Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86422/Gau-21918.inp" -scrdir="/home/scan-user-1/run/86422/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 21919. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. 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 D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 26-Jan-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6343594.cx1b/rwf ------------------------------------------------------------- # freq b3lyp/gen nosymm geom=connectivity gfinput pseudo=read ------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ----------------- Isomer 3 GEN FREQ ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -2.59973 0.53471 -0.06525 Al -1.89191 3.74575 -0.69784 Cl -2.68558 2.52823 1.08605 Br -1.73302 1.69408 -2.08642 Br -1.00669 -0.81856 0.83443 Cl -4.5469 -0.15221 -0.41586 Cl -3.40345 4.99722 -1.42562 Cl 0.02195 4.47105 -0.25992 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 -2.599725 0.534710 -0.065252 2 13 0 -1.891913 3.745751 -0.697839 3 17 0 -2.685575 2.528227 1.086053 4 35 0 -1.733022 1.694075 -2.086417 5 35 0 -1.006692 -0.818562 0.834426 6 17 0 -4.546900 -0.152209 -0.415860 7 17 0 -3.403452 4.997223 -1.425615 8 17 0 0.021950 4.471049 -0.259920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.348425 0.000000 3 Cl 2.303689 2.300986 0.000000 4 Br 2.486043 2.482493 3.415806 0.000000 5 Br 2.275636 4.895345 3.752727 3.920743 0.000000 6 Cl 2.094343 4.724676 3.592354 3.757317 3.813176 7 Cl 4.733982 2.092986 3.594407 3.760024 6.683981 8 Cl 4.733481 2.093013 3.594008 3.758670 5.498698 6 7 8 6 Cl 0.000000 7 Cl 5.370636 0.000000 8 Cl 6.501786 3.656376 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5551129 0.2690674 0.2381078 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 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 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 17 No pseudopotential on this center. 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 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 **** 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 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 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 **** 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.7932027897 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 5 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.79D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31229931. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41110443 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 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= 693 LenP2D= 4115. 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. 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=31161980. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 1.40D-14 3.70D-09 XBig12= 9.28D+01 2.79D+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= 1.01D+01 6.35D-01. 24 vectors produced by pass 2 Test12= 1.40D-14 3.70D-09 XBig12= 1.39D-01 6.41D-02. 24 vectors produced by pass 3 Test12= 1.40D-14 3.70D-09 XBig12= 3.51D-03 1.30D-02. 24 vectors produced by pass 4 Test12= 1.40D-14 3.70D-09 XBig12= 5.65D-06 4.68D-04. 23 vectors produced by pass 5 Test12= 1.40D-14 3.70D-09 XBig12= 1.21D-08 1.63D-05. 5 vectors produced by pass 6 Test12= 1.40D-14 3.70D-09 XBig12= 1.68D-11 6.92D-07. 3 vectors produced by pass 7 Test12= 1.40D-14 3.70D-09 XBig12= 2.22D-14 2.05D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 151 with 27 vectors. Isotropic polarizability for W= 0.000000 106.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.59195-101.53748-101.53709-101.53699 -56.16139 Alpha occ. eigenvalues -- -56.16108 -9.52762 -9.47124 -9.47085 -9.47077 Alpha occ. eigenvalues -- -7.28574 -7.28465 -7.28128 -7.23088 -7.23049 Alpha occ. eigenvalues -- -7.23041 -7.22619 -7.22599 -7.22581 -7.22572 Alpha occ. eigenvalues -- -7.22560 -7.22552 -4.25041 -4.24905 -2.80434 Alpha occ. eigenvalues -- -2.80359 -2.80323 -2.80233 -2.80175 -2.80029 Alpha occ. eigenvalues -- -0.90102 -0.84316 -0.83837 -0.83122 -0.82858 Alpha occ. eigenvalues -- -0.77973 -0.50589 -0.49656 -0.44596 -0.43211 Alpha occ. eigenvalues -- -0.42671 -0.40576 -0.39824 -0.39198 -0.38527 Alpha occ. eigenvalues -- -0.36605 -0.35885 -0.35621 -0.35051 -0.34868 Alpha occ. eigenvalues -- -0.34403 -0.33881 -0.32220 -0.31884 Alpha virt. eigenvalues -- -0.06712 -0.05433 -0.03101 0.01315 0.01843 Alpha virt. eigenvalues -- 0.02906 0.02970 0.04920 0.08645 0.11697 Alpha virt. eigenvalues -- 0.13433 0.14709 0.15640 0.17578 0.18226 Alpha virt. eigenvalues -- 0.20599 0.29668 0.32481 0.33240 0.33570 Alpha virt. eigenvalues -- 0.33707 0.34491 0.36735 0.39389 0.39706 Alpha virt. eigenvalues -- 0.43019 0.43556 0.44023 0.46706 0.47135 Alpha virt. eigenvalues -- 0.49452 0.50942 0.51697 0.53549 0.53893 Alpha virt. eigenvalues -- 0.56053 0.57058 0.58875 0.59655 0.60945 Alpha virt. eigenvalues -- 0.61462 0.62792 0.64016 0.64567 0.65288 Alpha virt. eigenvalues -- 0.66665 0.68788 0.74489 0.81035 0.82829 Alpha virt. eigenvalues -- 0.83894 0.85055 0.85180 0.85418 0.85529 Alpha virt. eigenvalues -- 0.85965 0.87227 0.91798 0.92486 0.93952 Alpha virt. eigenvalues -- 0.96240 0.97547 1.00932 1.05250 1.09473 Alpha virt. eigenvalues -- 1.23095 1.24786 1.27595 19.27185 19.58398 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.308403 -0.041127 0.191298 0.216910 0.443737 0.413448 2 Al -0.041127 11.287486 0.196656 0.220191 -0.002397 -0.004820 3 Cl 0.191298 0.196656 16.897013 -0.048837 -0.018336 -0.018467 4 Br 0.216910 0.220191 -0.048837 6.802640 -0.017941 -0.017853 5 Br 0.443737 -0.002397 -0.018336 -0.017941 6.761887 -0.017224 6 Cl 0.413448 -0.004820 -0.018467 -0.017853 -0.017224 16.829534 7 Cl -0.004089 0.418366 -0.018340 -0.017762 -0.000002 0.000043 8 Cl -0.004019 0.417721 -0.018452 -0.017902 0.000021 -0.000002 7 8 1 Al -0.004089 -0.004019 2 Al 0.418366 0.417721 3 Cl -0.018340 -0.018452 4 Br -0.017762 -0.017902 5 Br -0.000002 0.000021 6 Cl 0.000043 -0.000002 7 Cl 16.823032 -0.017305 8 Cl -0.017305 16.822975 Mulliken charges: 1 1 Al 0.475438 2 Al 0.507924 3 Cl -0.162535 4 Br -0.119446 5 Br -0.149744 6 Cl -0.184660 7 Cl -0.183942 8 Cl -0.183036 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.475438 2 Al 0.507924 3 Cl -0.162535 4 Br -0.119446 5 Br -0.149744 6 Cl -0.184660 7 Cl -0.183942 8 Cl -0.183036 APT charges: 1 1 Al 1.824718 2 Al 1.845713 3 Cl -0.721338 4 Br -0.673130 5 Br -0.524888 6 Cl -0.589974 7 Cl -0.582230 8 Cl -0.578870 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.824718 2 Al 1.845713 3 Cl -0.721338 4 Br -0.673130 5 Br -0.524888 6 Cl -0.589974 7 Cl -0.582230 8 Cl -0.578870 Electronic spatial extent (au): = 7455.1635 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0756 Y= 0.1145 Z= -0.0141 Tot= 0.1379 Quadrupole moment (field-independent basis, Debye-Ang): XX= -113.1985 YY= -115.0718 ZZ= -105.1266 XY= -1.2945 XZ= -2.7139 YZ= 2.8373 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0662 YY= -3.9395 ZZ= 6.0057 XY= -1.2945 XZ= -2.7139 YZ= 2.8373 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 744.8707 YYY= -706.1447 ZZZ= 123.6104 XYY= 247.9044 XXY= -226.3797 XXZ= 56.5283 XZZ= 231.6835 YZZ= -214.8896 YYZ= 55.4446 XYZ= -12.3706 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4502.8142 YYYY= -5761.8002 ZZZZ= -887.3833 XXXY= 1352.3835 XXXZ= -383.7917 YYYX= 1390.5212 YYYZ= 584.7714 ZZZX= -336.7342 ZZZY= 497.4016 XXYY= -1702.9276 XXZZ= -865.2834 YYZZ= -1049.5856 XXYZ= 212.4609 YYXZ= -162.2979 ZZXY= 434.8017 N-N= 7.907932027897D+02 E-N=-7.165641585892D+03 KE= 2.329887045351D+03 Exact polarizability: 108.363 -0.374 120.156 7.542 -9.911 89.629 Approx polarizability: 154.042 -5.666 149.249 11.451 -9.400 128.707 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. 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 --- -3.0010 -1.1466 -0.0012 -0.0010 0.0009 2.6917 Low frequencies --- 16.4882 55.9597 79.9700 Diagonal vibrational polarizability: 71.4044994 97.8871350 50.2254370 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 -- 16.4871 55.9593 79.9700 Red. masses -- 42.6807 41.0362 42.8079 Frc consts -- 0.0068 0.0757 0.1613 IR Inten -- 0.4055 0.0396 0.1256 Atom AN X Y Z X Y Z X Y Z 1 13 -0.06 -0.04 -0.03 0.07 -0.04 -0.11 -0.15 0.09 -0.05 2 13 0.03 -0.05 0.03 0.01 -0.01 0.00 0.02 -0.23 0.09 3 17 -0.36 0.00 -0.11 0.13 -0.10 -0.02 -0.02 -0.06 0.13 4 35 -0.25 0.00 -0.08 -0.05 0.06 -0.12 0.12 -0.14 -0.01 5 35 0.18 0.27 0.02 -0.10 0.06 0.33 0.10 0.38 -0.10 6 17 0.05 -0.38 0.03 0.16 -0.13 -0.48 -0.25 0.44 -0.16 7 17 0.35 0.31 -0.03 -0.15 0.11 0.54 -0.20 -0.45 0.19 8 17 0.14 -0.47 0.24 0.15 -0.11 -0.43 0.07 -0.35 0.07 4 5 6 A A A Frequencies -- 92.1245 106.6672 109.7191 Red. masses -- 45.0869 36.5947 43.3704 Frc consts -- 0.2255 0.2453 0.3076 IR Inten -- 0.5580 0.0198 5.1610 Atom AN X Y Z X Y Z X Y Z 1 13 -0.16 0.01 0.08 0.30 0.04 0.10 -0.06 0.04 0.26 2 13 -0.08 0.06 -0.02 -0.34 0.04 -0.11 -0.02 0.02 0.14 3 17 -0.47 0.13 -0.10 -0.19 0.09 -0.02 0.03 0.09 0.33 4 35 0.33 -0.09 0.27 0.04 0.04 -0.03 -0.24 0.00 0.36 5 35 -0.01 0.02 -0.21 0.14 -0.22 0.08 0.11 -0.03 -0.11 6 17 -0.09 -0.22 0.13 0.17 0.49 -0.02 0.10 0.02 -0.60 7 17 -0.05 0.27 0.27 -0.18 0.26 -0.07 0.14 -0.08 -0.34 8 17 0.08 -0.07 -0.49 -0.17 -0.49 -0.01 0.08 0.00 -0.26 7 8 9 A A A Frequencies -- 120.8959 148.8982 154.3854 Red. masses -- 41.4087 35.4467 36.7650 Frc consts -- 0.3566 0.4630 0.5163 IR Inten -- 7.6655 5.2128 6.2658 Atom AN X Y Z X Y Z X Y Z 1 13 0.07 0.22 -0.03 0.00 0.32 0.35 -0.11 0.01 -0.07 2 13 0.03 0.11 0.09 0.13 0.04 -0.39 -0.33 0.03 -0.07 3 17 -0.02 0.17 0.10 0.11 0.44 -0.06 0.60 -0.13 0.23 4 35 0.06 0.35 0.00 -0.05 -0.24 -0.02 0.15 -0.03 0.07 5 35 -0.18 -0.03 -0.03 -0.08 -0.01 -0.11 -0.11 0.15 -0.05 6 17 0.22 -0.30 0.19 0.27 -0.14 -0.15 -0.05 -0.23 0.00 7 17 -0.27 -0.43 -0.21 -0.20 0.02 0.24 -0.04 0.36 -0.17 8 17 0.27 -0.42 -0.05 0.00 -0.02 0.32 -0.26 -0.29 0.03 10 11 12 A A A Frequencies -- 185.5546 211.2227 257.1368 Red. masses -- 35.9728 33.2488 39.7541 Frc consts -- 0.7297 0.8740 1.5487 IR Inten -- 0.8840 20.7814 9.5421 Atom AN X Y Z X Y Z X Y Z 1 13 0.20 0.31 -0.04 -0.27 0.03 0.59 -0.24 -0.11 0.06 2 13 -0.14 -0.31 0.32 0.09 -0.38 -0.44 -0.08 0.29 0.34 3 17 -0.20 0.03 0.44 -0.05 -0.11 0.16 -0.03 0.41 0.39 4 35 0.03 -0.11 -0.20 0.09 0.26 -0.13 0.10 -0.09 -0.30 5 35 -0.16 0.05 -0.07 0.07 -0.04 0.03 0.17 -0.13 0.07 6 17 0.36 0.02 0.09 -0.16 -0.06 -0.05 -0.37 -0.16 -0.11 7 17 0.31 -0.02 0.04 0.17 -0.04 0.06 -0.14 0.09 -0.09 8 17 -0.23 0.10 -0.16 -0.18 0.00 -0.06 0.17 0.03 0.02 13 14 15 A A A Frequencies -- 288.9800 384.3177 423.7073 Red. masses -- 34.0641 29.9339 30.3885 Frc consts -- 1.6760 2.6049 3.2143 IR Inten -- 48.1058 153.1891 275.0492 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 -0.12 -0.29 -0.11 -0.05 0.60 -0.16 0.85 -0.15 2 13 -0.10 -0.35 0.14 -0.17 0.11 0.56 0.01 0.18 0.08 3 17 0.18 0.60 -0.24 0.14 -0.06 -0.45 0.04 -0.20 -0.14 4 35 -0.01 0.10 0.09 0.03 -0.01 -0.10 -0.01 -0.04 0.02 5 35 0.06 -0.05 0.03 -0.05 0.04 -0.05 0.14 -0.13 0.08 6 17 -0.13 -0.07 -0.03 0.11 0.03 -0.03 -0.18 -0.10 -0.03 7 17 0.26 -0.18 0.16 0.06 -0.05 -0.02 0.10 -0.08 0.04 8 17 -0.34 -0.09 -0.04 -0.04 -0.03 -0.06 -0.13 -0.05 -0.04 16 17 18 A A A Frequencies -- 492.5552 574.0239 613.8342 Red. masses -- 29.9209 29.4096 29.1092 Frc consts -- 4.2770 5.7095 6.4622 IR Inten -- 106.9622 121.5054 197.3679 Atom AN X Y Z X Y Z X Y Z 1 13 0.08 -0.23 0.05 0.82 0.10 0.22 0.09 0.00 0.03 2 13 0.17 0.73 -0.17 -0.09 -0.03 -0.02 0.80 -0.13 0.27 3 17 -0.05 -0.02 0.12 -0.01 -0.01 -0.02 -0.01 0.00 -0.01 4 35 0.00 -0.02 -0.02 -0.01 0.00 0.00 -0.01 0.00 0.00 5 35 -0.03 0.03 -0.02 -0.06 0.05 -0.03 -0.01 0.01 0.00 6 17 0.01 0.02 0.00 -0.47 -0.16 -0.09 -0.04 -0.01 -0.01 7 17 0.28 -0.26 0.14 0.02 -0.01 0.01 -0.27 0.21 -0.13 8 17 -0.36 -0.16 -0.08 0.05 0.02 0.01 -0.33 -0.12 -0.08 ------------------- - 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 35 and mass 78.91834 Atom 5 has atomic number 35 and mass 78.91834 Atom 6 has atomic number 17 and mass 34.96885 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 -- 3251.124576707.394027579.51468 X -0.01767 0.93842 -0.34503 Y 0.95538 0.11761 0.27096 Z -0.29485 0.32485 0.89863 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02664 0.01291 0.01143 Rotational constants (GHZ): 0.55511 0.26907 0.23811 Zero-point vibrational energy 25818.0 (Joules/Mol) 6.17066 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 23.72 80.51 115.06 132.55 153.47 (Kelvin) 157.86 173.94 214.23 222.13 266.97 303.90 369.96 415.78 552.95 609.62 708.68 825.89 883.17 Zero-point correction= 0.009834 (Hartree/Particle) Thermal correction to Energy= 0.022540 Thermal correction to Enthalpy= 0.023485 Thermal correction to Gibbs Free Energy= -0.034488 Sum of electronic and zero-point Energies= -2352.401271 Sum of electronic and thermal Energies= -2352.388564 Sum of electronic and thermal Enthalpies= -2352.387620 Sum of electronic and thermal Free Energies= -2352.445593 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.144 36.866 122.014 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.469 Vibrational 12.367 30.905 45.079 Vibration 1 0.593 1.986 7.018 Vibration 2 0.596 1.975 4.595 Vibration 3 0.600 1.963 3.892 Vibration 4 0.602 1.955 3.614 Vibration 5 0.606 1.944 3.329 Vibration 6 0.606 1.941 3.274 Vibration 7 0.609 1.932 3.086 Vibration 8 0.618 1.904 2.686 Vibration 9 0.620 1.898 2.617 Vibration 10 0.632 1.860 2.272 Vibration 11 0.643 1.824 2.033 Vibration 12 0.667 1.751 1.681 Vibration 13 0.686 1.694 1.480 Vibration 14 0.753 1.504 1.022 Vibration 15 0.786 1.419 0.879 Vibration 16 0.848 1.267 0.677 Vibration 17 0.930 1.087 0.497 Vibration 18 0.973 1.003 0.426 Q Log10(Q) Ln(Q) Total Bot 0.730135D+16 15.863403 36.526835 Total V=0 0.243513D+21 20.386522 46.941703 Vib (Bot) 0.612032D+01 0.786774 1.811615 Vib (Bot) 1 0.125656D+02 1.099183 2.530962 Vib (Bot) 2 0.369191D+01 0.567251 1.306144 Vib (Bot) 3 0.257527D+01 0.410823 0.945956 Vib (Bot) 4 0.223098D+01 0.348496 0.802443 Vib (Bot) 5 0.192144D+01 0.283627 0.653075 Vib (Bot) 6 0.186680D+01 0.271099 0.624228 Vib (Bot) 7 0.169001D+01 0.227889 0.524733 Vib (Bot) 8 0.136223D+01 0.134250 0.309121 Vib (Bot) 9 0.131171D+01 0.117838 0.271332 Vib (Bot) 10 0.108033D+01 0.033557 0.077268 Vib (Bot) 11 0.939855D+00 -0.026939 -0.062030 Vib (Bot) 12 0.756422D+00 -0.121236 -0.279156 Vib (Bot) 13 0.662120D+00 -0.179063 -0.412308 Vib (Bot) 14 0.469034D+00 -0.328796 -0.757081 Vib (Bot) 15 0.413235D+00 -0.383803 -0.883739 Vib (Bot) 16 0.335873D+00 -0.473825 -1.091023 Vib (Bot) 17 0.267050D+00 -0.573407 -1.320319 Vib (Bot) 18 0.239790D+00 -0.620169 -1.427991 Vib (V=0) 0.204124D+06 5.309894 12.226482 Vib (V=0) 1 0.130755D+02 1.116459 2.570742 Vib (V=0) 2 0.422561D+01 0.625890 1.441165 Vib (V=0) 3 0.312336D+01 0.494623 1.138910 Vib (V=0) 4 0.278633D+01 0.445032 1.024724 Vib (V=0) 5 0.248543D+01 0.395401 0.910446 Vib (V=0) 6 0.243260D+01 0.386071 0.888962 Vib (V=0) 7 0.226242D+01 0.354573 0.816435 Vib (V=0) 8 0.195109D+01 0.290277 0.668389 Vib (V=0) 9 0.190377D+01 0.279616 0.643839 Vib (V=0) 10 0.169043D+01 0.227996 0.524981 Vib (V=0) 11 0.156458D+01 0.194397 0.447616 Vib (V=0) 12 0.140674D+01 0.148213 0.341274 Vib (V=0) 13 0.132970D+01 0.123754 0.284954 Vib (V=0) 14 0.118556D+01 0.073924 0.170215 Vib (V=0) 15 0.114866D+01 0.060192 0.138598 Vib (V=0) 16 0.110234D+01 0.042315 0.097433 Vib (V=0) 17 0.106685D+01 0.028102 0.064708 Vib (V=0) 18 0.105453D+01 0.023057 0.053092 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.460215D+07 6.662961 15.342034 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000011890 0.000031295 0.000014196 2 13 0.000010091 0.000000884 -0.000015560 3 17 -0.000008421 -0.000013223 0.000018321 4 35 0.000000599 0.000001998 -0.000019537 5 35 0.000002619 -0.000014140 -0.000003479 6 17 0.000009693 -0.000002059 0.000004738 7 17 0.000001889 -0.000001985 0.000005772 8 17 -0.000004581 -0.000002769 -0.000004450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031295 RMS 0.000011298 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 --- 0.00046 0.00499 0.01059 0.01615 0.01625 Eigenvalues --- 0.01991 0.02345 0.02956 0.03581 0.04995 Eigenvalues --- 0.07035 0.11206 0.12341 0.17640 0.23723 Eigenvalues --- 0.28328 0.38174 0.42075 Angle between quadratic step and forces= 48.15 degrees. Linear search not attempted -- first point. TrRot= 0.000007 0.000000 0.000084 0.000001 -0.000012 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -4.91277 -0.00001 0.00000 -0.00004 -0.00004 -4.91280 Y1 1.01046 0.00003 0.00000 0.00052 0.00051 1.01096 Z1 -0.12331 0.00001 0.00000 0.00042 0.00044 -0.12286 X2 -3.57520 0.00001 0.00000 0.00009 0.00010 -3.57510 Y2 7.07844 0.00000 0.00000 -0.00012 -0.00012 7.07832 Z2 -1.31872 -0.00002 0.00000 -0.00038 -0.00034 -1.31907 X3 -5.07500 -0.00001 0.00000 -0.00040 -0.00042 -5.07542 Y3 4.77766 -0.00001 0.00000 0.00014 0.00013 4.77779 Z3 2.05234 0.00002 0.00000 0.00016 0.00018 2.05253 X4 -3.27494 0.00000 0.00000 -0.00025 -0.00020 -3.27514 Y4 3.20134 0.00000 0.00000 0.00014 0.00013 3.20147 Z4 -3.94276 -0.00002 0.00000 -0.00031 -0.00027 -3.94302 X5 -1.90237 0.00000 0.00000 0.00006 0.00005 -1.90232 Y5 -1.54686 -0.00001 0.00000 -0.00008 -0.00009 -1.54695 Z5 1.57684 0.00000 0.00000 -0.00046 -0.00040 1.57644 X6 -8.59240 0.00001 0.00000 0.00034 0.00036 -8.59204 Y6 -0.28763 0.00000 0.00000 -0.00031 -0.00032 -0.28796 Z6 -0.78586 0.00000 0.00000 0.00012 0.00010 -0.78576 X7 -6.43159 0.00000 0.00000 0.00015 0.00017 -6.43142 Y7 9.44338 0.00000 0.00000 0.00010 0.00009 9.44347 Z7 -2.69402 0.00001 0.00000 -0.00005 -0.00004 -2.69406 X8 0.04148 0.00000 0.00000 -0.00002 -0.00002 0.04146 Y8 8.44906 0.00000 0.00000 -0.00032 -0.00032 8.44874 Z8 -0.49118 0.00000 0.00000 0.00023 0.00032 -0.49086 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000507 0.001800 YES RMS Displacement 0.000259 0.001200 YES Predicted change in Energy=-2.258497D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-7-36-2\Freq\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\26-Jan-2014\ 0\\# freq b3lyp/gen nosymm geom=connectivity gfinput pseudo=read\\Isom er 3 GEN FREQ\\0,1\Al,-2.599725,0.53471,-0.065252\Al,-1.891913,3.74575 1,-0.697839\Cl,-2.685575,2.528227,1.086053\Br,-1.733022,1.694075,-2.08 6417\Br,-1.006692,-0.818562,0.834426\Cl,-4.5469,-0.152209,-0.41586\Cl, -3.403452,4.997223,-1.425615\Cl,0.02195,4.471049,-0.25992\\Version=ES6 4L-G09RevD.01\HF=-2352.4111044\RMSD=4.462e-09\RMSF=1.130e-05\ZeroPoint =0.0098336\Thermal=0.0225404\Dipole=-0.0297326,0.0450416,-0.0055328\Di poleDeriv=1.8561229,0.1096967,0.1103768,0.0878851,2.154896,-0.2679478, 0.1166941,-0.2764657,1.4631346,1.8492716,0.0982518,0.134974,0.0769566, 2.2612531,-0.132617,0.1441093,-0.110203,1.4266135,-0.3662126,-0.118160 5,0.143058,-0.1010121,-1.100759,0.0524477,0.1426901,0.0436398,-0.69704 11,-0.3364161,-0.112773,0.1398005,-0.0983164,-0.9868861,0.0594567,0.12 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SIR BOYLE ROCHE Job cpu time: 0 days 0 hours 3 minutes 51.2 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 26 12:30:03 2014.