Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86423/Gau-22009.inp" -scrdir="/home/scan-user-1/run/86423/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 22010. 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.6343596.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 4 GEN FREQ ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -4.41011 0.10048 0.19624 Al -2.55144 -2.55792 0.32617 Cl -4.23679 -1.6909 1.6262 Cl -2.72476 -0.76654 -1.10378 Br -3.23924 -4.46661 -0.70235 Br -3.72231 2.00917 1.22476 Cl -6.2266 0.00901 -0.84059 Cl -0.73496 -2.46645 1.36301 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 -4.410110 0.100480 0.196243 2 13 0 -2.551444 -2.557918 0.326173 3 17 0 -4.236792 -1.690896 1.626197 4 17 0 -2.724762 -0.766542 -1.103782 5 35 0 -3.239241 -4.466612 -0.702345 6 35 0 -3.722313 2.009174 1.224761 7 17 0 -6.226595 0.009011 -0.840590 8 17 0 -0.734959 -2.466449 1.363005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.246321 0.000000 3 Cl 2.298660 2.298301 0.000000 4 Cl 2.298302 2.298660 3.254758 0.000000 5 Br 4.799659 2.274649 3.757900 3.757174 0.000000 6 Br 2.274649 4.799659 3.757174 3.757901 6.773692 7 Cl 2.093563 4.632191 3.596392 3.596330 5.382806 8 Cl 4.632191 2.093563 3.596330 3.596392 3.812840 6 7 8 6 Br 0.000000 7 Cl 3.812841 0.000000 8 Cl 5.382806 6.414187 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group CI[X(Al2Br2Cl4)] Deg. of freedom 9 Full point group CI NOp 2 Rotational constants (GHZ): 0.6236226 0.2264178 0.1891377 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 **** 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.9123370593 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 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= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.62D-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) = -2352.41630427 A.U. after 12 cycles NFock= 12 Conv=0.94D-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= 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. 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=31161987. 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= 9.72D+01 3.11D+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= 8.24D+00 7.78D-01. 24 vectors produced by pass 2 Test12= 1.40D-14 3.70D-09 XBig12= 1.39D-01 9.81D-02. 24 vectors produced by pass 3 Test12= 1.40D-14 3.70D-09 XBig12= 3.69D-03 1.35D-02. 24 vectors produced by pass 4 Test12= 1.40D-14 3.70D-09 XBig12= 4.83D-06 5.11D-04. 23 vectors produced by pass 5 Test12= 1.40D-14 3.70D-09 XBig12= 1.00D-08 2.47D-05. 6 vectors produced by pass 6 Test12= 1.40D-14 3.70D-09 XBig12= 1.05D-11 7.40D-07. 3 vectors produced by pass 7 Test12= 1.40D-14 3.70D-09 XBig12= 1.09D-14 2.81D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 152 with 27 vectors. Isotropic polarizability for W= 0.000000 104.85 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 -- -101.59176-101.59174-101.53726-101.53725 -56.16347 Alpha occ. eigenvalues -- -56.16345 -9.52748 -9.52742 -9.47103 -9.47101 Alpha occ. eigenvalues -- -7.28545 -7.28544 -7.28457 -7.28456 -7.28114 Alpha occ. eigenvalues -- -7.28111 -7.23065 -7.23064 -7.22598 -7.22598 Alpha occ. eigenvalues -- -7.22577 -7.22576 -4.25130 -4.25129 -2.80529 Alpha occ. eigenvalues -- -2.80529 -2.80450 -2.80447 -2.80279 -2.80278 Alpha occ. eigenvalues -- -0.91055 -0.88766 -0.83733 -0.83559 -0.78031 Alpha occ. eigenvalues -- -0.77930 -0.51117 -0.50836 -0.46384 -0.43344 Alpha occ. eigenvalues -- -0.42999 -0.41225 -0.40893 -0.40133 -0.38861 Alpha occ. eigenvalues -- -0.37178 -0.35668 -0.35275 -0.34935 -0.34828 Alpha occ. eigenvalues -- -0.32584 -0.32052 -0.32038 -0.31846 Alpha virt. eigenvalues -- -0.06388 -0.04771 -0.03208 0.01402 0.01978 Alpha virt. eigenvalues -- 0.02801 0.03047 0.05055 0.08436 0.11548 Alpha virt. eigenvalues -- 0.13241 0.14620 0.15190 0.16968 0.18327 Alpha virt. eigenvalues -- 0.19611 0.27908 0.32940 0.33021 0.33245 Alpha virt. eigenvalues -- 0.33682 0.35200 0.37257 0.37431 0.37836 Alpha virt. eigenvalues -- 0.41240 0.43369 0.44140 0.47418 0.47871 Alpha virt. eigenvalues -- 0.49370 0.52524 0.53259 0.53314 0.53585 Alpha virt. eigenvalues -- 0.54350 0.55220 0.55372 0.58848 0.61787 Alpha virt. eigenvalues -- 0.61937 0.63478 0.63954 0.64568 0.64671 Alpha virt. eigenvalues -- 0.67052 0.68872 0.74333 0.79841 0.80545 Alpha virt. eigenvalues -- 0.81857 0.84461 0.84679 0.84804 0.85494 Alpha virt. eigenvalues -- 0.85648 0.86735 0.89810 0.95096 0.95467 Alpha virt. eigenvalues -- 0.96898 0.97994 1.05149 1.06551 1.09193 Alpha virt. eigenvalues -- 1.14449 1.25532 1.25854 19.29824 19.41002 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.291034 -0.044191 0.198993 0.199172 -0.001685 0.448333 2 Al -0.044191 11.291034 0.199172 0.198992 0.448333 -0.001685 3 Cl 0.198993 0.199172 16.884348 -0.050015 -0.017997 -0.018028 4 Cl 0.199172 0.198992 -0.050015 16.884349 -0.018028 -0.017997 5 Br -0.001685 0.448333 -0.017997 -0.018028 6.756502 -0.000003 6 Br 0.448333 -0.001685 -0.018028 -0.017997 -0.000003 6.756502 7 Cl 0.419955 -0.004637 -0.018505 -0.018511 0.000002 -0.017300 8 Cl -0.004637 0.419955 -0.018511 -0.018505 -0.017300 0.000002 7 8 1 Al 0.419955 -0.004637 2 Al -0.004637 0.419955 3 Cl -0.018505 -0.018511 4 Cl -0.018511 -0.018505 5 Br 0.000002 -0.017300 6 Br -0.017300 0.000002 7 Cl 16.822741 -0.000003 8 Cl -0.000003 16.822740 Mulliken charges: 1 1 Al 0.493025 2 Al 0.493025 3 Cl -0.159458 4 Cl -0.159458 5 Br -0.149824 6 Br -0.149824 7 Cl -0.183743 8 Cl -0.183742 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.493025 2 Al 0.493025 3 Cl -0.159458 4 Cl -0.159458 5 Br -0.149824 6 Br -0.149824 7 Cl -0.183743 8 Cl -0.183742 APT charges: 1 1 Al 1.822917 2 Al 1.822917 3 Cl -0.722782 4 Cl -0.722782 5 Br -0.519425 6 Br -0.519425 7 Cl -0.580709 8 Cl -0.580709 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.822917 2 Al 1.822917 3 Cl -0.722782 4 Cl -0.722782 5 Br -0.519425 6 Br -0.519425 7 Cl -0.580709 8 Cl -0.580709 Electronic spatial extent (au): = 7918.4629 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= -112.3869 YY= -115.6607 ZZ= -106.3784 XY= 2.4141 XZ= -4.4270 YZ= -2.9868 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9116 YY= -4.1853 ZZ= 5.0969 XY= 2.4141 XZ= -4.4270 YZ= -2.9868 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1173.5816 YYY= 426.3435 ZZZ= -83.3606 XYY= 396.6566 XXY= 121.2861 XXZ= 1.4625 XZZ= 367.9669 YZZ= 129.1489 YYZ= -22.8716 XYZ= 16.4665 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9716.2213 YYYY= -3731.7757 ZZZZ= -816.0007 XXXY= -934.4686 XXXZ= -8.8534 YYYX= -1047.4657 YYYZ= -52.0578 ZZZX= 148.7000 ZZZY= -32.5516 XXYY= -2232.2956 XXZZ= -1659.5896 YYZZ= -723.4973 XXYZ= -71.8099 YYXZ= 27.3995 ZZXY= -310.9458 N-N= 8.239123370593D+02 E-N=-7.231254152780D+03 KE= 2.329923968381D+03 Exact polarizability: 102.312 -2.238 122.415 12.617 13.765 89.831 Approx polarizability: 138.845 8.981 158.675 18.435 21.141 128.449 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 --- -5.8725 -1.5356 -0.0021 -0.0019 -0.0012 3.0429 Low frequencies --- 18.4420 49.0267 72.9347 Diagonal vibrational polarizability: 69.8185222 91.6293980 49.6340307 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 -- 18.4420 49.0267 72.9346 Red. masses -- 43.7713 46.9487 52.1777 Frc consts -- 0.0088 0.0665 0.1635 IR Inten -- 0.4675 0.0710 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 0.12 -0.04 0.05 0.08 0.05 -0.14 -0.07 -0.20 -0.11 2 13 0.12 -0.04 0.05 0.08 0.05 -0.14 0.07 0.20 0.11 3 17 0.31 0.10 0.21 0.08 0.05 -0.14 -0.03 -0.02 0.06 4 17 0.31 0.10 0.21 0.08 0.05 -0.14 0.03 0.02 -0.06 5 35 -0.26 0.16 -0.09 -0.17 -0.11 0.32 -0.23 0.39 0.00 6 35 -0.26 0.16 -0.09 -0.17 -0.11 0.32 0.23 -0.39 0.00 7 17 0.19 -0.44 -0.04 0.26 0.16 -0.46 -0.02 -0.45 -0.16 8 17 0.19 -0.44 -0.04 0.26 0.16 -0.46 0.02 0.45 0.16 4 5 6 A A A Frequencies -- 105.0275 109.4242 117.1443 Red. masses -- 39.5517 36.5426 34.7061 Frc consts -- 0.2571 0.2578 0.2806 IR Inten -- 0.0000 0.0000 8.6494 Atom AN X Y Z X Y Z X Y Z 1 13 0.23 0.10 0.16 0.05 0.03 -0.09 -0.15 -0.10 0.28 2 13 -0.23 -0.10 -0.16 -0.05 -0.03 0.09 -0.15 -0.10 0.28 3 17 -0.01 0.00 0.04 0.38 0.40 0.34 -0.21 -0.14 0.38 4 17 0.01 0.00 -0.04 -0.38 -0.40 -0.34 -0.21 -0.14 0.38 5 35 -0.06 -0.23 -0.11 0.07 0.04 -0.12 0.05 0.04 -0.11 6 35 0.06 0.23 0.11 -0.07 -0.04 0.12 0.05 0.04 -0.11 7 17 0.34 -0.48 0.02 0.10 0.07 -0.19 0.20 0.13 -0.34 8 17 -0.34 0.48 -0.02 -0.10 -0.07 0.19 0.20 0.13 -0.34 7 8 9 A A A Frequencies -- 119.7780 156.7206 159.5775 Red. masses -- 37.6761 31.2795 39.3948 Frc consts -- 0.3185 0.4526 0.5911 IR Inten -- 12.7655 0.0000 6.3246 Atom AN X Y Z X Y Z X Y Z 1 13 -0.23 0.20 -0.05 -0.24 -0.15 0.44 0.14 0.06 0.10 2 13 -0.23 0.20 -0.05 0.24 0.15 -0.44 0.14 0.06 0.10 3 17 -0.15 0.29 0.03 0.26 -0.27 0.05 -0.34 -0.34 -0.30 4 17 -0.15 0.29 0.03 -0.26 0.27 -0.05 -0.34 -0.34 -0.30 5 35 0.19 0.00 0.10 -0.04 -0.03 0.07 0.01 0.22 0.08 6 35 0.19 0.00 0.10 0.04 0.03 -0.07 0.01 0.22 0.08 7 17 -0.11 -0.43 -0.23 0.13 0.08 -0.23 0.21 -0.21 0.04 8 17 -0.11 -0.43 -0.23 -0.13 -0.08 0.23 0.21 -0.21 0.04 10 11 12 A A A Frequencies -- 191.6753 262.9162 279.6424 Red. masses -- 36.5445 31.0286 37.8633 Frc consts -- 0.7911 1.2637 1.7445 IR Inten -- 0.0000 0.0000 29.4923 Atom AN X Y Z X Y Z X Y Z 1 13 0.33 -0.25 0.10 -0.23 -0.14 0.42 0.19 0.00 0.10 2 13 -0.33 0.25 -0.10 0.23 0.14 -0.42 0.19 0.00 0.10 3 17 -0.13 -0.07 0.22 -0.29 0.41 -0.02 -0.33 0.39 -0.05 4 17 0.13 0.07 -0.22 0.29 -0.41 0.02 -0.33 0.39 -0.05 5 35 0.12 0.15 0.12 0.01 0.00 -0.01 -0.06 -0.17 -0.09 6 35 -0.12 -0.15 -0.12 -0.01 0.00 0.01 -0.06 -0.17 -0.09 7 17 0.35 0.13 0.24 -0.02 -0.01 0.03 0.34 -0.01 0.18 8 17 -0.35 -0.13 -0.24 0.02 0.01 -0.03 0.34 -0.01 0.18 13 14 15 A A A Frequencies -- 307.8432 412.3324 420.7449 Red. masses -- 36.4697 29.3570 30.1989 Frc consts -- 2.0363 2.9407 3.1498 IR Inten -- 0.0000 149.2899 437.9483 Atom AN X Y Z X Y Z X Y Z 1 13 -0.06 -0.11 -0.07 -0.27 -0.18 0.50 -0.20 0.60 0.10 2 13 0.06 0.11 0.07 -0.27 -0.18 0.50 -0.20 0.60 0.10 3 17 -0.29 -0.18 0.53 0.18 0.11 -0.32 0.11 -0.18 -0.01 4 17 0.29 0.18 -0.53 0.18 0.11 -0.32 0.11 -0.18 -0.01 5 35 -0.04 -0.12 -0.06 0.01 0.01 -0.01 -0.04 -0.12 -0.06 6 35 0.04 0.12 0.06 0.01 0.01 -0.01 -0.04 -0.12 -0.06 7 17 -0.21 0.02 -0.11 0.02 0.01 -0.04 0.14 -0.01 0.07 8 17 0.21 -0.02 0.11 0.02 0.01 -0.04 0.14 -0.01 0.07 16 17 18 A A A Frequencies -- 458.9909 574.4787 579.3419 Red. masses -- 29.6352 29.3892 29.3563 Frc consts -- 3.6785 5.7146 5.8053 IR Inten -- 0.0000 0.0000 316.1244 Atom AN X Y Z X Y Z X Y Z 1 13 -0.16 0.63 0.12 0.50 0.11 0.32 0.48 0.18 0.33 2 13 0.16 -0.63 -0.12 -0.50 -0.11 -0.32 0.48 0.18 0.33 3 17 -0.09 -0.05 0.16 0.01 0.01 -0.02 -0.02 0.00 -0.01 4 17 0.09 0.05 -0.16 -0.01 -0.01 0.02 -0.02 0.00 -0.01 5 35 0.04 0.12 0.06 0.02 0.04 0.03 -0.02 -0.05 -0.03 6 35 -0.04 -0.12 -0.06 -0.02 -0.04 -0.03 -0.02 -0.05 -0.03 7 17 0.08 -0.02 0.04 -0.31 -0.02 -0.18 -0.30 -0.02 -0.17 8 17 -0.08 0.02 -0.04 0.31 0.02 0.18 -0.30 -0.02 -0.17 ------------------- - 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 -- 2893.963547970.845899541.94133 X -0.25567 0.84774 -0.46473 Y 0.94981 0.13063 -0.28424 Z 0.18026 0.51408 0.83859 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02993 0.01087 0.00908 Rotational constants (GHZ): 0.62362 0.22642 0.18914 Zero-point vibrational energy 26294.2 (Joules/Mol) 6.28446 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 26.53 70.54 104.94 151.11 157.44 (Kelvin) 168.54 172.33 225.49 229.60 275.78 378.28 402.34 442.92 593.25 605.36 660.38 826.55 833.54 Zero-point correction= 0.010015 (Hartree/Particle) Thermal correction to Energy= 0.022564 Thermal correction to Enthalpy= 0.023508 Thermal correction to Gibbs Free Energy= -0.034125 Sum of electronic and zero-point Energies= -2352.406289 Sum of electronic and thermal Energies= -2352.393740 Sum of electronic and thermal Enthalpies= -2352.392796 Sum of electronic and thermal Free Energies= -2352.450429 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.159 36.768 121.299 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.753 Vibrational 12.382 30.807 44.080 Vibration 1 0.593 1.986 6.795 Vibration 2 0.595 1.978 4.856 Vibration 3 0.599 1.967 4.073 Vibration 4 0.605 1.945 3.359 Vibration 5 0.606 1.942 3.279 Vibration 6 0.608 1.935 3.147 Vibration 7 0.609 1.933 3.104 Vibration 8 0.620 1.895 2.589 Vibration 9 0.621 1.892 2.555 Vibration 10 0.634 1.851 2.212 Vibration 11 0.670 1.741 1.642 Vibration 12 0.680 1.711 1.536 Vibration 13 0.698 1.659 1.374 Vibration 14 0.776 1.443 0.918 Vibration 15 0.783 1.425 0.889 Vibration 16 0.817 1.341 0.769 Vibration 17 0.931 1.086 0.496 Vibration 18 0.936 1.076 0.487 Q Log10(Q) Ln(Q) Total Bot 0.497044D+16 15.696395 36.142284 Total V=0 0.200876D+21 20.302928 46.749219 Vib (Bot) 0.361047D+01 0.557563 1.283837 Vib (Bot) 1 0.112329D+02 1.050491 2.418845 Vib (Bot) 2 0.421693D+01 0.624997 1.439108 Vib (Bot) 3 0.282663D+01 0.451269 1.039085 Vib (Bot) 4 0.195209D+01 0.290500 0.668902 Vib (Bot) 5 0.187195D+01 0.272294 0.626981 Vib (Bot) 6 0.174563D+01 0.241953 0.557118 Vib (Bot) 7 0.170622D+01 0.232036 0.534282 Vib (Bot) 8 0.129126D+01 0.111015 0.255621 Vib (Bot) 9 0.126704D+01 0.102792 0.236687 Vib (Bot) 10 0.104352D+01 0.018503 0.042604 Vib (Bot) 11 0.737695D+00 -0.132123 -0.304225 Vib (Bot) 12 0.687657D+00 -0.162628 -0.374465 Vib (Bot) 13 0.615018D+00 -0.211113 -0.486104 Vib (Bot) 14 0.428327D+00 -0.368225 -0.847869 Vib (Bot) 15 0.417092D+00 -0.379768 -0.874448 Vib (Bot) 16 0.370879D+00 -0.430768 -0.991880 Vib (Bot) 17 0.266718D+00 -0.573947 -1.321563 Vib (Bot) 18 0.263200D+00 -0.579715 -1.334843 Vib (V=0) 0.145914D+06 5.164096 11.890772 Vib (V=0) 1 0.117440D+02 1.069816 2.463343 Vib (V=0) 2 0.474647D+01 0.676371 1.557402 Vib (V=0) 3 0.337051D+01 0.527696 1.215064 Vib (V=0) 4 0.251511D+01 0.400557 0.922316 Vib (V=0) 5 0.243758D+01 0.386958 0.891004 Vib (V=0) 6 0.231583D+01 0.364707 0.839768 Vib (V=0) 7 0.227798D+01 0.357549 0.823287 Vib (V=0) 8 0.188469D+01 0.275239 0.633762 Vib (V=0) 9 0.186213D+01 0.270010 0.621722 Vib (V=0) 10 0.165713D+01 0.219356 0.505086 Vib (V=0) 11 0.139118D+01 0.143382 0.330149 Vib (V=0) 12 0.135022D+01 0.130404 0.300267 Vib (V=0) 13 0.129262D+01 0.111471 0.256671 Vib (V=0) 14 0.115838D+01 0.063851 0.147022 Vib (V=0) 15 0.115113D+01 0.061123 0.140741 Vib (V=0) 16 0.112254D+01 0.050200 0.115590 Vib (V=0) 17 0.106669D+01 0.028039 0.064561 Vib (V=0) 18 0.106504D+01 0.027367 0.063016 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.531084D+07 6.725164 15.485261 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000081813 -0.000041156 0.000027736 2 13 -0.000081880 0.000041180 -0.000027959 3 17 0.000003346 0.000003980 0.000002553 4 17 -0.000003399 -0.000004007 -0.000002426 5 35 0.000007619 -0.000004549 0.000015480 6 35 -0.000007624 0.000004539 -0.000015477 7 17 -0.000047337 0.000006636 -0.000019838 8 17 0.000047462 -0.000006623 0.000019932 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081880 RMS 0.000031894 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 --- 0.00061 0.00475 0.01079 0.01693 0.01728 Eigenvalues --- 0.01922 0.02250 0.02966 0.03867 0.05390 Eigenvalues --- 0.08303 0.11709 0.13754 0.19181 0.23262 Eigenvalues --- 0.26895 0.38090 0.38906 Angle between quadratic step and forces= 52.27 degrees. Linear search not attempted -- first point. TrRot= 0.000022 -0.000071 -0.000040 -0.000005 0.000006 -0.000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -8.33390 0.00008 0.00000 0.00041 0.00044 -8.33346 Y1 0.18988 -0.00004 0.00000 -0.00037 -0.00036 0.18952 Z1 0.37085 0.00003 0.00000 0.00012 0.00013 0.37097 X2 -4.82153 -0.00008 0.00000 -0.00041 -0.00044 -4.82197 Y2 -4.83376 0.00004 0.00000 0.00037 0.00036 -4.83341 Z2 0.61638 -0.00003 0.00000 -0.00012 -0.00013 0.61625 X3 -8.00638 0.00000 0.00000 -0.00014 -0.00013 -8.00651 Y3 -3.19533 0.00000 0.00000 -0.00013 -0.00011 -3.19544 Z3 3.07307 0.00000 0.00000 0.00011 0.00012 3.07318 X4 -5.14905 0.00000 0.00000 0.00014 0.00013 -5.14892 Y4 -1.44855 0.00000 0.00000 0.00013 0.00011 -1.44844 Z4 -2.08585 0.00000 0.00000 -0.00011 -0.00011 -2.08596 X5 -6.12128 0.00001 0.00000 0.00045 0.00037 -6.12091 Y5 -8.44067 0.00000 0.00000 -0.00013 -0.00014 -8.44081 Z5 -1.32724 0.00002 0.00000 0.00031 0.00030 -1.32694 X6 -7.03415 -0.00001 0.00000 -0.00045 -0.00037 -7.03452 Y6 3.79679 0.00000 0.00000 0.00013 0.00014 3.79692 Z6 2.31446 -0.00002 0.00000 -0.00031 -0.00030 2.31416 X7 -11.76656 -0.00005 0.00000 0.00000 0.00001 -11.76655 Y7 0.01703 0.00001 0.00000 0.00028 0.00034 0.01737 Z7 -1.58848 -0.00002 0.00000 0.00013 0.00016 -1.58832 X8 -1.38887 0.00005 0.00000 0.00000 -0.00001 -1.38888 Y8 -4.66091 -0.00001 0.00000 -0.00028 -0.00034 -4.66125 Z8 2.57571 0.00002 0.00000 -0.00013 -0.00016 2.57554 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.000437 0.001800 YES RMS Displacement 0.000253 0.001200 YES Predicted change in Energy=-6.037434D-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 4 GEN FREQ\\0,1\Al,-4.41011,0.10048,0.196243\Al,-2.551444,-2.557918 ,0.326173\Cl,-4.236792,-1.690896,1.626197\Cl,-2.724762,-0.766542,-1.10 3782\Br,-3.239241,-4.466612,-0.702345\Br,-3.722313,2.009174,1.224761\C l,-6.226595,0.009011,-0.84059\Cl,-0.734959,-2.466449,1.363005\\Version =ES64L-G09RevD.01\HF=-2352.4163043\RMSD=9.441e-09\RMSF=3.189e-05\ZeroP oint=0.0100149\Thermal=0.022564\Dipole=0.0000003,-0.0000002,0.000002\D ipoleDeriv=1.8537318,-0.2640027,0.2150026,-0.2250195,2.138153,0.158016 ,0.2282769,0.1361033,1.4768658,1.8537321,-0.2640027,0.2150027,-0.22501 95,2.138153,0.1580158,0.228277,0.136103,1.4768655,-0.6315615,0.3427383 ,0.1555482,0.3114864,-0.9502357,0.0887283,0.144938,0.1064921,-0.586549 4,-0.6315615,0.3427381,0.1555482,0.3114863,-0.9502356,0.0887284,0.1449 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File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 26 12:30:05 2014.