Log. File4Al2Br2Cl4freq
Entering Gaussian System, Link 0=g03
Initial command:
/apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/73209/Gau-17740.inp -scrdir=/home/scan-user-1/run/73209/
Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 17741.
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
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
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
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 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.3920928.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 Frequency3 GEN
------------------------
Charge = 0 Multiplicity = 1
Symbolic Z-Matrix:
Al -1.50373 -0.60923 0.
Al 1.50373 0.60924 0.
Cl -1.74752 -2.68879 -0.00001
Cl 1.74754 2.6888 0.00001
Cl 0. 0.00001 -1.62761
Cl 0. 0.00001 1.62761
Br -3.29189 0.79666 0.
Br 3.29188 -0.79667 0.
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 -1.503728 -0.609231 0.000001
2 13 0 1.503731 0.609236 -0.000001
3 17 0 -1.747520 -2.688794 -0.000011
4 17 0 1.747541 2.688796 0.000011
5 17 0 0.000001 0.000013 -1.627608
6 17 0 -0.000004 0.000005 1.627608
7 35 0 -3.291885 0.796659 -0.000004
8 35 0 3.291875 -0.796670 0.000004
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 Al 0.000000
2 Al 3.244915 0.000000
3 Cl 2.093804 4.631159 0.000000
4 Cl 4.631170 2.093804 6.413574 0.000000
5 Cl 2.298149 2.298143 3.596190 3.596192 0.000000
6 Cl 2.298142 2.298150 3.596192 3.596190 3.255216
7 Br 2.274650 4.799277 3.812276 5.382936 3.757693
8 Br 4.799265 2.274650 5.382902 3.812275 3.757693
6 7 8
6 Cl 0.000000
7 Br 3.757693 0.000000
8 Br 3.757693 6.773817 0.000000
Stoichiometry Al2Br2Cl4
Framework group C1[X(Al2Br2Cl4)]
Deg. of freedom 18
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 13 0 1.503728 0.609231 0.000001
2 13 0 -1.503731 -0.609236 -0.000001
3 17 0 1.747520 2.688794 -0.000011
4 17 0 -1.747541 -2.688796 0.000011
5 17 0 -0.000001 -0.000013 -1.627608
6 17 0 0.000004 -0.000005 1.627608
7 35 0 3.291885 -0.796659 -0.000004
8 35 0 -3.291875 0.796670 0.000004
---------------------------------------------------------------------
Rotational constants (GHZ): 0.6237753 0.2264068 0.1891515
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 124 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 823.9591066697 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= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231.
LDataN: DoStor=T MaxTD1= 5 Len= 102
NBasis= 124 RedAO= T NBF= 124
NBsUse= 124 1.00D-06 NBFU= 124
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=37523808.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB3LYP) = -2352.41629858 A.U. after 12 cycles
Convg = 0.6743D-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
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231.
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=37079550.
There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=5.
24 vectors produced by pass 0 Test12= 1.40D-14 3.70D-09 XBig12= 9.63D+01 3.64D+00.
AX will form 24 AO Fock derivatives at one time.
24 vectors produced by pass 1 Test12= 1.40D-14 3.70D-09 XBig12= 9.40D+00 8.52D-01.
24 vectors produced by pass 2 Test12= 1.40D-14 3.70D-09 XBig12= 1.79D-01 1.18D-01.
24 vectors produced by pass 3 Test12= 1.40D-14 3.70D-09 XBig12= 5.00D-03 1.57D-02.
24 vectors produced by pass 4 Test12= 1.40D-14 3.70D-09 XBig12= 6.50D-06 5.22D-04.
22 vectors produced by pass 5 Test12= 1.40D-14 3.70D-09 XBig12= 1.12D-08 2.51D-05.
7 vectors produced by pass 6 Test12= 1.40D-14 3.70D-09 XBig12= 1.03D-11 7.05D-07.
3 vectors produced by pass 7 Test12= 1.40D-14 3.70D-09 XBig12= 1.15D-14 2.11D-08.
Inverted reduced A of dimension 152 with in-core refinement.
Isotropic polarizability for W= 0.000000 104.84 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 -- -101.59187-101.59184-101.53721-101.53720 -56.16348
Alpha occ. eigenvalues -- -56.16346 -9.52759 -9.52753 -9.47098 -9.47096
Alpha occ. eigenvalues -- -7.28556 -7.28555 -7.28468 -7.28468 -7.28125
Alpha occ. eigenvalues -- -7.28122 -7.23060 -7.23059 -7.22593 -7.22593
Alpha occ. eigenvalues -- -7.22572 -7.22571 -4.25132 -4.25130 -2.80531
Alpha occ. eigenvalues -- -2.80530 -2.80452 -2.80449 -2.80281 -2.80280
Alpha occ. eigenvalues -- -0.91068 -0.88779 -0.83727 -0.83553 -0.78031
Alpha occ. eigenvalues -- -0.77930 -0.51122 -0.50850 -0.46394 -0.43352
Alpha occ. eigenvalues -- -0.42997 -0.41242 -0.40892 -0.40144 -0.38859
Alpha occ. eigenvalues -- -0.37179 -0.35663 -0.35271 -0.34931 -0.34823
Alpha occ. eigenvalues -- -0.32584 -0.32053 -0.32036 -0.31845
Alpha virt. eigenvalues -- -0.06385 -0.04771 -0.03204 0.01410 0.01965
Alpha virt. eigenvalues -- 0.02807 0.03031 0.05058 0.08428 0.11542
Alpha virt. eigenvalues -- 0.13243 0.14619 0.15181 0.16953 0.18324
Alpha virt. eigenvalues -- 0.19621 0.27900 0.32943 0.33015 0.33246
Alpha virt. eigenvalues -- 0.33675 0.35193 0.37259 0.37422 0.37829
Alpha virt. eigenvalues -- 0.41231 0.43380 0.44135 0.47426 0.47873
Alpha virt. eigenvalues -- 0.49368 0.52525 0.53269 0.53314 0.53581
Alpha virt. eigenvalues -- 0.54342 0.55201 0.55377 0.58854 0.61792
Alpha virt. eigenvalues -- 0.61945 0.63475 0.63955 0.64570 0.64677
Alpha virt. eigenvalues -- 0.67043 0.68882 0.74315 0.79829 0.80540
Alpha virt. eigenvalues -- 0.81847 0.84456 0.84683 0.84804 0.85500
Alpha virt. eigenvalues -- 0.85655 0.86735 0.89811 0.95096 0.95467
Alpha virt. eigenvalues -- 0.96893 0.97990 1.05155 1.06566 1.09196
Alpha virt. eigenvalues -- 1.14460 1.25524 1.25845 19.29784 19.41006
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 Al 11.291102 -0.044029 0.419842 -0.004649 0.199155 0.199158
2 Al -0.044029 11.291102 -0.004649 0.419842 0.199158 0.199155
3 Cl 0.419842 -0.004649 16.823166 -0.000003 -0.018512 -0.018512
4 Cl -0.004649 0.419842 -0.000003 16.823165 -0.018512 -0.018512
5 Cl 0.199155 0.199158 -0.018512 -0.018512 16.883673 -0.049980
6 Cl 0.199158 0.199155 -0.018512 -0.018512 -0.049980 16.883673
7 Br 0.448365 -0.001669 -0.017331 0.000001 -0.018005 -0.018005
8 Br -0.001669 0.448364 0.000001 -0.017331 -0.018005 -0.018005
7 8
1 Al 0.448365 -0.001669
2 Al -0.001669 0.448364
3 Cl -0.017331 0.000001
4 Cl 0.000001 -0.017331
5 Cl -0.018005 -0.018005
6 Cl -0.018005 -0.018005
7 Br 6.756399 -0.000003
8 Br -0.000003 6.756399
Mulliken atomic charges:
1
1 Al 0.492726
2 Al 0.492725
3 Cl -0.184004
4 Cl -0.184003
5 Cl -0.158971
6 Cl -0.158971
7 Br -0.149751
8 Br -0.149751
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 Al 0.492726
2 Al 0.492725
3 Cl -0.184004
4 Cl -0.184003
5 Cl -0.158971
6 Cl -0.158971
7 Br -0.149751
8 Br -0.149751
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
APT atomic charges:
1
1 Al 1.822536
2 Al 1.822537
3 Cl -0.580739
4 Cl -0.580739
5 Cl -0.722288
6 Cl -0.722288
7 Br -0.519509
8 Br -0.519509
Sum of APT charges= 0.00000
APT Atomic charges with hydrogens summed into heavy atoms:
1
1 Al 1.822536
2 Al 1.822537
3 Cl -0.580739
4 Cl -0.580739
5 Cl -0.722288
6 Cl -0.722288
7 Br -0.519509
8 Br -0.519509
Sum of APT charges= 0.00000
Electronic spatial extent (au): <R**2>= 2636.7860
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= -116.9655 YY= -114.5759 ZZ= -102.9037
XY= -0.3463 XZ= 0.0001 YZ= 0.0001
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -5.4838 YY= -3.0942 ZZ= 8.5780
XY= -0.3463 XZ= 0.0001 YZ= 0.0001
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0002 YYY= 0.0004 ZZZ= 0.0000 XYY= 0.0002
XXY= 0.0002 XXZ= 0.0000 XZZ= 0.0001 YZZ= 0.0001
YYZ= 0.0000 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -3051.4887 YYYY= -1434.0596 ZZZZ= -521.5052 XXXY= -194.1480
XXXZ= 0.0026 YYYX= -216.1726 YYYZ= 0.0014 ZZZX= 0.0023
ZZZY= 0.0015 XXYY= -743.4736 XXZZ= -568.9413 YYZZ= -325.7786
XXYZ= 0.0008 YYXZ= 0.0009 ZZXY= -54.2039
N-N= 8.239591066697D+02 E-N=-7.231345277687D+03 KE= 2.329924227958D+03
Exact polarizability: 124.304 -7.240 112.027 0.000 0.000 78.181
Approx polarizability: 156.621 -19.615 158.278 0.000 0.000 111.085
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231.
LDataN: DoStor=T MaxTD1= 7 Len= 274
Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
Full mass-weighted force constant matrix:
Low frequencies --- -4.7980 -0.0036 -0.0005 0.0002 1.4530 2.2597
Low frequencies --- 18.1745 49.1209 73.0074
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 -- 18.1745 49.1209 73.0074
Red. masses -- 43.7776 46.9368 52.2018
Frc consts -- 0.0085 0.0667 0.1639
IR Inten -- 0.4660 0.0685 0.0000
Atom AN X Y Z X Y Z X Y Z
1 13 0.07 0.12 0.00 0.00 0.00 0.16 0.19 -0.15 0.00
2 13 0.07 0.12 0.00 0.00 0.00 0.16 -0.19 0.15 0.00
3 17 0.47 0.07 0.00 0.00 0.00 0.55 0.45 -0.17 0.00
4 17 0.47 0.07 0.00 0.00 0.00 0.55 -0.45 0.17 0.00
5 17 -0.04 0.39 0.00 0.00 0.00 0.17 0.00 0.00 0.07
6 17 -0.04 0.39 0.00 0.00 0.00 0.17 0.00 0.00 -0.07
7 35 -0.21 -0.24 0.00 0.00 0.00 -0.38 0.43 0.13 0.00
8 35 -0.21 -0.24 0.00 0.00 0.00 -0.38 -0.43 -0.13 0.00
4 5 6
A A A
Frequencies -- 105.0977 109.3276 117.2177
Red. masses -- 39.5416 36.5448 34.7093
Frc consts -- 0.2573 0.2574 0.2810
IR Inten -- 0.0000 0.0000 8.6579
Atom AN X Y Z X Y Z X Y Z
1 13 -0.06 0.29 0.00 0.00 0.00 -0.11 0.00 0.00 0.33
2 13 0.06 -0.29 0.00 0.00 0.00 0.11 0.00 0.00 0.33
3 17 0.54 0.22 0.00 0.00 0.00 -0.22 0.00 0.00 -0.41
4 17 -0.54 -0.22 0.00 0.00 0.00 0.22 0.00 0.00 -0.41
5 17 0.00 0.00 0.04 -0.33 0.56 0.00 0.00 0.00 0.45
6 17 0.00 0.00 -0.04 0.33 -0.56 0.00 0.00 0.00 0.45
7 35 -0.21 0.15 0.00 0.00 0.00 0.14 0.00 0.00 -0.13
8 35 0.21 -0.15 0.00 0.00 0.00 -0.14 0.00 0.00 -0.13
7 8 9
A A A
Frequencies -- 119.8104 157.0586 159.5183
Red. masses -- 37.6722 31.2763 39.4045
Frc consts -- 0.3186 0.4546 0.5908
IR Inten -- 12.7397 0.0000 6.3746
Atom AN X Y Z X Y Z X Y Z
1 13 -0.25 -0.19 0.00 0.00 0.00 0.52 0.03 -0.18 0.00
2 13 -0.25 -0.19 0.00 0.00 0.00 -0.52 0.03 -0.18 0.00
3 17 0.42 -0.28 0.00 0.00 0.00 -0.27 -0.25 -0.16 0.00
4 17 0.42 -0.28 0.00 0.00 0.00 0.27 -0.25 -0.16 0.00
5 17 -0.32 -0.06 0.00 0.32 0.21 0.00 -0.28 0.49 0.00
6 17 -0.32 -0.06 0.00 -0.32 -0.21 0.00 -0.28 0.49 0.00
7 35 0.04 0.22 0.00 0.00 0.00 -0.09 0.22 -0.09 0.00
8 35 0.04 0.22 0.00 0.00 0.00 0.09 0.22 -0.09 0.00
10 11 12
A A A
Frequencies -- 191.7758 263.6912 280.2187
Red. masses -- 36.5461 31.0288 37.8837
Frc consts -- 0.7919 1.2712 1.7527
IR Inten -- 0.0000 0.0000 28.5696
Atom AN X Y Z X Y Z X Y Z
1 13 0.31 0.30 0.00 0.00 0.00 0.50 -0.04 -0.21 0.00
2 13 -0.31 -0.30 0.00 0.00 0.00 -0.50 -0.04 -0.21 0.00
3 17 -0.07 0.43 0.00 0.00 0.00 0.04 -0.07 -0.38 0.00
4 17 0.07 -0.43 0.00 0.00 0.00 -0.04 -0.07 -0.38 0.00
5 17 0.00 0.00 0.27 -0.46 -0.19 0.00 0.45 0.25 0.00
6 17 0.00 0.00 -0.27 0.46 0.19 0.00 0.45 0.25 0.00
7 35 0.13 -0.18 0.00 0.00 0.00 0.01 -0.16 0.13 0.00
8 35 -0.13 0.18 0.00 0.00 0.00 -0.01 -0.16 0.13 0.00
13 14 15
A A A
Frequencies -- 307.7717 412.7341 421.2592
Red. masses -- 36.4786 29.3572 30.1825
Frc consts -- 2.0358 2.9465 3.1558
IR Inten -- 0.0000 149.1146 438.5862
Atom AN X Y Z X Y Z X Y Z
1 13 0.10 -0.11 0.00 0.00 0.00 0.59 0.64 0.02 0.00
2 13 -0.10 0.11 0.00 0.00 0.00 0.59 0.64 0.02 0.00
3 17 -0.06 -0.24 0.00 0.00 0.00 -0.04 -0.04 -0.15 0.00
4 17 0.06 0.24 0.00 0.00 0.00 -0.04 -0.04 -0.15 0.00
5 17 0.00 0.00 0.63 0.00 0.00 -0.38 -0.20 -0.06 0.00
6 17 0.00 0.00 -0.63 0.00 0.00 -0.38 -0.20 -0.06 0.00
7 35 -0.12 0.09 0.00 0.00 0.00 -0.02 -0.11 0.09 0.00
8 35 0.12 -0.09 0.00 0.00 0.00 -0.02 -0.11 0.09 0.00
16 17 18
A A A
Frequencies -- 459.2768 574.1712 578.9996
Red. masses -- 29.6269 29.3878 29.3559
Frc consts -- 3.6820 5.7082 5.7983
IR Inten -- 0.0000 0.0000 316.1019
Atom AN X Y Z X Y Z X Y Z
1 13 0.66 -0.03 0.00 -0.02 0.60 0.00 -0.10 0.60 0.00
2 13 -0.66 0.03 0.00 0.02 -0.60 0.00 -0.10 0.60 0.00
3 17 -0.04 -0.09 0.00 -0.04 -0.36 0.00 -0.03 -0.34 0.00
4 17 0.04 0.09 0.00 0.04 0.36 0.00 -0.03 -0.34 0.00
5 17 0.00 0.00 -0.19 0.00 0.00 -0.03 0.00 -0.02 0.00
6 17 0.00 0.00 0.19 0.00 0.00 0.03 0.00 -0.02 0.00
7 35 -0.11 0.08 0.00 0.04 -0.04 0.00 0.05 -0.04 0.00
8 35 0.11 -0.08 0.00 -0.04 0.04 0.00 0.05 -0.04 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 -- 2893.255207971.233569541.24838
X 0.99968 0.02524 0.00000
Y -0.02524 0.99968 0.00000
Z 0.00000 0.00000 1.00000
This molecule is an asymmetric top.
Rotational symmetry number 1.
Warning -- assumption of classical behavior for rotation
may cause significant error
Rotational temperatures (Kelvin) 0.02994 0.01087 0.00908
Rotational constants (GHZ): 0.62378 0.22641 0.18915
Zero-point vibrational energy 26307.3 (Joules/Mol)
6.28759 (Kcal/Mol)
Warning -- explicit consideration of 18 degrees of freedom as
vibrations may cause significant error
Vibrational temperatures: 26.15 70.67 105.04 151.21 157.30
(Kelvin) 168.65 172.38 225.97 229.51 275.92
379.39 403.17 442.81 593.83 606.10
660.80 826.10 833.05
Zero-point correction= 0.010020 (Hartree/Particle)
Thermal correction to Energy= 0.022566
Thermal correction to Enthalpy= 0.023510
Thermal correction to Gibbs Free Energy= -0.034126
Sum of electronic and zero-point Energies= -2352.406279
Sum of electronic and thermal Energies= -2352.393733
Sum of electronic and thermal Enthalpies= -2352.392788
Sum of electronic and thermal Free Energies= -2352.450425
E (Thermal) CV S
KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin
Total 14.160 36.764 121.306
Electronic 0.000 0.000 0.000
Translational 0.889 2.981 43.467
Rotational 0.889 2.981 33.753
Vibrational 12.383 30.803 44.086
Vibration 1 0.593 1.986 6.824
Vibration 2 0.595 1.978 4.852
Vibration 3 0.599 1.967 4.071
Vibration 4 0.605 1.945 3.358
Vibration 5 0.606 1.942 3.281
Vibration 6 0.608 1.935 3.146
Vibration 7 0.609 1.933 3.103
Vibration 8 0.621 1.895 2.585
Vibration 9 0.621 1.892 2.555
Vibration 10 0.634 1.851 2.211
Vibration 11 0.670 1.739 1.637
Vibration 12 0.680 1.710 1.532
Vibration 13 0.698 1.659 1.374
Vibration 14 0.777 1.443 0.917
Vibration 15 0.784 1.424 0.888
Vibration 16 0.817 1.340 0.768
Vibration 17 0.930 1.087 0.496
Vibration 18 0.936 1.077 0.487
Q Log10(Q) Ln(Q)
Total Bot 0.497554D+16 15.696841 36.143311
Total V=0 0.202148D+21 20.305669 46.755530
Vib (Bot) 0.361466D+01 0.558068 1.284998
Vib (Bot) 1 0.113983D+02 1.056840 2.433464
Vib (Bot) 2 0.420881D+01 0.624159 1.437179
Vib (Bot) 3 0.282378D+01 0.450831 1.038078
Vib (Bot) 4 0.195076D+01 0.290204 0.668219
Vib (Bot) 5 0.187364D+01 0.272687 0.627885
Vib (Bot) 6 0.174451D+01 0.241674 0.556475
Vib (Bot) 7 0.170575D+01 0.231915 0.534004
Vib (Bot) 8 0.128835D+01 0.110035 0.253365
Vib (Bot) 9 0.126754D+01 0.102961 0.237076
Vib (Bot) 10 0.104294D+01 0.018259 0.042043
Vib (Bot) 11 0.735243D+00 -0.133569 -0.307554
Vib (Bot) 12 0.686034D+00 -0.163654 -0.376828
Vib (Bot) 13 0.615186D+00 -0.210994 -0.485831
Vib (Bot) 14 0.427781D+00 -0.368779 -0.849145
Vib (Bot) 15 0.416419D+00 -0.380469 -0.876063
Vib (Bot) 16 0.370560D+00 -0.431141 -0.992739
Vib (Bot) 17 0.266943D+00 -0.573582 -1.320722
Vib (Bot) 18 0.263445D+00 -0.579309 -1.333909
Vib (V=0) 0.146857D+06 5.166896 11.897217
Vib (V=0) 1 0.119093D+02 1.075885 2.477316
Vib (V=0) 2 0.473840D+01 0.675632 1.555700
Vib (V=0) 3 0.336771D+01 0.527335 1.214233
Vib (V=0) 4 0.251382D+01 0.400334 0.921803
Vib (V=0) 5 0.243921D+01 0.387249 0.891674
Vib (V=0) 6 0.231475D+01 0.364504 0.839303
Vib (V=0) 7 0.227752D+01 0.357462 0.823087
Vib (V=0) 8 0.188197D+01 0.274614 0.632321
Vib (V=0) 9 0.186259D+01 0.270117 0.621968
Vib (V=0) 10 0.165660D+01 0.219218 0.504767
Vib (V=0) 11 0.138915D+01 0.142748 0.328690
Vib (V=0) 12 0.134891D+01 0.129982 0.299295
Vib (V=0) 13 0.129275D+01 0.111515 0.256772
Vib (V=0) 14 0.115802D+01 0.063718 0.146716
Vib (V=0) 15 0.115070D+01 0.060960 0.140367
Vib (V=0) 16 0.112235D+01 0.050127 0.115421
Vib (V=0) 17 0.106680D+01 0.028082 0.064660
Vib (V=0) 18 0.106516D+01 0.027414 0.063123
Electronic 0.100000D+01 0.000000 0.000000
Translational 0.259220D+09 8.413668 19.373186
Rotational 0.531013D+07 6.725105 15.485127
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 13 -0.000012529 -0.000014079 -0.000000409
2 13 0.000012354 0.000013881 0.000000409
3 17 0.000005679 0.000007012 0.000000067
4 17 -0.000005651 -0.000006740 -0.000000067
5 17 -0.000000158 -0.000000086 0.000049832
6 17 0.000000241 0.000000052 -0.000049832
7 35 0.000002590 -0.000004713 0.000000054
8 35 -0.000002526 0.000004672 -0.000000054
-------------------------------------------------------------------
Cartesian Forces: Max 0.000049832 RMS 0.000015657
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 --- 0.00059 0.00477 0.01081 0.01693 0.01729
Eigenvalues --- 0.01925 0.02250 0.02978 0.03865 0.05394
Eigenvalues --- 0.08352 0.11770 0.13754 0.19218 0.23288
Eigenvalues --- 0.26915 0.38048 0.38862
Angle between quadratic step and forces= 46.88 degrees.
Linear search not attempted -- first point.
TrRot= -0.000001 -0.000001 0.000000 -0.000004 0.000000 -0.000004
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
X1 -2.84163 -0.00001 0.00000 -0.00036 -0.00037 -2.84200
Y1 -1.15128 -0.00001 0.00000 -0.00021 -0.00019 -1.15147
Z1 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001
X2 2.84164 0.00001 0.00000 0.00036 0.00037 2.84201
Y2 1.15129 0.00001 0.00000 0.00021 0.00018 1.15147
Z2 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001
X3 -3.30233 0.00001 0.00000 -0.00037 -0.00041 -3.30274
Y3 -5.08108 0.00001 0.00000 -0.00014 -0.00012 -5.08120
Z3 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002
X4 3.30237 -0.00001 0.00000 0.00034 0.00038 3.30275
Y4 5.08109 -0.00001 0.00000 0.00015 0.00012 5.08121
Z4 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002
X5 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001
Y5 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001
Z5 -3.07573 0.00005 0.00000 0.00058 0.00058 -3.07516
X6 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000
Y6 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000
Z6 3.07573 -0.00005 0.00000 -0.00058 -0.00058 3.07516
X7 -6.22076 0.00000 0.00000 -0.00032 -0.00030 -6.22107
Y7 1.50547 0.00000 0.00000 -0.00020 -0.00015 1.50532
Z7 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000
X8 6.22074 0.00000 0.00000 0.00034 0.00033 6.22107
Y8 -1.50549 0.00000 0.00000 0.00023 0.00018 -1.50531
Z8 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000
Item Value Threshold Converged?
Maximum Force 0.000050 0.000450 YES
RMS Force 0.000016 0.000300 YES
Maximum Displacement 0.000576 0.001800 YES
RMS Displacement 0.000258 0.001200 YES
Predicted change in Energy=-3.233506D-08
Optimization completed.
-- Stationary point found.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
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Luck is a matter of preparation meeting opportunity.
-- Oprah Winfrey
Job cpu time: 0 days 0 hours 4 minutes 24.3 seconds.
File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Tue Feb 26 15:40:31 2013.