Log. File2Al2Br2Cl4freq
Entering Gaussian System, Link 0=g03
Initial command:
/apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/73280/Gau-21265.inp -scrdir=/home/scan-user-1/run/73280/
Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 21266.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011,
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
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The following legend is applicable only to US Government
contracts under FAR:
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and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
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---------------------------------------------------------------
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
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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
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it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 09, Revision C.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, 2010.
******************************************
Gaussian 09: EM64L-G09RevC.01 23-Sep-2011
26-Feb-2013
******************************************
%nprocshared=4
Will use up to 4 processors via shared memory.
%mem=7000MB
%NoSave
%Chk=chk.chk
%rwf=/tmp/pbs.3921253.cx1b/rwf
------------------------------------------------------
# freq b3lyp/gen geom=connectivity gfinput pseudo=read
------------------------------------------------------
1/10=4,30=1,38=1,57=2/1,3;
2/12=2,17=6,18=5,40=1/2;
3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=2,74=-5/1,2,3;
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;
-----------------------
Al2Br2Cl4 Frequnecy GEN
-----------------------
Charge = 0 Multiplicity = 1
Symbolic Z-Matrix:
Al 1.73335 0. 0.
Al -1.73335 0. 0.
Cl 2.75213 -1.82884 0.
Cl 2.75217 1.82881 0.
Cl -2.75213 -1.82884 0.
Cl -2.75217 1.82881 0.
Br 0. 0.00002 1.78662
Br 0. 0.00002 -1.78662
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 13 0 1.733347 -0.000004 0.000000
2 13 0 -1.733347 -0.000004 0.000000
3 17 0 2.752125 -1.828839 -0.000001
4 17 0 2.752168 1.828807 0.000000
5 17 0 -2.752125 -1.828839 0.000000
6 17 0 -2.752168 1.828807 0.000001
7 35 0 0.000000 0.000016 1.786623
8 35 0 0.000000 0.000018 -1.786623
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 Al 0.000000
2 Al 3.466694 0.000000
3 Cl 2.093453 4.843975 0.000000
4 Cl 2.093453 4.844006 3.657646 0.000000
5 Cl 4.843975 2.093453 5.504250 6.608753 0.000000
6 Cl 4.844006 2.093453 6.608753 5.504336 3.657646
7 Br 2.489280 2.489280 3.756452 3.756451 3.756451
8 Br 2.489280 2.489280 3.756452 3.756450 3.756452
6 7 8
6 Cl 0.000000
7 Br 3.756451 0.000000
8 Br 3.756451 3.573246 0.000000
Stoichiometry Al2Br2Cl4
Framework group CS[SG(Br2),X(Al2Cl4)]
Deg. of freedom 10
Full point group CS NOp 2
Largest Abelian subgroup CS NOp 2
Largest concise Abelian subgroup CS NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 13 0 0.000000 0.000004 1.733347
2 13 0 0.000000 0.000004 -1.733347
3 17 0 -0.000001 1.828839 2.752125
4 17 0 0.000000 -1.828807 2.752168
5 17 0 -0.000001 1.828839 -2.752125
6 17 0 0.000000 -1.828807 -2.752168
7 35 0 1.786623 -0.000016 0.000000
8 35 0 -1.786623 -0.000018 0.000000
---------------------------------------------------------------------
Rotational constants (GHZ): 0.5201275 0.2991439 0.2929038
General basis read from cards: (5D, 7F)
======================================================================================================
Pseudopotential Parameters
======================================================================================================
Center Atomic Valence Angular Power
Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient
======================================================================================================
1 13
No pseudopotential on this center.
2 13
No pseudopotential on this center.
3 17
No pseudopotential on this center.
4 17
No pseudopotential on this center.
5 17
No pseudopotential on this center.
6 17
No pseudopotential on this center.
7 35 7
F and up
1 213.6143969 -28.00000000 0.00000000
2 41.0585380 -134.92688520 0.00000000
2 8.7086530 -41.92719130 0.00000000
2 2.6074661 -5.93364200 0.00000000
S - F
0 54.1980682 3.00000000 0.00000000
1 32.9053558 27.34306420 0.00000000
2 13.6744890 118.80288470 0.00000000
2 3.0341152 43.43548760 0.00000000
P - F
0 54.2563340 5.00000000 0.00000000
1 26.0095593 25.05042520 0.00000000
2 28.2012995 92.61574630 0.00000000
2 9.4341061 95.82490160 0.00000000
2 2.5321764 26.26849830 0.00000000
D - F
0 87.6328721 3.00000000 0.00000000
1 61.7373377 22.55335570 0.00000000
2 32.4385104 178.12419880 0.00000000
2 8.7537199 76.99241620 0.00000000
2 1.6633189 9.48182700 0.00000000
8 35 7
F and up
1 213.6143969 -28.00000000 0.00000000
2 41.0585380 -134.92688520 0.00000000
2 8.7086530 -41.92719130 0.00000000
2 2.6074661 -5.93364200 0.00000000
S - F
0 54.1980682 3.00000000 0.00000000
1 32.9053558 27.34306420 0.00000000
2 13.6744890 118.80288470 0.00000000
2 3.0341152 43.43548760 0.00000000
P - F
0 54.2563340 5.00000000 0.00000000
1 26.0095593 25.05042520 0.00000000
2 28.2012995 92.61574630 0.00000000
2 9.4341061 95.82490160 0.00000000
2 2.5321764 26.26849830 0.00000000
D - F
0 87.6328721 3.00000000 0.00000000
1 61.7373377 22.55335570 0.00000000
2 32.4385104 178.12419880 0.00000000
2 8.7537199 76.99241620 0.00000000
2 1.6633189 9.48182700 0.00000000
======================================================================================================
AO basis set in the form of general basis input (Overlap normalization):
1 0
S 6 1.00 0.000000000000
0.1398310000D+05 0.1942669947D-02
0.2098750000D+04 0.1485989959D-01
0.4777050000D+03 0.7284939800D-01
0.1343600000D+03 0.2468299932D+00
0.4287090000D+02 0.4872579866D+00
0.1451890000D+02 0.3234959911D+00
SP 6 1.00 0.000000000000
0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02
0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01
0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00
0.6599140000D+01 0.1156350011D+00 0.3304756828D+00
0.2490490000D+01 0.6125950058D+00 0.4491455689D+00
0.9445450000D+00 0.3937990037D+00 0.2657037450D+00
SP 3 1.00 0.000000000000
0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01
0.3975900000D+00 0.1445835873D-02 0.2445330264D+00
0.1600950000D+00 0.1092794439D+01 0.8049340867D+00
SP 1 1.00 0.000000000000
0.5565770000D-01 0.1000000000D+01 0.1000000000D+01
D 1 1.00 0.000000000000
0.3250000000D+00 0.1000000000D+01
****
2 0
S 6 1.00 0.000000000000
0.1398310000D+05 0.1942669947D-02
0.2098750000D+04 0.1485989959D-01
0.4777050000D+03 0.7284939800D-01
0.1343600000D+03 0.2468299932D+00
0.4287090000D+02 0.4872579866D+00
0.1451890000D+02 0.3234959911D+00
SP 6 1.00 0.000000000000
0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02
0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01
0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00
0.6599140000D+01 0.1156350011D+00 0.3304756828D+00
0.2490490000D+01 0.6125950058D+00 0.4491455689D+00
0.9445450000D+00 0.3937990037D+00 0.2657037450D+00
SP 3 1.00 0.000000000000
0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01
0.3975900000D+00 0.1445835873D-02 0.2445330264D+00
0.1600950000D+00 0.1092794439D+01 0.8049340867D+00
SP 1 1.00 0.000000000000
0.5565770000D-01 0.1000000000D+01 0.1000000000D+01
D 1 1.00 0.000000000000
0.3250000000D+00 0.1000000000D+01
****
3 0
S 6 1.00 0.000000000000
0.2518010000D+05 0.1832959848D-02
0.3780350000D+04 0.1403419883D-01
0.8604740000D+03 0.6909739426D-01
0.2421450000D+03 0.2374519803D+00
0.7733490000D+02 0.4830339599D+00
0.2624700000D+02 0.3398559718D+00
SP 6 1.00 0.000000000000
0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02
0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01
0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00
0.1378340000D+02 0.4501632776D-01 0.3279510723D+00
0.5452150000D+01 0.5893533634D+00 0.4535271000D+00
0.2225880000D+01 0.4652062868D+00 0.2521540556D+00
SP 3 1.00 0.000000000000
0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01
0.1144270000D+01 0.6158925141D-01 0.3235723331D+00
0.4203770000D+00 0.1060184328D+01 0.7435077653D+00
SP 1 1.00 0.000000000000
0.1426570000D+00 0.1000000000D+01 0.1000000000D+01
D 1 1.00 0.000000000000
0.7500000000D+00 0.1000000000D+01
****
4 0
S 6 1.00 0.000000000000
0.2518010000D+05 0.1832959848D-02
0.3780350000D+04 0.1403419883D-01
0.8604740000D+03 0.6909739426D-01
0.2421450000D+03 0.2374519803D+00
0.7733490000D+02 0.4830339599D+00
0.2624700000D+02 0.3398559718D+00
SP 6 1.00 0.000000000000
0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02
0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01
0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00
0.1378340000D+02 0.4501632776D-01 0.3279510723D+00
0.5452150000D+01 0.5893533634D+00 0.4535271000D+00
0.2225880000D+01 0.4652062868D+00 0.2521540556D+00
SP 3 1.00 0.000000000000
0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01
0.1144270000D+01 0.6158925141D-01 0.3235723331D+00
0.4203770000D+00 0.1060184328D+01 0.7435077653D+00
SP 1 1.00 0.000000000000
0.1426570000D+00 0.1000000000D+01 0.1000000000D+01
D 1 1.00 0.000000000000
0.7500000000D+00 0.1000000000D+01
****
5 0
S 6 1.00 0.000000000000
0.2518010000D+05 0.1832959848D-02
0.3780350000D+04 0.1403419883D-01
0.8604740000D+03 0.6909739426D-01
0.2421450000D+03 0.2374519803D+00
0.7733490000D+02 0.4830339599D+00
0.2624700000D+02 0.3398559718D+00
SP 6 1.00 0.000000000000
0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02
0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01
0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00
0.1378340000D+02 0.4501632776D-01 0.3279510723D+00
0.5452150000D+01 0.5893533634D+00 0.4535271000D+00
0.2225880000D+01 0.4652062868D+00 0.2521540556D+00
SP 3 1.00 0.000000000000
0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01
0.1144270000D+01 0.6158925141D-01 0.3235723331D+00
0.4203770000D+00 0.1060184328D+01 0.7435077653D+00
SP 1 1.00 0.000000000000
0.1426570000D+00 0.1000000000D+01 0.1000000000D+01
D 1 1.00 0.000000000000
0.7500000000D+00 0.1000000000D+01
****
6 0
S 6 1.00 0.000000000000
0.2518010000D+05 0.1832959848D-02
0.3780350000D+04 0.1403419883D-01
0.8604740000D+03 0.6909739426D-01
0.2421450000D+03 0.2374519803D+00
0.7733490000D+02 0.4830339599D+00
0.2624700000D+02 0.3398559718D+00
SP 6 1.00 0.000000000000
0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02
0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01
0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00
0.1378340000D+02 0.4501632776D-01 0.3279510723D+00
0.5452150000D+01 0.5893533634D+00 0.4535271000D+00
0.2225880000D+01 0.4652062868D+00 0.2521540556D+00
SP 3 1.00 0.000000000000
0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01
0.1144270000D+01 0.6158925141D-01 0.3235723331D+00
0.4203770000D+00 0.1060184328D+01 0.7435077653D+00
SP 1 1.00 0.000000000000
0.1426570000D+00 0.1000000000D+01 0.1000000000D+01
D 1 1.00 0.000000000000
0.7500000000D+00 0.1000000000D+01
****
7 0
S 2 1.00 0.000000000000
0.1159000000D+01 -0.3037876889D+01
0.7107000000D+00 0.3370373488D+01
S 1 1.00 0.000000000000
0.1905000000D+00 0.1000000000D+01
P 2 1.00 0.000000000000
0.2691000000D+01 -0.1189799989D+00
0.4446000000D+00 0.1042447090D+01
P 1 1.00 0.000000000000
0.1377000000D+00 0.1000000000D+01
****
8 0
S 2 1.00 0.000000000000
0.1159000000D+01 -0.3037876889D+01
0.7107000000D+00 0.3370373488D+01
S 1 1.00 0.000000000000
0.1905000000D+00 0.1000000000D+01
P 2 1.00 0.000000000000
0.2691000000D+01 -0.1189799989D+00
0.4446000000D+00 0.1042447090D+01
P 1 1.00 0.000000000000
0.1377000000D+00 0.1000000000D+01
****
There are 66 symmetry adapted basis functions of A' symmetry.
There are 58 symmetry adapted basis functions of A" symmetry.
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
124 basis functions, 336 primitive gaussians, 130 cartesian basis functions
54 alpha electrons 54 beta electrons
nuclear repulsion energy 750.0437069597 Hartrees.
Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions.
NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
2 Symmetry operations used in ECPInt.
ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980.
LDataN: DoStor=T MaxTD1= 5 Len= 102
NBasis= 124 RedAO= T NBF= 66 58
NBsUse= 124 1.00D-06 NBFU= 66 58
Harris functional with IExCor= 402 diagonalized for initial guess.
ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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.
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')
(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')
The electronic state of the initial guess is 1-A'.
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.
Keep R1 ints in memory in canonical form, NReq=37523998.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB3LYP) = -2352.40630798 A.U. after 11 cycles
Convg = 0.9353D-08 -V/T = 2.0097
Range of M.O.s used for correlation: 1 124
NBasis= 124 NAE= 54 NBE= 54 NFC= 0 NFV= 0
NROrb= 124 NOA= 54 NOB= 54 NVA= 70 NVB= 70
2 Symmetry operations used in ECPInt.
ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980.
LDataN: DoStor=T MaxTD1= 6 Len= 172
Symmetrizing basis deriv contribution to polar:
IMax=3 JMax=2 DiffMx= 0.00D+00
G2DrvN: will do 9 centers at a time, making 1 passes doing MaxLOS=2.
Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00.
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.
IDoAtm=11111111
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
Keep R1 ints in memory in canonical form, NReq=37079706.
There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4.
18 vectors produced by pass 0 Test12= 2.10D-14 5.56D-09 XBig12= 9.51D+01 3.63D+00.
AX will form 18 AO Fock derivatives at one time.
18 vectors produced by pass 1 Test12= 2.10D-14 5.56D-09 XBig12= 1.07D+01 8.24D-01.
18 vectors produced by pass 2 Test12= 2.10D-14 5.56D-09 XBig12= 2.24D-01 1.31D-01.
18 vectors produced by pass 3 Test12= 2.10D-14 5.56D-09 XBig12= 2.00D-02 3.01D-02.
18 vectors produced by pass 4 Test12= 2.10D-14 5.56D-09 XBig12= 1.18D-04 3.42D-03.
18 vectors produced by pass 5 Test12= 2.10D-14 5.56D-09 XBig12= 4.40D-07 1.69D-04.
9 vectors produced by pass 6 Test12= 2.10D-14 5.56D-09 XBig12= 5.90D-10 5.29D-06.
3 vectors produced by pass 7 Test12= 2.10D-14 5.56D-09 XBig12= 1.28D-12 2.80D-07.
2 vectors produced by pass 8 Test12= 2.10D-14 5.56D-09 XBig12= 3.59D-15 1.55D-08.
Inverted reduced A of dimension 122 with in-core refinement.
Isotropic polarizability for W= 0.000000 107.06 Bohr**3.
End of Minotr Frequency-dependent properties file 721 does not exist.
End of Minotr Frequency-dependent properties file 722 does not exist.
**********************************************************************
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')
(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')
The electronic state is 1-A'.
Alpha occ. eigenvalues -- -101.53735-101.53735-101.53734-101.53733 -56.15905
Alpha occ. eigenvalues -- -56.15905 -9.47114 -9.47112 -9.47109 -9.47109
Alpha occ. eigenvalues -- -7.23077 -7.23077 -7.23075 -7.23075 -7.22606
Alpha occ. eigenvalues -- -7.22606 -7.22604 -7.22603 -7.22588 -7.22586
Alpha occ. eigenvalues -- -7.22585 -7.22585 -4.24814 -4.24814 -2.80225
Alpha occ. eigenvalues -- -2.80225 -2.80142 -2.80142 -2.79925 -2.79924
Alpha occ. eigenvalues -- -0.85444 -0.84201 -0.83147 -0.83134 -0.83025
Alpha occ. eigenvalues -- -0.82361 -0.49395 -0.48452 -0.43059 -0.42575
Alpha occ. eigenvalues -- -0.41812 -0.40559 -0.40315 -0.38053 -0.37062
Alpha occ. eigenvalues -- -0.36916 -0.35835 -0.35662 -0.35471 -0.34942
Alpha occ. eigenvalues -- -0.34690 -0.34239 -0.33788 -0.33500
Alpha virt. eigenvalues -- -0.06865 -0.06245 -0.03017 0.01473 0.01664
Alpha virt. eigenvalues -- 0.02759 0.02921 0.04716 0.08945 0.11971
Alpha virt. eigenvalues -- 0.13535 0.14951 0.16251 0.17930 0.18188
Alpha virt. eigenvalues -- 0.21437 0.32015 0.32840 0.32972 0.33800
Alpha virt. eigenvalues -- 0.34030 0.34116 0.34780 0.41250 0.43199
Alpha virt. eigenvalues -- 0.43428 0.43574 0.45080 0.45510 0.46125
Alpha virt. eigenvalues -- 0.48468 0.50128 0.50688 0.53933 0.55141
Alpha virt. eigenvalues -- 0.55992 0.57300 0.59707 0.60594 0.61069
Alpha virt. eigenvalues -- 0.61897 0.62564 0.62891 0.64005 0.67435
Alpha virt. eigenvalues -- 0.68137 0.68425 0.79571 0.84946 0.85002
Alpha virt. eigenvalues -- 0.85080 0.85220 0.85303 0.85405 0.85561
Alpha virt. eigenvalues -- 0.86536 0.89334 0.90278 0.91714 0.92673
Alpha virt. eigenvalues -- 0.94964 0.95381 0.98986 1.01984 1.20468
Alpha virt. eigenvalues -- 1.21261 1.27166 1.27696 19.05625 19.81321
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 Al 11.303529 -0.036940 0.412329 0.412329 -0.004221 -0.004221
2 Al -0.036940 11.303529 -0.004221 -0.004221 0.412329 0.412329
3 Cl 0.412329 -0.004221 16.828096 -0.017300 0.000048 -0.000001
4 Cl 0.412329 -0.004221 -0.017300 16.828095 -0.000001 0.000048
5 Cl -0.004221 0.412329 0.000048 -0.000001 16.828096 -0.017300
6 Cl -0.004221 0.412329 -0.000001 0.000048 -0.017300 16.828095
7 Br 0.213354 0.213354 -0.017821 -0.017821 -0.017821 -0.017821
8 Br 0.213354 0.213354 -0.017821 -0.017821 -0.017821 -0.017821
7 8
1 Al 0.213354 0.213354
2 Al 0.213354 0.213354
3 Cl -0.017821 -0.017821
4 Cl -0.017821 -0.017821
5 Cl -0.017821 -0.017821
6 Cl -0.017821 -0.017821
7 Br 6.815765 -0.047317
8 Br -0.047317 6.815765
Mulliken atomic charges:
1
1 Al 0.490486
2 Al 0.490486
3 Cl -0.183307
4 Cl -0.183307
5 Cl -0.183307
6 Cl -0.183307
7 Br -0.123872
8 Br -0.123872
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 Al 0.490486
2 Al 0.490486
3 Cl -0.183307
4 Cl -0.183307
5 Cl -0.183307
6 Cl -0.183307
7 Br -0.123872
8 Br -0.123872
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
APT atomic charges:
1
1 Al 1.848069
2 Al 1.848069
3 Cl -0.588051
4 Cl -0.588052
5 Cl -0.588051
6 Cl -0.588052
7 Br -0.671966
8 Br -0.671966
Sum of APT charges= 0.00000
APT Atomic charges with hydrogens summed into heavy atoms:
1
1 Al 1.848069
2 Al 1.848069
3 Cl -0.588051
4 Cl -0.588052
5 Cl -0.588051
6 Cl -0.588052
7 Br -0.671966
8 Br -0.671966
Sum of APT charges= 0.00000
Electronic spatial extent (au): <R**2>= 3338.3731
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -104.1843 YY= -114.1690 ZZ= -115.7052
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 7.1685 YY= -2.8162 ZZ= -4.3524
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0001 YYY= -0.0014 ZZZ= 0.0000 XYY= 0.0000
XXY= -0.0004 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0002
YYZ= 0.0000 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -708.5626 YYYY= -1155.0034 ZZZZ= -2990.9918 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -317.4752 XXZZ= -580.2805 YYZZ= -710.1502
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 7.500437069597D+02 E-N=-7.084762602841D+03 KE= 2.329846361549D+03
Symmetry A' KE= 1.167047128070D+03
Symmetry A" KE= 1.162799233479D+03
Exact polarizability: 90.439 0.000 105.378 0.000 0.000 125.360
Approx polarizability: 133.315 0.000 148.815 0.000 0.000 155.089
2 Symmetry operations used in ECPInt.
ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980.
LDataN: DoStor=T MaxTD1= 7 Len= 274
Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
Full mass-weighted force constant matrix:
Low frequencies --- -5.1798 -5.0280 -3.2282 -0.0042 -0.0039 -0.0033
Low frequencies --- 14.8293 63.2820 86.0840
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 -- 14.8293 63.2820 86.0835
Red. masses -- 41.0122 34.9689 47.7805
Frc consts -- 0.0053 0.0825 0.2086
IR Inten -- 0.3440 0.0000 0.0000
Atom AN X Y Z X Y Z X Y Z
1 13 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00
2 13 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00
3 17 0.00 0.27 -0.37 0.50 0.00 0.00 0.42 0.00 0.00
4 17 0.00 0.27 0.37 -0.50 0.00 0.00 -0.42 0.00 0.00
5 17 0.00 0.27 0.37 -0.50 0.00 0.00 0.42 0.00 0.00
6 17 0.00 0.27 -0.37 0.50 0.00 0.00 -0.42 0.00 0.00
7 35 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.38 0.00
8 35 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 -0.38 0.00
4 5 6
A' A' A"
Frequencies -- 86.8561 107.5853 111.0662
Red. masses -- 36.1709 44.4383 32.7368
Frc consts -- 0.1608 0.3030 0.2379
IR Inten -- 0.0000 4.5754 0.0000
Atom AN X Y Z X Y Z X Y Z
1 13 0.00 0.00 0.20 -0.14 0.00 0.00 0.00 -0.37 0.00
2 13 0.00 0.00 -0.20 -0.14 0.00 0.00 0.00 0.37 0.00
3 17 0.00 -0.13 0.45 0.43 0.00 0.00 0.00 -0.17 -0.39
4 17 0.00 0.13 0.45 0.43 0.00 0.00 0.00 -0.17 0.39
5 17 0.00 -0.13 -0.45 0.43 0.00 0.00 0.00 0.17 -0.39
6 17 0.00 0.13 -0.45 0.43 0.00 0.00 0.00 0.17 0.39
7 35 -0.15 0.00 0.00 -0.33 0.00 0.00 0.00 0.00 0.00
8 35 0.15 0.00 0.00 -0.33 0.00 0.00 0.00 0.00 0.00
7 8 9
A" A" A'
Frequencies -- 125.6582 134.8769 138.3663
Red. masses -- 40.8810 47.1309 39.3299
Frc consts -- 0.3803 0.5052 0.4436
IR Inten -- 8.1434 0.0000 7.0413
Atom AN X Y Z X Y Z X Y Z
1 13 0.00 0.00 -0.14 0.30 0.00 0.00 0.00 0.34 0.00
2 13 0.00 0.00 -0.14 -0.30 0.00 0.00 0.00 0.34 0.00
3 17 0.00 -0.28 0.35 -0.36 0.00 0.00 0.00 0.17 0.36
4 17 0.00 0.28 0.35 -0.36 0.00 0.00 0.00 0.17 -0.36
5 17 0.00 0.28 0.35 0.36 0.00 0.00 0.00 0.17 -0.36
6 17 0.00 -0.28 0.35 0.36 0.00 0.00 0.00 0.17 0.36
7 35 0.00 0.00 -0.27 0.00 0.00 -0.39 0.00 -0.27 0.00
8 35 0.00 0.00 -0.27 0.00 0.00 0.39 0.00 -0.27 0.00
10 11 12
A' A" A"
Frequencies -- 162.6548 196.9328 241.0097
Red. masses -- 53.6488 30.8919 36.9968
Frc consts -- 0.8363 0.7059 1.2661
IR Inten -- 0.0000 0.0000 99.7466
Atom AN X Y Z X Y Z X Y Z
1 13 0.00 0.00 -0.29 0.68 0.00 0.00 0.00 0.00 0.47
2 13 0.00 0.00 0.29 -0.68 0.00 0.00 0.00 0.00 0.47
3 17 0.00 -0.27 0.15 -0.02 0.00 0.00 0.00 0.31 0.10
4 17 0.00 0.27 0.15 -0.02 0.00 0.00 0.00 -0.31 0.10
5 17 0.00 -0.27 -0.15 0.02 0.00 0.00 0.00 -0.31 0.10
6 17 0.00 0.27 -0.15 0.02 0.00 0.00 0.00 0.31 0.10
7 35 0.48 0.00 0.00 0.00 0.00 0.19 0.00 0.00 -0.25
8 35 -0.48 0.00 0.00 0.00 0.00 -0.19 0.00 0.00 -0.25
13 14 15
A' A' A"
Frequencies -- 246.7596 341.3348 467.2240
Red. masses -- 36.5227 30.2305 30.5918
Frc consts -- 1.3103 2.0752 3.9346
IR Inten -- 0.0000 160.6481 346.5508
Atom AN X Y Z X Y Z X Y Z
1 13 0.00 0.00 0.45 0.68 0.00 0.00 0.00 0.00 0.53
2 13 0.00 0.00 -0.45 0.68 0.00 0.00 0.00 0.00 0.53
3 17 0.00 0.34 0.11 -0.07 0.00 0.00 0.00 -0.28 -0.17
4 17 0.00 -0.34 0.11 -0.07 0.00 0.00 0.00 0.28 -0.17
5 17 0.00 0.34 -0.11 -0.07 0.00 0.00 0.00 0.28 -0.17
6 17 0.00 -0.34 -0.11 -0.07 0.00 0.00 0.00 -0.28 -0.17
7 35 0.23 0.00 0.00 -0.17 0.00 0.00 0.00 0.00 -0.03
8 35 -0.23 0.00 0.00 -0.17 0.00 0.00 0.00 0.00 -0.03
16 17 18
A' A" A'
Frequencies -- 493.9089 608.1072 616.3225
Red. masses -- 30.0653 29.1544 29.0950
Frc consts -- 4.3213 6.3520 6.5115
IR Inten -- 0.0000 0.0000 331.8049
Atom AN X Y Z X Y Z X Y Z
1 13 0.00 0.00 0.56 0.00 0.60 0.00 0.00 0.61 0.00
2 13 0.00 0.00 -0.56 0.00 -0.60 0.00 0.00 0.61 0.00
3 17 0.00 -0.26 -0.16 0.00 -0.23 -0.12 0.00 -0.23 -0.12
4 17 0.00 0.26 -0.16 0.00 -0.23 0.12 0.00 -0.23 0.12
5 17 0.00 -0.26 0.16 0.00 0.23 -0.12 0.00 -0.23 0.12
6 17 0.00 0.26 0.16 0.00 0.23 0.12 0.00 -0.23 -0.12
7 35 0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00
8 35 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00
-------------------
- Thermochemistry -
-------------------
Temperature 298.150 Kelvin. Pressure 1.00000 Atm.
Atom 1 has atomic number 13 and mass 26.98154
Atom 2 has atomic number 13 and mass 26.98154
Atom 3 has atomic number 17 and mass 34.96885
Atom 4 has atomic number 17 and mass 34.96885
Atom 5 has atomic number 17 and mass 34.96885
Atom 6 has atomic number 17 and mass 34.96885
Atom 7 has atomic number 35 and mass 78.91834
Atom 8 has atomic number 35 and mass 78.91834
Molecular mass: 351.67517 amu.
Principal axes and moments of inertia in atomic units:
1 2 3
Eigenvalues -- 3469.805496033.020586161.54924
X 0.00000 1.00000 0.00000
Y 0.00000 0.00000 1.00000
Z 1.00000 0.00000 0.00000
This molecule is an asymmetric top.
Rotational symmetry number 1.
Warning -- assumption of classical behavior for rotation
may cause significant error
Rotational temperatures (Kelvin) 0.02496 0.01436 0.01406
Rotational constants (GHZ): 0.52013 0.29914 0.29290
Zero-point vibrational energy 25377.9 (Joules/Mol)
6.06547 (Kcal/Mol)
Warning -- explicit consideration of 18 degrees of freedom as
vibrations may cause significant error
Vibrational temperatures: 21.34 91.05 123.85 124.97 154.79
(Kelvin) 159.80 180.79 194.06 199.08 234.02
283.34 346.76 355.03 491.10 672.23
710.62 874.93 886.75
Zero-point correction= 0.009666 (Hartree/Particle)
Thermal correction to Energy= 0.022526
Thermal correction to Enthalpy= 0.023470
Thermal correction to Gibbs Free Energy= -0.034845
Sum of electronic and zero-point Energies= -2352.396642
Sum of electronic and thermal Energies= -2352.383782
Sum of electronic and thermal Enthalpies= -2352.382838
Sum of electronic and thermal Free Energies= -2352.441153
E (Thermal) CV S
KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin
Total 14.135 36.951 122.734
Electronic 0.000 0.000 0.000
Translational 0.889 2.981 43.467
Rotational 0.889 2.981 33.222
Vibrational 12.358 30.989 46.045
Vibration 1 0.593 1.986 7.228
Vibration 2 0.597 1.972 4.352
Vibration 3 0.601 1.959 3.747
Vibration 4 0.601 1.958 3.730
Vibration 5 0.606 1.943 3.312
Vibration 6 0.607 1.940 3.250
Vibration 7 0.611 1.927 3.011
Vibration 8 0.613 1.919 2.875
Vibration 9 0.614 1.915 2.826
Vibration 10 0.623 1.888 2.519
Vibration 11 0.636 1.844 2.162
Vibration 12 0.658 1.778 1.795
Vibration 13 0.661 1.768 1.754
Vibration 14 0.721 1.593 1.206
Vibration 15 0.824 1.323 0.745
Vibration 16 0.850 1.264 0.674
Vibration 17 0.967 1.015 0.436
Vibration 18 0.976 0.997 0.422
Q Log10(Q) Ln(Q)
Total Bot 0.106505D+17 16.027369 36.904380
Total V=0 0.297429D+21 20.473384 47.141708
Vib (Bot) 0.101062D+02 1.004589 2.313153
Vib (Bot) 1 0.139710D+02 1.145228 2.636984
Vib (Bot) 2 0.326193D+01 0.513475 1.182320
Vib (Bot) 3 0.239003D+01 0.378404 0.871307
Vib (Bot) 4 0.236847D+01 0.374467 0.862243
Vib (Bot) 5 0.190468D+01 0.279822 0.644314
Vib (Bot) 6 0.184363D+01 0.265674 0.611737
Vib (Bot) 7 0.162412D+01 0.210617 0.484964
Vib (Bot) 8 0.150961D+01 0.178865 0.411853
Vib (Bot) 9 0.147019D+01 0.167374 0.385392
Vib (Bot) 10 0.124189D+01 0.094083 0.216634
Vib (Bot) 11 0.101368D+01 0.005902 0.013591
Vib (Bot) 12 0.813206D+00 -0.089799 -0.206771
Vib (Bot) 13 0.792147D+00 -0.101194 -0.233009
Vib (Bot) 14 0.543537D+00 -0.264771 -0.609657
Vib (Bot) 15 0.361857D+00 -0.441463 -1.016507
Vib (Bot) 16 0.334555D+00 -0.475533 -1.094955
Vib (Bot) 17 0.243499D+00 -0.613503 -1.412643
Vib (Bot) 18 0.238200D+00 -0.623058 -1.434645
Vib (V=0) 0.282231D+06 5.450605 12.550481
Vib (V=0) 1 0.144799D+02 1.160767 2.672765
Vib (V=0) 2 0.380003D+01 0.579787 1.335010
Vib (V=0) 3 0.294177D+01 0.468609 1.079013
Vib (V=0) 4 0.292067D+01 0.465482 1.071813
Vib (V=0) 5 0.246922D+01 0.392559 0.903900
Vib (V=0) 6 0.241023D+01 0.382058 0.879722
Vib (V=0) 7 0.219934D+01 0.342292 0.788157
Vib (V=0) 8 0.209026D+01 0.320200 0.737289
Vib (V=0) 9 0.205289D+01 0.312365 0.719247
Vib (V=0) 10 0.183876D+01 0.264526 0.609094
Vib (V=0) 11 0.163029D+01 0.212265 0.488758
Vib (V=0) 12 0.145462D+01 0.162750 0.374746
Vib (V=0) 13 0.143675D+01 0.157380 0.362382
Vib (V=0) 14 0.123853D+01 0.092908 0.213929
Vib (V=0) 15 0.111720D+01 0.048132 0.110829
Vib (V=0) 16 0.110160D+01 0.042025 0.096767
Vib (V=0) 17 0.105614D+01 0.023721 0.054621
Vib (V=0) 18 0.105384D+01 0.022775 0.052441
Electronic 0.100000D+01 0.000000 0.000000
Translational 0.259220D+09 8.413668 19.373186
Rotational 0.406548D+07 6.609111 15.218041
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 13 0.000013081 0.000000088 -0.000000026
2 13 -0.000013081 0.000000088 -0.000000026
3 17 -0.000001024 0.000003001 0.000000006
4 17 -0.000001003 -0.000003004 0.000000017
5 17 0.000001024 0.000003001 0.000000006
6 17 0.000001003 -0.000003004 0.000000017
7 35 0.000000000 -0.000000074 0.000001624
8 35 0.000000000 -0.000000095 -0.000001618
-------------------------------------------------------------------
Cartesian Forces: Max 0.000013081 RMS 0.000004019
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.
ITU= 0
Eigenvalues --- 0.00036 0.00530 0.01025 0.01524 0.01529
Eigenvalues --- 0.02031 0.02451 0.02861 0.03288 0.04715
Eigenvalues --- 0.06386 0.09880 0.11511 0.15676 0.25830
Eigenvalues --- 0.28453 0.41372 0.42349
Angle between quadratic step and forces= 63.84 degrees.
ClnCor: largest displacement from symmetrization is 2.72D-12 for atom 5.
Linear search not attempted -- first point.
ClnCor: largest displacement from symmetrization is 9.93D-16 for atom 6.
TrRot= 0.000000 0.000004 0.000000 0.000000 0.000000 0.000000
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
X1 3.27555 0.00001 0.00000 0.00019 0.00019 3.27574
Y1 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001
Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
X2 -3.27555 -0.00001 0.00000 -0.00019 -0.00019 -3.27574
Y2 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001
Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
X3 5.20076 0.00000 0.00000 0.00023 0.00023 5.20099
Y3 -3.45600 0.00000 0.00000 0.00004 0.00005 -3.45596
Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
X4 5.20084 0.00000 0.00000 0.00015 0.00015 5.20099
Y4 3.45594 0.00000 0.00000 -0.00001 -0.00001 3.45594
Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
X5 -5.20076 0.00000 0.00000 -0.00023 -0.00023 -5.20099
Y5 -3.45600 0.00000 0.00000 0.00004 0.00005 -3.45596
Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
X6 -5.20084 0.00000 0.00000 -0.00015 -0.00015 -5.20099
Y6 3.45594 0.00000 0.00000 -0.00001 -0.00001 3.45594
Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
Y7 0.00003 0.00000 0.00000 -0.00004 -0.00004 -0.00001
Z7 3.37623 0.00000 0.00000 -0.00007 -0.00007 3.37616
X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
Y8 0.00003 0.00000 0.00000 -0.00005 -0.00004 -0.00001
Z8 -3.37623 0.00000 0.00000 0.00007 0.00007 -3.37616
Item Value Threshold Converged?
Maximum Force 0.000013 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000231 0.001800 YES
RMS Displacement 0.000100 0.001200 YES
Predicted change in Energy=-2.135929D-09
Optimization completed.
-- Stationary point found.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
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A FOOL CAN ASK MORE QUESTIONS THAN A WISE MAN CAN ANSWER. Job cpu time: 0 days 0 hours 2 minutes 14.8 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 26 17:03:45 2013.