Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/89504/Gau-18044.inp" -scrdir="/home/scan-user-1/run/89504/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 18045. 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 6-Mar-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6648094.cx1b/rwf ------------------------------------------------------ # freq b3lyp/gen geom=connectivity gfinput pseudo=read ------------------------------------------------------ 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=2,74=-5,140=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=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------- Isomer 2 freq ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 2.24298 -0.00004 0.00004 Al -1.00293 -0.00001 -0.00005 Cl 3.26074 1.82812 -0.00002 Cl 3.26092 -1.8281 -0.00001 Cl 0.62189 -0.00011 1.6271 Cl 0.62184 -0.00011 -1.62713 Br -2.11605 1.98597 0.00002 Br -2.1163 -1.98584 0.00001 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 2.242984 -0.000043 0.000042 2 13 0 -1.002928 -0.000008 -0.000045 3 17 0 3.260741 1.828117 -0.000016 4 17 0 3.260916 -1.828104 -0.000005 5 17 0 0.621894 -0.000113 1.627100 6 17 0 0.621842 -0.000112 -1.627126 7 35 0 -2.116052 1.985965 0.000015 8 35 0 -2.116302 -1.985843 0.000010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245912 0.000000 3 Cl 2.092367 4.639064 0.000000 4 Cl 2.092365 4.639213 3.656221 0.000000 5 Cl 2.296791 2.299489 3.599089 3.599091 0.000000 6 Cl 2.296906 2.299406 3.599124 3.599137 3.254226 7 Br 4.790138 2.276650 5.379109 6.592337 3.753433 8 Br 4.790279 2.276652 6.592335 5.379531 3.753433 6 7 8 6 Cl 0.000000 7 Br 3.753419 0.000000 8 Br 3.753416 3.971808 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.242984 -0.000044 -0.000042 2 13 0 1.002928 -0.000008 0.000045 3 17 0 -3.260741 1.828116 0.000016 4 17 0 -3.260915 -1.828105 0.000005 5 17 0 -0.621894 -0.000113 -1.627100 6 17 0 -0.621842 -0.000112 1.627126 7 35 0 2.116052 1.985966 -0.000015 8 35 0 2.116303 -1.985842 -0.000010 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4853023 0.2771980 0.2026201 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 8 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 8 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 830.6609223763 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 on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4238. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.66D-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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. 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) = -2352.41632834 A.U. after 12 cycles NFock= 12 Conv=0.60D-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= 703 LenP2D= 4238. 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= 1.09D+02 4.96D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.40D-14 3.70D-09 XBig12= 1.05D+01 8.61D-01. 24 vectors produced by pass 2 Test12= 1.40D-14 3.70D-09 XBig12= 1.97D-01 9.74D-02. 24 vectors produced by pass 3 Test12= 1.40D-14 3.70D-09 XBig12= 6.55D-03 2.74D-02. 24 vectors produced by pass 4 Test12= 1.40D-14 3.70D-09 XBig12= 6.95D-06 6.45D-04. 22 vectors produced by pass 5 Test12= 1.40D-14 3.70D-09 XBig12= 9.27D-09 1.75D-05. 8 vectors produced by pass 6 Test12= 1.40D-14 3.70D-09 XBig12= 1.07D-11 7.70D-07. 3 vectors produced by pass 7 Test12= 1.40D-14 3.70D-09 XBig12= 1.40D-14 2.83D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 153 with 27 vectors. Isotropic polarizability for W= 0.000000 104.91 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. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.59173-101.59171-101.53695-101.53695 -56.16349 Alpha occ. eigenvalues -- -56.16324 -9.52747 -9.52741 -9.47071 -9.47071 Alpha occ. eigenvalues -- -7.28544 -7.28543 -7.28456 -7.28455 -7.28113 Alpha occ. eigenvalues -- -7.28110 -7.23034 -7.23032 -7.22569 -7.22567 Alpha occ. eigenvalues -- -7.22547 -7.22545 -4.25242 -4.25000 -2.80617 Alpha occ. eigenvalues -- -2.80544 -2.80424 -2.80407 -2.80330 -2.80138 Alpha occ. eigenvalues -- -0.91061 -0.88769 -0.84045 -0.83121 -0.78514 Alpha occ. eigenvalues -- -0.77545 -0.51172 -0.50781 -0.46388 -0.43368 Alpha occ. eigenvalues -- -0.43038 -0.41226 -0.40206 -0.40135 -0.39706 Alpha occ. eigenvalues -- -0.36809 -0.35855 -0.35698 -0.34666 -0.34010 Alpha occ. eigenvalues -- -0.33059 -0.32863 -0.31885 -0.31291 Alpha virt. eigenvalues -- -0.06618 -0.04470 -0.03244 0.01262 0.02143 Alpha virt. eigenvalues -- 0.02842 0.02960 0.05097 0.08385 0.11549 Alpha virt. eigenvalues -- 0.13460 0.14631 0.14971 0.17045 0.18287 Alpha virt. eigenvalues -- 0.19591 0.27892 0.32439 0.32598 0.33279 Alpha virt. eigenvalues -- 0.34207 0.36342 0.36672 0.37528 0.37807 Alpha virt. eigenvalues -- 0.41415 0.43043 0.43268 0.47036 0.48973 Alpha virt. eigenvalues -- 0.51587 0.51786 0.52023 0.53836 0.54735 Alpha virt. eigenvalues -- 0.54960 0.55371 0.55527 0.57972 0.60419 Alpha virt. eigenvalues -- 0.62342 0.62491 0.63268 0.64093 0.65917 Alpha virt. eigenvalues -- 0.66316 0.69515 0.75098 0.79511 0.80660 Alpha virt. eigenvalues -- 0.81889 0.82511 0.84970 0.85091 0.85140 Alpha virt. eigenvalues -- 0.85256 0.85667 0.89876 0.92643 0.96392 Alpha virt. eigenvalues -- 0.98007 1.01090 1.05224 1.06997 1.09214 Alpha virt. eigenvalues -- 1.14474 1.24631 1.27705 19.30725 19.39553 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.269053 -0.045356 0.423974 0.423975 0.204124 0.204081 2 Al -0.045356 11.316596 -0.003772 -0.003772 0.194023 0.194058 3 Cl 0.423974 -0.003772 16.817001 -0.017233 -0.018312 -0.018311 4 Cl 0.423975 -0.003772 -0.017233 16.816997 -0.018312 -0.018310 5 Cl 0.204124 0.194023 -0.018312 -0.018312 16.884027 -0.050101 6 Cl 0.204081 0.194058 -0.018311 -0.018310 -0.050101 16.884049 7 Br -0.002433 0.443870 -0.000004 -0.000002 -0.018284 -0.018285 8 Br -0.002435 0.443873 -0.000002 -0.000004 -0.018284 -0.018285 7 8 1 Al -0.002433 -0.002435 2 Al 0.443870 0.443873 3 Cl -0.000004 -0.000002 4 Cl -0.000002 -0.000004 5 Cl -0.018284 -0.018284 6 Cl -0.018285 -0.018285 7 Br 6.763388 -0.017732 8 Br -0.017732 6.763388 Mulliken charges: 1 1 Al 0.525018 2 Al 0.460478 3 Cl -0.183341 4 Cl -0.183339 5 Cl -0.158882 6 Cl -0.158897 7 Br -0.150518 8 Br -0.150519 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.525018 2 Al 0.460478 3 Cl -0.183341 4 Cl -0.183339 5 Cl -0.158882 6 Cl -0.158897 7 Br -0.150518 8 Br -0.150519 APT charges: 1 1 Al 1.842158 2 Al 1.802040 3 Cl -0.572597 4 Cl -0.572600 5 Cl -0.721708 6 Cl -0.721713 7 Br -0.527788 8 Br -0.527791 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.842158 2 Al 1.802040 3 Cl -0.572597 4 Cl -0.572600 5 Cl -0.721708 6 Cl -0.721713 7 Br -0.527788 8 Br -0.527791 Electronic spatial extent (au): = 3014.9421 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2154 Y= -0.0002 Z= -0.0001 Tot= 0.2154 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.5840 YY= -114.6676 ZZ= -102.9050 XY= 0.0002 XZ= 0.0005 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1985 YY= -3.2821 ZZ= 8.4805 XY= 0.0002 XZ= 0.0005 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 159.4366 YYY= 0.0042 ZZZ= -0.0012 XYY= 52.5658 XXY= 0.0025 XXZ= -0.0009 XZZ= 45.4170 YZZ= 0.0012 YYZ= -0.0004 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3215.2966 YYYY= -1366.0433 ZZZZ= -521.3091 XXXY= -0.0106 XXXZ= 0.0011 YYYX= -0.0089 YYYZ= -0.0004 ZZZX= -0.0013 ZZZY= -0.0004 XXYY= -778.4361 XXZZ= -587.9721 YYZZ= -322.9593 XXYZ= -0.0002 YYXZ= -0.0016 ZZXY= -0.0023 N-N= 8.306609223763D+02 E-N=-7.244761691878D+03 KE= 2.329925079516D+03 Exact polarizability: 116.976 0.000 119.587 0.000 0.000 78.162 Approx polarizability: 142.533 -0.001 173.237 -0.001 0.000 111.035 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4238. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.1733 -2.6811 -1.2849 -0.0034 -0.0032 -0.0026 Low frequencies --- 17.8195 50.9352 72.1841 Diagonal vibrational polarizability: 98.1896705 74.9018069 41.0816294 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 17.8190 50.9350 72.1841 Red. masses -- 43.1948 43.7189 50.8600 Frc consts -- 0.0081 0.0668 0.1561 IR Inten -- 0.4847 0.0000 0.5508 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.03 0.00 0.00 0.00 0.00 0.30 0.00 0.00 2 13 0.00 -0.13 0.00 0.00 0.00 0.00 0.08 0.00 0.00 3 17 0.45 0.28 0.00 0.00 0.00 0.60 0.46 0.08 0.00 4 17 -0.45 0.28 0.00 0.00 0.00 -0.60 0.46 -0.08 0.00 5 17 0.00 -0.34 0.00 0.00 0.19 0.00 0.20 0.00 -0.07 6 17 0.00 -0.34 0.00 0.00 -0.19 0.00 0.20 0.00 0.07 7 35 -0.30 0.05 0.00 0.00 0.00 -0.32 -0.36 0.25 0.00 8 35 0.30 0.05 0.00 0.00 0.00 0.32 -0.36 -0.25 0.00 4 5 6 A A A Frequencies -- 98.3104 111.8733 111.9404 Red. masses -- 44.2076 35.8244 35.9578 Frc consts -- 0.2517 0.2642 0.2655 IR Inten -- 0.0452 0.0260 7.5411 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.39 0.00 0.00 0.00 -0.01 0.00 0.00 -0.17 2 13 0.00 -0.32 0.00 0.00 0.00 -0.03 0.00 0.00 -0.52 3 17 -0.40 0.18 0.00 0.00 0.00 -0.30 0.00 0.00 0.30 4 17 0.40 0.18 0.00 0.00 0.00 0.33 0.00 0.00 0.26 5 17 0.00 0.22 0.00 -0.01 0.62 -0.03 -0.15 -0.04 -0.46 6 17 0.00 0.22 0.00 0.01 -0.62 -0.03 0.15 0.04 -0.46 7 35 -0.30 -0.19 0.00 0.00 0.00 -0.09 0.00 0.00 0.20 8 35 0.30 -0.19 0.00 0.00 0.00 0.11 0.00 0.00 0.19 7 8 9 A A A Frequencies -- 119.8591 159.7357 165.8204 Red. masses -- 40.6239 31.2144 35.4524 Frc consts -- 0.3439 0.4693 0.5743 IR Inten -- 10.5939 1.2098 6.5596 Atom AN X Y Z X Y Z X Y Z 1 13 0.11 0.00 0.00 0.00 0.00 0.56 0.00 -0.34 0.00 2 13 0.37 0.00 0.00 0.00 0.00 -0.45 0.00 -0.08 0.00 3 17 -0.43 -0.30 0.00 0.00 0.00 -0.30 0.36 -0.18 0.00 4 17 -0.43 0.30 0.00 0.00 0.00 -0.30 -0.36 -0.18 0.00 5 17 0.25 0.00 0.08 -0.36 0.00 0.11 0.00 0.51 0.00 6 17 0.25 0.00 -0.08 0.36 0.00 0.11 0.00 0.51 0.00 7 35 0.00 0.28 0.00 0.00 0.00 0.07 -0.10 -0.07 0.00 8 35 0.00 -0.28 0.00 0.00 0.00 0.07 0.10 -0.07 0.00 10 11 12 A A A Frequencies -- 186.7529 263.8715 270.9275 Red. masses -- 41.1616 31.0117 38.0836 Frc consts -- 0.8458 1.2722 1.6470 IR Inten -- 1.6243 0.0117 13.2967 Atom AN X Y Z X Y Z X Y Z 1 13 -0.49 0.00 0.00 0.00 0.00 0.49 -0.30 0.00 0.00 2 13 0.20 0.00 0.00 0.00 0.00 -0.50 0.19 0.00 0.00 3 17 0.06 0.38 0.00 0.00 0.00 0.04 -0.08 0.23 0.00 4 17 0.06 -0.38 0.00 0.00 0.00 0.04 -0.08 -0.23 0.00 5 17 -0.24 0.00 0.22 0.50 0.00 -0.01 0.40 0.00 0.41 6 17 -0.24 0.00 -0.22 -0.50 0.00 -0.01 0.40 0.00 -0.41 7 35 0.13 0.28 0.00 0.00 0.00 -0.01 -0.12 -0.18 0.00 8 35 0.13 -0.28 0.00 0.00 0.00 -0.01 -0.12 0.18 0.00 13 14 15 A A A Frequencies -- 322.3932 413.3454 419.1531 Red. masses -- 34.3255 29.3532 29.9190 Frc consts -- 2.1020 2.9548 3.0970 IR Inten -- 41.4744 149.5171 310.3587 Atom AN X Y Z X Y Z X Y Z 1 13 0.28 0.00 0.00 0.00 0.00 0.60 0.17 0.00 0.00 2 13 0.14 0.00 0.00 0.00 0.00 0.58 0.88 0.00 0.00 3 17 0.17 -0.31 0.00 0.00 0.00 -0.04 -0.07 0.12 0.00 4 17 0.17 0.31 0.00 0.00 0.00 -0.04 -0.07 -0.12 0.00 5 17 -0.28 0.00 0.49 -0.01 0.00 -0.38 -0.18 0.00 -0.16 6 17 -0.28 0.00 -0.49 0.00 0.00 -0.38 -0.18 0.00 0.17 7 35 -0.02 -0.03 0.00 0.00 0.00 -0.02 -0.07 -0.11 0.00 8 35 -0.02 0.03 0.00 0.00 0.00 -0.02 -0.07 0.11 0.00 16 17 18 A A A Frequencies -- 495.2352 502.5582 615.0518 Red. masses -- 30.1771 29.6561 29.0980 Frc consts -- 4.3606 4.4130 6.4854 IR Inten -- 133.7955 104.1171 177.0565 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 -0.03 0.00 0.78 0.00 0.00 0.00 0.86 0.00 2 13 0.00 0.97 0.00 -0.25 0.00 0.00 0.00 0.04 0.00 3 17 -0.01 0.02 0.00 -0.20 0.32 0.00 0.17 -0.32 0.00 4 17 0.01 0.02 0.00 -0.20 -0.32 0.00 -0.17 -0.32 0.00 5 17 0.00 -0.03 0.00 -0.04 0.00 0.12 0.00 -0.01 0.00 6 17 0.00 -0.03 0.00 -0.04 0.00 -0.11 0.00 -0.01 0.00 7 35 -0.08 -0.16 0.00 0.02 0.02 0.00 0.00 -0.01 0.00 8 35 0.08 -0.16 0.00 0.02 -0.02 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 -- 3718.797696510.658398907.02045 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02329 0.01330 0.00972 Rotational constants (GHZ): 0.48530 0.27720 0.20262 Zero-point vibrational energy 26304.5 (Joules/Mol) 6.28692 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 25.64 73.28 103.86 141.45 160.96 (Kelvin) 161.06 172.45 229.82 238.58 268.70 379.65 389.80 463.85 594.71 603.07 712.53 723.07 884.92 Zero-point correction= 0.010019 (Hartree/Particle) Thermal correction to Energy= 0.022569 Thermal correction to Enthalpy= 0.023513 Thermal correction to Gibbs Free Energy= -0.034155 Sum of electronic and zero-point Energies= -2352.406309 Sum of electronic and thermal Energies= -2352.393759 Sum of electronic and thermal Enthalpies= -2352.392815 Sum of electronic and thermal Free Energies= -2352.450483 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.162 36.760 121.373 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.733 Vibrational 12.385 30.798 44.174 Vibration 1 0.593 1.986 6.864 Vibration 2 0.595 1.977 4.781 Vibration 3 0.598 1.967 4.093 Vibration 4 0.604 1.950 3.488 Vibration 5 0.607 1.940 3.236 Vibration 6 0.607 1.940 3.235 Vibration 7 0.609 1.933 3.103 Vibration 8 0.622 1.892 2.553 Vibration 9 0.624 1.884 2.482 Vibration 10 0.632 1.858 2.260 Vibration 11 0.670 1.739 1.636 Vibration 12 0.675 1.727 1.590 Vibration 13 0.707 1.631 1.298 Vibration 14 0.777 1.441 0.915 Vibration 15 0.782 1.429 0.895 Vibration 16 0.851 1.261 0.670 Vibration 17 0.858 1.244 0.652 Vibration 18 0.975 1.000 0.424 Q Log10(Q) Ln(Q) Total Bot 0.513093D+16 15.710196 36.174063 Total V=0 0.208227D+21 20.318537 46.785159 Vib (Bot) 0.376532D+01 0.575802 1.325832 Vib (Bot) 1 0.116258D+02 1.065424 2.453229 Vib (Bot) 2 0.405819D+01 0.608333 1.400738 Vib (Bot) 3 0.285632D+01 0.455807 1.049534 Vib (Bot) 4 0.208823D+01 0.319777 0.736314 Vib (Bot) 5 0.183001D+01 0.262454 0.604323 Vib (Bot) 6 0.182889D+01 0.262187 0.603709 Vib (Bot) 7 0.170504D+01 0.231734 0.533587 Vib (Bot) 8 0.126573D+01 0.102341 0.235648 Vib (Bot) 9 0.121697D+01 0.085278 0.196361 Vib (Bot) 10 0.107294D+01 0.030576 0.070404 Vib (Bot) 11 0.734674D+00 -0.133905 -0.308328 Vib (Bot) 12 0.712995D+00 -0.146913 -0.338281 Vib (Bot) 13 0.582248D+00 -0.234892 -0.540858 Vib (Bot) 14 0.426951D+00 -0.369622 -0.851085 Vib (Bot) 15 0.419186D+00 -0.377594 -0.869441 Vib (Bot) 16 0.333270D+00 -0.477204 -1.098803 Vib (Bot) 17 0.326290D+00 -0.486397 -1.119969 Vib (Bot) 18 0.239010D+00 -0.621583 -1.431248 Vib (V=0) 0.152807D+06 5.184142 11.936929 Vib (V=0) 1 0.121366D+02 1.084096 2.496223 Vib (V=0) 2 0.458888D+01 0.661707 1.523636 Vib (V=0) 3 0.339975D+01 0.531447 1.223703 Vib (V=0) 4 0.264725D+01 0.422795 0.973521 Vib (V=0) 5 0.239709D+01 0.379684 0.874255 Vib (V=0) 6 0.239601D+01 0.379488 0.873803 Vib (V=0) 7 0.227684D+01 0.357332 0.822787 Vib (V=0) 8 0.186091D+01 0.269725 0.621064 Vib (V=0) 9 0.181568D+01 0.259039 0.596458 Vib (V=0) 10 0.168372D+01 0.226271 0.521008 Vib (V=0) 11 0.138868D+01 0.142601 0.328351 Vib (V=0) 12 0.137084D+01 0.136987 0.315424 Vib (V=0) 13 0.126747D+01 0.102938 0.237024 Vib (V=0) 14 0.115749D+01 0.063516 0.146250 Vib (V=0) 15 0.115247D+01 0.061629 0.141907 Vib (V=0) 16 0.110089D+01 0.041744 0.096119 Vib (V=0) 17 0.109705D+01 0.040225 0.092622 Vib (V=0) 18 0.105419D+01 0.022919 0.052772 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.525686D+07 6.720726 15.475044 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000216898 0.000000146 -0.000007076 2 13 -0.000212836 -0.000000743 0.000003192 3 17 0.000007316 -0.000002202 0.000000109 4 17 0.000007226 0.000001900 -0.000000011 5 17 0.000201102 0.000000334 0.000003667 6 17 0.000211069 0.000000240 0.000000171 7 35 0.000001404 0.000000998 -0.000000043 8 35 0.000001617 -0.000000673 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000216898 RMS 0.000086007 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 --- 0.00055 0.00472 0.01083 0.01711 0.01741 Eigenvalues --- 0.01840 0.02287 0.03052 0.03885 0.05474 Eigenvalues --- 0.08362 0.11754 0.13877 0.19270 0.22929 Eigenvalues --- 0.29084 0.32698 0.42221 Angle between quadratic step and forces= 20.96 degrees. Linear search not attempted -- first point. TrRot= 0.000075 0.000019 0.000002 -0.000003 0.000000 -0.000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 4.23863 -0.00022 0.00000 -0.00132 -0.00125 4.23738 Y1 -0.00008 0.00000 0.00000 0.00002 0.00001 -0.00007 Z1 0.00008 -0.00001 0.00000 -0.00009 -0.00009 -0.00001 X2 -1.89526 -0.00021 0.00000 -0.00142 -0.00134 -1.89660 Y2 -0.00002 0.00000 0.00000 -0.00002 0.00002 0.00000 Z2 -0.00009 0.00000 0.00000 0.00008 0.00008 0.00000 X3 6.16191 0.00001 0.00000 0.00013 0.00023 6.16214 Y3 3.45464 0.00000 0.00000 -0.00053 -0.00055 3.45409 Z3 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 X4 6.16224 0.00001 0.00000 -0.00023 -0.00018 6.16206 Y4 -3.45462 0.00000 0.00000 0.00037 0.00035 -3.45427 Z4 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 X5 1.17521 0.00020 0.00000 0.00143 0.00151 1.17671 Y5 -0.00021 0.00000 0.00000 0.00017 0.00018 -0.00003 Z5 3.07477 0.00000 0.00000 0.00002 0.00002 3.07480 X6 1.17511 0.00021 0.00000 0.00152 0.00159 1.17670 Y6 -0.00021 0.00000 0.00000 0.00016 0.00018 -0.00003 Z6 -3.07482 0.00000 0.00000 0.00001 0.00002 -3.07481 X7 -3.99876 0.00000 0.00000 -0.00057 -0.00048 -3.99923 Y7 3.75293 0.00000 0.00000 0.00019 0.00023 3.75316 Z7 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 X8 -3.99923 0.00000 0.00000 -0.00013 -0.00008 -3.99932 Y8 -3.75270 0.00000 0.00000 -0.00047 -0.00042 -3.75312 Z8 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00001 Item Value Threshold Converged? Maximum Force 0.000217 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.001593 0.001800 YES RMS Displacement 0.000620 0.001200 YES Predicted change in Energy=-5.993251D-07 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 6 18:29:44 2014.