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Entering Gaussian System, Link 0=g09
Input=di-h-h-endiin-zzz-1b2-f01a-631s.gjf
Output=di-h-h-endiin-zzz-1b2-f01a-631s.log
Initial command:
/opt/g09/l1.exe /scratch/g09/Gau-18813.inp -scrdir=/scratch/g09/
Entering Link 1 = /opt/g09/l1.exe PID= 18815.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.02,
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, 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, 2009.
******************************************
Gaussian 09: EM64L-G09RevA.02 11-Jun-2009
24-Feb-2015
******************************************
%chk=di-h-h-endiin-zzz-1b2-f01a
%mem=5000MB
%nprocshared=8
Will use up to 8 processors via shared memory.
----------------------------------------------------------------------
#p freq 6-31g* rb2plypd=fc temperature=298.15 pressure=1.000 scale=1.0
00
----------------------------------------------------------------------
1/10=4,30=1,38=1,111=298150,112=1000,113=1000000/1,3;
2/12=2,17=6,18=5,40=1/2;
3/5=1,6=6,7=1,11=1,16=1,25=1,30=1,71=2,74=-49,116=1/1,2,3;
4//1;
5/5=2,38=5,98=1/2;
8/6=3,8=1,10=2,19=11,30=-1/1;
9/15=3,16=-3/6;
11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=3/1,2,10;
10/6=2,21=1/2;
8/6=4,8=1,10=2,19=11,30=-1/11,4;
10/5=1,20=4/2;
11/12=2,14=11,16=1,17=2,28=-2,42=3/2,10,12;
6/7=2,8=2,9=2,10=2/1;
7/8=1,10=1,12=2,25=1,44=2/1,2,3,16;
1/10=4,30=1/3;
99//99;
Leave Link 1 at Tue Feb 24 17:55:46 2015, MaxMem= 655360000 cpu: 0.2
(Enter /opt/g09/l101.exe)
---
xxx
---
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C -0.44042 -0.24992 -0.53837
C -1.58878 -0.85845 -0.31624
C 1.58876 0.85838 0.31637
C 0.44046 0.24977 0.53851
C -2.72139 -1.4992 -0.00362
C 2.72134 1.49921 0.00381
C -4.00059 -0.90231 0.15553
C 4.00055 0.90238 -0.15548
H -0.09946 -0.08795 -1.5576
H 0.09954 0.08771 1.55773
C 4.24683 -0.4701 -0.04057
C 4.48395 -1.66453 0.05902
H 4.67598 -2.70928 0.144
C -4.24682 0.47017 0.04041
C -4.48389 1.66459 -0.05937
H -4.67588 2.70934 -0.14451
H -2.67663 -2.58192 0.11831
H -4.83877 -1.55593 0.38035
H 4.83871 1.55607 -0.38023
H 2.67655 2.58196 -0.11796
NAtoms= 20 NQM= 20 NQMF= 0 NMic= 0 NMicF= 0 NTot= 20.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1 2 3 4 5 6 7 8 9 10
IAtWgt= 12 12 12 12 12 12 12 12 1 1
AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250
NucSpn= 0 0 0 0 0 0 0 0 1 1
AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460
Atom 11 12 13 14 15 16 17 18 19 20
IAtWgt= 12 12 1 12 12 1 1 1 1 1
AtmWgt= 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250
NucSpn= 0 0 1 0 0 1 1 1 1 1
AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 0.0000000 2.7928460 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460
Leave Link 101 at Tue Feb 24 17:55:46 2015, MaxMem= 655360000 cpu: 0.3
(Enter /opt/g09/l103.exe)
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
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 Tue Feb 24 17:55:46 2015, MaxMem= 655360000 cpu: 0.1
(Enter /opt/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.440424 -0.249919 -0.538373
2 6 0 -1.588779 -0.858446 -0.316235
3 6 0 1.588762 0.858381 0.316368
4 6 0 0.440456 0.249765 0.538507
5 6 0 -2.721391 -1.499199 -0.003622
6 6 0 2.721343 1.499214 0.003812
7 6 0 -4.000585 -0.902306 0.155534
8 6 0 4.000549 0.902384 -0.155484
9 1 0 -0.099463 -0.087951 -1.557595
10 1 0 0.099540 0.087711 1.557731
11 6 0 4.246834 -0.470102 -0.040573
12 6 0 4.483947 -1.664526 0.059015
13 1 0 4.675978 -2.709281 0.143998
14 6 0 -4.246823 0.470170 0.040409
15 6 0 -4.483894 1.664587 -0.059374
16 1 0 -4.675882 2.709337 -0.144512
17 1 0 -2.676629 -2.581922 0.118311
18 1 0 -4.838771 -1.555934 0.380354
19 1 0 4.838708 1.556072 -0.380231
20 1 0 2.676546 2.581955 -0.117957
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.318472 0.000000
3 C 2.465057 3.666667 0.000000
4 C 1.478277 2.465058 1.318471 0.000000
5 C 2.655084 1.338320 4.923210 3.653773 0.000000
6 C 3.653793 4.923225 1.338319 2.655083 6.214007
7 C 3.685358 2.457905 5.862311 4.603996 1.420545
8 C 4.603982 5.862333 2.457905 3.685349 7.139688
9 H 1.086877 2.086312 2.693953 2.190710 3.358714
10 H 2.190709 2.693953 2.086312 1.086878 3.593572
11 C 4.718758 5.855013 2.992928 3.916894 7.043903
12 C 5.158238 6.137473 3.848816 4.499360 7.207507
13 H 5.717662 6.548632 4.721104 5.181818 7.497143
14 C 3.916911 2.992927 5.854990 4.718820 2.491445
15 C 4.499380 3.848813 6.137451 5.158334 3.622025
16 H 5.181836 4.721098 6.548604 5.717773 4.642377
17 H 3.296981 2.083895 5.483473 4.232167 1.090486
18 H 4.679230 3.396200 6.866308 5.581738 2.152662
19 H 5.581742 6.866337 3.396200 4.679224 8.162819
20 H 4.232229 5.483491 2.083895 3.296992 6.768058
6 7 8 9 10
6 C 0.000000
7 C 7.139652 0.000000
8 C 1.420545 8.208032 0.000000
9 H 3.593610 4.337826 4.444860 0.000000
10 H 3.358699 4.444920 4.337818 3.126614 0.000000
11 C 2.491445 8.261064 1.399135 4.619274 4.479484
12 C 3.622026 8.519248 2.620822 5.109468 4.953737
13 H 4.642379 8.862733 3.686464 5.707156 5.546674
14 C 7.043835 1.399134 8.261013 4.479477 4.619460
15 C 7.207412 2.620823 8.519153 4.953715 5.109739
16 H 7.497022 3.686464 8.862599 5.546642 5.707470
17 H 6.768078 2.139008 7.536581 3.958578 4.111689
18 H 8.162784 1.086430 9.190431 5.326505 5.336169
19 H 2.152663 9.190417 1.086430 5.336153 5.326490
20 H 1.090487 7.536508 2.139007 4.111834 3.958553
11 12 13 14 15
11 C 0.000000
12 C 1.221797 0.000000
13 H 2.287390 1.065651 0.000000
14 C 8.545928 8.987971 9.472910 0.000000
15 C 8.987929 9.566566 10.152602 1.221798 0.000000
16 H 9.472829 10.152565 10.812120 2.287391 1.065650
17 H 7.240122 7.219348 7.353755 3.433197 4.618508
18 H 9.159936 9.328886 9.587310 2.138004 3.269718
19 H 2.138005 3.269716 4.300527 9.159858 9.328753
20 H 3.433197 4.618508 5.662467 7.240011 7.219203
16 17 18 19 20
16 H 0.000000
17 H 5.662465 0.000000
18 H 4.300529 2.407525 0.000000
19 H 9.587127 8.593709 10.193953 0.000000
20 H 7.353579 7.441635 8.593627 2.407523 0.000000
Stoichiometry C12H8
Framework group C1[X(C12H8)]
Deg. of freedom 54
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 6 0 -0.440424 -0.249919 -0.538373
2 6 0 -1.588779 -0.858446 -0.316235
3 6 0 1.588762 0.858381 0.316368
4 6 0 0.440456 0.249765 0.538507
5 6 0 -2.721391 -1.499199 -0.003622
6 6 0 2.721343 1.499214 0.003812
7 6 0 -4.000585 -0.902306 0.155534
8 6 0 4.000549 0.902384 -0.155484
9 1 0 -0.099463 -0.087951 -1.557595
10 1 0 0.099540 0.087711 1.557731
11 6 0 4.246834 -0.470102 -0.040573
12 6 0 4.483947 -1.664526 0.059015
13 1 0 4.675978 -2.709281 0.143998
14 6 0 -4.246823 0.470170 0.040409
15 6 0 -4.483894 1.664587 -0.059374
16 1 0 -4.675882 2.709337 -0.144512
17 1 0 -2.676629 -2.581922 0.118311
18 1 0 -4.838771 -1.555934 0.380354
19 1 0 4.838708 1.556072 -0.380231
20 1 0 2.676546 2.581955 -0.117957
---------------------------------------------------------------------
Rotational constants (GHZ): 2.3737730 0.3038062 0.2737954
Leave Link 202 at Tue Feb 24 17:55:46 2015, MaxMem= 655360000 cpu: 0.0
(Enter /opt/g09/l301.exe)
Standard basis: 6-31G(d) (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are 196 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
196 basis functions, 368 primitive gaussians, 196 cartesian basis functions
40 alpha electrons 40 beta electrons
nuclear repulsion energy 490.8461836973 Hartrees.
IExCor= 419 DFT=T Ex+Corr=B2PLYPD ExCW=0 ScaHFX= 0.530000
ScaDFX= 0.470000 0.470000 0.730000 0.730000 ScalE2= 0.270000 0.270000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0
NAtoms= 20 NActive= 20 NUniq= 20 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
R6Disp: Dispersion energy = -0.0069260953 Hartrees.
Nuclear repulsion after empirical dispersion term = 490.8392576020 Hartrees.
Leave Link 301 at Tue Feb 24 17:55:46 2015, MaxMem= 655360000 cpu: 0.3
(Enter /opt/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= 196 RedAO= T NBF= 196
NBsUse= 196 1.00D-06 NBFU= 196
Precomputing XC quadrature grid using
IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10.
NRdTot= 1264 NPtTot= 161020 NUsed= 170141 NTot= 170173
NSgBfM= 195 195 195 195 195 NAtAll= 20 20.
Leave Link 302 at Tue Feb 24 17:55:46 2015, MaxMem= 655360000 cpu: 1.4
(Enter /opt/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Feb 24 17:55:46 2015, MaxMem= 655360000 cpu: 0.2
(Enter /opt/g09/l401.exe)
Harris functional with IExCor= 419 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 419 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
Harris En= -461.889863247343
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(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 of the initial guess is 1-A.
Leave Link 401 at Tue Feb 24 17:55:47 2015, MaxMem= 655360000 cpu: 2.2
(Enter /opt/g09/l502.exe)
Closed shell SCF:
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
169948 words used for storage of precomputed grid.
Keep R1 ints in memory in canonical form, NReq=190499459.
IEnd= 306386 IEndB= 306386 NGot= 655360000 MDV= 468738368
LenX= 468738368 LenY= 468699511
Symmetry not used in FoFDir.
MinBra= 0 MaxBra= 2 Meth= 1.
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E= -460.343254664786
DIIS: error= 4.46D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -460.343254664786 IErMin= 1 ErrMin= 4.46D-02
ErrMax= 4.46D-02 EMaxC= 1.00D-01 BMatC= 3.23D-01 BMatP= 3.23D-01
IDIUse=3 WtCom= 5.54D-01 WtEn= 4.46D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.060 Goal= None Shift= 0.000
GapD= 0.060 DampG=0.500 DampE=0.500 DampFc=0.2500 IDamp=-1.
Damping current iteration by 2.50D-01
RMSDP=7.38D-03 MaxDP=1.61D-01 OVMax= 1.36D-01
Cycle 2 Pass 0 IDiag 1:
E= -460.452918412339 Delta-E= -0.109663747553 Rises=F Damp=T
DIIS: error= 2.87D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -460.452918412339 IErMin= 2 ErrMin= 2.87D-02
ErrMax= 2.87D-02 EMaxC= 1.00D-01 BMatC= 1.38D-01 BMatP= 3.23D-01
IDIUse=3 WtCom= 7.13D-01 WtEn= 2.87D-01
Coeff-Com: -0.171D+01 0.271D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.122D+01 0.222D+01
Gap= 0.059 Goal= None Shift= 0.000
RMSDP=4.73D-03 MaxDP=1.31D-01 DE=-1.10D-01 OVMax= 4.30D-02
Cycle 3 Pass 0 IDiag 1:
E= -460.685391951935 Delta-E= -0.232473539597 Rises=F Damp=F
DIIS: error= 2.45D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -460.685391951935 IErMin= 3 ErrMin= 2.45D-03
ErrMax= 2.45D-03 EMaxC= 1.00D-01 BMatC= 2.03D-03 BMatP= 1.38D-01
IDIUse=3 WtCom= 9.76D-01 WtEn= 2.45D-02
Coeff-Com: 0.112D+00-0.101D+00 0.989D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.109D+00-0.982D-01 0.989D+00
Gap= 0.059 Goal= None Shift= 0.000
RMSDP=4.28D-04 MaxDP=9.98D-03 DE=-2.32D-01 OVMax= 2.10D-02
Cycle 4 Pass 0 IDiag 1:
E= -460.686196106892 Delta-E= -0.000804154957 Rises=F Damp=F
DIIS: error= 2.37D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -460.686196106892 IErMin= 4 ErrMin= 2.37D-03
ErrMax= 2.37D-03 EMaxC= 1.00D-01 BMatC= 1.30D-03 BMatP= 2.03D-03
IDIUse=3 WtCom= 9.76D-01 WtEn= 2.37D-02
Coeff-Com: 0.200D+00-0.273D+00 0.535D+00 0.538D+00
Coeff-En: 0.000D+00 0.000D+00 0.341D+00 0.659D+00
Coeff: 0.195D+00-0.266D+00 0.530D+00 0.541D+00
Gap= 0.059 Goal= None Shift= 0.000
RMSDP=2.09D-04 MaxDP=5.39D-03 DE=-8.04D-04 OVMax= 1.08D-02
Cycle 5 Pass 0 IDiag 1:
E= -460.687475658196 Delta-E= -0.001279551304 Rises=F Damp=F
DIIS: error= 2.66D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -460.687475658196 IErMin= 5 ErrMin= 2.66D-04
ErrMax= 2.66D-04 EMaxC= 1.00D-01 BMatC= 2.16D-05 BMatP= 1.30D-03
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.66D-03
Coeff-Com: 0.638D-01-0.886D-01 0.139D+00 0.191D+00 0.695D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.636D-01-0.884D-01 0.139D+00 0.190D+00 0.696D+00
Gap= 0.059 Goal= None Shift= 0.000
RMSDP=3.26D-05 MaxDP=7.40D-04 DE=-1.28D-03 OVMax= 1.52D-03
Cycle 6 Pass 0 IDiag 1:
E= -460.687496773491 Delta-E= -0.000021115294 Rises=F Damp=F
DIIS: error= 8.52D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -460.687496773491 IErMin= 6 ErrMin= 8.52D-05
ErrMax= 8.52D-05 EMaxC= 1.00D-01 BMatC= 1.62D-06 BMatP= 2.16D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.757D-02-0.108D-01 0.701D-02 0.230D-01 0.227D+00 0.746D+00
Coeff: 0.757D-02-0.108D-01 0.701D-02 0.230D-01 0.227D+00 0.746D+00
Gap= 0.059 Goal= None Shift= 0.000
RMSDP=1.32D-05 MaxDP=4.99D-04 DE=-2.11D-05 OVMax= 1.63D-03
Cycle 7 Pass 0 IDiag 1:
E= -460.687497209797 Delta-E= -0.000000436306 Rises=F Damp=F
DIIS: error= 1.36D-04 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -460.687497209797 IErMin= 6 ErrMin= 8.52D-05
ErrMax= 1.36D-04 EMaxC= 1.00D-01 BMatC= 1.11D-06 BMatP= 1.62D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.352D-03-0.671D-03-0.597D-02 0.471D-03 0.973D-01 0.498D+00
Coeff-Com: 0.410D+00
Coeff: 0.352D-03-0.671D-03-0.597D-02 0.471D-03 0.973D-01 0.498D+00
Coeff: 0.410D+00
Gap= 0.059 Goal= None Shift= 0.000
RMSDP=1.70D-05 MaxDP=5.37D-04 DE=-4.36D-07 OVMax= 3.01D-03
Cycle 8 Pass 0 IDiag 1:
E= -460.687495761175 Delta-E= 0.000001448622 Rises=F Damp=F
DIIS: error= 2.06D-04 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 7 EnMin= -460.687497209797 IErMin= 6 ErrMin= 8.52D-05
ErrMax= 2.06D-04 EMaxC= 1.00D-01 BMatC= 1.95D-06 BMatP= 1.11D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.349D-02 0.477D-02-0.109D-01-0.117D-01-0.144D-02 0.214D+00
Coeff-Com: 0.499D+00 0.310D+00
Coeff: -0.349D-02 0.477D-02-0.109D-01-0.117D-01-0.144D-02 0.214D+00
Coeff: 0.499D+00 0.310D+00
Gap= 0.059 Goal= None Shift= 0.000
RMSDP=1.12D-05 MaxDP=3.62D-04 DE= 1.45D-06 OVMax= 1.98D-03
Cycle 9 Pass 0 IDiag 1:
E= -460.687498873893 Delta-E= -0.000003112718 Rises=F Damp=F
DIIS: error= 1.96D-05 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -460.687498873893 IErMin= 9 ErrMin= 1.96D-05
ErrMax= 1.96D-05 EMaxC= 1.00D-01 BMatC= 6.71D-08 BMatP= 1.11D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.261D-02 0.360D-02-0.654D-02-0.882D-02-0.217D-01 0.523D-01
Coeff-Com: 0.268D+00 0.215D+00 0.501D+00
Coeff: -0.261D-02 0.360D-02-0.654D-02-0.882D-02-0.217D-01 0.523D-01
Coeff: 0.268D+00 0.215D+00 0.501D+00
Gap= 0.059 Goal= None Shift= 0.000
RMSDP=1.65D-06 MaxDP=4.15D-05 DE=-3.11D-06 OVMax= 1.90D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 10 Pass 1 IDiag 1:
E= -460.687514337377 Delta-E= -0.000015463484 Rises=F Damp=F
DIIS: error= 3.87D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -460.687514337377 IErMin= 1 ErrMin= 3.87D-06
ErrMax= 3.87D-06 EMaxC= 1.00D-01 BMatC= 4.60D-09 BMatP= 4.60D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.059 Goal= None Shift= 0.000
RMSDP=1.65D-06 MaxDP=4.15D-05 DE=-1.55D-05 OVMax= 7.19D-05
Cycle 11 Pass 1 IDiag 1:
E= -460.687514347257 Delta-E= -0.000000009879 Rises=F Damp=F
DIIS: error= 3.63D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -460.687514347257 IErMin= 2 ErrMin= 3.63D-06
ErrMax= 3.63D-06 EMaxC= 1.00D-01 BMatC= 2.90D-09 BMatP= 4.60D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.409D+00 0.591D+00
Coeff: 0.409D+00 0.591D+00
Gap= 0.059 Goal= None Shift= 0.000
RMSDP=6.38D-07 MaxDP=1.54D-05 DE=-9.88D-09 OVMax= 8.96D-05
Cycle 12 Pass 1 IDiag 1:
E= -460.687514347634 Delta-E= -0.000000000377 Rises=F Damp=F
DIIS: error= 7.07D-06 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -460.687514347634 IErMin= 2 ErrMin= 3.63D-06
ErrMax= 7.07D-06 EMaxC= 1.00D-01 BMatC= 3.11D-09 BMatP= 2.90D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.845D-01 0.487D+00 0.428D+00
Coeff: 0.845D-01 0.487D+00 0.428D+00
Gap= 0.059 Goal= None Shift= 0.000
RMSDP=8.49D-07 MaxDP=2.54D-05 DE=-3.77D-10 OVMax= 1.48D-04
Cycle 13 Pass 1 IDiag 1:
E= -460.687514345995 Delta-E= 0.000000001638 Rises=F Damp=F
DIIS: error= 9.71D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 3 EnMin= -460.687514347634 IErMin= 2 ErrMin= 3.63D-06
ErrMax= 9.71D-06 EMaxC= 1.00D-01 BMatC= 4.63D-09 BMatP= 2.90D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.109D+00 0.289D+00 0.518D+00 0.302D+00
Coeff: -0.109D+00 0.289D+00 0.518D+00 0.302D+00
Gap= 0.059 Goal= None Shift= 0.000
RMSDP=5.31D-07 MaxDP=1.56D-05 DE= 1.64D-09 OVMax= 8.95D-05
Cycle 14 Pass 1 IDiag 1:
E= -460.687514354039 Delta-E= -0.000000008043 Rises=F Damp=F
DIIS: error= 1.51D-06 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -460.687514354039 IErMin= 5 ErrMin= 1.51D-06
ErrMax= 1.51D-06 EMaxC= 1.00D-01 BMatC= 7.24D-11 BMatP= 2.90D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.367D-01-0.697D-01-0.290D-01 0.333D-01 0.110D+01
Coeff: -0.367D-01-0.697D-01-0.290D-01 0.333D-01 0.110D+01
Gap= 0.059 Goal= None Shift= 0.000
RMSDP=2.43D-07 MaxDP=5.45D-06 DE=-8.04D-09 OVMax= 3.28D-05
Cycle 15 Pass 1 IDiag 1:
E= -460.687514354838 Delta-E= -0.000000000799 Rises=F Damp=F
DIIS: error= 9.44D-07 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -460.687514354838 IErMin= 6 ErrMin= 9.44D-07
ErrMax= 9.44D-07 EMaxC= 1.00D-01 BMatC= 4.47D-11 BMatP= 7.24D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.362D-01-0.189D+00-0.280D+00-0.130D+00 0.734D+00 0.828D+00
Coeff: 0.362D-01-0.189D+00-0.280D+00-0.130D+00 0.734D+00 0.828D+00
Gap= 0.059 Goal= None Shift= 0.000
RMSDP=2.04D-07 MaxDP=4.77D-06 DE=-7.99D-10 OVMax= 2.82D-05
Cycle 16 Pass 1 IDiag 1:
E= -460.687514355214 Delta-E= -0.000000000377 Rises=F Damp=F
DIIS: error= 3.97D-07 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -460.687514355214 IErMin= 7 ErrMin= 3.97D-07
ErrMax= 3.97D-07 EMaxC= 1.00D-01 BMatC= 5.04D-12 BMatP= 4.47D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.143D-01-0.328D-01-0.577D-01-0.354D-01-0.629D-01 0.153D+00
Coeff-Com: 0.102D+01
Coeff: 0.143D-01-0.328D-01-0.577D-01-0.354D-01-0.629D-01 0.153D+00
Coeff: 0.102D+01
Gap= 0.059 Goal= None Shift= 0.000
RMSDP=9.64D-08 MaxDP=2.33D-06 DE=-3.77D-10 OVMax= 1.36D-05
Cycle 17 Pass 1 IDiag 1:
E= -460.687514355287 Delta-E= -0.000000000073 Rises=F Damp=F
DIIS: error= 1.57D-07 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -460.687514355287 IErMin= 8 ErrMin= 1.57D-07
ErrMax= 1.57D-07 EMaxC= 1.00D-01 BMatC= 1.43D-12 BMatP= 5.04D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.584D-02 0.424D-01 0.620D-01 0.284D-01-0.183D+00-0.226D+00
Coeff-Com: 0.214D+00 0.107D+01
Coeff: -0.584D-02 0.424D-01 0.620D-01 0.284D-01-0.183D+00-0.226D+00
Coeff: 0.214D+00 0.107D+01
Gap= 0.059 Goal= None Shift= 0.000
RMSDP=4.42D-08 MaxDP=1.06D-06 DE=-7.30D-11 OVMax= 5.92D-06
Cycle 18 Pass 1 IDiag 1:
E= -460.687514355308 Delta-E= -0.000000000020 Rises=F Damp=F
DIIS: error= 4.20D-08 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -460.687514355308 IErMin= 9 ErrMin= 4.20D-08
ErrMax= 4.20D-08 EMaxC= 1.00D-01 BMatC= 2.34D-13 BMatP= 1.43D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.512D-02 0.200D-01 0.310D-01 0.160D-01-0.417D-01-0.114D+00
Coeff-Com: -0.137D+00 0.363D+00 0.868D+00
Coeff: -0.512D-02 0.200D-01 0.310D-01 0.160D-01-0.417D-01-0.114D+00
Coeff: -0.137D+00 0.363D+00 0.868D+00
Gap= 0.059 Goal= None Shift= 0.000
RMSDP=1.55D-08 MaxDP=3.55D-07 DE=-2.05D-11 OVMax= 1.96D-06
Cycle 19 Pass 1 IDiag 1:
E= -460.687514355304 Delta-E= 0.000000000004 Rises=F Damp=F
DIIS: error= 9.90D-09 at cycle 10 NSaved= 10.
NSaved=10 IEnMin= 9 EnMin= -460.687514355308 IErMin=10 ErrMin= 9.90D-09
ErrMax= 9.90D-09 EMaxC= 1.00D-01 BMatC= 1.43D-14 BMatP= 2.34D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.774D-04-0.201D-02-0.276D-02-0.108D-02 0.127D-01 0.112D-01
Coeff-Com: -0.360D-01-0.708D-01 0.104D+00 0.985D+00
Coeff: 0.774D-04-0.201D-02-0.276D-02-0.108D-02 0.127D-01 0.112D-01
Coeff: -0.360D-01-0.708D-01 0.104D+00 0.985D+00
Gap= 0.059 Goal= None Shift= 0.000
RMSDP=3.08D-09 MaxDP=5.59D-08 DE= 3.87D-12 OVMax= 3.10D-07
SCF Done: E(RB2PLYPD) = -460.687514355 A.U. after 19 cycles
Convg = 0.3078D-08 -V/T = 2.0072
KE= 4.574147665195D+02 PE=-2.050000949947D+03 EE= 6.410594114704D+02
Leave Link 502 at Tue Feb 24 17:55:58 2015, MaxMem= 655360000 cpu: 86.5
(Enter /opt/g09/l801.exe)
ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Largest valence mixing into a core orbital is 1.15D-04
Largest core mixing into a valence orbital is 2.66D-05
Range of M.O.s used for correlation: 13 196
NBasis= 196 NAE= 40 NBE= 40 NFC= 12 NFV= 0
NROrb= 184 NOA= 28 NOB= 28 NVA= 156 NVB= 156
**** Warning!!: The largest alpha MO coefficient is 0.14891638D+02
**** Warning!!: The smallest alpha delta epsilon is 0.59075300D-01
Leave Link 801 at Tue Feb 24 17:55:58 2015, MaxMem= 655360000 cpu: 0.3
(Enter /opt/g09/l906.exe)
DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000
Frozen-core derivative calculation, NFC= 12 NFV= 0.
FulOut=F Deriv=T AODrv=T NAtomX= 20
MMem= 0 MDisk= 28 MDiskD= 28
W3Min= 1536640 MinDsk= 4226074 NBas6D= 196
NBas2D= 19630 NTT= 19306 LW2= 3000000
MDV= 654934735 MDiskM= 46268 NBas2p= 16420
Disk-based method using ON**2 memory for 28 occupieds at a time.
Permanent disk used for amplitudes= 48367800 words.
Estimated scratch disk usage= 349011952 words.
IMap= 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20
IMap= 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40
Actual scratch disk usage= 312955888 words.
JobTyp=1 Pass 1: I= 13 to 40 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T.
(rs|ai) integrals will be sorted in core.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.1689978296D+00 E2= -0.7305901901D-01
alpha-beta T2 = 0.1617322021D+01 E2= -0.4120663455D+00
beta-beta T2 = 0.1689978296D+00 E2= -0.7305901901D-01
The integrals were generated 1 times.
E2(B2PLYPD) = -0.5581843835D+00 E(B2PLYPD) = -0.46124569873878D+03
Leave Link 906 at Tue Feb 24 17:58:13 2015, MaxMem= 655360000 cpu: 949.7
(Enter /opt/g09/l1101.exe)
Using compressed Sx but separate Hx and Fx, NAtomX= 20.
Will process 21 centers per pass.
R6Disp: Adding dispersion energy 1st derivatives to the gradient.
Leave Link 1101 at Tue Feb 24 17:58:14 2015, MaxMem= 655360000 cpu: 2.4
(Enter /opt/g09/l1102.exe)
Leave Link 1102 at Tue Feb 24 17:58:14 2015, MaxMem= 655360000 cpu: 0.1
(Enter /opt/g09/l1110.exe)
Forming Gx(P) for the SCF density, NAtomX= 20.
Integral derivatives from FoFDir/FoFCou, PRISM(SPDF).
Do as many integral derivatives as possible in FoFDir.
G2DrvN: MDV= 655359736.
G2DrvN: will do 21 centers at a time, making 1 passes doing MaxLOS=2.
Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 0 NGrid= 0.
Symmetry not used in FoFCou.
FoFDir/FoFCou used for L=0 through L=2.
End of G2Drv Frequency-dependent properties file 721 does not exist.
End of G2Drv Frequency-dependent properties file 722 does not exist.
Leave Link 1110 at Tue Feb 24 17:58:54 2015, MaxMem= 655360000 cpu: 211.0
(Enter /opt/g09/l1002.exe)
Minotr: Closed shell wavefunction.
IDoAtm=11111111111111111111
Frozen-core window.
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=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
MDV= 655359796 using IRadAn= 2.
Generate precomputed XC quadrature information.
Keep R1 ints in memory in canonical form, NReq=187196419.
Symmetry not used in FoFDir.
MinBra= 0 MaxBra= 2 Meth= 1.
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0.
Solving linear equations simultaneously, MaxMat= 0.
There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5.
60 vectors produced by pass 0 Test12= 9.90D-15 1.59D-09 XBig12= 1.03D+04 1.01D+02.
AX will form 60 AO Fock derivatives at one time.
60 vectors produced by pass 1 Test12= 9.90D-15 1.59D-09 XBig12= 1.66D+03 1.89D+01.
60 vectors produced by pass 2 Test12= 9.90D-15 1.59D-09 XBig12= 5.61D+01 1.13D+00.
60 vectors produced by pass 3 Test12= 9.90D-15 1.59D-09 XBig12= 3.85D-01 7.73D-02.
60 vectors produced by pass 4 Test12= 9.90D-15 1.59D-09 XBig12= 1.51D-03 4.12D-03.
60 vectors produced by pass 5 Test12= 9.90D-15 1.59D-09 XBig12= 4.18D-06 3.07D-04.
43 vectors produced by pass 6 Test12= 9.90D-15 1.59D-09 XBig12= 1.21D-08 1.90D-05.
4 vectors produced by pass 7 Test12= 9.90D-15 1.59D-09 XBig12= 3.27D-11 6.84D-07.
2 vectors produced by pass 8 Test12= 9.90D-15 1.59D-09 XBig12= 6.97D-14 2.78D-08.
Inverted reduced A of dimension 409 with in-core refinement.
FullF1: Do perturbations 1 to 63.
Saving first derivative matrices.
End of Minotr Frequency-dependent properties file 721 does not exist.
End of Minotr Frequency-dependent properties file 722 does not exist.
Leave Link 1002 at Tue Feb 24 18:00:04 2015, MaxMem= 655360000 cpu: 403.1
(Enter /opt/g09/l811.exe)
MDV= 655360000.
DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000
Form MO integral derivatives with frozen-active canonical formalism.
MOERI=1 MOERIx=1 NAtoms= 20 NAtomX= 20.
Discarding MO integrals.
MO basis two electron integral derivatives will not be stored on disk.
IAlg= 3 DoFC=T DoPWx=T Debug=F.
Frozen-core window: NFC= 12 NFV= 0.
Reordered first order wavefunction length = 77875200
In DefCFB: NBatch= 1 ICI= 40 ICA=156 LFMax= 39
Large arrays: LIAPS= 958863360 LIARS= 128419200 words.
In StABat: MaxSiz= 15 MinSiz= 2 NAtomB= 14
DoIAMN: NPSUse= 8.
Leave Link 811 at Tue Feb 24 18:12:33 2015, MaxMem= 655360000 cpu: 4282.4
(Enter /opt/g09/l804.exe)
Frozen-core window: NFC= 12 NFV= 0.
Closed-shell transformation, MDV= 655360000 ITran=4 ISComp=1.
Semi-Direct transformation.
ModeAB= 4 MOrb= 40 LenV= 654397678
LASXX= 128981190 LTotXX= 128981190 LenRXX= 260164750
LTotAB= 131183560 MaxLAS= 117623520 LenRXY= 0
NonZer= 389145940 LenScr= 586008576 LnRSAI= 117623520
LnScr1= 177205248 LExtra= 0 Total= 1141002094
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 8
JobTyp=0 Pass 1: I= 1 to 40.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Begin second half transformation for I= 10.
Begin second half transformation for I= 20.
Begin second half transformation for I= 30.
Begin second half transformation for I= 40.
Complete sort for second half transformation.
Second half transformation complete.
SymMOI: orbitals are not symmetric.
DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.1689978296D+00 E2= -0.7305901901D-01
alpha-beta T2 = 0.1617322021D+01 E2= -0.4120663455D+00
beta-beta T2 = 0.1689978296D+00 E2= -0.7305901901D-01
E2(B2PLYPD) = -0.5581843835D+00 E(B2PLYPD) = -0.46124569873878D+03
Leave Link 804 at Tue Feb 24 18:15:19 2015, MaxMem= 655360000 cpu: 954.7
(Enter /opt/g09/l1002.exe)
Minotr: Closed shell wavefunction.
Computing MP2/KS-MP2 derivatives.
Using Z-Vector for PSCF gradient.
Skipping F1 and S1 gradient terms here.
IDoAtm=11111111111111111111
Frozen-core window.
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-10 RMS, and 1.0D-09 maximum.
NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
MDV= 655359796 using IRadAn= 0.
Generate precomputed XC quadrature information.
Keep R1 ints in memory in canonical form, NReq=187201137.
Symmetry not used in FoFDir.
MinBra= 0 MaxBra= 2 Meth= 1.
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0.
Solving linear equations separately, MaxMat= 0.
There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0.
LinEq1: Iter= 0 NonCon= 1 RMS=3.19D-03 Max=1.15D-01
AX will form 1 AO Fock derivatives at one time.
LinEq1: Iter= 1 NonCon= 1 RMS=8.55D-04 Max=3.22D-02
LinEq1: Iter= 2 NonCon= 1 RMS=4.42D-04 Max=2.38D-02
LinEq1: Iter= 3 NonCon= 1 RMS=3.12D-04 Max=1.46D-02
LinEq1: Iter= 4 NonCon= 1 RMS=1.23D-04 Max=4.40D-03
LinEq1: Iter= 5 NonCon= 1 RMS=1.03D-04 Max=3.05D-03
LinEq1: Iter= 6 NonCon= 1 RMS=6.77D-05 Max=3.44D-03
LinEq1: Iter= 7 NonCon= 1 RMS=1.79D-04 Max=1.03D-02
LinEq1: Iter= 8 NonCon= 1 RMS=1.28D-04 Max=2.97D-03
LinEq1: Iter= 9 NonCon= 1 RMS=6.44D-05 Max=1.21D-03
LinEq1: Iter= 10 NonCon= 1 RMS=2.20D-05 Max=6.44D-04
LinEq1: Iter= 11 NonCon= 1 RMS=1.33D-05 Max=4.13D-04
LinEq1: Iter= 12 NonCon= 1 RMS=4.31D-06 Max=8.26D-05
LinEq1: Iter= 13 NonCon= 1 RMS=9.30D-07 Max=2.18D-05
LinEq1: Iter= 14 NonCon= 1 RMS=1.71D-07 Max=2.69D-06
LinEq1: Iter= 15 NonCon= 1 RMS=4.18D-08 Max=6.69D-07
LinEq1: Iter= 16 NonCon= 1 RMS=2.08D-08 Max=4.65D-07
LinEq1: Iter= 17 NonCon= 1 RMS=9.06D-09 Max=2.52D-07
LinEq1: Iter= 18 NonCon= 1 RMS=6.01D-09 Max=9.98D-08
LinEq1: Iter= 19 NonCon= 1 RMS=1.75D-09 Max=3.11D-08
LinEq1: Iter= 20 NonCon= 1 RMS=5.60D-10 Max=1.24D-08
LinEq1: Iter= 21 NonCon= 1 RMS=4.00D-10 Max=1.41D-08
LinEq1: Iter= 22 NonCon= 1 RMS=1.77D-10 Max=4.07D-09
LinEq1: Iter= 23 NonCon= 0 RMS=4.27D-11 Max=9.63D-10
Linear equations converged to 1.000D-10 1.000D-09 after 23 iterations.
End of Minotr Frequency-dependent properties file 721 does not exist.
End of Minotr Frequency-dependent properties file 722 does not exist.
Leave Link 1002 at Tue Feb 24 18:16:03 2015, MaxMem= 655360000 cpu: 239.2
(Enter /opt/g09/l1102.exe)
Use density number 2.
Symmetrizing basis deriv contribution to polar:
IMax=3 JMax=2 DiffMx= 0.00D+00
Leave Link 1102 at Tue Feb 24 18:16:03 2015, MaxMem= 655360000 cpu: 0.8
(Enter /opt/g09/l1110.exe)
Forming Gx(P) for generalized density number 2 NAtomX= 20.
Integral derivatives from FoFDir/FoFCou, PRISM(SPDF).
Do as many integral derivatives as possible in FoFDir.
G2DrvN: MDV= 655359736.
G2DrvN: will do 21 centers at a time, making 1 passes doing MaxLOS=2.
Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 0 NGrid= 0.
Symmetry not used in FoFCou.
FoFDir/FoFCou used for L=0 through L=2.
End of G2Drv Frequency-dependent properties file 721 does not exist.
End of G2Drv Frequency-dependent properties file 722 does not exist.
Leave Link 1110 at Tue Feb 24 18:16:40 2015, MaxMem= 655360000 cpu: 216.2
(Enter /opt/g09/l1112.exe)
MP22nd: MDV= 655360000
DoSCS=T DFT=T ScalE2(SS,OS)= 0.270000 0.270000
Generate precomputed XC quadrature information.
This link is doing NAtomX= 20 total of 63 degrees of freedom.
Using ON3 I/O method in MakUI.
Frozen-core window: NFC= 12 NFV= 0.
Using Ix for Sx.
Use MO integrals over full window.
Using OV2 memory method for fx*t*t/D, MaxI= 40 DoOO2=F NP= 8.
R2 and R3 integrals will be kept in memory, NReq= 376563530.
Symmetry not used in FoFDir.
MinBra= 0 MaxBra= 2 Meth= 1.
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0.
DD1Dir will call FoFMem 1 times, MxPair= 3980
NAB= 1600 NAA= 780 NBB= 0.
Symmetry is being used.
R6Disp: Adding dispersion energy 1st derivatives to the gradient.
Discarding MO integrals.
Leave Link 1112 at Tue Feb 24 18:28:48 2015, MaxMem= 655360000 cpu: 5147.1
(Enter /opt/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)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(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 -- -10.65878 -10.65878 -10.65532 -10.65532 -10.65129
Alpha occ. eigenvalues -- -10.65090 -10.64921 -10.64914 -10.63308 -10.63308
Alpha occ. eigenvalues -- -10.62909 -10.62909 -0.95350 -0.93946 -0.90976
Alpha occ. eigenvalues -- -0.87021 -0.85042 -0.81425 -0.76368 -0.73883
Alpha occ. eigenvalues -- -0.64268 -0.63287 -0.59511 -0.59145 -0.57372
Alpha occ. eigenvalues -- -0.55565 -0.53254 -0.52728 -0.49127 -0.48856
Alpha occ. eigenvalues -- -0.47483 -0.39654 -0.39141 -0.37558 -0.31986
Alpha occ. eigenvalues -- -0.31970 -0.31751 -0.30829 -0.26931 -0.15910
Alpha virt. eigenvalues -- -0.10003 0.03483 0.07446 0.09073 0.10530
Alpha virt. eigenvalues -- 0.11066 0.14134 0.18205 0.18214 0.19661
Alpha virt. eigenvalues -- 0.20465 0.20892 0.21541 0.21651 0.22757
Alpha virt. eigenvalues -- 0.22816 0.24930 0.33029 0.34147 0.37897
Alpha virt. eigenvalues -- 0.42533 0.43105 0.46278 0.47261 0.49636
Alpha virt. eigenvalues -- 0.49645 0.51293 0.51643 0.54102 0.56775
Alpha virt. eigenvalues -- 0.58745 0.60431 0.60671 0.61474 0.62836
Alpha virt. eigenvalues -- 0.63247 0.66278 0.67051 0.67947 0.68174
Alpha virt. eigenvalues -- 0.69735 0.71109 0.72830 0.73145 0.75524
Alpha virt. eigenvalues -- 0.76227 0.76877 0.77769 0.81615 0.82502
Alpha virt. eigenvalues -- 0.83627 0.83632 0.86919 0.90697 0.91524
Alpha virt. eigenvalues -- 0.92486 0.93009 0.93950 0.94479 0.96751
Alpha virt. eigenvalues -- 0.97186 0.98102 0.98349 0.98938 1.02891
Alpha virt. eigenvalues -- 1.03677 1.04936 1.06284 1.11184 1.11195
Alpha virt. eigenvalues -- 1.15780 1.16124 1.18928 1.19520 1.28412
Alpha virt. eigenvalues -- 1.28449 1.33255 1.34146 1.36381 1.42394
Alpha virt. eigenvalues -- 1.45435 1.48264 1.52992 1.53463 1.53932
Alpha virt. eigenvalues -- 1.57119 1.58382 1.64177 1.65537 1.66349
Alpha virt. eigenvalues -- 1.66405 1.66896 1.67490 1.70501 1.72164
Alpha virt. eigenvalues -- 1.72221 1.75969 1.76934 1.80842 1.83855
Alpha virt. eigenvalues -- 1.88458 1.90081 1.92059 1.99623 2.03413
Alpha virt. eigenvalues -- 2.03692 2.03997 2.04775 2.06805 2.08048
Alpha virt. eigenvalues -- 2.08415 2.10400 2.12110 2.13539 2.18870
Alpha virt. eigenvalues -- 2.20587 2.23844 2.25571 2.29874 2.30387
Alpha virt. eigenvalues -- 2.35289 2.40589 2.41585 2.46209 2.51007
Alpha virt. eigenvalues -- 2.55098 2.66961 2.67464 2.71400 2.72815
Alpha virt. eigenvalues -- 2.83371 2.85679 2.86935 2.87279 2.89292
Alpha virt. eigenvalues -- 2.90458 3.04474 3.13033 3.24371 3.24505
Alpha virt. eigenvalues -- 3.38572 3.41026 3.58797 3.58955 4.21937
Alpha virt. eigenvalues -- 4.22579 4.26782 4.33882 4.35947 4.41488
Alpha virt. eigenvalues -- 4.46553 4.53610 4.69842 4.77271 4.96528
Alpha virt. eigenvalues -- 4.98303
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 5.232499 0.653552 -0.022920 0.279210 -0.169512 0.001434
2 C 0.653552 4.754577 -0.001453 -0.022924 0.502911 -0.000174
3 C -0.022920 -0.001453 4.754575 0.653549 -0.000173 0.502903
4 C 0.279210 -0.022924 0.653549 5.232517 0.001433 -0.169522
5 C -0.169512 0.502911 -0.000173 0.001433 5.201472 -0.000001
6 C 0.001434 -0.000174 0.502903 -0.169522 -0.000001 5.201495
7 C 0.003827 -0.025608 0.000006 0.000163 0.422343 0.000000
8 C 0.000163 0.000006 -0.025608 0.003827 0.000000 0.422344
9 H 0.365498 -0.022182 -0.014491 -0.045781 0.003382 0.000365
10 H -0.045781 -0.014492 -0.022183 0.365499 0.000365 0.003382
11 C 0.000037 -0.000003 -0.012230 -0.001141 0.000000 -0.021640
12 C -0.000004 -0.000001 -0.002269 -0.000613 0.000000 0.005940
13 H 0.000000 0.000000 0.000031 0.000006 0.000000 -0.000037
14 C -0.001141 -0.012228 -0.000003 0.000037 -0.021640 0.000000
15 C -0.000613 -0.002268 -0.000001 -0.000004 0.005940 0.000000
16 H 0.000006 0.000031 0.000000 0.000000 -0.000037 0.000000
17 H 0.001552 -0.020326 0.000005 0.000074 0.359402 0.000000
18 H -0.000094 0.001434 0.000000 -0.000001 -0.041744 0.000000
19 H -0.000001 0.000000 0.001434 -0.000094 0.000000 -0.041744
20 H 0.000074 0.000005 -0.020323 0.001552 0.000000 0.359399
7 8 9 10 11 12
1 C 0.003827 0.000163 0.365498 -0.045781 0.000037 -0.000004
2 C -0.025608 0.000006 -0.022182 -0.014492 -0.000003 -0.000001
3 C 0.000006 -0.025608 -0.014491 -0.022183 -0.012230 -0.002269
4 C 0.000163 0.003827 -0.045781 0.365499 -0.001141 -0.000613
5 C 0.422343 0.000000 0.003382 0.000365 0.000000 0.000000
6 C 0.000000 0.422344 0.000365 0.003382 -0.021640 0.005940
7 C 5.333467 0.000000 -0.000025 0.000263 0.000000 0.000000
8 C 0.000000 5.333466 0.000263 -0.000025 0.436578 -0.229205
9 H -0.000025 0.000263 0.512590 0.002324 -0.000008 -0.000026
10 H 0.000263 -0.000025 0.002324 0.512591 0.000049 0.000012
11 C 0.000000 0.436578 -0.000008 0.000049 4.534087 0.770326
12 C 0.000000 -0.229205 -0.000026 0.000012 0.770326 5.610201
13 H 0.000000 0.002547 0.000000 0.000000 0.021018 0.339406
14 C 0.436577 0.000000 0.000049 -0.000008 0.000000 0.000000
15 C -0.229204 0.000000 0.000012 -0.000026 0.000000 0.000000
16 H 0.002547 0.000000 0.000000 0.000000 0.000000 0.000000
17 H -0.040440 0.000000 -0.000036 -0.000002 0.000000 0.000000
18 H 0.364035 0.000000 0.000001 0.000000 0.000000 0.000000
19 H 0.000000 0.364035 0.000000 0.000001 -0.020787 0.002184
20 H 0.000000 -0.040440 -0.000002 -0.000036 0.001430 -0.000122
13 14 15 16 17 18
1 C 0.000000 -0.001141 -0.000613 0.000006 0.001552 -0.000094
2 C 0.000000 -0.012228 -0.002268 0.000031 -0.020326 0.001434
3 C 0.000031 -0.000003 -0.000001 0.000000 0.000005 0.000000
4 C 0.000006 0.000037 -0.000004 0.000000 0.000074 -0.000001
5 C 0.000000 -0.021640 0.005940 -0.000037 0.359402 -0.041744
6 C -0.000037 0.000000 0.000000 0.000000 0.000000 0.000000
7 C 0.000000 0.436577 -0.229204 0.002547 -0.040440 0.364035
8 C 0.002547 0.000000 0.000000 0.000000 0.000000 0.000000
9 H 0.000000 0.000049 0.000012 0.000000 -0.000036 0.000001
10 H 0.000000 -0.000008 -0.000026 0.000000 -0.000002 0.000000
11 C 0.021018 0.000000 0.000000 0.000000 0.000000 0.000000
12 C 0.339406 0.000000 0.000000 0.000000 0.000000 0.000000
13 H 0.393225 0.000000 0.000000 0.000000 0.000000 0.000000
14 C 0.000000 4.534087 0.770327 0.021018 0.001430 -0.020786
15 C 0.000000 0.770327 5.610196 0.339406 -0.000122 0.002184
16 H 0.000000 0.021018 0.339406 0.393225 0.000000 0.000014
17 H 0.000000 0.001430 -0.000122 0.000000 0.510460 -0.001950
18 H 0.000000 -0.020786 0.002184 0.000014 -0.001950 0.504436
19 H 0.000014 0.000000 0.000000 0.000000 0.000000 0.000000
20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
19 20
1 C -0.000001 0.000074
2 C 0.000000 0.000005
3 C 0.001434 -0.020323
4 C -0.000094 0.001552
5 C 0.000000 0.000000
6 C -0.041744 0.359399
7 C 0.000000 0.000000
8 C 0.364035 -0.040440
9 H 0.000000 -0.000002
10 H 0.000001 -0.000036
11 C -0.020787 0.001430
12 C 0.002184 -0.000122
13 H 0.000014 0.000000
14 C 0.000000 0.000000
15 C 0.000000 0.000000
16 H 0.000000 0.000000
17 H 0.000000 0.000000
18 H 0.000000 0.000000
19 H 0.504436 -0.001950
20 H -0.001950 0.510459
Mulliken atomic charges:
1
1 C -0.297786
2 C 0.209143
3 C 0.209152
4 C -0.297787
5 C -0.264141
6 C -0.264146
7 C -0.267951
8 C -0.267951
9 H 0.198066
10 H 0.198065
11 C 0.292283
12 C -0.495830
13 H 0.243790
14 C 0.292283
15 C -0.495828
16 H 0.243790
17 H 0.189953
18 H 0.192470
19 H 0.192470
20 H 0.189953
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C -0.099721
2 C 0.209143
3 C 0.209152
4 C -0.099722
5 C -0.074187
6 C -0.074192
7 C -0.075480
8 C -0.075480
11 C 0.292283
12 C -0.252040
14 C 0.292283
15 C -0.252038
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
APT atomic charges:
1
1 C -0.136627
2 C 0.333965
3 C 0.333951
4 C -0.136596
5 C -0.221799
6 C -0.221810
7 C 0.315492
8 C 0.315488
9 H -0.059278
10 H -0.059278
11 C -0.132974
12 C -0.253952
13 H 0.218412
14 C -0.132974
15 C -0.253954
16 H 0.218412
17 H -0.067920
18 H 0.004679
19 H 0.004683
20 H -0.067919
Sum of APT charges= 0.00000
APT Atomic charges with hydrogens summed into heavy atoms:
1
1 C -0.195904
2 C 0.333965
3 C 0.333951
4 C -0.195875
5 C -0.289719
6 C -0.289729
7 C 0.320171
8 C 0.320171
9 H 0.000000
10 H 0.000000
11 C -0.132974
12 C -0.035540
13 H 0.000000
14 C -0.132974
15 C -0.035542
16 H 0.000000
17 H 0.000000
18 H 0.000000
19 H 0.000000
20 H 0.000000
Sum of APT charges= 0.00000
Electronic spatial extent (au): <R**2>= 3720.4028
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 0.0001 Tot= 0.0001
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -67.1599 YY= -55.6127 ZZ= -70.9421
XY= 1.4650 XZ= -1.9871 YZ= -2.2116
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -2.5883 YY= 8.9588 ZZ= -6.3705
XY= 1.4650 XZ= -1.9871 YZ= -2.2116
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= -0.0003 YYY= 0.0019 ZZZ= 0.0009 XYY= 0.0014
XXY= -0.0015 XXZ= -0.0002 XZZ= -0.0010 YZZ= -0.0004
YYZ= -0.0017 XYZ= 0.0060
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -4531.9462 YYYY= -490.3398 ZZZZ= -116.7399 XXXY= -7.5850
XXXZ= -38.1920 YYYX= -96.6551 YYYZ= -15.2255 ZZZX= -1.3242
ZZZY= -1.3580 XXYY= -587.6650 XXZZ= -847.2833 YYZZ= -135.6176
XXYZ= -39.5762 YYXZ= 0.2835 ZZXY= 2.4419
N-N= 4.908392576020D+02 E-N=-2.050000949739D+03 KE= 4.574147665195D+02
Exact polarizability: -38.456 -3.139 139.003 -38.596 -5.812 51.818
Approx polarizability:2575.416 223.511 231.689 40.593 -2.338 68.922
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Tue Feb 24 18:28:48 2015, MaxMem= 655360000 cpu: 1.1
(Enter /opt/g09/l701.exe)
Compute integral second derivatives.
... and contract with generalized density number 2.
R6Disp: Adding dispersion energy 2nd derivatives to the Hessian.
Leave Link 701 at Tue Feb 24 18:28:48 2015, MaxMem= 655360000 cpu: 1.2
(Enter /opt/g09/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Tue Feb 24 18:28:48 2015, MaxMem= 655360000 cpu: 0.1
(Enter /opt/g09/l703.exe)
Compute integral second derivatives, UseDBF=F ICtDFT= 0.
Integral derivatives from FoFDir, PRISM(SPDF).
Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 100127 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 0 NGrid= 0.
Symmetry not used in FoFCou.
Leave Link 703 at Tue Feb 24 18:29:18 2015, MaxMem= 655360000 cpu: 234.9
(Enter /opt/g09/l716.exe)
Dipole = 2.30107436D-06-7.42825942D-06 3.16989227D-05
Polarizability=-3.84564541D+01-3.13923027D+00 1.39002767D+02
-3.85955130D+01-5.81238036D+00 5.18184181D+01
Full mass-weighted force constant matrix:
Low frequencies --- -1.1913 -0.0005 0.0003 0.0004 1.2795 3.3463
Low frequencies --- 31.1746 36.7391 53.0258
Diagonal vibrational polarizability:
53.4515352 3.0788113 21.1068622
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 -- 31.1746 36.7391 53.0256
Red. masses -- 5.1955 5.5454 6.3444
Frc consts -- 0.0030 0.0044 0.0105
IR Inten -- 0.0072 0.1181 0.0000
Atom AN X Y Z X Y Z X Y Z
1 6 0.02 0.18 -0.09 0.05 0.08 0.15 -0.04 0.04 0.02
2 6 0.05 0.12 -0.08 0.06 0.07 0.14 -0.08 0.12 0.04
3 6 0.05 0.12 -0.08 0.06 0.07 0.14 0.08 -0.12 -0.04
4 6 0.02 0.18 -0.09 0.05 0.08 0.15 0.04 -0.04 -0.02
5 6 0.11 0.02 -0.08 0.07 0.03 0.11 -0.08 0.10 0.00
6 6 0.11 0.02 -0.08 0.07 0.03 0.11 0.08 -0.10 0.00
7 6 0.06 -0.09 -0.01 0.03 -0.03 0.01 -0.11 0.03 -0.01
8 6 0.06 -0.09 -0.01 0.03 -0.03 0.01 0.11 -0.03 0.01
9 1 0.00 0.22 -0.09 0.06 0.07 0.15 -0.07 0.02 0.00
10 1 0.00 0.22 -0.09 0.06 0.07 0.15 0.07 -0.02 0.00
11 6 -0.06 -0.11 0.08 -0.06 -0.06 -0.13 0.23 -0.01 0.01
12 6 -0.18 -0.12 0.17 -0.15 -0.09 -0.27 0.37 0.02 0.01
13 1 -0.28 -0.13 0.24 -0.22 -0.11 -0.39 0.48 0.04 0.01
14 6 -0.06 -0.11 0.08 -0.06 -0.06 -0.13 -0.23 0.01 -0.01
15 6 -0.18 -0.12 0.17 -0.15 -0.09 -0.27 -0.37 -0.02 -0.01
16 1 -0.28 -0.13 0.24 -0.22 -0.11 -0.39 -0.48 -0.04 -0.01
17 1 0.20 0.02 -0.13 0.12 0.04 0.16 -0.04 0.10 -0.02
18 1 0.12 -0.17 -0.02 0.06 -0.07 0.03 -0.07 -0.03 -0.02
19 1 0.12 -0.17 -0.02 0.06 -0.07 0.03 0.07 0.03 0.02
20 1 0.20 0.02 -0.13 0.12 0.04 0.16 0.04 -0.10 0.02
4 5 6
A A A
Frequencies -- 74.5516 115.0980 122.1992
Red. masses -- 3.9918 4.3464 4.9914
Frc consts -- 0.0131 0.0339 0.0439
IR Inten -- 2.1432 0.0000 1.2041
Atom AN X Y Z X Y Z X Y Z
1 6 0.03 0.02 0.18 -0.04 -0.09 0.09 -0.17 0.23 0.02
2 6 0.03 0.01 0.13 -0.04 -0.07 0.23 -0.08 0.06 0.02
3 6 0.03 0.01 0.13 0.04 0.07 -0.23 -0.08 0.06 0.02
4 6 0.03 0.02 0.18 0.04 0.09 -0.09 -0.17 0.23 0.02
5 6 -0.02 -0.01 -0.10 -0.09 -0.06 0.03 -0.02 -0.05 0.00
6 6 -0.02 -0.01 -0.10 0.09 0.06 -0.03 -0.02 -0.05 0.00
7 6 -0.04 -0.03 -0.23 -0.12 -0.04 -0.17 -0.03 -0.10 0.02
8 6 -0.04 -0.03 -0.23 0.12 0.04 0.17 -0.03 -0.10 0.02
9 1 0.05 0.03 0.19 -0.15 -0.26 0.03 -0.21 0.31 0.02
10 1 0.05 0.03 0.19 0.15 0.26 -0.03 -0.21 0.31 0.02
11 6 -0.01 -0.01 -0.06 0.04 0.02 0.05 0.03 -0.09 0.00
12 6 0.02 0.01 0.11 -0.06 -0.02 -0.09 0.25 -0.05 -0.06
13 1 0.05 0.03 0.24 -0.14 -0.04 -0.20 0.39 -0.03 -0.10
14 6 -0.01 -0.01 -0.06 -0.04 -0.02 -0.05 0.03 -0.09 0.00
15 6 0.02 0.01 0.11 0.06 0.02 0.09 0.25 -0.05 -0.06
16 1 0.05 0.03 0.24 0.14 0.04 0.20 0.39 -0.03 -0.10
17 1 -0.04 -0.02 -0.20 -0.12 -0.06 0.04 0.06 -0.06 -0.04
18 1 -0.08 -0.05 -0.46 -0.18 -0.03 -0.38 -0.03 -0.10 0.03
19 1 -0.08 -0.05 -0.46 0.18 0.03 0.38 -0.03 -0.10 0.03
20 1 -0.04 -0.02 -0.20 0.12 0.06 -0.04 0.06 -0.06 -0.04
7 8 9
A A A
Frequencies -- 170.1208 246.0169 258.9979
Red. masses -- 3.4914 3.4463 4.4511
Frc consts -- 0.0595 0.1229 0.1759
IR Inten -- 0.0000 0.0000 3.4372
Atom AN X Y Z X Y Z X Y Z
1 6 -0.11 0.14 0.03 -0.08 0.07 0.04 -0.11 0.11 0.06
2 6 -0.09 0.11 0.06 0.04 -0.15 0.10 0.04 -0.17 0.02
3 6 0.09 -0.11 -0.06 -0.04 0.15 -0.10 0.04 -0.17 0.02
4 6 0.11 -0.14 -0.03 0.08 -0.07 -0.04 -0.11 0.12 0.06
5 6 -0.06 0.00 -0.05 -0.01 -0.11 -0.08 -0.01 -0.13 -0.09
6 6 0.06 0.00 0.05 0.01 0.11 0.08 -0.01 -0.13 -0.09
7 6 -0.08 -0.06 0.07 0.07 0.06 0.02 0.09 0.06 0.03
8 6 0.08 0.06 -0.07 -0.07 -0.06 -0.02 0.09 0.06 0.03
9 1 -0.29 0.36 0.00 -0.31 0.31 0.01 -0.19 0.30 0.07
10 1 0.29 -0.36 0.00 0.31 -0.31 -0.01 -0.19 0.30 0.07
11 6 0.05 0.06 -0.04 -0.13 -0.07 -0.03 0.17 0.08 0.02
12 6 -0.13 0.04 0.09 0.11 -0.02 0.04 -0.13 0.02 -0.03
13 1 -0.24 0.03 0.18 0.24 0.00 0.06 -0.28 -0.01 -0.05
14 6 -0.05 -0.06 0.04 0.13 0.07 0.03 0.17 0.08 0.02
15 6 0.13 -0.04 -0.09 -0.11 0.02 -0.04 -0.13 0.02 -0.03
16 1 0.24 -0.03 -0.18 -0.24 0.00 -0.06 -0.28 -0.01 -0.05
17 1 -0.01 -0.02 -0.25 -0.17 -0.14 -0.27 -0.16 -0.15 -0.22
18 1 -0.05 -0.09 0.08 0.00 0.14 0.01 0.02 0.17 0.07
19 1 0.05 0.09 -0.08 0.00 -0.14 -0.01 0.02 0.17 0.07
20 1 0.01 0.02 0.25 0.17 0.14 0.27 -0.16 -0.15 -0.22
10 11 12
A A A
Frequencies -- 294.6947 337.1474 387.6456
Red. masses -- 4.3574 5.3265 3.2492
Frc consts -- 0.2230 0.3567 0.2877
IR Inten -- 1.5920 0.0000 0.0000
Atom AN X Y Z X Y Z X Y Z
1 6 -0.09 0.06 -0.11 0.05 -0.18 0.01 0.03 0.00 0.00
2 6 0.00 -0.06 0.02 -0.01 -0.15 -0.08 0.01 0.09 0.05
3 6 0.00 -0.06 0.02 0.01 0.15 0.08 -0.01 -0.09 -0.05
4 6 -0.09 0.06 -0.11 -0.05 0.18 -0.01 -0.03 0.00 0.00
5 6 0.05 -0.03 0.23 -0.13 -0.04 -0.18 0.05 0.03 0.04
6 6 0.05 -0.03 0.23 0.13 0.04 0.18 -0.05 -0.03 -0.04
7 6 0.02 0.01 -0.11 -0.09 0.00 0.08 0.02 -0.01 -0.09
8 6 0.02 0.01 -0.11 0.09 0.00 -0.08 -0.02 0.01 0.09
9 1 -0.11 -0.03 -0.13 0.16 -0.36 0.02 0.06 -0.07 0.00
10 1 -0.11 -0.03 -0.13 -0.16 0.36 -0.02 -0.06 0.07 0.00
11 6 0.06 0.01 -0.19 0.12 -0.01 -0.20 -0.09 -0.02 -0.20
12 6 -0.03 0.02 0.12 -0.02 -0.01 0.11 0.04 0.03 0.16
13 1 -0.09 0.01 0.18 -0.13 -0.03 0.08 -0.05 -0.04 -0.50
14 6 0.06 0.01 -0.19 -0.12 0.01 0.20 0.09 0.02 0.20
15 6 -0.03 0.02 0.12 0.02 0.01 -0.11 -0.04 -0.03 -0.16
16 1 -0.09 0.01 0.18 0.13 0.03 -0.08 0.05 0.04 0.50
17 1 0.05 0.00 0.49 -0.21 -0.05 -0.21 0.10 0.03 -0.02
18 1 -0.03 0.05 -0.16 -0.06 -0.02 0.15 -0.02 -0.04 -0.35
19 1 -0.03 0.05 -0.16 0.06 0.02 -0.15 0.02 0.04 0.35
20 1 0.05 0.00 0.49 0.21 0.05 0.21 -0.10 -0.03 0.02
13 14 15
A A A
Frequencies -- 392.1247 447.9784 451.7014
Red. masses -- 2.7157 2.0192 7.5543
Frc consts -- 0.2460 0.2388 0.9081
IR Inten -- 20.1808 0.0000 20.4872
Atom AN X Y Z X Y Z X Y Z
1 6 -0.01 0.00 -0.06 0.04 -0.06 0.02 -0.01 -0.12 0.07
2 6 0.00 0.01 0.03 -0.04 0.12 0.07 -0.23 0.28 -0.05
3 6 0.00 0.01 0.03 0.04 -0.12 -0.07 -0.23 0.28 -0.05
4 6 -0.01 0.00 -0.06 -0.04 0.06 -0.02 -0.01 -0.12 0.07
5 6 0.01 0.00 0.07 0.00 0.01 -0.07 -0.05 -0.01 -0.01
6 6 0.01 0.00 0.07 0.00 -0.01 0.07 -0.05 -0.01 -0.01
7 6 -0.01 -0.01 -0.09 0.02 -0.01 0.02 0.00 -0.05 0.01
8 6 -0.01 -0.01 -0.09 -0.02 0.01 -0.02 0.00 -0.05 0.01
9 1 -0.04 -0.05 -0.07 0.09 -0.24 0.01 0.13 -0.23 0.09
10 1 -0.04 -0.05 -0.07 -0.09 0.24 -0.01 0.13 -0.23 0.09
11 6 0.05 0.02 0.18 -0.10 0.00 -0.02 0.35 0.00 -0.06
12 6 -0.03 -0.02 -0.15 0.01 0.02 -0.05 -0.07 -0.09 0.02
13 1 0.09 0.06 0.53 0.16 0.10 0.56 -0.17 -0.10 0.07
14 6 0.05 0.02 0.18 0.10 0.00 0.02 0.35 0.00 -0.06
15 6 -0.03 -0.02 -0.15 -0.01 -0.02 0.05 -0.07 -0.09 0.02
16 1 0.09 0.06 0.53 -0.16 -0.10 -0.56 -0.17 -0.10 0.07
17 1 0.01 0.00 0.05 0.08 0.01 -0.13 0.19 0.00 0.00
18 1 -0.06 -0.03 -0.33 -0.03 0.01 -0.10 -0.12 0.14 0.09
19 1 -0.06 -0.03 -0.33 0.03 -0.01 0.10 -0.12 0.14 0.09
20 1 0.01 0.00 0.05 -0.08 -0.01 0.13 0.19 0.00 0.00
16 17 18
A A A
Frequencies -- 467.5289 470.9609 508.9195
Red. masses -- 1.3794 2.8810 2.8531
Frc consts -- 0.1776 0.3765 0.4354
IR Inten -- 140.0541 0.0000 0.0000
Atom AN X Y Z X Y Z X Y Z
1 6 -0.01 -0.01 -0.06 0.04 0.05 -0.02 -0.07 0.03 -0.03
2 6 0.00 0.02 0.07 0.14 -0.05 0.07 -0.07 -0.06 -0.15
3 6 0.00 0.02 0.07 -0.14 0.05 -0.07 0.07 0.06 0.15
4 6 -0.01 -0.01 -0.06 -0.04 -0.05 0.02 0.07 -0.03 0.03
5 6 0.00 0.00 0.01 0.10 0.05 0.02 -0.07 -0.03 0.13
6 6 0.00 0.00 0.01 -0.10 -0.05 -0.02 0.07 0.03 -0.13
7 6 -0.01 0.00 -0.03 0.04 0.03 -0.05 -0.06 -0.03 -0.07
8 6 -0.01 0.00 -0.03 -0.04 -0.03 0.05 0.06 0.03 0.07
9 1 -0.08 -0.04 -0.09 -0.01 0.16 -0.02 -0.03 0.11 0.00
10 1 -0.08 -0.04 -0.09 0.01 -0.16 0.02 0.03 -0.11 0.00
11 6 0.03 0.01 0.07 0.16 0.00 -0.09 -0.07 -0.02 -0.08
12 6 0.00 0.00 0.03 -0.05 -0.04 -0.01 0.02 0.01 -0.02
13 1 -0.12 -0.07 -0.59 0.04 0.02 0.51 0.06 0.06 0.46
14 6 0.03 0.01 0.07 -0.16 0.00 0.09 0.07 0.02 0.08
15 6 0.00 0.00 0.03 0.05 0.04 0.01 -0.02 -0.01 0.02
16 1 -0.12 -0.07 -0.59 -0.04 -0.02 -0.51 -0.06 -0.06 -0.46
17 1 0.00 -0.01 -0.07 0.01 0.04 -0.06 -0.08 -0.03 0.16
18 1 -0.06 -0.03 -0.30 0.08 -0.12 -0.32 -0.17 0.01 -0.35
19 1 -0.06 -0.03 -0.30 -0.08 0.12 0.32 0.17 -0.01 0.35
20 1 0.00 -0.01 -0.07 -0.01 -0.04 0.06 0.08 0.03 -0.16
19 20 21
A A A
Frequencies -- 524.6328 596.2552 597.3321
Red. masses -- 3.5969 1.2354 1.2275
Frc consts -- 0.5833 0.2588 0.2581
IR Inten -- 14.4119 76.5771 0.0002
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 -0.03 -0.15 0.01 0.01 0.00 -0.01 -0.01 0.00
2 6 0.03 0.06 0.26 0.01 -0.01 0.00 -0.02 0.00 -0.01
3 6 0.03 0.06 0.26 0.01 -0.01 0.00 0.02 0.00 0.01
4 6 0.00 -0.03 -0.15 0.01 0.01 0.00 0.01 0.01 0.00
5 6 -0.02 -0.01 -0.10 0.00 0.01 0.00 -0.01 -0.01 0.00
6 6 -0.02 -0.01 -0.10 0.00 0.01 0.00 0.01 0.01 0.00
7 6 0.01 0.01 0.08 -0.01 0.00 0.00 0.00 0.00 0.00
8 6 0.01 0.01 0.08 -0.01 0.00 0.00 0.00 0.00 0.00
9 1 -0.25 -0.06 -0.24 0.01 0.01 0.00 -0.01 -0.01 0.00
10 1 -0.25 -0.06 -0.24 0.01 0.01 0.00 0.01 0.01 0.00
11 6 0.00 -0.01 -0.09 0.03 0.00 -0.01 0.02 0.00 -0.01
12 6 -0.01 -0.01 -0.01 -0.09 -0.02 0.02 -0.09 -0.02 0.02
13 1 0.06 0.04 0.37 0.68 0.11 -0.14 0.68 0.11 -0.14
14 6 0.00 -0.01 -0.09 0.03 0.00 -0.01 -0.02 0.00 0.01
15 6 -0.01 -0.01 -0.01 -0.09 -0.02 0.02 0.09 0.02 -0.02
16 1 0.06 0.04 0.37 0.68 0.11 -0.14 -0.68 -0.11 0.14
17 1 -0.02 -0.03 -0.25 -0.01 0.01 0.00 0.00 -0.01 0.01
18 1 0.03 0.03 0.23 -0.01 0.00 0.01 0.00 0.01 0.00
19 1 0.03 0.03 0.23 -0.01 0.00 0.01 0.00 -0.01 0.00
20 1 -0.02 -0.03 -0.25 -0.01 0.01 0.00 0.00 0.01 -0.01
22 23 24
A A A
Frequencies -- 663.2524 675.7022 738.6265
Red. masses -- 1.4859 1.5044 6.0357
Frc consts -- 0.3851 0.4047 1.9401
IR Inten -- 31.7656 0.0000 172.6233
Atom AN X Y Z X Y Z X Y Z
1 6 0.01 -0.01 0.01 -0.01 0.02 0.01 0.08 0.08 -0.03
2 6 -0.01 0.00 -0.03 0.00 0.00 0.02 0.14 -0.13 -0.01
3 6 -0.01 0.00 -0.03 0.00 0.00 -0.02 0.14 -0.13 -0.01
4 6 0.01 -0.01 0.01 0.01 -0.02 -0.01 0.08 0.08 -0.03
5 6 0.00 0.00 0.02 0.01 0.00 -0.01 -0.14 0.24 0.00
6 6 0.00 0.00 0.02 -0.01 0.00 0.01 -0.14 0.24 0.00
7 6 0.02 0.01 0.12 -0.02 -0.01 -0.13 -0.22 -0.02 0.04
8 6 0.02 0.01 0.12 0.02 0.01 0.13 -0.22 -0.02 0.04
9 1 -0.04 0.13 0.01 -0.01 -0.02 0.00 0.09 0.09 -0.03
10 1 -0.04 0.13 0.01 0.01 0.02 0.00 0.09 0.09 -0.03
11 6 -0.01 -0.01 -0.06 -0.01 -0.01 -0.06 0.17 -0.06 -0.03
12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.12 0.01
13 1 0.03 0.02 0.13 0.02 0.01 0.14 -0.23 -0.17 0.06
14 6 -0.01 -0.01 -0.06 0.01 0.01 0.06 0.17 -0.06 -0.03
15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.12 0.01
16 1 0.03 0.02 0.13 -0.02 -0.01 -0.14 -0.23 -0.17 0.06
17 1 -0.04 -0.03 -0.22 0.05 0.02 0.20 -0.23 0.23 -0.01
18 1 -0.11 -0.07 -0.61 0.12 0.07 0.63 -0.25 0.02 0.04
19 1 -0.11 -0.07 -0.61 -0.12 -0.07 -0.63 -0.25 0.02 0.05
20 1 -0.04 -0.03 -0.22 -0.05 -0.02 -0.20 -0.23 0.23 -0.01
25 26 27
A A A
Frequencies -- 749.1188 792.6190 834.7064
Red. masses -- 6.2201 1.3300 1.7059
Frc consts -- 2.0566 0.4923 0.7003
IR Inten -- 0.0000 20.2715 0.0000
Atom AN X Y Z X Y Z X Y Z
1 6 0.07 0.06 -0.06 -0.04 0.06 0.00 -0.08 0.14 0.00
2 6 0.17 -0.11 0.05 0.01 -0.01 0.02 0.02 -0.03 0.01
3 6 -0.17 0.11 -0.05 0.01 -0.01 0.02 -0.02 0.03 -0.01
4 6 -0.07 -0.06 0.06 -0.04 0.06 0.00 0.08 -0.14 0.00
5 6 -0.10 0.29 -0.02 -0.01 -0.01 -0.08 -0.01 -0.01 -0.07
6 6 0.10 -0.29 0.02 -0.01 -0.01 -0.08 0.01 0.01 0.07
7 6 -0.19 -0.01 0.02 0.01 0.01 0.05 0.01 0.01 0.03
8 6 0.19 0.01 -0.02 0.01 0.01 0.05 -0.01 -0.01 -0.03
9 1 0.09 0.18 -0.03 0.27 -0.51 0.01 0.25 -0.49 0.01
10 1 -0.09 -0.18 0.03 0.27 -0.51 0.01 -0.25 0.49 -0.01
11 6 -0.17 0.07 0.02 0.00 0.00 0.00 0.00 0.00 0.00
12 6 -0.02 0.13 -0.01 0.00 0.00 0.00 0.00 0.00 0.00
13 1 0.19 0.17 -0.05 0.00 0.00 0.02 0.00 0.00 -0.01
14 6 0.17 -0.07 -0.02 0.00 0.00 0.00 0.00 0.00 0.00
15 6 0.02 -0.13 0.01 0.00 0.00 0.00 0.00 0.00 0.00
16 1 -0.19 -0.17 0.05 0.00 0.00 0.02 0.00 0.00 0.01
17 1 -0.18 0.27 -0.05 0.06 0.04 0.34 0.06 0.05 0.38
18 1 -0.17 0.00 0.12 -0.03 -0.02 -0.18 -0.02 -0.01 -0.13
19 1 0.17 0.00 -0.12 -0.03 -0.02 -0.18 0.02 0.01 0.13
20 1 0.18 -0.27 0.05 0.06 0.04 0.34 -0.06 -0.05 -0.38
28 29 30
A A A
Frequencies -- 905.5425 907.9077 917.0144
Red. masses -- 4.6674 2.0252 1.8227
Frc consts -- 2.2550 0.9836 0.9031
IR Inten -- 7.4827 0.0000 0.0000
Atom AN X Y Z X Y Z X Y Z
1 6 -0.15 -0.06 0.04 0.08 -0.01 -0.05 -0.03 -0.07 0.05
2 6 -0.05 -0.04 0.01 0.03 0.02 0.03 -0.03 0.00 -0.01
3 6 -0.05 -0.04 0.01 -0.03 -0.02 -0.03 0.03 0.00 0.01
4 6 -0.15 -0.06 0.04 -0.08 0.01 0.05 0.03 0.07 -0.05
5 6 -0.02 0.20 0.01 0.02 -0.08 -0.06 -0.04 0.06 -0.07
6 6 -0.02 0.20 0.00 -0.02 0.08 0.06 0.04 -0.06 0.07
7 6 0.20 0.16 -0.06 -0.10 -0.07 0.04 0.09 0.07 -0.01
8 6 0.19 0.16 -0.06 0.10 0.07 -0.04 -0.09 -0.07 0.01
9 1 -0.14 -0.21 0.02 -0.03 0.34 -0.04 -0.28 0.24 0.01
10 1 -0.14 -0.21 0.02 0.03 -0.34 0.04 0.28 -0.24 -0.01
11 6 -0.02 -0.10 0.01 -0.02 -0.05 0.00 0.01 0.04 -0.01
12 6 0.03 -0.14 0.01 0.01 -0.06 0.01 -0.01 0.06 0.00
13 1 0.09 -0.15 0.00 0.05 -0.07 0.00 -0.04 0.06 0.00
14 6 -0.02 -0.10 0.01 0.02 0.05 0.00 -0.01 -0.04 0.01
15 6 0.03 -0.14 0.01 -0.01 0.06 -0.01 0.01 -0.06 0.00
16 1 0.09 -0.15 0.00 -0.05 0.07 0.00 0.04 -0.06 0.00
17 1 -0.27 0.18 -0.17 0.25 -0.02 0.48 -0.03 0.13 0.52
18 1 0.33 0.01 -0.03 -0.18 -0.02 -0.08 0.11 0.00 -0.15
19 1 0.33 0.01 -0.03 0.18 0.02 0.08 -0.11 0.00 0.15
20 1 -0.27 0.18 -0.17 -0.25 0.02 -0.48 0.03 -0.13 -0.52
31 32 33
A A A
Frequencies -- 924.0614 997.6915 1073.0653
Red. masses -- 1.2012 5.6155 2.4685
Frc consts -- 0.6043 3.2933 1.6747
IR Inten -- 26.1918 0.0000 99.0095
Atom AN X Y Z X Y Z X Y Z
1 6 0.01 -0.05 0.01 0.04 0.03 0.39 0.11 0.05 -0.04
2 6 0.00 0.00 0.01 0.01 -0.05 -0.11 -0.01 0.05 0.01
3 6 0.00 0.00 0.01 -0.01 0.05 0.11 -0.01 0.05 0.01
4 6 0.01 -0.05 0.01 -0.04 -0.03 -0.39 0.11 0.05 -0.04
5 6 -0.01 0.01 -0.07 0.15 0.07 -0.01 -0.09 -0.11 0.03
6 6 -0.01 0.01 -0.07 -0.15 -0.07 0.01 -0.09 -0.11 0.03
7 6 0.01 0.02 0.01 -0.10 -0.04 0.03 0.03 0.12 -0.02
8 6 0.01 0.02 0.01 0.10 0.04 -0.03 0.03 0.12 -0.02
9 1 -0.21 0.37 0.00 -0.17 -0.06 0.30 0.27 0.12 0.02
10 1 -0.21 0.37 0.00 0.17 0.06 -0.30 0.27 0.12 0.02
11 6 0.00 -0.01 0.01 -0.03 -0.02 0.01 -0.03 -0.05 0.01
12 6 0.00 -0.01 0.00 0.01 -0.04 0.00 0.02 -0.08 0.01
13 1 0.01 -0.01 0.00 0.04 -0.04 0.00 0.04 -0.09 0.00
14 6 0.00 -0.01 0.01 0.03 0.02 -0.01 -0.03 -0.05 0.01
15 6 0.00 -0.01 0.00 -0.01 0.04 0.00 0.02 -0.08 0.01
16 1 0.01 -0.01 0.00 -0.04 0.04 0.00 0.04 -0.09 0.00
17 1 0.08 0.09 0.53 0.37 0.07 -0.06 -0.41 -0.12 0.09
18 1 0.00 -0.01 -0.10 -0.07 -0.11 -0.04 -0.14 0.35 -0.01
19 1 0.00 -0.01 -0.10 0.07 0.11 0.04 -0.14 0.35 -0.01
20 1 0.08 0.09 0.53 -0.37 -0.07 0.06 -0.41 -0.12 0.09
34 35 36
A A A
Frequencies -- 1096.5836 1178.4132 1178.5241
Red. masses -- 2.4177 1.6695 1.7089
Frc consts -- 1.7129 1.3659 1.3984
IR Inten -- 0.0000 17.8279 0.0010
Atom AN X Y Z X Y Z X Y Z
1 6 0.11 0.06 0.06 0.03 0.01 -0.02 -0.07 -0.04 -0.07
2 6 -0.01 0.03 0.00 -0.01 0.01 0.01 -0.01 -0.02 -0.01
3 6 0.01 -0.03 0.00 -0.01 0.01 0.01 0.01 0.02 0.01
4 6 -0.11 -0.06 -0.06 0.03 0.01 -0.02 0.07 0.04 0.07
5 6 0.01 -0.09 0.01 -0.10 0.01 0.01 0.09 0.01 -0.01
6 6 -0.01 0.09 -0.01 -0.10 0.01 0.01 -0.09 -0.01 0.01
7 6 -0.03 0.15 -0.01 0.07 -0.10 0.00 -0.06 0.07 0.00
8 6 0.03 -0.15 0.01 0.07 -0.09 0.00 0.06 -0.08 0.00
9 1 0.28 0.13 0.12 0.15 0.08 0.03 -0.32 -0.17 -0.18
10 1 -0.28 -0.13 -0.12 0.15 0.08 0.03 0.32 0.18 0.18
11 6 0.03 0.05 -0.01 0.02 0.03 -0.01 0.01 0.02 0.00
12 6 -0.02 0.09 -0.01 -0.01 0.05 0.00 -0.01 0.04 0.00
13 1 -0.03 0.10 0.00 -0.02 0.06 0.00 -0.01 0.04 0.00
14 6 -0.03 -0.05 0.01 0.02 0.03 -0.01 -0.01 -0.02 0.00
15 6 0.02 -0.09 0.01 -0.01 0.05 0.00 0.01 -0.04 0.00
16 1 0.03 -0.10 0.00 -0.02 0.06 0.00 0.01 -0.04 0.00
17 1 -0.20 -0.10 0.05 -0.39 0.01 0.08 0.40 0.01 -0.09
18 1 -0.26 0.44 -0.01 0.32 -0.42 -0.01 -0.22 0.29 0.01
19 1 0.26 -0.44 0.01 0.32 -0.41 -0.01 0.23 -0.29 -0.01
20 1 0.20 0.10 -0.05 -0.39 0.01 0.08 -0.40 -0.01 0.09
37 38 39
A A A
Frequencies -- 1290.9681 1343.8614 1391.6130
Red. masses -- 1.2051 1.2790 2.2199
Frc consts -- 1.1834 1.3609 2.5329
IR Inten -- 446.5958 0.0000 9.7356
Atom AN X Y Z X Y Z X Y Z
1 6 -0.06 -0.03 -0.05 -0.04 -0.02 0.01 -0.04 -0.03 0.00
2 6 -0.01 -0.02 0.04 0.00 -0.03 0.02 -0.01 0.03 0.00
3 6 -0.01 -0.02 0.04 0.00 0.03 -0.02 -0.01 0.03 0.00
4 6 -0.06 -0.03 -0.05 0.04 0.02 -0.01 -0.04 -0.03 0.00
5 6 0.01 0.02 0.00 -0.07 0.02 0.01 0.17 -0.03 -0.03
6 6 0.01 0.02 0.00 0.07 -0.02 -0.01 0.17 -0.03 -0.03
7 6 0.00 0.01 0.00 0.05 -0.02 -0.01 -0.12 0.07 0.01
8 6 0.00 0.01 0.00 -0.05 0.02 0.01 -0.12 0.07 0.01
9 1 0.55 0.31 0.22 0.35 0.21 0.19 0.09 0.04 0.06
10 1 0.55 0.31 0.22 -0.35 -0.21 -0.19 0.09 0.04 0.06
11 6 0.00 0.00 0.00 0.02 0.00 0.00 0.03 -0.01 0.00
12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00
13 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.02 0.00
14 6 0.00 0.00 0.00 -0.02 0.00 0.00 0.03 -0.01 0.00
15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00
16 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 -0.02 0.00
17 1 0.21 0.02 -0.05 0.48 0.04 -0.10 -0.56 -0.05 0.10
18 1 0.00 0.01 0.00 -0.10 0.18 0.00 0.15 -0.29 0.01
19 1 0.00 0.01 0.00 0.10 -0.18 0.00 0.15 -0.29 0.01
20 1 0.21 0.02 -0.05 -0.48 -0.04 0.10 -0.56 -0.05 0.10
40 41 42
A A A
Frequencies -- 1402.4379 1435.8551 1460.7596
Red. masses -- 1.7046 1.6068 1.9508
Frc consts -- 1.9754 1.9518 2.4526
IR Inten -- 0.0000 26.6584 0.0000
Atom AN X Y Z X Y Z X Y Z
1 6 -0.04 -0.02 -0.02 -0.04 -0.02 0.00 -0.12 -0.07 -0.01
2 6 -0.05 -0.02 0.02 0.02 0.01 0.00 -0.01 0.01 0.01
3 6 0.05 0.02 -0.02 0.02 0.01 0.00 0.01 -0.01 -0.01
4 6 0.04 0.02 0.02 -0.04 -0.02 0.00 0.12 0.07 0.01
5 6 0.05 -0.03 0.00 0.06 0.05 -0.02 0.13 0.04 -0.03
6 6 -0.05 0.03 0.00 0.06 0.05 -0.02 -0.13 -0.04 0.03
7 6 -0.08 0.12 0.00 0.05 -0.12 0.00 -0.01 -0.06 0.01
8 6 0.08 -0.12 0.00 0.05 -0.12 0.00 0.01 0.06 -0.01
9 1 0.30 0.16 0.12 0.04 0.02 0.04 0.32 0.17 0.19
10 1 -0.30 -0.16 -0.12 0.04 0.02 0.04 -0.32 -0.17 -0.19
11 6 -0.03 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00
12 6 0.00 0.03 0.00 -0.01 0.03 0.00 0.00 -0.02 0.00
13 1 0.01 0.03 0.00 0.00 0.04 0.00 0.01 -0.02 0.00
14 6 0.03 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00
15 6 0.00 -0.03 0.00 -0.01 0.03 0.00 0.00 0.02 0.00
16 1 -0.01 -0.03 0.00 0.00 0.04 0.00 -0.01 0.02 0.00
17 1 0.12 -0.03 -0.02 -0.39 0.05 0.07 -0.44 0.03 0.07
18 1 0.35 -0.45 -0.01 -0.36 0.42 0.02 -0.22 0.21 0.02
19 1 -0.35 0.45 0.01 -0.36 0.42 0.02 0.22 -0.21 -0.02
20 1 -0.12 0.03 0.02 -0.39 0.05 0.07 0.44 -0.03 -0.07
43 44 45
A A A
Frequencies -- 1796.8059 1949.1198 2116.7024
Red. masses -- 9.8136 10.6049 6.5787
Frc consts -- 18.6673 23.7375 17.3664
IR Inten -- 0.0000 941.7456 0.0001
Atom AN X Y Z X Y Z X Y Z
1 6 0.23 0.12 -0.08 -0.27 -0.14 0.04 0.01 0.00 0.00
2 6 -0.45 -0.25 0.10 0.46 0.26 -0.10 -0.03 -0.02 0.01
3 6 0.45 0.25 -0.10 0.46 0.26 -0.10 0.03 0.02 -0.01
4 6 -0.23 -0.12 0.08 -0.27 -0.14 0.04 -0.01 0.00 0.00
5 6 0.13 0.14 -0.04 -0.17 -0.12 0.05 0.03 0.01 -0.01
6 6 -0.13 -0.14 0.04 -0.17 -0.12 0.05 -0.03 -0.01 0.01
7 6 0.07 -0.07 0.00 -0.02 0.02 0.00 0.01 -0.07 0.01
8 6 -0.07 0.07 0.00 -0.02 0.02 0.00 -0.01 0.07 -0.01
9 1 0.07 0.03 -0.21 -0.08 -0.04 0.16 0.01 0.00 0.00
10 1 -0.07 -0.03 0.21 -0.08 -0.04 0.16 -0.01 0.00 0.00
11 6 0.00 0.04 0.00 -0.01 0.06 0.00 0.08 -0.40 0.03
12 6 0.01 -0.05 0.00 0.01 -0.05 0.00 -0.06 0.28 -0.02
13 1 0.01 -0.07 0.01 0.02 -0.08 0.01 -0.09 0.48 -0.04
14 6 0.00 -0.04 0.00 -0.01 0.06 0.00 -0.08 0.40 -0.03
15 6 -0.01 0.05 0.00 0.01 -0.05 0.00 0.06 -0.28 0.02
16 1 -0.01 0.07 -0.01 0.02 -0.08 0.01 0.09 -0.48 0.04
17 1 -0.01 0.15 -0.03 0.00 -0.13 0.02 -0.02 0.00 0.00
18 1 -0.07 0.13 -0.02 0.04 -0.06 0.00 -0.02 -0.04 0.01
19 1 0.07 -0.13 0.02 0.04 -0.06 0.00 0.02 0.04 -0.01
20 1 0.01 -0.15 0.03 0.00 -0.13 0.02 0.02 0.00 0.00
46 47 48
A A A
Frequencies -- 2118.0849 3157.9801 3158.2000
Red. masses -- 6.5912 1.0862 1.0867
Frc consts -- 17.4221 6.3825 6.3861
IR Inten -- 24.3205 0.0078 17.5147
Atom AN X Y Z X Y Z X Y Z
1 6 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00
2 6 -0.04 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00
3 6 -0.04 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00
4 6 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00
5 6 0.04 0.01 -0.01 0.00 -0.06 0.01 0.00 0.06 -0.01
6 6 0.04 0.01 -0.01 0.00 0.06 -0.01 0.00 0.06 -0.01
7 6 0.01 -0.07 0.01 0.00 0.01 0.00 0.00 -0.01 0.00
8 6 0.01 -0.07 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00
9 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01
10 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01
11 6 -0.08 0.40 -0.03 0.00 0.00 0.00 0.00 0.00 0.00
12 6 0.06 -0.28 0.02 0.00 0.00 0.00 0.00 0.00 0.00
13 1 0.09 -0.48 0.04 0.00 0.00 0.00 0.00 0.00 0.00
14 6 -0.08 0.40 -0.03 0.00 0.00 0.00 0.00 0.00 0.00
15 6 0.05 -0.28 0.02 0.00 0.00 0.00 0.00 0.00 0.00
16 1 0.09 -0.48 0.04 0.00 0.00 0.00 0.00 0.00 0.00
17 1 -0.02 0.00 0.00 -0.03 0.68 -0.08 0.03 -0.71 0.08
18 1 -0.02 -0.04 0.01 -0.07 -0.06 0.02 0.08 0.06 -0.02
19 1 -0.02 -0.04 0.01 0.08 0.06 -0.02 0.07 0.06 -0.02
20 1 -0.02 0.00 0.00 0.03 -0.71 0.08 0.03 -0.68 0.08
49 50 51
A A A
Frequencies -- 3196.3013 3203.5250 3205.8945
Red. masses -- 1.0907 1.0887 1.0884
Frc consts -- 6.5651 6.5831 6.5905
IR Inten -- 0.0000 4.5209 0.0008
Atom AN X Y Z X Y Z X Y Z
1 6 0.02 0.01 -0.06 0.02 0.01 -0.06 0.00 0.00 0.00
2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
4 6 -0.02 -0.01 0.06 0.02 0.01 -0.05 0.00 0.00 0.00
5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00
6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00
7 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.05 -0.04 0.01
8 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.05 0.04 -0.01
9 1 -0.23 -0.11 0.66 -0.22 -0.10 0.65 0.00 0.00 0.01
10 1 0.23 0.11 -0.66 -0.22 -0.10 0.65 0.00 0.00 -0.01
11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
17 1 0.00 0.01 0.00 0.00 0.02 0.00 -0.01 0.10 -0.01
18 1 -0.01 -0.01 0.00 0.09 0.07 -0.02 0.54 0.42 -0.14
19 1 0.01 0.01 0.00 0.09 0.07 -0.02 -0.54 -0.42 0.15
20 1 0.00 -0.01 0.00 0.00 0.02 0.00 0.01 -0.10 0.01
52 53 54
A A A
Frequencies -- 3206.0465 3503.6073 3504.0269
Red. masses -- 1.0887 1.1437 1.1440
Frc consts -- 6.5929 8.2718 8.2760
IR Inten -- 47.9523 0.0008 103.2820
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00
2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
4 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00
5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00
6 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00
7 6 -0.05 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00
8 6 -0.05 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00
9 1 0.04 0.02 -0.11 0.00 0.00 0.00 0.00 0.00 0.00
10 1 0.04 0.02 -0.11 0.00 0.00 0.00 0.00 0.00 0.00
11 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.02 0.00
12 6 0.00 0.00 0.00 0.01 -0.08 0.01 0.01 -0.07 0.01
13 1 0.00 0.00 0.00 -0.13 0.69 -0.06 -0.13 0.69 -0.06
14 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.02 0.00
15 6 0.00 0.00 0.00 -0.01 0.07 -0.01 0.01 -0.08 0.01
16 1 0.00 0.00 0.00 0.13 -0.69 0.06 -0.13 0.69 -0.06
17 1 -0.01 0.09 -0.01 0.00 0.00 0.00 0.00 0.00 0.00
18 1 0.53 0.42 -0.14 0.00 0.00 0.00 0.00 0.00 0.00
19 1 0.53 0.41 -0.14 0.00 0.00 0.00 0.00 0.00 0.00
20 1 -0.01 0.09 -0.01 0.00 0.00 0.00 0.00 0.00 0.00
-------------------
- Thermochemistry -
-------------------
Temperature 298.150 Kelvin. Pressure 1.00000 Atm.
Atom 1 has atomic number 6 and mass 12.00000
Atom 2 has atomic number 6 and mass 12.00000
Atom 3 has atomic number 6 and mass 12.00000
Atom 4 has atomic number 6 and mass 12.00000
Atom 5 has atomic number 6 and mass 12.00000
Atom 6 has atomic number 6 and mass 12.00000
Atom 7 has atomic number 6 and mass 12.00000
Atom 8 has atomic number 6 and mass 12.00000
Atom 9 has atomic number 1 and mass 1.00783
Atom 10 has atomic number 1 and mass 1.00783
Atom 11 has atomic number 6 and mass 12.00000
Atom 12 has atomic number 6 and mass 12.00000
Atom 13 has atomic number 1 and mass 1.00783
Atom 14 has atomic number 6 and mass 12.00000
Atom 15 has atomic number 6 and mass 12.00000
Atom 16 has atomic number 1 and mass 1.00783
Atom 17 has atomic number 1 and mass 1.00783
Atom 18 has atomic number 1 and mass 1.00783
Atom 19 has atomic number 1 and mass 1.00783
Atom 20 has atomic number 1 and mass 1.00783
Molecular mass: 152.06260 amu.
Principal axes and moments of inertia in atomic units:
1 2 3
Eigenvalues -- 760.283825940.435226591.56941
X 1.00000 0.00241 -0.00164
Y -0.00243 0.99992 -0.01256
Z 0.00161 0.01256 0.99992
This molecule is an asymmetric top.
Rotational symmetry number 1.
Warning -- assumption of classical behavior for rotation
may cause significant error
Rotational temperatures (Kelvin) 0.11392 0.01458 0.01314
Rotational constants (GHZ): 2.37377 0.30381 0.27380
Zero-point vibrational energy 374786.8 (Joules/Mol)
89.57620 (Kcal/Mol)
Warning -- explicit consideration of 21 degrees of freedom as
vibrations may cause significant error
Vibrational temperatures: 44.85 52.86 76.29 107.26 165.60
(Kelvin) 175.82 244.77 353.96 372.64 424.00
485.08 557.73 564.18 644.54 649.90
672.67 677.61 732.22 754.83 857.88
859.43 954.27 972.18 1062.72 1077.81
1140.40 1200.95 1302.87 1306.28 1319.38
1329.52 1435.45 1543.90 1577.74 1695.47
1695.63 1857.41 1933.51 2002.22 2017.79
2065.87 2101.70 2585.20 2804.35 3045.46
3047.45 4543.62 4543.94 4598.76 4609.15
4612.56 4612.78 5040.90 5041.51
Zero-point correction= 0.142749 (Hartree/Particle)
Thermal correction to Energy= 0.156095
Thermal correction to Enthalpy= 0.157039
Thermal correction to Gibbs Free Energy= 0.101347
Sum of electronic and zero-point Energies= -461.102950
Sum of electronic and thermal Energies= -461.089604
Sum of electronic and thermal Enthalpies= -461.088659
Sum of electronic and thermal Free Energies= -461.144352
E (Thermal) CV S
KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin
Total 97.951 47.857 117.214
Electronic 0.000 0.000 0.000
Translational 0.889 2.981 40.967
Rotational 0.889 2.981 31.765
Vibrational 96.174 41.895 44.481
Vibration 1 0.594 1.983 5.753
Vibration 2 0.594 1.982 5.428
Vibration 3 0.596 1.976 4.701
Vibration 4 0.599 1.966 4.029
Vibration 5 0.608 1.937 3.181
Vibration 6 0.610 1.931 3.065
Vibration 7 0.625 1.879 2.434
Vibration 8 0.660 1.769 1.759
Vibration 9 0.668 1.748 1.669
Vibration 10 0.689 1.684 1.447
Vibration 11 0.718 1.601 1.226
Vibration 12 0.756 1.497 1.009
Vibration 13 0.760 1.487 0.992
Vibration 14 0.807 1.365 0.802
Vibration 15 0.810 1.357 0.791
Vibration 16 0.825 1.322 0.745
Vibration 17 0.828 1.314 0.735
Vibration 18 0.864 1.230 0.636
Vibration 19 0.880 1.195 0.599
Vibration 20 0.954 1.040 0.456
Vibration 21 0.955 1.037 0.454
Q Log10(Q) Ln(Q)
Total Bot 0.241893D-46 -46.616377 -107.338176
Total V=0 0.110498D+20 19.043355 43.848945
Vib (Bot) 0.168033D-60 -60.774604 -139.938698
Vib (Bot) 1 0.664098D+01 0.822232 1.893259
Vib (Bot) 2 0.563306D+01 0.750745 1.728653
Vib (Bot) 3 0.389738D+01 0.590772 1.360303
Vib (Bot) 4 0.276468D+01 0.441646 1.016926
Vib (Bot) 5 0.177749D+01 0.249806 0.575200
Vib (Bot) 6 0.167147D+01 0.223099 0.513705
Vib (Bot) 7 0.118456D+01 0.073557 0.169371
Vib (Bot) 8 0.794814D+00 -0.099735 -0.229648
Vib (Bot) 9 0.750305D+00 -0.124762 -0.287276
Vib (Bot) 10 0.647249D+00 -0.188929 -0.435025
Vib (Bot) 11 0.551743D+00 -0.258263 -0.594672
Vib (Bot) 12 0.463911D+00 -0.333565 -0.768063
Vib (Bot) 13 0.457145D+00 -0.339946 -0.782756
Vib (Bot) 14 0.383430D+00 -0.416314 -0.958598
Vib (Bot) 15 0.379123D+00 -0.421220 -0.969895
Vib (Bot) 16 0.361528D+00 -0.441858 -1.017415
Vib (Bot) 17 0.357859D+00 -0.446288 -1.027616
Vib (Bot) 18 0.320380D+00 -0.494335 -1.138248
Vib (Bot) 19 0.306361D+00 -0.513766 -1.182990
Vib (Bot) 20 0.251393D+00 -0.599646 -1.380737
Vib (Bot) 21 0.250664D+00 -0.600909 -1.383644
Vib (V=0) 0.767588D+05 4.885128 11.248424
Vib (V=0) 1 0.715977D+01 0.854899 1.968478
Vib (V=0) 2 0.615521D+01 0.789243 1.817299
Vib (V=0) 3 0.442932D+01 0.646337 1.488245
Vib (V=0) 4 0.330953D+01 0.519767 1.196807
Vib (V=0) 5 0.234647D+01 0.370415 0.852912
Vib (V=0) 6 0.224465D+01 0.351149 0.808552
Vib (V=0) 7 0.178576D+01 0.251823 0.579844
Vib (V=0) 8 0.143900D+01 0.158062 0.363951
Vib (V=0) 9 0.140164D+01 0.146637 0.337644
Vib (V=0) 10 0.131788D+01 0.119877 0.276026
Vib (V=0) 11 0.124459D+01 0.095028 0.218810
Vib (V=0) 12 0.118207D+01 0.072642 0.167263
Vib (V=0) 13 0.117748D+01 0.070954 0.163378
Vib (V=0) 14 0.113009D+01 0.053115 0.122301
Vib (V=0) 15 0.112748D+01 0.052110 0.119987
Vib (V=0) 16 0.111701D+01 0.048057 0.110656
Vib (V=0) 17 0.111487D+01 0.047224 0.108736
Vib (V=0) 18 0.109384D+01 0.038953 0.089692
Vib (V=0) 19 0.108639D+01 0.035987 0.082863
Vib (V=0) 20 0.105964D+01 0.025159 0.057931
Vib (V=0) 21 0.105931D+01 0.025025 0.057622
Electronic 0.100000D+01 0.000000 0.000000
Translational 0.737036D+08 7.867489 18.115562
Rotational 0.195316D+07 6.290738 14.484959
xxx
IR Spectrum
33 333333 22 1 1 1111 1 1 11 11
55 222111 11 9 7 4443 3 2 11 00 99999 8 777665555444433 3 222111
00 000955 11 4 9 6309 4 9 77 97 92100 3 943769920765498 3 9547217533
44 664688 87 9 7 1622 4 1 98 73 84786 5 399637659182828 7 5960255371
X X X X X X X X X X X X X X X X XX XX X 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
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 6 0.000007416 0.000003160 0.000002149
2 6 -0.000003106 -0.000003574 -0.000000636
3 6 0.000004657 0.000002978 0.000002450
4 6 -0.000009364 -0.000002876 -0.000002751
5 6 0.000003416 0.000001565 0.000002290
6 6 -0.000003122 -0.000000260 -0.000002725
7 6 -0.000001376 0.000000086 -0.000001281
8 6 0.000001985 -0.000000636 0.000002671
9 1 -0.000002132 0.000001408 -0.000000234
10 1 0.000002320 -0.000001226 -0.000000016
11 6 -0.000000732 0.000001969 -0.000000858
12 6 0.000000881 -0.000003545 0.000000612
13 1 -0.000000239 0.000000345 -0.000000324
14 6 0.000000441 0.000000152 0.000000399
15 6 -0.000000410 0.000001574 -0.000000254
16 1 0.000000085 -0.000000145 0.000000212
17 1 -0.000000165 -0.000000459 -0.000000019
18 1 -0.000000759 -0.000000185 -0.000000022
19 1 0.000000607 0.000000120 -0.000000051
20 1 -0.000000403 -0.000000450 -0.000001613
-------------------------------------------------------------------
Cartesian Forces: Max 0.000009364 RMS 0.000002324
Z-matrix is all fixed cartesians, so copy forces.
Leave Link 716 at Tue Feb 24 18:29:18 2015, MaxMem= 655360000 cpu: 0.2
(Enter /opt/g09/l103.exe)
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
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.
Eigenvalues --- 0.00019 0.00027 0.00066 0.00091 0.00201
Eigenvalues --- 0.00267 0.00372 0.00859 0.01096 0.01338
Eigenvalues --- 0.01357 0.01525 0.01552 0.03209 0.03329
Eigenvalues --- 0.03566 0.03707 0.04530 0.04681 0.04939
Eigenvalues --- 0.05225 0.06977 0.07660 0.08379 0.09476
Eigenvalues --- 0.09836 0.10401 0.11422 0.12469 0.13818
Eigenvalues --- 0.14865 0.16042 0.16108 0.18161 0.18749
Eigenvalues --- 0.19672 0.21776 0.29734 0.41425 0.43723
Eigenvalues --- 0.55949 0.67294 0.71527 0.78079 0.82223
Eigenvalues --- 0.83722 0.92366 0.93892 0.97554 0.99753
Eigenvalues --- 1.54632 1.76891 2.38985 2.39364
Angle between quadratic step and forces= 84.70 degrees.
Linear search not attempted -- first point.
TrRot= 0.000001 -0.000001 0.000005 0.000000 -0.000001 0.000000
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
X1 -0.83228 0.00001 0.00000 -0.00003 -0.00002 -0.83230
Y1 -0.47228 0.00000 0.00000 0.00017 0.00017 -0.47211
Z1 -1.01738 0.00000 0.00000 -0.00012 -0.00012 -1.01750
X2 -3.00236 0.00000 0.00000 0.00004 0.00004 -3.00232
Y2 -1.62223 0.00000 0.00000 0.00003 0.00003 -1.62220
Z2 -0.59760 0.00000 0.00000 -0.00013 -0.00013 -0.59773
X3 3.00233 0.00000 0.00000 0.00000 0.00000 3.00232
Y3 1.62211 0.00000 0.00000 0.00009 0.00009 1.62219
Z3 0.59785 0.00000 0.00000 -0.00011 -0.00011 0.59774
X4 0.83234 -0.00001 0.00000 -0.00003 -0.00003 0.83231
Y4 0.47199 0.00000 0.00000 0.00012 0.00012 0.47210
Z4 1.01763 0.00000 0.00000 -0.00012 -0.00012 1.01751
X5 -5.14268 0.00000 0.00000 0.00008 0.00008 -5.14260
Y5 -2.83308 0.00000 0.00000 -0.00003 -0.00003 -2.83311
Z5 -0.00684 0.00000 0.00000 -0.00014 -0.00014 -0.00698
X6 5.14259 0.00000 0.00000 0.00001 0.00001 5.14261
Y6 2.83310 0.00000 0.00000 0.00000 0.00000 2.83311
Z6 0.00720 0.00000 0.00000 -0.00021 -0.00021 0.00700
X7 -7.56001 0.00000 0.00000 0.00006 0.00006 -7.55995
Y7 -1.70511 0.00000 0.00000 -0.00008 -0.00008 -1.70519
Z7 0.29392 0.00000 0.00000 -0.00006 -0.00006 0.29386
X8 7.55994 0.00000 0.00000 0.00001 0.00001 7.55996
Y8 1.70526 0.00000 0.00000 -0.00007 -0.00007 1.70519
Z8 -0.29382 0.00000 0.00000 -0.00003 -0.00002 -0.29384
X9 -0.18796 0.00000 0.00000 -0.00015 -0.00015 -0.18811
Y9 -0.16620 0.00000 0.00000 0.00037 0.00037 -0.16583
Z9 -2.94343 0.00000 0.00000 -0.00013 -0.00013 -2.94356
X10 0.18810 0.00000 0.00000 0.00001 0.00001 0.18811
Y10 0.16575 0.00000 0.00000 0.00008 0.00008 0.16583
Z10 2.94368 0.00000 0.00000 -0.00012 -0.00011 2.94357
X11 8.02535 0.00000 0.00000 -0.00005 -0.00005 8.02531
Y11 -0.88836 0.00000 0.00000 -0.00007 -0.00007 -0.88843
Z11 -0.07667 0.00000 0.00000 0.00017 0.00018 -0.07649
X12 8.47343 0.00000 0.00000 -0.00009 -0.00008 8.47335
Y12 -3.14550 0.00000 0.00000 -0.00006 -0.00006 -3.14556
Z12 0.11152 0.00000 0.00000 0.00036 0.00038 0.11190
X13 8.83632 0.00000 0.00000 -0.00014 -0.00014 8.83618
Y13 -5.11980 0.00000 0.00000 -0.00006 -0.00006 -5.11986
Z13 0.27212 0.00000 0.00000 0.00047 0.00048 0.27260
X14 -8.02533 0.00000 0.00000 0.00003 0.00003 -8.02530
Y14 0.88849 0.00000 0.00000 -0.00006 -0.00006 0.88843
Z14 0.07636 0.00000 0.00000 0.00015 0.00015 0.07651
X15 -8.47333 0.00000 0.00000 -0.00001 -0.00001 -8.47334
Y15 3.14561 0.00000 0.00000 -0.00005 -0.00006 3.14556
Z15 -0.11220 0.00000 0.00000 0.00032 0.00032 -0.11188
X16 -8.83614 0.00000 0.00000 -0.00004 -0.00004 -8.83618
Y16 5.11990 0.00000 0.00000 -0.00004 -0.00005 5.11986
Z16 -0.27309 0.00000 0.00000 0.00051 0.00051 -0.27258
X17 -5.05810 0.00000 0.00000 0.00010 0.00010 -5.05800
Y17 -4.87913 0.00000 0.00000 -0.00005 -0.00005 -4.87917
Z17 0.22358 0.00000 0.00000 -0.00028 -0.00028 0.22330
X18 -9.14395 0.00000 0.00000 0.00007 0.00007 -9.14388
Y18 -2.94029 0.00000 0.00000 -0.00012 -0.00012 -2.94041
Z18 0.71876 0.00000 0.00000 -0.00013 -0.00013 0.71863
X19 9.14383 0.00000 0.00000 0.00005 0.00005 9.14388
Y19 2.94055 0.00000 0.00000 -0.00014 -0.00014 2.94041
Z19 -0.71853 0.00000 0.00000 -0.00010 -0.00009 -0.71862
X20 5.05794 0.00000 0.00000 0.00006 0.00006 5.05800
Y20 4.87919 0.00000 0.00000 -0.00002 -0.00002 4.87917
Z20 -0.22291 0.00000 0.00000 -0.00038 -0.00038 -0.22328
Item Value Threshold Converged?
Maximum Force 0.000009 0.000450 YES
RMS Force 0.000002 0.000300 YES
Maximum Displacement 0.000508 0.001800 YES
RMS Displacement 0.000160 0.001200 YES
Predicted change in Energy=-1.021101D-09
Optimization completed.
-- Stationary point found.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Leave Link 103 at Tue Feb 24 18:29:18 2015, MaxMem= 655360000 cpu: 0.1
(Enter /opt/g09/l9999.exe)
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SCIENCE IS A VERY HUMAN FORM OF KNOWLEDGE.
WE ARE ALWAYS AT THE BRINK OF THE KNOWN,
WE ALWAYS FEEL FORWARD FOR WHAT IS HOPED.
EVERY JUDGEMENT IN SCIENCE STANDS ON THE EDGE OF ERROR, AND IS PERSONAL.
SCIENCE IS A TRIBUTE TO WHAT WE CAN KNOW ALTHOUGH WE ARE FALLIBLE.
-- J. BRONOWSKI
Job cpu time: 0 days 3 hours 32 minutes 18.3 seconds.
File lengths (MBytes): RWF= 9465 Int= 0 D2E= 0 Chk= 4 Scr= 1
Normal termination of Gaussian 09 at Tue Feb 24 18:29:19 2015.
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