Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86320/Gau-22197.inp" -scrdir="/home/scan-user-1/run/86320/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 22198. 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 25-Jan-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6341157.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; -------------------- Al2Cl4Br2_1_GEN_freq -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 1.73371 -0.0001 0.00002 Al -1.73367 0.00031 -0.00001 Cl 2.75242 -1.82897 -0.00313 Cl 2.75285 1.82853 0.00318 Cl -2.75238 1.82918 0.00314 Cl -2.75281 -1.82833 -0.00317 Br 0.00003 0.00317 -1.78633 Br 0.00001 -0.00297 1.78634 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 1.733705 -0.000098 0.000020 2 13 0 -1.733665 0.000305 -0.000008 3 17 0 2.752424 -1.828969 -0.003129 4 17 0 2.752853 1.828533 0.003178 5 17 0 -2.752383 1.829176 0.003142 6 17 0 -2.752814 -1.828326 -0.003168 7 35 0 0.000033 0.003172 -1.786327 8 35 0 0.000007 -0.002966 1.786338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.467370 0.000000 3 Cl 2.093458 4.844713 0.000000 4 Cl 2.093457 4.844716 3.657507 0.000000 5 Cl 4.844712 2.093458 6.609460 5.505236 0.000000 6 Cl 4.844717 2.093458 5.505238 6.609465 3.657507 7 Br 2.489310 2.489308 3.756620 3.756633 3.756632 8 Br 2.489307 2.489309 3.756631 3.756622 3.756619 6 7 8 6 Cl 0.000000 7 Br 3.756622 0.000000 8 Br 3.756633 3.572670 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): 0.5202334 0.2990746 0.2928589 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 8 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 8 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 750.0064321654 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.03D-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=31230191. 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) = -2352.40630796 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= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 6 Len= 172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. 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=31161973. 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= 9.52D+01 3.63D+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= 1.06D+01 8.09D-01. 24 vectors produced by pass 2 Test12= 1.40D-14 3.70D-09 XBig12= 9.49D-02 9.83D-02. 24 vectors produced by pass 3 Test12= 1.40D-14 3.70D-09 XBig12= 1.09D-03 8.30D-03. 24 vectors produced by pass 4 Test12= 1.40D-14 3.70D-09 XBig12= 2.33D-06 4.15D-04. 23 vectors produced by pass 5 Test12= 1.40D-14 3.70D-09 XBig12= 2.83D-09 1.42D-05. 6 vectors produced by pass 6 Test12= 1.40D-14 3.70D-09 XBig12= 3.43D-12 4.27D-07. 2 vectors produced by pass 7 Test12= 1.40D-14 3.70D-09 XBig12= 4.69D-15 1.60D-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 107.06 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 -- -101.53735-101.53735-101.53734-101.53734 -56.15906 Alpha occ. eigenvalues -- -56.15906 -9.47114 -9.47112 -9.47109 -9.47109 Alpha occ. eigenvalues -- -7.23078 -7.23077 -7.23075 -7.23075 -7.22607 Alpha occ. eigenvalues -- -7.22606 -7.22604 -7.22604 -7.22588 -7.22586 Alpha occ. eigenvalues -- -7.22586 -7.22585 -4.24815 -4.24814 -2.80225 Alpha occ. eigenvalues -- -2.80225 -2.80142 -2.80142 -2.79925 -2.79924 Alpha occ. eigenvalues -- -0.85444 -0.84201 -0.83147 -0.83134 -0.83026 Alpha occ. eigenvalues -- -0.82359 -0.49396 -0.48450 -0.43059 -0.42576 Alpha occ. eigenvalues -- -0.41812 -0.40559 -0.40317 -0.38049 -0.37061 Alpha occ. eigenvalues -- -0.36917 -0.35835 -0.35661 -0.35471 -0.34942 Alpha occ. eigenvalues -- -0.34691 -0.34239 -0.33789 -0.33500 Alpha virt. eigenvalues -- -0.06867 -0.06246 -0.03020 0.01473 0.01670 Alpha virt. eigenvalues -- 0.02757 0.02922 0.04712 0.08944 0.11973 Alpha virt. eigenvalues -- 0.13534 0.14950 0.16251 0.17931 0.18188 Alpha virt. eigenvalues -- 0.21433 0.32020 0.32839 0.32973 0.33801 Alpha virt. eigenvalues -- 0.34031 0.34116 0.34780 0.41243 0.43201 Alpha virt. eigenvalues -- 0.43427 0.43575 0.45084 0.45511 0.46127 Alpha virt. eigenvalues -- 0.48468 0.50125 0.50686 0.53933 0.55139 Alpha virt. eigenvalues -- 0.55990 0.57299 0.59705 0.60594 0.61071 Alpha virt. eigenvalues -- 0.61897 0.62568 0.62891 0.64005 0.67435 Alpha virt. eigenvalues -- 0.68128 0.68424 0.79571 0.84946 0.85002 Alpha virt. eigenvalues -- 0.85079 0.85219 0.85303 0.85404 0.85560 Alpha virt. eigenvalues -- 0.86535 0.89334 0.90275 0.91714 0.92674 Alpha virt. eigenvalues -- 0.94962 0.95380 0.98987 1.01985 1.20466 Alpha virt. eigenvalues -- 1.21259 1.27168 1.27696 19.05600 19.81326 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.303417 -0.036899 0.412326 0.412326 -0.004219 -0.004219 2 Al -0.036899 11.303417 -0.004219 -0.004219 0.412326 0.412326 3 Cl 0.412326 -0.004219 16.828088 -0.017308 -0.000001 0.000047 4 Cl 0.412326 -0.004219 -0.017308 16.828087 0.000047 -0.000001 5 Cl -0.004219 0.412326 -0.000001 0.000047 16.828088 -0.017308 6 Cl -0.004219 0.412326 0.000047 -0.000001 -0.017308 16.828087 7 Br 0.213346 0.213347 -0.017813 -0.017812 -0.017812 -0.017813 8 Br 0.213347 0.213346 -0.017812 -0.017813 -0.017813 -0.017812 7 8 1 Al 0.213346 0.213347 2 Al 0.213347 0.213346 3 Cl -0.017813 -0.017812 4 Cl -0.017812 -0.017813 5 Cl -0.017812 -0.017813 6 Cl -0.017813 -0.017812 7 Br 6.815897 -0.047376 8 Br -0.047376 6.815896 Mulliken charges: 1 1 Al 0.490576 2 Al 0.490576 3 Cl -0.183307 4 Cl -0.183306 5 Cl -0.183307 6 Cl -0.183307 7 Br -0.123963 8 Br -0.123962 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.490576 2 Al 0.490576 3 Cl -0.183307 4 Cl -0.183306 5 Cl -0.183307 6 Cl -0.183307 7 Br -0.123963 8 Br -0.123962 APT charges: 1 1 Al 1.848144 2 Al 1.848144 3 Cl -0.588058 4 Cl -0.588059 5 Cl -0.588058 6 Cl -0.588059 7 Br -0.672027 8 Br -0.672027 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.848144 2 Al 1.848144 3 Cl -0.588058 4 Cl -0.588059 5 Cl -0.588058 6 Cl -0.588059 7 Br -0.672027 8 Br -0.672027 Electronic spatial extent (au): = 3339.0026 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= -115.7073 YY= -114.1679 ZZ= -104.1870 XY= 0.0002 XZ= -0.0001 YZ= -0.0172 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3532 YY= -2.8138 ZZ= 7.1671 XY= 0.0002 XZ= -0.0001 YZ= -0.0172 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0069 YYY= -0.0354 ZZZ= -0.0018 XYY= -0.0023 XXY= -0.0119 XXZ= -0.0007 XZZ= -0.0021 YZZ= -0.0108 YYZ= -0.0007 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2992.0156 YYYY= -1154.9267 ZZZZ= -708.4197 XXXY= 0.1002 XXXZ= -0.0087 YYYX= 0.1136 YYYZ= -0.3515 ZZZX= -0.0072 ZZZY= -0.4224 XXYY= -710.2999 XXZZ= -580.4043 YYZZ= -317.4318 XXYZ= -0.2246 YYXZ= -0.0028 ZZXY= 0.0306 N-N= 7.500064321654D+02 E-N=-7.084687821707D+03 KE= 2.329846249634D+03 Exact polarizability: 125.381 -0.002 105.376 0.000 0.026 90.424 Approx polarizability: 155.116 -0.001 148.810 0.000 0.027 133.284 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.1406 -5.0830 -3.1891 -0.0024 -0.0014 0.0008 Low frequencies --- 14.8596 63.2584 86.0498 Diagonal vibrational polarizability: 102.8313174 75.3232517 47.7439828 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 14.8596 63.2584 86.0493 Red. masses -- 41.0133 34.9689 47.7824 Frc consts -- 0.0053 0.0824 0.2085 IR Inten -- 0.3439 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 13 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 17 0.37 0.27 0.00 0.00 0.00 0.50 0.00 0.00 -0.42 4 17 -0.37 0.27 0.00 0.00 0.00 -0.50 0.00 0.00 0.42 5 17 0.37 0.27 0.00 0.00 0.00 0.50 0.00 0.00 0.42 6 17 -0.37 0.27 0.00 0.00 0.00 -0.50 0.00 0.00 -0.42 7 35 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 -0.38 0.00 8 35 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.38 0.00 4 5 6 A A A Frequencies -- 86.8720 107.5647 111.0706 Red. masses -- 36.1687 44.4393 32.7369 Frc consts -- 0.1608 0.3029 0.2380 IR Inten -- 0.0000 4.5739 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 0.20 0.00 0.00 0.00 0.00 -0.14 0.00 -0.37 0.00 2 13 -0.20 0.00 0.00 0.00 0.00 -0.14 0.00 0.37 0.00 3 17 0.45 0.13 0.00 0.00 0.00 0.43 0.39 -0.17 0.00 4 17 0.45 -0.13 0.00 0.00 0.00 0.43 -0.39 -0.17 0.00 5 17 -0.45 -0.13 0.00 0.00 0.00 0.43 -0.39 0.17 0.00 6 17 -0.45 0.13 0.00 0.00 0.00 0.43 0.39 0.17 0.00 7 35 0.00 0.00 0.15 0.00 0.00 -0.33 0.00 0.00 0.00 8 35 0.00 0.00 -0.15 0.00 0.00 -0.33 0.00 0.00 0.00 7 8 9 A A A Frequencies -- 125.6682 134.8737 138.3503 Red. masses -- 40.8811 47.1399 39.3286 Frc consts -- 0.3804 0.5052 0.4435 IR Inten -- 8.1405 0.0000 7.0434 Atom AN X Y Z X Y Z X Y Z 1 13 -0.14 0.00 0.00 0.00 0.00 0.30 0.00 -0.34 0.00 2 13 -0.14 0.00 0.00 0.00 0.00 -0.30 0.00 -0.34 0.00 3 17 0.35 0.28 0.00 0.00 0.00 -0.36 0.36 -0.17 0.00 4 17 0.35 -0.28 0.00 0.00 0.00 -0.36 -0.36 -0.17 0.00 5 17 0.35 0.28 0.00 0.00 0.00 0.36 0.36 -0.17 0.00 6 17 0.35 -0.28 0.00 0.00 0.00 0.36 -0.36 -0.17 0.00 7 35 -0.27 0.00 0.00 0.39 0.00 0.00 0.00 0.27 0.00 8 35 -0.27 0.00 0.00 -0.39 0.00 0.00 0.00 0.27 0.00 10 11 12 A A A Frequencies -- 162.6790 196.9053 241.0099 Red. masses -- 53.6463 30.8903 36.9973 Frc consts -- 0.8365 0.7056 1.2662 IR Inten -- 0.0000 0.0000 99.7743 Atom AN X Y Z X Y Z X Y Z 1 13 0.29 0.00 0.00 0.00 0.00 0.68 0.47 0.00 0.00 2 13 -0.29 0.00 0.00 0.00 0.00 -0.68 0.47 0.00 0.00 3 17 -0.15 -0.27 0.00 0.00 0.00 -0.02 0.10 -0.31 0.00 4 17 -0.15 0.27 0.00 0.00 0.00 -0.02 0.10 0.31 0.00 5 17 0.15 0.27 0.00 0.00 0.00 0.02 0.10 -0.31 0.00 6 17 0.15 -0.27 0.00 0.00 0.00 0.02 0.10 0.31 0.00 7 35 0.00 0.00 0.48 -0.19 0.00 0.00 -0.25 0.00 0.00 8 35 0.00 0.00 -0.48 0.19 0.00 0.00 -0.25 0.00 0.00 13 14 15 A A A Frequencies -- 246.7483 341.3041 467.2427 Red. masses -- 36.5264 30.2300 30.5913 Frc consts -- 1.3103 2.0748 3.9349 IR Inten -- 0.0000 160.6151 346.6768 Atom AN X Y Z X Y Z X Y Z 1 13 -0.45 0.00 0.00 0.00 0.00 0.68 0.53 0.00 0.00 2 13 0.45 0.00 0.00 0.00 0.00 0.68 0.53 0.00 0.00 3 17 -0.11 0.34 0.00 0.00 0.00 -0.07 -0.17 0.28 0.00 4 17 -0.11 -0.34 0.00 0.00 0.00 -0.07 -0.17 -0.28 0.00 5 17 0.11 -0.34 0.00 0.00 0.00 -0.07 -0.17 0.28 0.00 6 17 0.11 0.34 0.00 0.00 0.00 -0.07 -0.17 -0.28 0.00 7 35 0.00 0.00 0.23 0.00 0.00 -0.17 -0.03 0.00 0.00 8 35 0.00 0.00 -0.23 0.00 0.00 -0.17 -0.03 0.00 0.00 16 17 18 A A A Frequencies -- 493.9197 608.0911 616.2999 Red. masses -- 30.0652 29.1544 29.0951 Frc consts -- 4.3214 6.3517 6.5111 IR Inten -- 0.0000 0.0000 331.7934 Atom AN X Y Z X Y Z X Y Z 1 13 0.56 0.00 0.00 0.00 0.60 0.00 0.00 0.61 0.00 2 13 -0.56 0.00 0.00 0.00 -0.60 0.00 0.00 0.61 0.00 3 17 -0.16 0.26 0.00 0.12 -0.23 0.00 0.12 -0.23 0.00 4 17 -0.16 -0.26 0.00 -0.12 -0.23 0.00 -0.12 -0.23 0.00 5 17 0.16 -0.26 0.00 -0.12 0.23 0.00 0.12 -0.23 0.00 6 17 0.16 0.26 0.00 0.12 0.23 0.00 -0.12 -0.23 0.00 7 35 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 -0.01 0.00 8 35 0.00 0.00 0.03 0.00 0.00 0.00 0.00 -0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 13 and mass 26.98154 Atom 2 has atomic number 13 and mass 26.98154 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 17 and mass 34.96885 Atom 6 has atomic number 17 and mass 34.96885 Atom 7 has atomic number 35 and mass 78.91834 Atom 8 has atomic number 35 and mass 78.91834 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3469.099226034.417756162.49324 X 1.00000 -0.00001 0.00012 Y -0.00012 -0.00163 1.00000 Z 0.00001 1.00000 0.00163 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02497 0.01435 0.01405 Rotational constants (GHZ): 0.52023 0.29907 0.29286 Zero-point vibrational energy 25377.4 (Joules/Mol) 6.06534 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 21.38 91.01 123.81 124.99 154.76 (Kelvin) 159.81 180.81 194.05 199.05 234.06 283.30 346.76 355.02 491.06 672.26 710.64 874.91 886.72 Zero-point correction= 0.009666 (Hartree/Particle) Thermal correction to Energy= 0.022526 Thermal correction to Enthalpy= 0.023470 Thermal correction to Gibbs Free Energy= -0.034844 Sum of electronic and zero-point Energies= -2352.396642 Sum of electronic and thermal Energies= -2352.383782 Sum of electronic and thermal Enthalpies= -2352.382838 Sum of electronic and thermal Free Energies= -2352.441152 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.135 36.951 122.732 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.222 Vibrational 12.358 30.989 46.043 Vibration 1 0.593 1.986 7.224 Vibration 2 0.597 1.972 4.353 Vibration 3 0.601 1.959 3.748 Vibration 4 0.601 1.958 3.729 Vibration 5 0.606 1.943 3.312 Vibration 6 0.607 1.940 3.250 Vibration 7 0.611 1.927 3.011 Vibration 8 0.613 1.919 2.875 Vibration 9 0.614 1.915 2.827 Vibration 10 0.623 1.888 2.518 Vibration 11 0.636 1.844 2.162 Vibration 12 0.658 1.778 1.795 Vibration 13 0.661 1.768 1.754 Vibration 14 0.721 1.593 1.206 Vibration 15 0.825 1.323 0.745 Vibration 16 0.850 1.264 0.674 Vibration 17 0.967 1.015 0.436 Vibration 18 0.976 0.997 0.422 Q Log10(Q) Ln(Q) Total Bot 0.106402D+17 16.026948 36.903412 Total V=0 0.297076D+21 20.472868 47.140520 Vib (Bot) 0.100955D+02 1.004130 2.312094 Vib (Bot) 1 0.139425D+02 1.144342 2.634945 Vib (Bot) 2 0.326316D+01 0.513638 1.182696 Vib (Bot) 3 0.239100D+01 0.378579 0.871710 Vib (Bot) 4 0.236803D+01 0.374386 0.862057 Vib (Bot) 5 0.190505D+01 0.279907 0.644511 Vib (Bot) 6 0.184356D+01 0.265657 0.611697 Vib (Bot) 7 0.162398D+01 0.210582 0.484883 Vib (Bot) 8 0.150965D+01 0.178876 0.411877 Vib (Bot) 9 0.147037D+01 0.167426 0.385512 Vib (Bot) 10 0.124170D+01 0.094015 0.216478 Vib (Bot) 11 0.101384D+01 0.005967 0.013740 Vib (Bot) 12 0.813205D+00 -0.089800 -0.206772 Vib (Bot) 13 0.792187D+00 -0.101172 -0.232958 Vib (Bot) 14 0.543597D+00 -0.264723 -0.609548 Vib (Bot) 15 0.361837D+00 -0.441487 -1.016563 Vib (Bot) 16 0.334544D+00 -0.475547 -1.094987 Vib (Bot) 17 0.243509D+00 -0.613484 -1.412600 Vib (Bot) 18 0.238214D+00 -0.623032 -1.434585 Vib (V=0) 0.281870D+06 5.450049 12.549202 Vib (V=0) 1 0.144515D+02 1.159913 2.670799 Vib (V=0) 2 0.380125D+01 0.579926 1.335329 Vib (V=0) 3 0.294272D+01 0.468748 1.079333 Vib (V=0) 4 0.292024D+01 0.465418 1.071665 Vib (V=0) 5 0.246958D+01 0.392623 0.904047 Vib (V=0) 6 0.241016D+01 0.382046 0.879692 Vib (V=0) 7 0.219921D+01 0.342267 0.788100 Vib (V=0) 8 0.209030D+01 0.320208 0.737305 Vib (V=0) 9 0.205306D+01 0.312401 0.719329 Vib (V=0) 10 0.183858D+01 0.264484 0.608996 Vib (V=0) 11 0.163043D+01 0.212301 0.488841 Vib (V=0) 12 0.145462D+01 0.162750 0.374746 Vib (V=0) 13 0.143678D+01 0.157391 0.362406 Vib (V=0) 14 0.123858D+01 0.092923 0.213964 Vib (V=0) 15 0.111719D+01 0.048128 0.110818 Vib (V=0) 16 0.110160D+01 0.042023 0.096762 Vib (V=0) 17 0.105614D+01 0.023723 0.054625 Vib (V=0) 18 0.105385D+01 0.022777 0.052447 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.406584D+07 6.609151 15.218132 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000001231 -0.000000147 -0.000000204 2 13 0.000001230 -0.000000124 0.000000043 3 17 -0.000006775 0.000003993 -0.000000246 4 17 -0.000006676 -0.000003901 0.000000315 5 17 0.000006700 -0.000003859 0.000000245 6 17 0.000006751 0.000004036 -0.000000286 7 35 0.000000037 0.000000277 -0.000024470 8 35 -0.000000037 -0.000000274 0.000024601 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024601 RMS 0.000007775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00036 0.00530 0.01026 0.01522 0.01529 Eigenvalues --- 0.02030 0.02451 0.02861 0.03288 0.04715 Eigenvalues --- 0.06384 0.09880 0.11512 0.15672 0.25832 Eigenvalues --- 0.28454 0.41370 0.42346 Angle between quadratic step and forces= 49.87 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 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 3.27623 0.00000 0.00000 -0.00045 -0.00045 3.27578 Y1 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 Z1 0.00004 0.00000 0.00000 0.00000 0.00000 0.00003 X2 -3.27615 0.00000 0.00000 0.00045 0.00045 -3.27570 Y2 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 Z2 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 X3 5.20133 -0.00001 0.00000 -0.00070 -0.00070 5.20063 Y3 -3.45625 0.00000 0.00000 -0.00010 -0.00010 -3.45635 Z3 -0.00591 0.00000 0.00000 0.00000 0.00000 -0.00591 X4 5.20214 -0.00001 0.00000 -0.00070 -0.00070 5.20144 Y4 3.45543 0.00000 0.00000 0.00010 0.00010 3.45553 Z4 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 X5 -5.20125 0.00001 0.00000 0.00070 0.00070 -5.20055 Y5 3.45664 0.00000 0.00000 0.00010 0.00010 3.45674 Z5 0.00594 0.00000 0.00000 0.00000 0.00000 0.00593 X6 -5.20206 0.00001 0.00000 0.00070 0.00070 -5.20136 Y6 -3.45504 0.00000 0.00000 -0.00010 -0.00010 -3.45514 Z6 -0.00599 0.00000 0.00000 0.00000 0.00000 -0.00599 X7 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 Y7 0.00599 0.00000 0.00000 0.00000 0.00000 0.00600 Z7 -3.37567 -0.00002 0.00000 -0.00047 -0.00047 -3.37614 X8 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 Y8 -0.00560 0.00000 0.00000 0.00000 0.00000 -0.00561 Z8 3.37569 0.00002 0.00000 0.00047 0.00047 3.37616 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000702 0.001800 YES RMS Displacement 0.000345 0.001200 YES Predicted change in Energy=-2.076715D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-15-34-2\Freq\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\25-Jan-2014 \0\\# freq b3lyp/gen nosymm geom=connectivity gfinput pseudo=read\\Al2 Cl4Br2_1_GEN_freq\\0,1\Al,1.733705,-0.000098,0.00002\Al,-1.733665,0.00 0305,-0.000008\Cl,2.752424,-1.828969,-0.003129\Cl,2.752853,1.828533,0. 003178\Cl,-2.752383,1.829176,0.003142\Cl,-2.752814,-1.828326,-0.003168 \Br,0.000033,0.003172,-1.786327\Br,0.000007,-0.002966,1.786338\\Versio n=ES64L-G09RevD.01\HF=-2352.406308\RMSD=4.507e-09\RMSF=7.775e-06\ZeroP oint=0.0096657\Thermal=0.0225259\Dipole=0.,0.0000015,0.000002\DipoleDe riv=2.2639004,-0.0000425,0.0000061,-0.0000428,1.8894231,0.0008649,0.00 00061,0.00087,1.3911088,2.2639004,-0.0000425,0.0000061,-0.000043,1.889 4231,0.0008656,0.000006,0.0008709,1.3911088,-0.6312939,0.2488126,0.000 428,0.3668767,-0.805796,-0.0008232,0.0006327,-0.0008273,-0.3270855,-0. 6314389,-0.2488543,-0.0004323,-0.3669172,-0.8056514,-0.0008278,-0.0006 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Job cpu time: 0 days 0 hours 4 minutes 4.3 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Jan 25 15:44:13 2014.