 4 Test12= 2.47D-15 5.56D-09 XBig12= 3.82D-07 1
.73D-04.
9 vectors produced by pass 5 Test12= 2.47D-15 5.56D-09 XBig12= 2.05D-10 3
.04D-06.
2 vectors produced by pass 6 Test12= 2.47D-15 5.56D-09 XBig12= 1.39D-13 8
.65D-08.
InvSVY: IOpt=1 It= 1 EMax= 8.88D-16
Solved reduced A of dimension
83 with
15 vectors.
FullF1: Do perturbations
1 to
3.
Isotropic polarizability for W=
0.000000
16.43 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.
Leave Link 1002 at Fri Oct 30 15:59:48 2015, MaxMem= 536870912 cpu:
2
.1
(Enter /apps/gaussian/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
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)
The electronic state is 1-A.
Alpha occ. eigenvalues -- -19.25523 -14.57367 -14.44143 -1.24373 -1.08808
Alpha occ. eigenvalues -- -0.60493 -0.56295 -0.56206 -0.47826 -0.43872
Alpha occ. eigenvalues -- -0.34313 -0.34283
Alpha virt. eigenvalues -- -0.01956 -0.01941 0.09518 0.13177 0.40536
Alpha virt. eigenvalues -0.51714 0.58434 0.59203 0.66966 0.69128
Alpha virt. eigenvalues -0.71825 0.73901 0.76224 0.94508 0.95021
Alpha virt. eigenvalues -1.04474 1.14458 1.30221 1.36704 1.37232
Alpha virt. eigenvalues -1.39036 1.39040 1.69929 1.70055 1.70424
Alpha virt. eigenvalues -2.00504 2.00535 2.09879 2.09931 2.46854
Alpha virt. eigenvalues -2.82353 2.91912 2.92298 3.01113 3.46981
Alpha virt. eigenvalues -3.91749 4.20383
Condensed to atoms (all electrons):
1
2
3
4
5
1 N
5.584573 0.410412 0.382852 0.000355 -0.000593
2 N
0.410412 6.817303 -0.109072 0.002011 -0.000899
3 O
0.382852 -0.109072 8.223152 -0.002715 0.004439
4 H
0.000355 0.002011 -0.002715 0.608364 0.397653
5 H -0.000593 -0.000899 0.004439 0.397653 0.597722
Mulliken charges:
1
1 N
0.622401
2 N -0.119755
3 O -0.498656
4 H -0.005668
5 H
0.001678
Sum of Mulliken charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 N
0.616733
2 N -0.119755
3 O -0.496978
APT charges:
1
1 N
0.799789
2 N -0.308692
3 O -0.500430
4 H -0.003767
5 H
0.013101
Sum of APT charges = 0.00000
APT charges with hydrogens summed into heavy atoms:
1
1 N
0.796022
2 N -0.308692
3 O -0.487329
Electronic spatial extent (au): <R**2>=
170.7475
Charge=
0.0000 electrons
Dipole moment (field-independent basis, Debye):
X=
0.0447
Y=
0.0339
Z=
0.0000
Tot=
0.0561
Quadrupole moment (field-independent basis, Debye-Ang):
XX=
-20.2497 YY=
-17.3451 ZZ=
-17.0321
XY=
0.9846 XZ=
-0.0001 YZ=
0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX=
-2.0407 YY=
0.8638 ZZ=
1.1769
XY=
0.9846 XZ=
-0.0001 YZ=
0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX=
-4.2743 YYY=
4.3019 ZZZ=
0.0000
XYY=
0.8240

XXY=
2.1077 XXZ=
0.0001 XZZ=
-0.2285
YZZ=
1.9244
YYZ=
-0.0002 XYZ=
0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX=
-116.6976 YYYY=
-89.6039 ZZZZ=
-13.0589 X
XXY=
-3.9143
XXXZ=
-0.0002 YYYX=
-6.9950 YYYZ=
0.0007 Z
ZZX=
0.0000
ZZZY=
0.0000 XXYY=
-36.3566 XXZZ=
-21.3601 Y
YZZ=
-18.1964
XXYZ=
-0.0002 YYXZ=
0.0000 ZZXY=
-1.7581
N-N= 6.868575829696D+01 E-N=-5.719809906415D+02 KE= 1.841505137332D+02
Exact polarizability: 28.136 -8.476 13.614 0.000 0.001 7.534
Approx polarizability: 70.401 -23.556 22.209 -0.001 0.001 10.190
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Fri Oct 30 15:59:48 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l701.exe)
Compute integral second derivatives.
... and contract with generalized density number 0.
R6Disp: Adding Grimme-D3(BJ) dispersion energy 2nd derivatives to the Hessian.
Leave Link 701 at Fri Oct 30 15:59:48 2015, MaxMem= 536870912 cpu:
0
.1
(Enter /apps/gaussian/g09/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Fri Oct 30 15:59:48 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l703.exe)
Compute integral second derivatives, UseDBF=F ICtDFT=
0.
Integral derivatives from FoFJK, PRISM(SPDF).
Calling FoFJK, ICntrl=
100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMat
S=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf=
0 NMat= 1 IRICut=
1 DoRegI=T DoRafI=F ISym2E= 0.
FoFCou: FMM=F IPFlag=
0 FMFlag=
100000 FMFlg1=
800
NFxFlg=
0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 100127 IOpCl= 0 I1Cent=
0 NGrid=
0
NMat0=
1 NMatS0=
1 NMatT0=
0 NMatD0=
1 NMtDS0=
0 NMtDT
0=
0
Symmetry not used in FoFCou.
Leave Link 703 at Fri Oct 30 15:59:52 2015, MaxMem= 536870912 cpu:
4
.0
(Enter /apps/gaussian/g09/l716.exe)
Dipole
= 1.75793892D-02 1.33509076D-02-2.32345115D-06
Polarizability= 2.81360005D+01-8.47646619D+00 1.36140450D+01
-4.85688317D-04 5.93606146D-04 7.53422556D+00
Full mass-weighted force constant matrix:
Low frequencies --- -24.6513 -16.2230 -10.6923
0.0011
0.0013
0.0015
Low frequencies --- 63.2520 174.2575 210.2017
Diagonal vibrational polarizability:
3.0318927
1.3108826
0.6699160
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 -63.0912
174.2564
210.2010
Red. masses -1.3713
1.0792
1.0139

Frc consts -IR Inten


-Atom AN
X
1 7
0.03
2 7
0.07
3 8
-0.01
4 1
-0.83
5 1
-0.44

Z
0.00
0.00
0.00
0.00
0.00

Frequencies
Red. masses
Frc consts
IR Inten
Atom AN
1 7
2 7
3 8
4 1
5 1

Z
0.00
0.00
0.00
0.00
0.00

Frequencies
Red. masses
Frc consts
IR Inten
Atom AN
1 7
2 7
3 8
4 1
5 1

0.0032
0.0910
Y
0.00
0.10
-0.10
-0.11
0.27
4
A
-261.2209
-1.0235
-0.0411
-1.6624
X
Y
0.01 0.00
0.02 0.02
0.01 -0.01
0.25 0.44
-0.71 -0.49
7
A
-- 1343.6812
-15.0946
-16.0570
-48.0546
X
Y
0.20 -0.07
0.60 -0.21
-0.70 0.25
0.01 0.02
-0.01 -0.01

Z
0.00
0.00
0.00
0.00
0.00

0.0193
0.3080
X
Y
0.00 0.03
0.00 0.00
0.02 0.06
-0.19 -0.73
-0.10 -0.65
5
A
603.7088
14.2480
3.0596
9.0412
X
Y
0.00 0.00
0.00 0.00
0.00 0.00
0.00 0.00
0.00 0.00
8
A
2373.5351
14.0883
46.7626
290.3181
X
Y
0.76 -0.27
-0.52 0.19
-0.20 0.07
0.01 0.01
-0.01 -0.01

Z
0.00
0.00
0.00
0.00
0.00

Z
0.83
-0.43
-0.36
-0.01
0.02

Z
0.00
0.00
0.00
0.00
0.00

0.0264
0.0038
X
Y
0.00 0.00
0.00 0.00
0.00 0.00
0.00 0.00
0.00 0.00
6
A
605.3471
14.0414
3.0316
9.4748
X
Y
0.28 0.78
-0.14 -0.39
-0.12 -0.33
0.00 0.01
-0.10 -0.08
9
A
4429.0865
1.0078
11.6483
0.1505
X
Y
0.00 0.00
0.00 0.00
0.00 0.00
0.49 -0.51
-0.49 0.51

------------------- 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
Atom
4 has atomic number 1 and mass 1.00783
Atom
5 has atomic number 1 and mass 1.00783
Molecular mass:
46.01671 amu.
Principal axes and moments of inertia in atomic units:
1
2
3
Eigenvalues -58.00668 147.40189 205.40857
X
0.96813 0.25045 0.00000
Y
-0.25045 0.96813 0.00000
Z
0.00000 0.00000 1.00000
This molecule is an asymmetric top.
Rotational symmetry number 1.
Rotational temperatures (Kelvin)
1.49317
0.58760
0.42167
Rotational constants (GHZ):
31.11265
12.24368
8.78610
Zero-point vibrational energy
60196.9 (Joules/Mol)
14.38739 (Kcal/Mol)
Warning -- explicit consideration of 6 degrees of freedom as
vibrations may cause significant error
Vibrational temperatures:
90.77 250.72 302.43 375.84 868.60
(Kelvin)
870.96 1933.26 3414.98 6372.46

Z
0.00
-0.01
0.02
0.67
-0.75

Z
0.00
0.00
0.00
0.00
0.00

Z
0.00
0.00
0.00
0.00
0.00

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
Vibration
Vibration
Vibration
Vibration
Vibration
Vibration

1
2
3
4
5
6

Total Bot
Total V=0
Vib (Bot)
Vib (Bot)
1
Vib (Bot)
2
Vib (Bot)
3
Vib (Bot)
4
Vib (Bot)
5
Vib (Bot)
6
Vib (V=0)
Vib (V=0)
1
Vib (V=0)
2
Vib (V=0)
3
Vib (V=0)
4
Vib (V=0)
5
Vib (V=0)
6
Electronic
Translational
Rotational

E (Thermal)
KCal/Mol
17.891
0.000
0.889
0.889
16.113
0.597
0.627
0.642
0.669
0.962
0.964
Q
0.859703D+02
0.302251D+13
0.467061D-09
0.327188D+01
0.115487D+01
0.944811D+00
0.743106D+00
0.246393D+00
0.245310D+00
0.164208D+02
0.380986D+01
0.175846D+01
0.156896D+01
0.139566D+01
0.105741D+01
0.105694D+01
0.100000D+01
0.122695D+08
0.150019D+05

0.022928 (Hartree/Particle)
0.028511
0.029455
-0.004205
-185.816007
-185.810424
-185.809480
-185.843140

CV
Cal/Mol-Kelvin
15.552
0.000
2.981
2.981
9.590
1.972
1.874
1.825
1.744
1.024
1.020
Log10(Q)
1.934348
12.480368
-9.330626
0.514797
0.062532
-0.024655
-0.128949
-0.608371
-0.610284
1.215394
0.580909
0.245132
0.195611
0.144780
0.024245
0.024049
0.000000
7.088829
4.176146

S
Cal/Mol-Kelvin
70.844
0.000
37.404
22.090
11.350
4.358
2.389
2.042
1.654
0.443
0.441
Ln(Q)
4.454002
28.737110
-21.484561
1.185364
0.143985
-0.056770
-0.296916
-1.400826
-1.405231
2.798547
1.337593
0.564438
0.450411
0.333367
0.055826
0.055374
0.000000
16.322631
9.615932
vdw H2-N2O
IR Spectrum

2
1

3
3

66

22 1

00

61 7 6

54

10 4 3

XX

X X X

X
X
X
X

X
X
X
X
X
X
X
X
X
X
X
X
X
X
X
X
X
X
***** Axes restored to original set *****
------------------------------------------------------------------Center
Atomic
Forces (Hartrees/Bohr)
Number
Number
X
Y
Z
------------------------------------------------------------------1
7
0.000002752
0.000002437 -0.000000028
2
7
-0.000000813
0.000000269 -0.000001503
3
8
-0.000002033 -0.000003147
0.000002006
4
1
-0.000004662 -0.000003949
0.000003073
5
1
0.000004756
0.000004389 -0.000003548
------------------------------------------------------------------Cartesian Forces: Max
0.000004756 RMS
0.000003009
Force constants in Cartesian coordinates:
1
2
3
4
5
1 0.278267D+00
2 0.357369D+00 0.100876D+01
3 -0.339674D+00 -0.835189D+00 0.926282D+00
4 -0.159201D+00 -0.225630D+00 0.214735D+00 0.135343D+00
5 -0.224645D+00 -0.616745D+00 0.522685D+00 0.246111D+00 0.635111D+00
6 0.213675D+00 0.522382D+00 -0.564178D+00 -0.234048D+00 -0.571174D+00
7 -0.117741D+00 -0.131887D+00 0.125546D+00 0.236369D-01 -0.210135D-01
8 -0.133004D+00 -0.391472D+00 0.311686D+00 -0.207401D-01 -0.185315D-01
9 0.126749D+00 0.312030D+00 -0.361175D+00 0.195182D-01 0.488267D-01
10 -0.602690D-03 -0.175695D-02 0.172712D-02 0.436186D-03 0.511324D-03

11
12
13
14
15

0.374131D-03 0.108757D-04 0.318842D-04 -0.967759D-05 0.930919D-04


-0.567558D-03 -0.621682D-03 0.429234D-03 0.189858D-03 -0.103841D-03
-0.722663D-03 0.190493D-02 -0.233514D-02 -0.215255D-03 -0.963515D-03
-0.941898D-04 -0.552695D-03 0.785632D-03 0.268616D-03 0.729775D-04
-0.182500D-03 0.139883D-02 -0.135828D-02 -0.395138D-03 -0.234008D-03
6
7
8
9
10
6 0.577676D+00
7 0.198131D-01 0.950114D-01
8 0.489117D-01 0.153483D+00 0.409929D+00
9 -0.137797D-01 -0.145735D+00 -0.360504D+00 0.374825D+00
10 -0.371101D-03 -0.662021D-03 0.812699D-03 -0.117944D-02 0.168428D+00
11 -0.263594D-03 -0.273183D-03 -0.598099D-04 0.336773D-03 0.149667D+00
12 0.210225D-04 -0.103894D-04 0.669849D-03 -0.393609D-03 -0.109767D+00
13 0.931455D-03 -0.245488D-03 -0.552205D-03 0.647331D-03 -0.167600D+00
14 0.143876D-03 -0.309421D-03 0.134125D-03 -0.688686D-03 -0.149234D+00
15 0.260858D-03 0.385950D-03 -0.763270D-03 0.522820D-03 0.109591D+00
11
12
13
14
15
11 0.134670D+00
12 -0.983641D-01 0.730062D-01
13 -0.149758D+00 0.110156D+00 0.168783D+00
14 -0.134715D+00 0.984198D-01 0.149369D+00 0.135060D+00
15 0.982590D-01 -0.730629D-01 -0.109399D+00 -0.986606D-01 0.736375D-01
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Force constants in internal coordinates:
1
2
3
4
5
1 0.128049D+01
2 0.733872D-01 0.815506D+00
3 -0.105975D-02 -0.157031D-03 0.196026D-02
4 0.417057D-03 0.496629D-05 -0.610044D-03 0.374410D+00
5 -0.292337D-02 0.175707D-02 0.204324D-02 -0.366091D-03 0.425129D-02
6 0.297507D-02 0.144942D-02 0.787356D-03 -0.126345D-02 -0.174531D-02
7 0.135706D-02 0.317955D-03 0.560193D-02 -0.378949D-02 0.152892D-02
8 0.130016D-05 0.162144D-05 0.000000D+00 0.000000D+00 0.000000D+00
9 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
6
7
8
9
6 0.167140D+00
7 0.161446D-01 0.370124D-01
8 0.000000D+00 -0.157345D-05 0.146363D+00
9 0.000000D+00 0.121028D-05 -0.966521D-03 0.141868D-02
Leave Link 716 at Fri Oct 30 15:59:53 2015, MaxMem= 536870912 cpu:
0
.0
(Enter /apps/gaussian/g09/l103.exe)
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Red2BG is reusing G-inverse.
Internal Forces: Max
0.000007124 RMS
0.000002913
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
R3
R4
A1
R1
1.28049
R2
0.07339 0.81551
R3
-0.00106 -0.00016 0.00196
R4
0.00042 0.00000 -0.00061 0.37441
A1
-0.00292 0.00176 0.00204 -0.00037 0.00425
A2
0.00298 0.00145 0.00079 -0.00126 -0.00175
A3
0.00136 0.00032 0.00560 -0.00379 0.00153

A4
A5
A2
A3
A4
A5

0.00000
0.00000
A2
0.16714
0.01614
0.00000
0.00000

0.00000
0.00000
A3

0.00000
0.00000
A4

0.03701
0.00000 0.14636
0.00000 -0.00097

0.00000
0.00000
A5

0.00000
0.00000

0.00142
ITU= 0
Eigenvalues --0.00027 0.00141 0.00490 0.03601 0.14637
Eigenvalues --0.16911 0.37446 0.80421 1.29181
Angle between quadratic step and forces= 80.68 degrees.
Linear search not attempted -- first point.
Iteration 1 RMS(Cart)= 0.00006489 RMS(Int)= 0.00000001
Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
ITry= 1 IFail=0 DXMaxC= 1.29D-04 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D
+00 Rises=F
Variable
Old X
-DE/DX Delta X Delta X Delta X
New X
(Linear)
(Quad) (Total)
R1
2.14279 0.00000 0.00000 0.00000 0.00000 2.14279
R2
2.25380 0.00000 0.00000 0.00000 0.00000 2.25381
R3
6.30794 0.00000 0.00000 -0.00009 -0.00009 6.30785
R4
1.40444 -0.00001 0.00000 -0.00002 -0.00002 1.40442
A1
1.50815 0.00000 0.00000 -0.00004 -0.00004 1.50810
A2
3.13751 0.00000 0.00000 0.00002 0.00002 3.13753
A3
1.17687 0.00000 0.00000 0.00001 0.00001 1.17688
A4
3.14158 0.00000 0.00000 0.00001 0.00001 3.14159
A5
3.14143 0.00000 0.00000 0.00017 0.00017 3.14159
Item
Value
Threshold Converged?
Maximum Force
0.000007
0.000450
YES
RMS
Force
0.000003
0.000300
YES
Maximum Displacement
0.000129
0.001800
YES
RMS
Displacement
0.000065
0.001200
YES
Predicted change in Energy=-1.412479D-10
Optimization completed.
-- Stationary point found.
---------------------------! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------------------------------! Name Definition
Value
Derivative Info.
!
------------------------------------------------------------------------------! R1
R(1,2)
1.1339
-DE/DX =
0.0
!
! R2
R(1,3)
1.1927
-DE/DX =
0.0
!
! R3
R(2,4)
3.338
-DE/DX =
0.0
!
! R4
R(4,5)
0.7432
-DE/DX =
0.0
!
! A1
A(2,4,5)
86.4106
-DE/DX =
0.0
!
! A2
L(2,1,3,5,-1)
179.7662
-DE/DX =
0.0
!
! A3
L(1,2,4,5,-1)
67.4298
-DE/DX =
0.0
!
! A4
L(2,1,3,5,-2)
179.9995
-DE/DX =
0.0
!

! A5

L(1,2,4,5,-2)

179.9905

-DE/DX =

0.0

!
------------------------------------------------------------------------------GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Leave Link 103 at Fri Oct 30 15:59:53 2015, MaxMem= 536870912 cpu:
.0
(Enter /apps/gaussian/g09/l9999.exe)
1\1\GINC-MMM259\Freq\RB3LYP\6-31G(d)\H2N2O1\FMUTUNGA\30-Oct-2015\0\\#P
Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\vd
w H2-N2O\\0,1\N,0.5697541047,0.179235284,-0.0212125402\N,0.8928044624,
0.9669124465,-0.7701925157\O,0.2345264978,-0.6495005489,0.7682535195\H
,3.4145426763,-0.0921808501,1.1433187928\H,2.9176092588,-0.5375083315,
1.4705587437\\Version=EM64L-G09RevD.01\State=1-A\HF=-185.8389344\RMSD=
1.485e-09\RMSF=3.009e-06\ZeroPoint=0.0229278\Thermal=0.0285105\Dipole=
-0.0138972,0.0093766,-0.0143606\DipoleDeriv=0.4031841,0.2971889,-0.287
7746,0.252336,1.0259539,-0.706138,-0.2394863,-0.6923953,0.9702283,-0.1
787238,-0.0914025,0.0892055,-0.0821594,-0.3823248,0.2263221,0.0792552,
0.2234853,-0.3650282,-0.2456395,-0.2063583,0.1918036,-0.1754682,-0.646
4217,0.4843198,0.1585446,0.4748606,-0.609229,0.003234,0.0129487,-0.011
9421,-0.0012493,-0.0054682,0.0019587,0.0033423,0.006313,-0.0090674,0.0
179452,-0.0123768,0.0187077,0.0065409,0.0082608,-0.0064625,-0.0016557,
-0.0122637,0.0130963\Polar=12.5981283,5.9197877,19.135636,-4.8215152,10.6760194,17.5505068\PG=C01 [X(H2N2O1)]\NImag=0\\0.27826725,0.3573688
4,1.00875909,-0.33967351,-0.83518909,0.92628180,-0.15920105,-0.2256295
8,0.21473544,0.13534317,-0.22464503,-0.61674533,0.52268539,0.24611073,
0.63511079,0.21367495,0.52238227,-0.56417806,-0.23404839,-0.57117427,0
.57767592,-0.11774085,-0.13188724,0.12554610,0.02363695,-0.02101351,0.
01981308,0.09501141,-0.13300375,-0.39147194,0.31168618,-0.02074010,-0.
01853152,0.04891172,0.15348335,0.40992915,0.12674862,0.31202966,-0.361
17470,0.01951823,0.04882673,-0.01377974,-0.14573475,-0.36050448,0.3748
2522,-0.00060269,-0.00175695,0.00172712,0.00043619,0.00051132,-0.00037
110,-0.00066202,0.00081270,-0.00117944,0.16842836,0.00037413,0.0000108
8,0.00003188,-0.00000968,0.00009309,-0.00026359,-0.00027318,-0.0000598
1,0.00033677,0.14966666,0.13467041,-0.00056756,-0.00062168,0.00042923,
0.00018986,-0.00010384,0.00002102,-0.00001039,0.00066985,-0.00039361,0.10976747,-0.09836408,0.07300625,-0.00072266,0.00190493,-0.00233514,0.00021526,-0.00096352,0.00093145,-0.00024549,-0.00055221,0.00064733,0.16759984,-0.14975793,0.11015556,0.16878324,-0.00009419,-0.00055269,0
.00078563,0.00026862,0.00007298,0.00014388,-0.00030942,0.00013412,-0.0
0068869,-0.14923373,-0.13471457,0.09841975,0.14936873,0.13506016,-0.00
018250,0.00139883,-0.00135828,-0.00039514,-0.00023401,0.00026086,0.000
38595,-0.00076327,0.00052282,0.10959089,0.09825902,-0.07306289,-0.1093
9920,-0.09866057,0.07363749\\-0.00000275,-0.00000244,0.00000003,0.0000
0081,-0.00000027,0.00000150,0.00000203,0.00000315,-0.00000201,0.000004
66,0.00000395,-0.00000307,-0.00000476,-0.00000439,0.00000355\\\@
Everywhere is walking distance if you have the time.
-- Steven Wright
Job cpu time:
0 days 0 hours 0 minutes 10.4 seconds.
File lengths (MBytes): RWF=
328 Int=
0 D2E=
0 Chk=
8
Normal termination of Gaussian 09 at Fri Oct 30 15:59:53 2015.

8 Scr=

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