Entering Link 1 = C:\G09W\l1.exe PID= 5324.

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.

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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

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of this program is prohibited from giving any competitor of

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

Cite this work as:

Gaussian 09, Revision D.01,

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

M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,

G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,

A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,

M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,

Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,

J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,

K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,

K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,

M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,

V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,

O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,

R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,

P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,

O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,

and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.

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

Gaussian 09: IA32W-G09RevD.01 24-Apr-2013

24-Jul-2023

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

%mem=1GB

%nprocshared=4

Will use up to 4 processors via shared memory.

%chk=D:\HUSSNAN BOOKS\my.chk

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

# freq b3lyp/6-311++g(d,p) geom=connectivity

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

1/10=4,30=1,38=1,57=2/1,3;

2/12=2,17=6,18=5,40=1/2;

3/5=4,6=6,7=1111,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3;

4//1;

5/5=2,38=5,98=1/2;

8/6=4,10=90,11=11/1;

11/6=1,8=1,9=11,15=111,16=1/1,2,10;

10/6=1/2;

6/7=2,8=2,9=2,10=2,18=1,28=1/1;

7/8=1,10=1,25=1/1,2,3,16;

1/10=4,30=1/3;

99//99;

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

Title Card Required

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

Symbolic Z-matrix:

Charge = 0 Multiplicity = 1

C 3.6844 1.11232 0.00062

C 2.46328 1.77323 0.00014

C 1.28022 1.03466 -0.00036

C 1.28282 -0.37654 -0.0002

C 2.53912 -1.03014 0.00044

C 3.71856 -0.275 0.00088

C 0. 1.79928 -0.00083

C 0. -1.15236 -0.00106

C -1.28282 -0.37654 -0.00039

C -1.28022 1.03466 -0.00007

C -2.46328 1.77323 0.00072

H -2.39998 2.85304 0.00075

C -3.6844 1.11232 0.00124

C -3.71855 -0.275 0.00098

C -2.53912 -1.03014 0.00006

H 4.61218 1.67276 0.00096

H 2.39998 2.85305 -0.00001

H 4.67225 -0.79575 0.00153

H -4.61218 1.67275 0.00192

H -4.67225 -0.79576 0.00145

O 2.60603 -2.38276 0.00077

H 3.5327 -2.64903 0.0013

O -2.60603 -2.38276 -0.00027

H -3.5327 -2.64904 0.00023

O 0. -2.36807 -0.00169

O -0.00001 3.02035 -0.00146

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

Input orientation:

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

Center Atomic Atomic Coordinates (Angstroms)

Number Number Type X Y Z

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

1 6 0 3.684396 1.112323 0.000619

2 6 0 2.463276 1.773232 0.000141

3 6 0 1.280215 1.034657 -0.000356

4 6 0 1.282818 -0.376538 -0.000196

5 6 0 2.539117 -1.030137 0.000437

6 6 0 3.718555 -0.274995 0.000879

7 6 0 -0.000001 1.799276 -0.000834

8 6 0 0.000001 -1.152363 -0.001061

9 6 0 -1.282817 -0.376540 -0.000385

10 6 0 -1.280216 1.034655 -0.000069

11 6 0 -2.463277 1.773230 0.000720

12 1 0 -2.399981 2.853043 0.000750

13 6 0 -3.684397 1.112320 0.001241

14 6 0 -3.718554 -0.274998 0.000984

15 6 0 -2.539115 -1.030139 0.000058

16 1 0 4.612176 1.672755 0.000957

17 1 0 2.399980 2.853045 -0.000011

18 1 0 4.672254 -0.795753 0.001533

19 1 0 -4.612176 1.672752 0.001918

20 1 0 -4.672253 -0.795757 0.001453

21 8 0 2.606034 -2.382760 0.000773

22 1 0 3.532700 -2.649034 0.001296

23 8 0 -2.606030 -2.382762 -0.000270

24 1 0 -3.532696 -2.649037 0.000234

25 8 0 0.000001 -2.368068 -0.001689

26 8 0 -0.000006 3.020351 -0.001463

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

Distance matrix (angstroms):

1 2 3 4 5

1 C 0.000000

2 C 1.388501 0.000000

3 C 2.405435 1.394678 0.000000

4 C 2.825648 2.452548 1.411197 0.000000

5 C 2.429362 2.804395 2.418307 1.416149 0.000000

6 C 1.387738 2.402282 2.767795 2.437853 1.400469

7 C 3.747891 2.463415 1.491173 2.525825 3.801671

8 C 4.324763 3.824504 2.534167 1.499175 2.542057

9 C 5.185549 4.319112 2.925852 2.565635 3.877418

10 C 4.965220 3.815656 2.560431 2.925852 4.341736

11 C 6.183096 4.926553 3.815655 4.319112 5.734354

12 H 6.328487 4.981693 4.104920 4.898286 6.282816

13 C 7.368793 6.183097 4.965220 5.185550 6.581964

14 C 7.531821 6.512317 5.167484 5.002403 6.303069

15 C 6.581963 5.734353 4.341735 3.877417 5.078232

16 H 1.083910 2.151248 3.392512 3.909505 3.406347

17 H 2.163293 1.081667 2.135511 3.417347 3.885674

18 H 2.148632 3.388107 3.854391 3.415263 2.145975

19 H 8.315479 7.076166 5.926841 6.241037 7.645038

20 H 8.571718 7.583896 6.227543 5.969809 7.215178

21 O 3.657659 4.158443 3.665588 2.403295 1.354277

22 H 3.764415 4.549737 4.317785 3.197844 1.899483

23 O 7.196185 6.555162 5.175099 4.375851 5.319975

24 H 8.138442 7.450379 6.060834 5.324794 6.283928

25 O 5.068323 4.818516 3.635586 2.368927 2.870048

26 O 4.149144 2.760990 2.362615 3.631046 4.780544

6 7 8 9 10

6 C 0.000000

7 C 4.257965 0.000000

8 C 3.820657 2.951639 0.000000

9 C 5.002403 2.525825 1.499174 0.000000

10 C 5.167484 1.491173 2.534167 1.411197 0.000000

11 C 6.512317 2.463414 3.824505 2.452549 1.394678

12 H 6.871761 2.621132 4.669389 3.417347 2.135511

13 C 7.531822 3.747891 4.324764 2.825649 2.405435

14 C 7.437109 4.257963 3.820658 2.437853 2.767794

15 C 6.303069 3.801669 2.542056 1.416148 2.418305

16 H 2.142963 4.613912 5.408646 6.241038 5.926842

17 H 3.394595 2.621133 4.669389 4.898287 4.104922

18 H 1.086615 5.344544 4.685843 5.969809 6.227543

19 H 8.555396 4.613911 5.408647 3.909506 3.392511

20 H 8.406953 5.344543 4.685844 3.415263 3.854390

21 O 2.383354 4.927560 2.881890 4.375852 5.175100

22 H 2.381303 5.680444 3.836664 5.324794 6.060835

23 O 6.666563 4.927558 2.881888 2.403293 3.665586

24 H 7.629988 5.680442 3.836663 3.197843 4.317783

25 O 4.267154 4.167344 1.215705 2.368925 3.635586

26 O 4.968602 1.221075 4.172714 3.631043 2.362610

11 12 13 14 15

11 C 0.000000

12 H 1.081667 0.000000

13 C 1.388501 2.163294 0.000000

14 C 2.402282 3.394595 1.387738 0.000000

15 C 2.804395 3.885674 2.429363 1.400470 0.000000

16 H 7.076166 7.110796 8.315480 8.555396 7.645038

17 H 4.981693 4.799961 6.328489 6.871762 6.282816

18 H 7.583896 7.958029 8.571719 8.406952 7.215177

19 H 2.151247 2.507368 1.083909 2.142963 3.406348

20 H 3.388107 4.298484 2.148632 1.086615 2.145976

21 O 6.555163 7.243882 7.196187 6.666564 5.319976

22 H 7.450380 8.091326 8.138444 7.629989 6.283929

23 O 4.158443 5.239858 3.657660 2.383355 1.354277

24 H 4.549737 5.617466 3.764415 2.381303 1.899483

25 O 4.818516 5.746296 5.068323 4.267154 2.870047

26 O 2.760982 2.405801 4.149136 4.968594 4.780538

16 17 18 19 20

16 H 0.000000

17 H 2.507368 0.000000

18 H 2.469239 4.298483 0.000000

19 H 9.224352 7.110797 9.606985 0.000000

20 H 9.606986 7.958030 9.344507 2.469240 0.000000

21 O 4.524578 5.239858 2.605352 8.279477 7.449298

22 H 4.454563 5.617466 2.175600 9.220458 8.411652

23 O 8.279476 7.243881 7.449297 4.524580 2.605353

24 H 9.220457 8.091326 8.411651 4.454564 2.175601

25 O 6.131918 5.746296 4.929719 6.131918 4.929719

26 O 4.805023 2.405811 6.032634 4.805013 6.032626

21 22 23 24 25

21 O 0.000000

22 H 0.964164 0.000000

23 O 5.212064 6.144502 0.000000

24 H 6.144502 7.065396 0.964164 0.000000

25 O 2.606076 3.543856 2.606073 3.543853 0.000000

26 O 5.998755 6.679966 5.998749 6.679960 5.388419

26

26 O 0.000000

Stoichiometry C14H8O4

Framework group C1[X(C14H8O4)]

Deg. of freedom 72

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 3.684396 1.112323 0.000619

2 6 0 2.463276 1.773232 0.000141

3 6 0 1.280215 1.034657 -0.000356

4 6 0 1.282818 -0.376538 -0.000196

5 6 0 2.539117 -1.030137 0.000437

6 6 0 3.718555 -0.274995 0.000879

7 6 0 -0.000001 1.799276 -0.000834

8 6 0 0.000001 -1.152363 -0.001061

9 6 0 -1.282817 -0.376540 -0.000385

10 6 0 -1.280216 1.034655 -0.000069

11 6 0 -2.463277 1.773230 0.000720

12 1 0 -2.399981 2.853043 0.000750

13 6 0 -3.684397 1.112320 0.001241

14 6 0 -3.718554 -0.274998 0.000984

15 6 0 -2.539115 -1.030139 0.000058

16 1 0 4.612176 1.672755 0.000957

17 1 0 2.399980 2.853045 -0.000011

18 1 0 4.672254 -0.795753 0.001533

19 1 0 -4.612176 1.672752 0.001918

20 1 0 -4.672253 -0.795757 0.001453

21 8 0 2.606034 -2.382760 0.000773

22 1 0 3.532700 -2.649034 0.001296

23 8 0 -2.606030 -2.382762 -0.000270

24 1 0 -3.532696 -2.649037 0.000234

25 8 0 0.000001 -2.368068 -0.001689

26 8 0 -0.000006 3.020351 -0.001463

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

Rotational constants (GHZ): 0.7531687 0.3668163 0.2466771

Standard basis: 6-311++G(d,p) (5D, 7F)

There are 470 symmetry adapted cartesian basis functions of A symmetry.

There are 452 symmetry adapted basis functions of A symmetry.

452 basis functions, 720 primitive gaussians, 470 cartesian basis functions

62 alpha electrons 62 beta electrons

nuclear repulsion energy 1232.9629422851 Hartrees.

NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F

Integral buffers will be 262144 words long.

Raffenetti 2 integral format.

Two-electron integral symmetry is turned on.

One-electron integrals computed using PRISM.

NBasis= 452 RedAO= T EigKep= 1.49D-06 NBF= 452

NBsUse= 445 1.00D-06 EigRej= 9.44D-07 NBFU= 445

ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00

Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess.

HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 NMtDT0= 0

Petite list used in FoFCou.

Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.

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

Requested convergence on energy=1.00D-06.

No special actions if energy rises.

SCF Done: E(RB3LYP) = -839.429342440 A.U. after 15 cycles

NFock= 15 Conv=0.82D-08 -V/T= 2.0039

DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000

Range of M.O.s used for correlation: 1 445

NBasis= 452 NAE= 62 NBE= 62 NFC= 0 NFV= 0

NROrb= 445 NOA= 62 NOB= 62 NVA= 383 NVB= 383

**** Warning!!: The largest alpha MO coefficient is 0.11796284D+03

Symmetrizing basis deriv contribution to polar:

IMax=3 JMax=2 DiffMx= 0.00D+00

G2DrvN: will do 27 centers at a time, making 1 passes.

Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00.

End of G2Drv F.D. properties file 721 does not exist.

End of G2Drv F.D. properties file 722 does not exist.

End of G2Drv F.D. properties file 788 does not exist.