Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4456. 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: EM64W-G09RevD.01 13-Apr-2013 19-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\ss2510\Year 3\Inorganic computational Lab\Lewis acid proje ct\Al2Cl4Br2\No Br bridge\C2v cis\C2v opt bridge.chk Default route: MaxDisk=10GB ------------------------------------------------------ # 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; -------- C2v freq -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -1.73372 0.47019 0. Cl 2.72063 2.37268 0. Al 1.73205 0.52739 0. Cl -0.00084 0.49879 -1.78654 Cl -0.00084 0.49879 1.78654 Br 2.9296 -1.54094 0. Br -2.86236 -1.63653 0. Cl -2.85611 2.40871 0. 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 -1.733721 0.470194 0.000000 2 17 0 2.720635 2.372679 0.000000 3 13 0 1.732051 0.527392 0.000000 4 17 0 -0.000835 0.498793 -1.786543 5 17 0 -0.000835 0.498793 1.786543 6 35 0 2.929597 -1.540937 0.000000 7 35 0 -2.862364 -1.636526 0.000000 8 17 0 -2.856108 2.408710 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 4.843629 0.000000 3 Al 3.466244 2.093414 0.000000 4 Cl 2.489066 3.756273 2.489066 0.000000 5 Cl 2.489066 3.756273 2.489066 3.573087 0.000000 6 Br 5.078502 3.919190 2.390000 3.992451 3.992451 7 Br 2.390000 6.873398 5.078502 3.992451 3.992451 8 Cl 2.240000 5.576859 4.958887 3.871964 3.871964 6 7 8 6 Br 0.000000 7 Br 5.792750 0.000000 8 Cl 7.005291 4.045241 0.000000 Stoichiometry Al2Br2Cl4 Framework group CS[SG(Al2Br2Cl2),X(Cl2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.498739 1.725726 0.000000 2 17 0 -2.327461 -2.759417 0.000000 3 13 0 -0.498739 -1.740518 0.000000 4 17 0 -0.498739 -0.007396 1.786543 5 17 0 -0.498739 -0.007396 -1.786543 6 35 0 1.589070 -2.903770 0.000000 7 35 0 1.589070 2.888979 0.000000 8 17 0 -2.455513 2.815972 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4807446 0.2242875 0.1768258 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 17 No pseudopotential on this center. 3 13 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 17 No pseudopotential on this center. 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 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 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 0.2518010000D+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 **** 3 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 **** 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 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 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 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 87 symmetry adapted cartesian basis functions of A' symmetry. There are 43 symmetry adapted cartesian basis functions of A" symmetry. There are 82 symmetry adapted basis functions of A' symmetry. There are 42 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 776.8020984758 Hartrees. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 689 LenP2D= 4080. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.08D-02 NBF= 82 42 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 82 42 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. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") Virtual (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=45328560. 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) = -2352.38573585 A.U. after 12 cycles NFock= 12 Conv=0.56D-08 -V/T= 2.0100 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 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 689 LenP2D= 4080. 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 symmetry-blocked form, NReq=45260458. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 24. 24 vectors produced by pass 0 Test12= 1.58D-14 4.17D-09 XBig12= 1.41D+02 5.13D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.58D-14 4.17D-09 XBig12= 1.55D+01 1.08D+00. 24 vectors produced by pass 2 Test12= 1.58D-14 4.17D-09 XBig12= 3.46D-01 1.31D-01. 24 vectors produced by pass 3 Test12= 1.58D-14 4.17D-09 XBig12= 5.54D-03 1.41D-02. 24 vectors produced by pass 4 Test12= 1.58D-14 4.17D-09 XBig12= 2.16D-05 9.50D-04. 24 vectors produced by pass 5 Test12= 1.58D-14 4.17D-09 XBig12= 5.49D-08 5.77D-05. 8 vectors produced by pass 6 Test12= 1.58D-14 4.17D-09 XBig12= 6.75D-11 1.35D-06. 3 vectors produced by pass 7 Test12= 1.58D-14 4.17D-09 XBig12= 1.40D-13 6.99D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 155 with 24 vectors. Isotropic polarizability for W= 0.000000 117.82 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 -- -101.58866-101.58865-101.54993-101.54105 -56.19485 Alpha occ. eigenvalues -- -56.18606 -9.52043 -9.52038 -9.48342 -9.47227 Alpha occ. eigenvalues -- -7.27859 -7.27858 -7.27825 -7.27823 -7.27418 Alpha occ. eigenvalues -- -7.27415 -7.24327 -7.23828 -7.23808 -7.23272 Alpha occ. eigenvalues -- -7.22709 -7.22694 -4.27538 -4.26930 -2.82979 Alpha occ. eigenvalues -- -2.82882 -2.82678 -2.82350 -2.82263 -2.82074 Alpha occ. eigenvalues -- -0.88097 -0.86852 -0.84705 -0.82543 -0.77638 Alpha occ. eigenvalues -- -0.77378 -0.49139 -0.48835 -0.43739 -0.42764 Alpha occ. eigenvalues -- -0.40982 -0.40627 -0.40292 -0.38640 -0.38444 Alpha occ. eigenvalues -- -0.37046 -0.36153 -0.35818 -0.34565 -0.34483 Alpha occ. eigenvalues -- -0.32261 -0.32053 -0.32017 -0.31847 Alpha virt. eigenvalues -- -0.11451 -0.09981 -0.05277 -0.01393 -0.00538 Alpha virt. eigenvalues -- -0.00078 0.00506 0.03304 0.08246 0.11833 Alpha virt. eigenvalues -- 0.12386 0.14570 0.14612 0.16502 0.17453 Alpha virt. eigenvalues -- 0.20436 0.29665 0.31381 0.32601 0.34434 Alpha virt. eigenvalues -- 0.34538 0.36441 0.36716 0.38800 0.39142 Alpha virt. eigenvalues -- 0.42383 0.43619 0.45314 0.48382 0.48481 Alpha virt. eigenvalues -- 0.49094 0.50471 0.50785 0.52079 0.52396 Alpha virt. eigenvalues -- 0.52603 0.53374 0.57698 0.58343 0.58755 Alpha virt. eigenvalues -- 0.59596 0.60443 0.62202 0.62711 0.63108 Alpha virt. eigenvalues -- 0.63781 0.68844 0.73925 0.80209 0.80921 Alpha virt. eigenvalues -- 0.81319 0.83351 0.84276 0.84363 0.84693 Alpha virt. eigenvalues -- 0.85203 0.85648 0.86026 0.91125 0.92287 Alpha virt. eigenvalues -- 0.93305 0.94399 0.99665 1.00623 1.01370 Alpha virt. eigenvalues -- 1.04187 1.16751 1.23687 18.94315 19.29402 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.249934 -0.002696 -0.032814 0.163711 0.163711 -0.002240 2 Cl -0.002696 16.800620 0.407425 -0.013568 -0.013568 -0.014341 3 Al -0.032814 0.407425 11.263375 0.162830 0.162830 0.402825 4 Cl 0.163711 -0.013568 0.162830 17.031819 -0.027367 -0.012128 5 Cl 0.163711 -0.013568 0.162830 -0.027367 17.031819 -0.012128 6 Br -0.002240 -0.014341 0.402825 -0.012128 -0.012128 6.823083 7 Br 0.398634 -0.000001 -0.002284 -0.012068 -0.012068 0.000006 8 Cl 0.361051 0.000012 -0.002975 -0.011125 -0.011125 0.000000 7 8 1 Al 0.398634 0.361051 2 Cl -0.000001 0.000012 3 Al -0.002284 -0.002975 4 Cl -0.012068 -0.011125 5 Cl -0.012068 -0.011125 6 Br 0.000006 0.000000 7 Br 6.816684 -0.011805 8 Cl -0.011805 16.925199 Mulliken charges: 1 1 Al 0.700709 2 Cl -0.163883 3 Al 0.638787 4 Cl -0.282104 5 Cl -0.282104 6 Br -0.185076 7 Br -0.177099 8 Cl -0.249231 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.700709 2 Cl -0.163883 3 Al 0.638787 4 Cl -0.282104 5 Cl -0.282104 6 Br -0.185076 7 Br -0.177099 8 Cl -0.249231 APT charges: 1 1 Al 1.835446 2 Cl -0.570497 3 Al 1.842942 4 Cl -0.765385 5 Cl -0.765385 6 Br -0.502680 7 Br -0.495287 8 Cl -0.579155 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.835446 2 Cl -0.570497 3 Al 1.842942 4 Cl -0.765385 5 Cl -0.765385 6 Br -0.502680 7 Br -0.495287 8 Cl -0.579155 Electronic spatial extent (au): = 3155.7722 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3577 Y= -0.3853 Z= 0.0000 Tot= 0.5257 Quadrupole moment (field-independent basis, Debye-Ang): XX= -115.8175 YY= -116.9638 ZZ= -105.9525 XY= 2.0443 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9062 YY= -4.0526 ZZ= 6.9588 XY= 2.0443 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 122.7521 YYY= -6.5170 ZZZ= 0.0000 XYY= 39.3246 XXY= -5.0184 XXZ= 0.0000 XZZ= 35.7289 YZZ= -0.8796 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1554.1886 YYYY= -3457.1446 ZZZZ= -617.9292 XXXY= 36.7165 XXXZ= 0.0000 YYYX= 42.1486 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -848.9453 XXZZ= -368.9577 YYZZ= -644.7278 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 8.5162 N-N= 7.768020984758D+02 E-N=-7.136124754824D+03 KE= 2.329069863640D+03 Symmetry A' KE= 1.735417383373D+03 Symmetry A" KE= 5.936524802668D+02 Exact polarizability: 131.988 -1.904 134.951 0.000 0.000 86.516 Approx polarizability: 197.075 -2.739 164.977 0.000 0.000 126.555 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 689 LenP2D= 4080. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -44.7356 -0.0043 -0.0020 -0.0011 35.5621 41.5458 Low frequencies --- 52.7132 56.6340 72.1300 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 45.5192419 174.7303449 53.4169343 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 -- -35.9579 52.0244 67.7722 Red. masses -- 30.1281 63.1123 42.9203 Frc consts -- 0.0230 0.1006 0.1161 IR Inten -- 0.2151 0.3742 0.0758 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 -0.50 -0.08 -0.05 0.00 0.00 0.00 -0.18 2 17 0.00 0.00 -0.08 0.08 -0.27 0.00 0.00 0.00 0.67 3 13 0.00 0.00 0.60 -0.12 0.09 0.00 0.00 0.00 0.09 4 17 0.03 -0.43 0.06 -0.33 0.01 0.02 0.00 0.07 -0.07 5 17 -0.03 0.43 0.06 -0.33 0.01 -0.02 0.00 -0.07 -0.07 6 35 0.00 0.00 0.00 0.13 0.56 0.00 0.00 0.00 -0.29 7 35 0.00 0.00 -0.03 0.18 -0.53 0.00 0.00 0.00 0.32 8 17 0.00 0.00 -0.05 0.04 0.16 0.00 0.00 0.00 -0.55 4 5 6 A' A' A" Frequencies -- 78.5446 98.5085 114.9124 Red. masses -- 37.2454 43.5020 38.3649 Frc consts -- 0.1354 0.2487 0.2985 IR Inten -- 0.5831 0.0077 0.6209 Atom AN X Y Z X Y Z X Y Z 1 13 -0.03 -0.19 0.00 -0.33 0.18 0.00 0.00 0.00 -0.23 2 17 -0.24 0.69 0.00 0.24 0.28 0.00 0.00 0.00 0.07 3 13 0.06 0.14 0.00 0.32 0.10 0.00 0.00 0.00 -0.22 4 17 0.20 -0.01 0.07 -0.05 0.20 -0.01 0.46 -0.07 -0.42 5 17 0.20 -0.01 -0.07 -0.05 0.20 0.01 -0.46 0.07 -0.42 6 35 0.05 0.13 0.00 0.19 -0.31 0.00 0.00 0.00 0.25 7 35 -0.05 -0.20 0.00 -0.15 -0.30 0.00 0.00 0.00 0.18 8 17 -0.18 -0.48 0.00 -0.21 0.48 0.00 0.00 0.00 0.14 7 8 9 A' A" A' Frequencies -- 125.1061 127.7054 151.5400 Red. masses -- 38.7680 34.8837 44.6660 Frc consts -- 0.3575 0.3352 0.6043 IR Inten -- 1.2853 0.4012 1.4443 Atom AN X Y Z X Y Z X Y Z 1 13 -0.02 0.14 0.00 0.00 0.00 -0.14 -0.05 -0.10 0.00 2 17 0.36 -0.28 0.00 0.00 0.00 0.39 0.15 -0.21 0.00 3 13 0.03 0.26 0.00 0.00 0.00 -0.10 -0.04 0.12 0.00 4 17 0.08 0.36 0.01 -0.45 -0.12 -0.31 0.52 -0.05 0.02 5 17 0.08 0.36 -0.01 0.45 0.12 -0.31 0.52 -0.05 -0.02 6 35 -0.25 -0.07 0.00 0.00 0.00 0.04 -0.27 0.16 0.00 7 35 0.18 -0.08 0.00 0.00 0.00 -0.05 -0.32 -0.17 0.00 8 17 -0.37 -0.44 0.00 0.00 0.00 0.44 0.19 0.30 0.00 10 11 12 A" A' A' Frequencies -- 177.9780 179.7263 198.2045 Red. masses -- 32.4826 34.8483 35.9432 Frc consts -- 0.6062 0.6632 0.8319 IR Inten -- 0.1919 2.0074 92.5828 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 -0.46 -0.19 0.32 0.00 0.12 -0.20 0.00 2 17 0.00 0.00 -0.22 -0.37 -0.15 0.00 -0.35 -0.18 0.00 3 13 0.00 0.00 0.47 -0.18 -0.31 0.00 -0.19 -0.33 0.00 4 17 -0.02 0.44 -0.07 0.27 -0.06 -0.17 0.05 0.48 -0.11 5 17 0.02 -0.44 -0.07 0.27 -0.06 0.17 0.05 0.48 0.11 6 35 0.00 0.00 -0.09 0.10 0.04 0.00 0.17 -0.04 0.00 7 35 0.00 0.00 0.12 0.19 -0.01 0.00 -0.15 -0.07 0.00 8 17 0.00 0.00 0.30 -0.53 0.19 0.00 0.27 -0.13 0.00 13 14 15 A' A' A" Frequencies -- 218.2150 310.3229 315.0534 Red. masses -- 35.0524 30.7156 28.8250 Frc consts -- 0.9834 1.7428 1.6857 IR Inten -- 2.8352 366.9805 171.1587 Atom AN X Y Z X Y Z X Y Z 1 13 -0.04 0.02 0.00 0.16 0.64 0.00 0.00 0.00 0.66 2 17 -0.14 -0.12 0.00 -0.15 -0.13 0.00 0.00 0.00 -0.07 3 13 -0.09 -0.12 0.00 -0.33 0.54 0.00 0.00 0.00 0.59 4 17 0.05 0.06 0.67 0.02 -0.10 0.01 0.01 -0.01 -0.32 5 17 0.05 0.06 -0.67 0.02 -0.10 -0.01 -0.01 0.01 -0.32 6 35 0.06 -0.03 0.00 0.15 -0.09 0.00 0.00 0.00 -0.03 7 35 0.03 0.02 0.00 -0.12 -0.09 0.00 0.00 0.00 -0.03 8 17 -0.08 0.08 0.00 0.16 -0.18 0.00 0.00 0.00 -0.11 16 17 18 A' A' A' Frequencies -- 355.0591 428.7768 562.9831 Red. masses -- 29.3547 29.0965 29.3971 Frc consts -- 2.1804 3.1518 5.4897 IR Inten -- 25.2204 145.9401 165.6727 Atom AN X Y Z X Y Z X Y Z 1 13 0.13 0.64 0.00 0.89 -0.10 0.00 0.04 -0.03 0.00 2 17 0.07 0.10 0.00 0.03 0.02 0.00 -0.47 -0.26 0.00 3 13 0.34 -0.60 0.00 -0.02 -0.01 0.00 0.78 0.31 0.00 4 17 -0.05 0.00 0.03 -0.04 0.00 0.00 -0.02 0.00 0.00 5 17 -0.05 0.00 -0.03 -0.04 0.00 0.00 -0.02 0.00 0.00 6 35 -0.13 0.08 0.00 0.00 0.00 0.00 -0.04 0.01 0.00 7 35 -0.09 -0.07 0.00 -0.11 -0.05 0.00 0.00 0.00 0.00 8 17 0.14 -0.16 0.00 -0.38 0.18 0.00 -0.02 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 17 and mass 34.96885 Atom 3 has atomic number 13 and mass 26.98154 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 35 and mass 78.91834 Atom 7 has atomic number 35 and mass 78.91834 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 -- 3754.053678046.55280********** X -0.01548 0.99988 0.00000 Y 0.99988 0.01548 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) 0.02307 0.01076 0.00849 Rotational constants (GHZ): 0.48074 0.22429 0.17683 1 imaginary frequencies ignored. Zero-point vibrational energy 21308.1 (Joules/Mol) 5.09275 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 74.85 97.51 113.01 141.73 165.33 (Kelvin) 180.00 183.74 218.03 256.07 258.59 285.17 313.96 446.48 453.29 510.85 616.91 810.01 Zero-point correction= 0.008116 (Hartree/Particle) Thermal correction to Energy= 0.020723 Thermal correction to Enthalpy= 0.021667 Thermal correction to Gibbs Free Energy= -0.035245 Sum of electronic and zero-point Energies= -2352.377620 Sum of electronic and thermal Energies= -2352.365013 Sum of electronic and thermal Enthalpies= -2352.364068 Sum of electronic and thermal Free Energies= -2352.420981 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 13.004 36.288 119.783 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 34.088 Vibrational 11.227 30.327 42.229 Vibration 1 0.596 1.977 4.739 Vibration 2 0.598 1.970 4.217 Vibration 3 0.600 1.964 3.927 Vibration 4 0.604 1.950 3.484 Vibration 5 0.608 1.937 3.184 Vibration 6 0.610 1.928 3.020 Vibration 7 0.611 1.925 2.980 Vibration 8 0.619 1.901 2.653 Vibration 9 0.628 1.869 2.350 Vibration 10 0.629 1.867 2.331 Vibration 11 0.637 1.842 2.150 Vibration 12 0.646 1.813 1.974 Vibration 13 0.699 1.654 1.361 Vibration 14 0.702 1.645 1.336 Vibration 15 0.731 1.565 1.144 Vibration 16 0.790 1.408 0.863 Vibration 17 0.919 1.111 0.518 Q Log10(Q) Ln(Q) Total Bot 0.162839D+17 16.211758 37.328952 Total V=0 0.880577D+20 19.944767 45.924524 Vib (Bot) 0.999433D+01 0.999754 2.302018 Vib (Bot) 1 0.397278D+01 0.599095 1.379466 Vib (Bot) 2 0.304408D+01 0.483456 1.113200 Vib (Bot) 3 0.262258D+01 0.418729 0.964160 Vib (Bot) 4 0.208395D+01 0.318887 0.734264 Vib (Bot) 5 0.178043D+01 0.250525 0.576855 Vib (Bot) 6 0.163150D+01 0.212588 0.489502 Vib (Bot) 7 0.159728D+01 0.203382 0.468304 Vib (Bot) 8 0.133746D+01 0.126280 0.290771 Vib (Bot) 9 0.112930D+01 0.052808 0.121596 Vib (Bot) 10 0.111764D+01 0.048303 0.111221 Vib (Bot) 11 0.100670D+01 0.002898 0.006674 Vib (Bot) 12 0.907139D+00 -0.042326 -0.097460 Vib (Bot) 13 0.609228D+00 -0.215220 -0.495562 Vib (Bot) 14 0.598422D+00 -0.222992 -0.513458 Vib (Bot) 15 0.517916D+00 -0.285741 -0.657942 Vib (Bot) 16 0.406750D+00 -0.390673 -0.899557 Vib (Bot) 17 0.275267D+00 -0.560246 -1.290014 Vib (V=0) 0.540460D+05 4.732763 10.897591 Vib (V=0) 1 0.450412D+01 0.653610 1.504993 Vib (V=0) 2 0.358487D+01 0.554474 1.276723 Vib (V=0) 3 0.316982D+01 0.501035 1.153675 Vib (V=0) 4 0.264309D+01 0.422112 0.971949 Vib (V=0) 5 0.234931D+01 0.370939 0.854120 Vib (V=0) 6 0.220640D+01 0.343684 0.791362 Vib (V=0) 7 0.217371D+01 0.337202 0.776436 Vib (V=0) 8 0.192786D+01 0.285076 0.656412 Vib (V=0) 9 0.173504D+01 0.239308 0.551028 Vib (V=0) 10 0.172439D+01 0.236635 0.544872 Vib (V=0) 11 0.162403D+01 0.210593 0.484909 Vib (V=0) 12 0.153581D+01 0.186337 0.429057 Vib (V=0) 13 0.128814D+01 0.109962 0.253197 Vib (V=0) 14 0.127981D+01 0.107147 0.246715 Vib (V=0) 15 0.121989D+01 0.086320 0.198758 Vib (V=0) 16 0.114455D+01 0.058635 0.135012 Vib (V=0) 17 0.107076D+01 0.029694 0.068373 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.628545D+07 6.798336 15.653748 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.003688187 0.008878667 0.000000000 2 17 -0.002524820 -0.002637093 0.000000000 3 13 -0.010156983 -0.019200265 0.000000000 4 17 -0.001126410 0.000190866 0.034930870 5 17 -0.001126410 0.000190866 -0.034930870 6 35 -0.013775589 0.021691772 0.000000000 7 35 0.012714958 0.023024521 0.000000000 8 17 0.019683443 -0.032139334 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.034930870 RMS 0.015536237 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 --- -0.00145 0.00602 0.00853 0.01003 0.01746 Eigenvalues --- 0.01922 0.02150 0.02394 0.03837 0.04015 Eigenvalues --- 0.04697 0.05541 0.06376 0.11036 0.13147 Eigenvalues --- 0.16015 0.21531 0.36002 Eigenvalue 1 is -1.45D-03 should be greater than 0.000000 Eigenvector: Z3 Z1 X5 X4 Z2 1 0.57718 -0.50237 0.43849 -0.43849 -0.11838 Z7 Z6 Y5 Y4 Z4 1 -0.08379 0.04824 -0.04165 0.04165 0.03937 Quadratic step=1.338D+00 exceeds max=3.000D-01 adjusted using Lamda=-1.720D-01. Angle between NR and scaled steps= 29.51 degrees. Angle between quadratic step and forces= 11.40 degrees. ClnCor: largest displacement from symmetrization is 6.52D-11 for atom 5. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 1.26D-15 for atom 8. TrRot= 0.001223 -0.008186 0.000000 0.000172 0.000000 0.000172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.27626 -0.00369 0.00000 0.01166 0.01256 -3.26369 Y1 0.88854 0.00888 0.00000 0.02993 0.02062 0.90916 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 5.14125 -0.00252 0.00000 -0.02195 -0.02226 5.11899 Y2 4.48371 -0.00264 0.00000 -0.02350 -0.02993 4.45379 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 3.27310 -0.01016 0.00000 -0.05285 -0.05195 3.22115 Y3 0.99663 -0.01920 0.00000 -0.03693 -0.04401 0.95261 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -0.00158 -0.00113 0.00000 -0.00706 -0.00617 -0.00774 Y4 0.94258 0.00019 0.00000 0.00894 0.00075 0.94333 Z4 -3.37608 0.03493 0.00000 0.14691 0.14691 -3.22917 X5 -0.00158 -0.00113 0.00000 -0.00706 -0.00617 -0.00774 Y5 0.94258 0.00019 0.00000 0.00894 0.00075 0.94333 Z5 3.37608 -0.03493 0.00000 -0.14691 -0.14691 3.22917 X6 5.53614 -0.01378 0.00000 -0.05732 -0.05512 5.48101 Y6 -2.91195 0.02169 0.00000 0.08270 0.07639 -2.83555 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 -5.40908 0.01271 0.00000 0.05101 0.05326 -5.35582 Y7 -3.09259 0.02302 0.00000 0.10266 0.09264 -2.99995 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 -5.39726 0.01968 0.00000 0.07614 0.07584 -5.32142 Y8 4.55180 -0.03214 0.00000 -0.10719 -0.11721 4.43460 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.034931 0.000450 NO RMS Force 0.015536 0.000300 NO Maximum Displacement 0.146912 0.001800 NO RMS Displacement 0.061113 0.001200 NO Predicted change in Energy=-1.896285D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-LAP69|Freq|RB3LYP|Gen|Al2Br2Cl4|SS2510|19-N ov-2013|0||# freq b3lyp/gen geom=connectivity gfinput pseudo=read||C2v freq||0,1|Al,-1.73372137,0.47019351,0.|Cl,2.72063496,2.37267906,0.|Al ,1.73205063,0.52739178,0.|Cl,-0.00083537,0.49879264,-1.78654336|Cl,-0. 00083537,0.49879264,1.78654336|Br,2.92959717,-1.54093654,0.|Br,-2.8623 6387,-1.63652576,0.|Cl,-2.8561081,2.40871047,0.||Version=EM64W-G09RevD .01|State=1-A'|HF=-2352.3857358|RMSD=5.600e-009|RMSF=1.554e-002|ZeroPo int=0.0081158|Thermal=0.0207232|Dipole=0.1492419,0.1431962,0.|DipoleDe riv=2.2879677,0.0028882,0.,0.0181222,1.8541834,0.,0.,0.,1.3641882,-0.5 730132,-0.2359448,0.,-0.3066461,-0.8441829,0.,0.,0.,-0.2942953,2.30682 68,-0.0075076,0.,-0.0009262,1.8716853,0.,0.,0.,1.3503127,-1.1903546,-0 .0039992,0.0062685,-0.0087203,-0.3464784,0.010693,-0.00084,0.0358012,- 0.7593216,-1.1903546,-0.0039992,-0.0062685,-0.0087203,-0.3464784,-0.01 0693,0.00084,-0.0358012,-0.7593216,-0.5394073,0.2024476,0.,0.2846252,- 0.6757748,0.,0.,0.,-0.292857,-0.5082597,-0.1892081,0.,-0.2713092,-0.69 22166,0.,0.,0.,-0.2853837,-0.5934052,0.2353229,0.,0.2935748,-0.8207377 ,0.,0.,0.,-0.3233215|Polar=135.012705,-1.8539926,131.9255166,0.,0.0000 001,86.5156166|PG=CS [SG(Al2Br2Cl2),X(Cl2)]|NImag=1||0.09017560,-0.000 08851,0.14586284,0.,0.,0.04715509,0.00276882,0.00019239,0.,0.04576725, 0.00217471,-0.00128626,0.,0.06675084,0.13433297,0.,0.,-0.00406413,0.,0 .,0.00770965,-0.01898018,-0.00051066,0.,-0.04191991,-0.06054695,0.,0.1 0271138,-0.00027625,0.00534317,0.,-0.06236140,-0.12811008,0.,0.0357104 1,0.20792764,0.,0.,0.03202310,0.,0.,-0.00836212,0.,0.,0.03958960,-0.01 040262,-0.00027956,-0.00769190,-0.00361832,-0.00307816,-0.00452236,-0. 01005686,0.00014695,0.00815395,0.02620614,-0.00043731,-0.01179333,0.00 030975,-0.00333333,-0.00008358,-0.00230539,0.00048606,-0.01171743,0.00 049987,0.00059960,0.02115751,0.00356121,0.00027289,-0.02254319,-0.0020 0784,-0.00060188,0.00075130,-0.00350339,-0.00002172,-0.02226529,0.0004 2014,-0.00002429,0.05159725,-0.01040262,-0.00027956,0.00769190,-0.0036 1832,-0.00307816,0.00452236,-0.01005686,0.00014695,-0.00815395,0.00664 863,0.00005493,0.00010211,0.02620614,-0.00043731,-0.01179333,-0.000309 75,-0.00333333,-0.00008358,0.00230539,0.00048606,-0.01171743,-0.000499 87,0.00005493,0.00242090,0.00016866,0.00059960,0.02115751,-0.00356121, -0.00027289,-0.02254319,0.00200784,0.00060188,0.00075130,0.00350339,0. 00002172,-0.02226529,-0.00010211,-0.00016866,-0.00978933,-0.00042014,0 .00002429,0.05159725,0.00232726,-0.00009179,0.,0.00167514,-0.00142192, 0.,-0.02656373,0.02659746,0.,-0.00300972,0.00253456,-0.00147212,-0.003 00972,0.00253456,0.00147212,0.02948221,-0.00195255,-0.00106728,0.,0.00 209062,-0.00554864,0.,0.02436542,-0.05942746,0.,0.00249623,0.00002890, 0.00027667,0.00249623,0.00002890,-0.00027667,-0.03020653,0.06538654,0. ,0.,-0.00332703,0.,0.,0.00226299,0.,0.,-0.01166621,-0.00370406,0.00169 687,0.00067890,0.00370406,-0.00169687,0.00067890,0.,0.,0.01058606,-0.0 2501111,-0.02550835,0.,-0.00045629,-0.00040233,0.,0.00223961,0.0001965 3,0.,-0.00274379,-0.00263381,0.00141507,-0.00274379,-0.00263381,-0.001 41507,-0.00044346,0.00030164,0.,0.02772279,-0.02387087,-0.06110706,0., -0.00043056,-0.00005459,0.,0.00204027,-0.00099664,0.,-0.00245699,-0.00 013368,0.00022868,-0.00245699,-0.00013368,-0.00022868,-0.00033318,0.00 063427,0.,0.02902567,0.06621168,0.,0.,-0.01151420,0.,0.,0.00047637,0., 0.,-0.00334091,0.00363860,0.00181472,0.00068816,-0.00363860,-0.0018147 2,0.00068816,0.,0.,0.00035337,0.,0.,0.01068110,-0.03047516,0.02656603, 0.,-0.00059835,-0.00039801,0.,0.00262655,-0.00016065,0.,-0.00302346,0. 00272931,0.00148482,-0.00302346,0.00272931,-0.00148482,-0.00045798,0.0 0040894,0.,0.00143605,-0.00151735,0.,0.03351582,0.02488808,-0.06415875 ,0.,0.00042477,0.00083375,0.,-0.00203060,-0.00130178,0.,0.00251701,0.0 0012071,-0.00029899,0.00251701,0.00012071,0.00029899,0.00038684,-0.000 03522,0.,0.00165446,-0.00442030,0.,-0.03035757,0.06884086,0.,0.,-0.015 18643,0.,0.,0.00047464,0.,0.,-0.00371287,0.00380774,-0.00182287,0.0008 8220,-0.00380774,0.00182287,0.00088220,0.,0.,0.00043302,0.,0.,0.001967 95,0.,0.,0.01425929||0.00368819,-0.00887867,0.,0.00252482,0.00263709,0 .,0.01015698,0.01920027,0.,0.00112641,-0.00019087,-0.03493087,0.001126 41,-0.00019087,0.03493087,0.01377559,-0.02169177,0.,-0.01271496,-0.023 02452,0.,-0.01968344,0.03213933,0.|||@ SIGN SEEN IN A RESTAURANT- WE RESERVE THE RIGHT TO SERVE REFUSE TO ANYONE. Job cpu time: 0 days 0 hours 1 minutes 22.0 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 19 12:23:25 2013.