Log. File3Al2Br2Cl4freq
Entering Gaussian System, Link 0=g03
Initial command:
/apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/73193/Gau-18180.inp -scrdir=/home/scan-user-1/run/73193/
Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 18181.
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.
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 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.3920873.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 Frequency2 GEN
------------------------
Charge = 0 Multiplicity = 1
Symbolic Z-Matrix:
Al 1.62269 0.46012 0.
Al -1.62269 0.46012 0.
Cl 2.61831 2.30216 -0.00001
Cl -2.61831 2.30217 0.00001
Br -2.76358 -1.50772 0.00001
Br 2.76358 -1.50772 -0.00001
Cl 0. 0.4501 -1.62738
Cl 0. 0.4501 1.62738
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 1.622688 0.460119 -0.000001
2 13 0 -1.622688 0.460120 0.000001
3 17 0 2.618309 2.302164 -0.000009
4 17 0 -2.618308 2.302165 0.000006
5 35 0 -2.763584 -1.507716 0.000008
6 35 0 2.763584 -1.507717 -0.000006
7 17 0 -0.000004 0.450101 -1.627382
8 17 0 0.000004 0.450103 1.627382
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 Al 0.000000
2 Al 3.245376 0.000000
3 Cl 2.093894 4.623763 0.000000
4 Cl 4.623763 2.093893 5.236617 0.000000
5 Br 4.807469 2.274648 6.593933 3.812650 0.000000
6 Br 2.274648 4.807470 3.812650 6.593934 5.527168
7 Cl 2.298173 2.298169 3.596393 3.596394 3.757502
8 Cl 2.298169 2.298173 3.596394 3.596393 3.757502
6 7 8
6 Br 0.000000
7 Cl 3.757502 0.000000
8 Cl 3.757503 3.254764 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 -1.622688 0.460119 0.000001
2 13 0 1.622688 0.460120 -0.000001
3 17 0 -2.618308 2.302165 0.000009
4 17 0 2.618309 2.302164 -0.000006
5 35 0 2.763584 -1.507717 -0.000008
6 35 0 -2.763584 -1.507716 0.000006
7 17 0 0.000004 0.450101 1.627382
8 17 0 -0.000004 0.450103 -1.627382
---------------------------------------------------------------------
Rotational constants (GHZ): 0.5381731 0.2511532 0.1958184
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 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
6 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
7 17
No pseudopotential on this center.
8 17
No pseudopotential on this center.
======================================================================================================
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 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
****
6 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
****
7 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
****
8 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
****
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 825.9176859158 Hartrees.
Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 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= 4230.
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) = -2352.41626677 A.U. after 12 cycles
Convg = 0.5966D-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= 4230.
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= 1.07D+02 4.48D+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= 1.05D+01 8.32D-01.
24 vectors produced by pass 2 Test12= 1.40D-14 3.70D-09 XBig12= 2.11D-01 1.20D-01.
24 vectors produced by pass 3 Test12= 1.40D-14 3.70D-09 XBig12= 8.51D-03 1.84D-02.
24 vectors produced by pass 4 Test12= 1.40D-14 3.70D-09 XBig12= 2.04D-05 1.09D-03.
22 vectors produced by pass 5 Test12= 1.40D-14 3.70D-09 XBig12= 5.41D-08 7.06D-05.
9 vectors produced by pass 6 Test12= 1.40D-14 3.70D-09 XBig12= 5.72D-11 1.47D-06.
3 vectors produced by pass 7 Test12= 1.40D-14 3.70D-09 XBig12= 1.07D-13 5.29D-08.
Inverted reduced A of dimension 154 with in-core refinement.
Isotropic polarizability for W= 0.000000 104.80 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 -- -101.59182-101.59180-101.53726-101.53725 -56.16349
Alpha occ. eigenvalues -- -56.16347 -9.52755 -9.52749 -9.47102 -9.47099
Alpha occ. eigenvalues -- -7.28552 -7.28551 -7.28464 -7.28463 -7.28121
Alpha occ. eigenvalues -- -7.28118 -7.23063 -7.23063 -7.22597 -7.22597
Alpha occ. eigenvalues -- -7.22575 -7.22575 -4.25132 -4.25131 -2.80531
Alpha occ. eigenvalues -- -2.80531 -2.80452 -2.80449 -2.80281 -2.80280
Alpha occ. eigenvalues -- -0.91065 -0.88775 -0.83720 -0.83564 -0.78016
Alpha occ. eigenvalues -- -0.77942 -0.51121 -0.50846 -0.46391 -0.43578
Alpha occ. eigenvalues -- -0.42581 -0.41239 -0.41200 -0.40141 -0.38668
Alpha occ. eigenvalues -- -0.37258 -0.35483 -0.35258 -0.35064 -0.34940
Alpha occ. eigenvalues -- -0.32294 -0.32277 -0.31974 -0.31904
Alpha virt. eigenvalues -- -0.06381 -0.04771 -0.03207 0.01409 0.01948
Alpha virt. eigenvalues -- 0.02804 0.03032 0.05137 0.08363 0.11545
Alpha virt. eigenvalues -- 0.13386 0.14620 0.14934 0.17131 0.18199
Alpha virt. eigenvalues -- 0.19677 0.27897 0.32835 0.32999 0.33493
Alpha virt. eigenvalues -- 0.33675 0.34870 0.37523 0.37702 0.37835
Alpha virt. eigenvalues -- 0.40931 0.43209 0.43771 0.47850 0.47932
Alpha virt. eigenvalues -- 0.50577 0.51283 0.52097 0.53703 0.54153
Alpha virt. eigenvalues -- 0.54403 0.55281 0.55282 0.58692 0.61769
Alpha virt. eigenvalues -- 0.61979 0.63109 0.64140 0.65058 0.65091
Alpha virt. eigenvalues -- 0.66712 0.69180 0.74053 0.79896 0.80704
Alpha virt. eigenvalues -- 0.81570 0.84440 0.84530 0.85543 0.85674
Alpha virt. eigenvalues -- 0.85769 0.86033 0.89704 0.95223 0.95323
Alpha virt. eigenvalues -- 0.97356 0.97543 1.05750 1.06516 1.09200
Alpha virt. eigenvalues -- 1.14462 1.25497 1.25846 19.15926 19.51545
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 Al 11.290016 -0.043770 0.420041 -0.004527 -0.002331 0.449384
2 Al -0.043770 11.290016 -0.004527 0.420041 0.449384 -0.002331
3 Cl 0.420041 -0.004527 16.823619 0.000022 -0.000003 -0.017278
4 Cl -0.004527 0.420041 0.000022 16.823619 -0.017278 -0.000003
5 Br -0.002331 0.449384 -0.000003 -0.017278 6.755235 0.000005
6 Br 0.449384 -0.002331 -0.017278 -0.000003 0.000005 6.755235
7 Cl 0.199051 0.199053 -0.018413 -0.018413 -0.018075 -0.018075
8 Cl 0.199053 0.199051 -0.018413 -0.018413 -0.018075 -0.018075
7 8
1 Al 0.199051 0.199053
2 Al 0.199053 0.199051
3 Cl -0.018413 -0.018413
4 Cl -0.018413 -0.018413
5 Br -0.018075 -0.018075
6 Br -0.018075 -0.018075
7 Cl 16.884077 -0.050030
8 Cl -0.050030 16.884077
Mulliken atomic charges:
1
1 Al 0.493083
2 Al 0.493083
3 Cl -0.185047
4 Cl -0.185047
5 Br -0.148862
6 Br -0.148862
7 Cl -0.159174
8 Cl -0.159174
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 Al 0.493083
2 Al 0.493083
3 Cl -0.185047
4 Cl -0.185047
5 Br -0.148862
6 Br -0.148862
7 Cl -0.159174
8 Cl -0.159174
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
APT atomic charges:
1
1 Al 1.822831
2 Al 1.822831
3 Cl -0.584099
4 Cl -0.584099
5 Br -0.516283
6 Br -0.516283
7 Cl -0.722448
8 Cl -0.722448
Sum of APT charges= 0.00000
APT Atomic charges with hydrogens summed into heavy atoms:
1
1 Al 1.822831
2 Al 1.822831
3 Cl -0.584099
4 Cl -0.584099
5 Br -0.516283
6 Br -0.516283
7 Cl -0.722448
8 Cl -0.722448
Sum of APT charges= 0.00000
Electronic spatial extent (au): <R**2>= 2830.1781
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.1658 Z= 0.0000 Tot= 0.1658
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -116.8676 YY= -114.5133 ZZ= -102.9068
XY= 0.0000 XZ= 0.0001 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -5.4384 YY= -3.0841 ZZ= 8.5225
XY= 0.0000 XZ= 0.0001 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= -115.0413 ZZZ= -0.0001 XYY= 0.0000
XXY= -37.7953 XXZ= 0.0000 XZZ= 0.0000 YZZ= -32.7087
YYZ= 0.0000 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -3098.3719 YYYY= -1427.4331 ZZZZ= -521.4152 XXXY= 0.0001
XXXZ= 0.0034 YYYX= 0.0000 YYYZ= -0.0003 ZZZX= 0.0029
ZZZY= -0.0003 XXYY= -767.7587 XXZZ= -572.9177 YYZZ= -330.4042
XXYZ= -0.0001 YYXZ= 0.0010 ZZXY= 0.0000
N-N= 8.259176859158D+02 E-N=-7.235261437720D+03 KE= 2.329922822575D+03
Exact polarizability: 117.718 0.000 118.543 0.000 0.000 78.145
Approx polarizability: 143.341 0.000 171.541 0.000 0.000 111.022
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230.
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 --- -3.8194 -2.2357 0.0020 0.0030 0.0042 1.3863
Low frequencies --- 17.2011 50.9456 78.5393
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 -- 17.2011 50.9456 78.5393
Red. masses -- 51.6985 43.2940 42.3578
Frc consts -- 0.0090 0.0662 0.1539
IR Inten -- 0.4372 0.0000 0.0224
Atom AN X Y Z X Y Z X Y Z
1 13 0.00 -0.09 0.00 0.00 0.00 0.12 0.13 0.03 0.00
2 13 0.00 -0.09 0.00 0.00 0.00 -0.12 -0.13 0.03 0.00
3 17 0.37 0.11 0.00 0.00 0.00 0.61 0.55 0.25 0.00
4 17 -0.37 0.11 0.00 0.00 0.00 -0.61 -0.55 0.25 0.00
5 35 0.41 0.15 0.00 0.00 0.00 0.31 -0.29 -0.06 0.00
6 35 -0.41 0.15 0.00 0.00 0.00 -0.31 0.29 -0.06 0.00
7 17 0.00 -0.39 0.00 0.12 0.00 0.00 0.00 -0.15 0.08
8 17 0.00 -0.39 0.00 -0.12 0.00 0.00 0.00 -0.15 -0.08
4 5 6
A A A
Frequencies -- 98.9718 103.1895 120.5164
Red. masses -- 41.9895 37.9333 38.6294
Frc consts -- 0.2423 0.2380 0.3306
IR Inten -- 0.1726 2.7607 12.9168
Atom AN X Y Z X Y Z X Y Z
1 13 0.15 -0.36 0.00 0.00 0.00 -0.25 0.28 -0.01 0.00
2 13 0.15 0.36 0.00 0.00 0.00 -0.25 0.28 0.01 0.00
3 17 0.38 -0.25 0.00 0.00 0.00 0.03 -0.37 -0.38 0.00
4 17 0.38 0.25 0.00 0.00 0.00 0.03 -0.37 0.38 0.00
5 35 -0.30 0.15 0.00 0.00 0.00 0.21 -0.06 -0.23 0.00
6 35 -0.30 -0.15 0.00 0.00 0.00 0.21 -0.06 0.23 0.00
7 17 0.17 0.00 0.00 0.00 -0.54 -0.32 0.29 0.00 0.00
8 17 0.17 0.00 0.00 0.00 0.54 -0.32 0.29 0.00 0.00
7 8 9
A A A
Frequencies -- 122.7406 156.7703 158.4649
Red. masses -- 34.1950 31.3210 41.2720
Frc consts -- 0.3035 0.4535 0.6106
IR Inten -- 5.9797 0.0000 5.1371
Atom AN X Y Z X Y Z X Y Z
1 13 0.00 0.00 -0.25 0.00 0.00 0.53 0.06 0.15 0.00
2 13 0.00 0.00 -0.25 0.00 0.00 -0.53 -0.06 0.15 0.00
3 17 0.00 0.00 0.43 0.00 0.00 -0.26 -0.30 -0.05 0.00
4 17 0.00 0.00 0.43 0.00 0.00 0.26 0.30 -0.05 0.00
5 35 0.00 0.00 0.05 0.00 0.00 0.09 -0.17 0.22 0.00
6 35 0.00 0.00 0.05 0.00 0.00 -0.09 0.17 0.22 0.00
7 17 0.00 0.36 -0.35 0.38 0.00 0.00 0.00 -0.55 0.02
8 17 0.00 -0.36 -0.35 -0.38 0.00 0.00 0.00 -0.55 -0.02
10 11 12
A A A
Frequencies -- 193.9270 263.8533 278.8578
Red. masses -- 35.0484 31.0098 38.3003
Frc consts -- 0.7766 1.2720 1.7548
IR Inten -- 1.5891 0.0000 25.4512
Atom AN X Y Z X Y Z X Y Z
1 13 -0.39 0.18 0.00 0.00 0.00 0.50 0.10 -0.18 0.00
2 13 0.39 0.18 0.00 0.00 0.00 -0.50 0.10 0.18 0.00
3 17 -0.14 0.42 0.00 0.00 0.00 0.04 0.20 -0.32 0.00
4 17 0.14 0.42 0.00 0.00 0.00 -0.04 0.20 0.32 0.00
5 35 0.02 -0.18 0.00 0.00 0.00 -0.01 0.11 -0.19 0.00
6 35 -0.02 -0.18 0.00 0.00 0.00 0.01 0.11 0.19 0.00
7 17 0.00 -0.14 -0.27 -0.50 0.00 0.00 -0.52 0.00 0.00
8 17 0.00 -0.14 0.27 0.50 0.00 0.00 -0.52 0.00 0.00
13 14 15
A A A
Frequencies -- 308.6332 413.2071 419.9312
Red. masses -- 36.3716 29.3582 30.2082
Frc consts -- 2.0413 2.9533 3.1386
IR Inten -- 2.2084 149.1045 411.0086
Atom AN X Y Z X Y Z X Y Z
1 13 0.05 0.13 0.00 0.00 0.00 0.59 0.60 0.22 0.00
2 13 -0.05 0.13 0.00 0.00 0.00 0.59 0.60 -0.22 0.00
3 17 -0.15 0.20 0.00 0.00 0.00 -0.04 -0.09 0.12 0.00
4 17 0.15 0.20 0.00 0.00 0.00 -0.04 -0.09 -0.12 0.00
5 35 0.07 -0.12 0.00 0.00 0.00 -0.02 -0.08 0.12 0.00
6 35 -0.07 -0.12 0.00 0.00 0.00 -0.02 -0.08 -0.12 0.00
7 17 0.00 -0.04 0.63 0.00 0.00 -0.38 -0.21 0.00 0.00
8 17 0.00 -0.04 -0.63 0.00 0.00 -0.38 -0.21 0.00 0.00
16 17 18
A A A
Frequencies -- 461.1617 570.2329 582.2663
Red. masses -- 29.5950 29.4404 29.3166
Frc consts -- 3.7083 5.6402 5.8561
IR Inten -- 34.5081 32.1450 277.8339
Atom AN X Y Z X Y Z X Y Z
1 13 0.61 0.25 0.00 -0.15 0.59 0.00 -0.19 0.58 0.00
2 13 -0.61 0.25 0.00 -0.15 -0.59 0.00 0.19 0.58 0.00
3 17 -0.07 0.08 0.00 0.17 -0.31 0.00 0.16 -0.31 0.00
4 17 0.07 0.08 0.00 0.17 0.31 0.00 -0.16 -0.31 0.00
5 35 0.07 -0.11 0.00 -0.03 0.06 0.00 0.02 -0.05 0.00
6 35 -0.07 -0.11 0.00 -0.03 -0.06 0.00 -0.02 -0.05 0.00
7 17 0.00 -0.02 -0.19 0.01 0.00 0.00 0.00 -0.02 0.03
8 17 0.00 -0.02 0.19 0.01 0.00 0.00 0.00 -0.02 -0.03
-------------------
- 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 35 and mass 78.91834
Atom 6 has atomic number 35 and mass 78.91834
Atom 7 has atomic number 17 and mass 34.96885
Atom 8 has atomic number 17 and mass 34.96885
Molecular mass: 351.67517 amu.
Principal axes and moments of inertia in atomic units:
1 2 3
Eigenvalues -- 3353.458477185.818469216.40400
X 1.00000 0.00000 0.00000
Y 0.00000 1.00000 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) 0.02583 0.01205 0.00940
Rotational constants (GHZ): 0.53817 0.25115 0.19582
Zero-point vibrational energy 26314.3 (Joules/Mol)
6.28927 (Kcal/Mol)
Warning -- explicit consideration of 18 degrees of freedom as
vibrations may cause significant error
Vibrational temperatures: 24.75 73.30 113.00 142.40 148.47
(Kelvin) 173.40 176.60 225.56 228.00 279.02
379.63 401.21 444.05 594.51 604.19
663.51 820.44 837.75
Zero-point correction= 0.010023 (Hartree/Particle)
Thermal correction to Energy= 0.022567
Thermal correction to Enthalpy= 0.023511
Thermal correction to Gibbs Free Energy= -0.034139
Sum of electronic and zero-point Energies= -2352.406244
Sum of electronic and thermal Energies= -2352.393700
Sum of electronic and thermal Enthalpies= -2352.392756
Sum of electronic and thermal Free Energies= -2352.450406
E (Thermal) CV S
KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin
Total 14.161 36.763 121.334
Electronic 0.000 0.000 0.000
Translational 0.889 2.981 43.467
Rotational 0.889 2.981 33.762
Vibrational 12.383 30.801 44.106
Vibration 1 0.593 1.986 6.934
Vibration 2 0.595 1.977 4.780
Vibration 3 0.600 1.964 3.927
Vibration 4 0.604 1.950 3.474
Vibration 5 0.605 1.947 3.393
Vibration 6 0.609 1.932 3.092
Vibration 7 0.610 1.930 3.057
Vibration 8 0.620 1.895 2.588
Vibration 9 0.621 1.893 2.568
Vibration 10 0.635 1.848 2.190
Vibration 11 0.670 1.739 1.636
Vibration 12 0.679 1.713 1.541
Vibration 13 0.698 1.657 1.370
Vibration 14 0.777 1.442 0.915
Vibration 15 0.783 1.427 0.892
Vibration 16 0.819 1.336 0.763
Vibration 17 0.926 1.096 0.504
Vibration 18 0.939 1.070 0.481
Q Log10(Q) Ln(Q)
Total Bot 0.504351D+16 15.702732 36.156878
Total V=0 0.205492D+21 20.312796 46.771941
Vib (Bot) 0.364714D+01 0.561953 1.293945
Vib (Bot) 1 0.120437D+02 1.080760 2.488543
Vib (Bot) 2 0.405735D+01 0.608242 1.400529
Vib (Bot) 3 0.262276D+01 0.418758 0.964227
Vib (Bot) 4 0.207401D+01 0.316811 0.729483
Vib (Bot) 5 0.198760D+01 0.298329 0.686927
Vib (Bot) 6 0.169548D+01 0.229292 0.527965
Vib (Bot) 7 0.166389D+01 0.221124 0.509156
Vib (Bot) 8 0.129083D+01 0.110870 0.255288
Vib (Bot) 9 0.127637D+01 0.105978 0.244024
Vib (Bot) 10 0.103055D+01 0.013070 0.030095
Vib (Bot) 11 0.734732D+00 -0.133871 -0.308250
Vib (Bot) 12 0.689877D+00 -0.161229 -0.371243
Vib (Bot) 13 0.613164D+00 -0.212424 -0.489123
Vib (Bot) 14 0.427139D+00 -0.369431 -0.850647
Vib (Bot) 15 0.418161D+00 -0.378657 -0.871890
Vib (Bot) 16 0.368471D+00 -0.433597 -0.998394
Vib (Bot) 17 0.269837D+00 -0.568898 -1.309937
Vib (Bot) 18 0.261111D+00 -0.583175 -1.342810
Vib (V=0) 0.148599D+06 5.172016 11.909008
Vib (V=0) 1 0.125541D+02 1.098785 2.530046
Vib (V=0) 2 0.458804D+01 0.661627 1.523453
Vib (V=0) 3 0.316999D+01 0.501058 1.153730
Vib (V=0) 4 0.263343D+01 0.420521 0.968286
Vib (V=0) 5 0.254952D+01 0.406459 0.935907
Vib (V=0) 6 0.226767D+01 0.355579 0.818752
Vib (V=0) 7 0.223739D+01 0.349741 0.805309
Vib (V=0) 8 0.188429D+01 0.275147 0.633550
Vib (V=0) 9 0.187081D+01 0.272031 0.626374
Vib (V=0) 10 0.164544D+01 0.216283 0.498009
Vib (V=0) 11 0.138872D+01 0.142616 0.328386
Vib (V=0) 12 0.135202D+01 0.130982 0.301596
Vib (V=0) 13 0.129118D+01 0.110988 0.255558
Vib (V=0) 14 0.115761D+01 0.063561 0.146355
Vib (V=0) 15 0.115181D+01 0.061381 0.141336
Vib (V=0) 16 0.112110D+01 0.049646 0.114314
Vib (V=0) 17 0.106817D+01 0.028639 0.065943
Vib (V=0) 18 0.106407D+01 0.026972 0.062105
Electronic 0.100000D+01 0.000000 0.000000
Translational 0.259220D+09 8.413668 19.373186
Rotational 0.533472D+07 6.727112 15.489747
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 13 0.000007370 0.000003844 -0.000000267
2 13 -0.000007295 0.000003703 0.000000237
3 17 -0.000000131 -0.000013472 0.000000047
4 17 0.000000057 -0.000013348 -0.000000033
5 35 -0.000003371 0.000007006 -0.000000023
6 35 0.000003353 0.000007005 0.000000034
7 17 0.000000145 0.000002629 0.000047707
8 17 -0.000000128 0.000002633 -0.000047701
-------------------------------------------------------------------
Cartesian Forces: Max 0.000047707 RMS 0.000014694
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 0.00471 0.01112 0.01632 0.01664
Eigenvalues --- 0.01971 0.02234 0.03007 0.03881 0.05399
Eigenvalues --- 0.08366 0.11795 0.13750 0.19262 0.23340
Eigenvalues --- 0.26910 0.37778 0.39085
Angle between quadratic step and forces= 65.22 degrees.
Linear search not attempted -- first point.
TrRot= 0.000000 0.000010 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 3.06644 0.00001 0.00000 0.00040 0.00040 3.06684
Y1 0.86950 0.00000 0.00000 0.00003 0.00004 0.86954
Z1 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001
X2 -3.06644 -0.00001 0.00000 -0.00040 -0.00040 -3.06684
Y2 0.86950 0.00000 0.00000 0.00003 0.00004 0.86954
Z2 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001
X3 4.94789 0.00000 0.00000 0.00147 0.00147 4.94935
Y3 4.35046 -0.00001 0.00000 -0.00062 -0.00061 4.34985
Z3 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001
X4 -4.94789 0.00000 0.00000 -0.00147 -0.00147 -4.94935
Y4 4.35046 -0.00001 0.00000 -0.00062 -0.00061 4.34985
Z4 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001
X5 -5.22242 0.00000 0.00000 -0.00008 -0.00008 -5.22250
Y5 -2.84917 0.00001 0.00000 -0.00012 -0.00011 -2.84928
Z5 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001
X6 5.22242 0.00000 0.00000 0.00008 0.00008 5.22250
Y6 -2.84917 0.00001 0.00000 -0.00012 -0.00011 -2.84929
Z6 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001
X7 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001
Y7 0.85057 0.00000 0.00000 0.00068 0.00069 0.85126
Z7 -3.07531 0.00005 0.00000 0.00058 0.00058 -3.07473
X8 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001
Y8 0.85057 0.00000 0.00000 0.00068 0.00069 0.85126
Z8 3.07531 -0.00005 0.00000 -0.00058 -0.00058 3.07473
Item Value Threshold Converged?
Maximum Force 0.000048 0.000450 YES
RMS Force 0.000015 0.000300 YES
Maximum Displacement 0.001466 0.001800 YES
RMS Displacement 0.000541 0.001200 YES
Predicted change in Energy=-4.001551D-08
Optimization completed.
-- Stationary point found.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
1\1\GINC-CX1-14-33-1\Freq\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\26-Feb-2013 \0\\# freq b3lyp/gen geom=connectivity gfinput pseudo=read\\Al2Br2Cl4 Frequency2 GEN\\0,1\Al,1.622688,0.460119,-0.000001\Al,-1.622688,0.4601 2,0.000001\Cl,2.618309,2.302164,-0.000009\Cl,-2.618308,2.302165,0.0000 06\Br,-2.763584,-1.507716,0.000008\Br,2.763584,-1.507717,-0.000006\Cl, -0.000004,0.450101,-1.627382\Cl,0.000004,0.450103,1.627382\\Version=EM 64L-G09RevC.01\State=1-A\HF=-2352.4162668\RMSD=5.966e-09\RMSF=1.469e-0 5\ZeroPoint=0.0100226\Thermal=0.0225668\Dipole=-0.000001,0.0652257,0.0 000006\DipoleDeriv=2.2744603,-0.0188363,-0.0000028,-0.0289697,1.890228 4,-0.0000006,-0.0000027,-0.0000008,1.3038034,2.2744602,0.018836,-0.000 0027,0.0289693,1.8902286,-0.0000003,-0.0000026,0.,1.3038034,-0.581915, -0.2333477,0.0000011,-0.3105818,-0.858745,0.0000016,0.0000015,0.000002 2,-0.3116373,-0.5819147,0.2333476,0.0000007,0.3105818,-0.8587452,-0.00 00008,0.000001,-0.0000013,-0.3116371,-0.540405,-0.2136964,0.0000009,-0 .3063633,-0.7187443,0.0000012,0.0000012,0.0000015,-0.2897006,-0.540404 9,0.2136965,0.0000006,0.3063632,-0.7187444,-0.0000007,0.0000009,-0.000 0011,-0.2897006,-1.1521404,0.,0.0000011,0.0000002,-0.3127391,0.0086848 ,0.0000003,0.0189844,-0.7024656,-1.1521405,0.0000002,0.0000011,0.00000 03,-0.3127391,-0.0086853,0.0000003,-0.0189849,-0.7024656\Polar=117.717 6384,-0.0000045,118.5432509,-0.00014,-0.0000254,78.1450585\PG=C01 [X(A l2Br2Cl4)]\NImag=0\\0.15602258,0.01176752,0.23882145,-0.00000117,-0.00 000026,0.07913766,-0.02303986,0.00009963,0.00000010,0.15602257,-0.0000 9961,0.00564294,0.00000002,-0.01176768,0.23882176,0.00000010,0.0000000 2,0.03628318,-0.00000111,0.00000004,0.07913762,-0.04276355,-0.06185106 ,0.00000029,0.00314229,0.00003435,-0.00000002,0.04840562,-0.06062957,- 0.12662029,0.00000052,0.00259558,-0.00157189,-0.00000001,0.06866410,0. 13532922,0.00000028,0.00000050,-0.00903700,-0.00000002,0.,-0.00459218, -0.00000030,-0.00000053,0.00792881,0.00314229,-0.00003435,-0.00000002, -0.04276355,0.06185119,0.00000019,-0.00067307,-0.00050923,0.,0.0484056 2,-0.00259558,-0.00157189,0.,0.06062969,-0.12662060,-0.00000032,0.0005 0924,0.00107323,0.,-0.06866423,0.13532954,-0.00000002,0.,-0.00459219,0 .00000018,-0.00000031,-0.00903697,0.,0.,0.00054646,-0.00000019,0.00000 033,0.00792877,0.00275282,-0.00003360,-0.00000002,-0.03666281,-0.04995 824,0.00000019,-0.00059021,-0.00050003,0.,0.00204656,0.00150514,0.,0.0 4184521,0.00243387,-0.00123357,0.,-0.04846039,-0.09631208,0.00000031,- 0.00052241,-0.00008639,0.,-0.00204415,-0.00704795,0.00000001,0.0562726 7,0.10467445,-0.00000002,0.,-0.00401103,0.00000018,0.00000030,-0.00801 404,0.,0.,0.00060609,0.,0.,0.00251018,-0.00000021,-0.00000033,0.006649 29,-0.03666281,0.04995824,0.00000014,0.00275282,0.00003360,-0.00000002 ,0.00204656,-0.00150515,0.,-0.00059021,0.00050003,0.,-0.00052537,-0.00 042796,0.,0.04184520,0.04846039,-0.09631208,-0.00000022,-0.00243387,-0 .00123357,0.,0.00204415,-0.00704796,0.,0.00052241,-0.00008639,0.,0.000 42796,0.00081513,0.,-0.05627266,0.10467445,0.00000013,-0.00000021,-0.0 0801404,-0.00000001,0.,-0.00401102,0.,0.00000002,0.00251018,0.,0.,0.00 060609,0.,0.,0.00041980,-0.00000015,0.00000022,0.00664929,-0.02972542, 0.00004681,-0.01433053,-0.02972604,-0.00004679,0.01433120,-0.00478385, -0.00405787,-0.00537697,-0.00478378,0.00405784,0.00537700,-0.00443307, -0.00362580,0.00485459,-0.00443311,0.00362581,-0.00485456,0.07014163,0 .00033147,-0.00936329,0.00018313,-0.00033146,-0.00936328,0.00018313,-0 .00443919,-0.00053797,-0.00294689,0.00443918,-0.00053796,-0.00294693,- 0.00385695,-0.00040479,0.00254028,0.00385695,-0.00040479,0.00254025,0. ,0.01674146,-0.02450630,-0.00020048,-0.04488289,0.02450699,-0.00020049 ,-0.04488370,-0.00238174,-0.00079726,0.00101885,0.00238176,-0.00079727 ,0.00101882,0.00199685,0.00058114,0.00091984,-0.00199683,0.00058114,0. 00091987,-0.00000066,0.00064014,0.10653886,-0.02972604,0.00004682,0.01 433121,-0.02972542,-0.00004681,-0.01433053,-0.00478378,-0.00405783,0.0 0537700,-0.00478384,0.00405786,-0.00537698,-0.00443312,-0.00362582,-0. 00485456,-0.00443306,0.00362580,0.00485458,0.00774365,0.,-0.00000008,0 .07014162,0.00033150,-0.00936328,-0.00018318,-0.00033149,-0.00936328,- 0.00018317,-0.00443917,-0.00053795,0.00294693,0.00443918,-0.00053796,0 .00294690,-0.00385695,-0.00040479,-0.00254025,0.00385695,-0.00040479,- 0.00254028,0.,0.00387061,0.00019308,-0.00000002,0.01674145,0.02450700, 0.00020043,-0.04488370,-0.02450630,0.00020045,-0.04488289,0.00238176,0 .00079727,0.00101881,-0.00238174,0.00079726,0.00101885,-0.00199682,-0. 00058113,0.00091987,0.00199684,-0.00058114,0.00091984,-0.00000008,-0.0 0019311,-0.02064965,-0.00000066,-0.00064003,0.10653887\\-0.00000737,-0 .00000384,0.00000027,0.00000730,-0.00000370,-0.00000024,0.00000013,0.0 0001347,-0.00000005,-0.00000006,0.00001335,0.00000003,0.00000337,-0.00 000701,0.00000002,-0.00000335,-0.00000700,-0.00000003,-0.00000015,-0.0 0000263,-0.00004771,0.00000013,-0.00000263,0.00004770\\\@
WE HAVE LEARNED THAT NOTHING IS SIMPLE AND RATIONAL EXCEPT WHAT WE OURSELVES HAVE INVENTED; THAT GOD THINKS IN TERMS NEITHER OF EUCLID OR RIEMANN; THAT SCIENCE HAS "EXPLAINED" NOTHING; THAT THE MORE WE KNOW THE MORE FANTASTIC THE WORLD BECOMES AND THE PROFOUNDER THE SURROUNDING DARKNESS. -- ALDOUS HUXLEY Job cpu time: 0 days 0 hours 3 minutes 22.4 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 26 15:28:11 2013.