Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8676. 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 02-May-2019 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\jc8717\Desktop\2ndyearlabs\PROJECT\jaume_cos_br_trans_ Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/gen pop=(nbo,full) geom=connectivity gfinput integral=gri d=ultrafine 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=-5,75=-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=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ----------- TRANS FINAL ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0. 1.6713 0. Al 0. -1.6713 0. Cl 0. 0. 1.62043 Cl 0. 0. -1.62043 Cl 1.86425 2.64888 0. Cl -1.86425 -2.64888 0. Br -1.96759 2.79583 0. Br 1.96759 -2.79583 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 0.000000 1.671304 0.000000 2 13 0 0.000000 -1.671304 0.000000 3 17 0 0.000000 0.000000 1.620426 4 17 0 0.000000 0.000000 -1.620426 5 17 0 1.864245 2.648878 0.000000 6 17 0 -1.864245 -2.648878 0.000000 7 35 0 -1.967594 2.795829 0.000000 8 35 0 1.967594 -2.795829 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.342608 0.000000 3 Cl 2.327883 2.327883 0.000000 4 Cl 2.327883 2.327883 3.240852 0.000000 5 Cl 2.105008 4.705250 3.621843 3.621843 0.000000 6 Cl 4.705250 2.105008 3.621843 3.621843 6.478260 7 Br 2.266271 4.881260 3.783367 3.783367 3.834656 8 Br 4.881260 2.266271 3.783367 3.783367 5.445688 6 7 8 6 Cl 0.000000 7 Br 5.445688 0.000000 8 Br 3.834656 6.837569 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.671304 0.000000 2 13 0 0.000000 -1.671304 0.000000 3 17 0 0.000000 0.000000 1.620426 4 17 0 0.000000 0.000000 -1.620426 5 17 0 1.864245 2.648878 0.000000 6 17 0 -1.864245 -2.648878 0.000000 7 35 0 -1.967594 2.795829 0.000000 8 35 0 1.967594 -2.795829 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6182080 0.2217433 0.1851663 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 7 D and up 1 94.8130000 -10.00000000 0.00000000 2 165.6440000 66.27291700 0.00000000 2 30.8317000 -28.96859500 0.00000000 2 10.5841000 -12.86633700 0.00000000 2 3.7704000 -1.71021700 0.00000000 S - D 0 128.8391000 3.00000000 0.00000000 1 120.3786000 12.85285100 0.00000000 2 63.5622000 275.67239800 0.00000000 2 18.0695000 115.67771200 0.00000000 2 3.8142000 35.06060900 0.00000000 P - D 0 216.5263000 5.00000000 0.00000000 1 46.5723000 7.47948600 0.00000000 2 147.4685000 613.03200000 0.00000000 2 48.9869000 280.80068500 0.00000000 2 13.2096000 107.87882400 0.00000000 2 3.1831000 15.34395600 0.00000000 4 17 7 D and up 1 94.8130000 -10.00000000 0.00000000 2 165.6440000 66.27291700 0.00000000 2 30.8317000 -28.96859500 0.00000000 2 10.5841000 -12.86633700 0.00000000 2 3.7704000 -1.71021700 0.00000000 S - D 0 128.8391000 3.00000000 0.00000000 1 120.3786000 12.85285100 0.00000000 2 63.5622000 275.67239800 0.00000000 2 18.0695000 115.67771200 0.00000000 2 3.8142000 35.06060900 0.00000000 P - D 0 216.5263000 5.00000000 0.00000000 1 46.5723000 7.47948600 0.00000000 2 147.4685000 613.03200000 0.00000000 2 48.9869000 280.80068500 0.00000000 2 13.2096000 107.87882400 0.00000000 2 3.1831000 15.34395600 0.00000000 5 17 7 D and up 1 94.8130000 -10.00000000 0.00000000 2 165.6440000 66.27291700 0.00000000 2 30.8317000 -28.96859500 0.00000000 2 10.5841000 -12.86633700 0.00000000 2 3.7704000 -1.71021700 0.00000000 S - D 0 128.8391000 3.00000000 0.00000000 1 120.3786000 12.85285100 0.00000000 2 63.5622000 275.67239800 0.00000000 2 18.0695000 115.67771200 0.00000000 2 3.8142000 35.06060900 0.00000000 P - D 0 216.5263000 5.00000000 0.00000000 1 46.5723000 7.47948600 0.00000000 2 147.4685000 613.03200000 0.00000000 2 48.9869000 280.80068500 0.00000000 2 13.2096000 107.87882400 0.00000000 2 3.1831000 15.34395600 0.00000000 6 17 7 D and up 1 94.8130000 -10.00000000 0.00000000 2 165.6440000 66.27291700 0.00000000 2 30.8317000 -28.96859500 0.00000000 2 10.5841000 -12.86633700 0.00000000 2 3.7704000 -1.71021700 0.00000000 S - D 0 128.8391000 3.00000000 0.00000000 1 120.3786000 12.85285100 0.00000000 2 63.5622000 275.67239800 0.00000000 2 18.0695000 115.67771200 0.00000000 2 3.8142000 35.06060900 0.00000000 P - D 0 216.5263000 5.00000000 0.00000000 1 46.5723000 7.47948600 0.00000000 2 147.4685000 613.03200000 0.00000000 2 48.9869000 280.80068500 0.00000000 2 13.2096000 107.87882400 0.00000000 2 3.1831000 15.34395600 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 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 2 1.00 0.000000000000 0.2231000000D+01 -0.4900589089D+00 0.4720000000D+00 0.1254268423D+01 S 1 1.00 0.000000000000 0.1631000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.6296000000D+01 -0.6356409792D-01 0.6333000000D+00 0.1014135467D+01 P 1 1.00 0.000000000000 0.1819000000D+00 0.1000000000D+01 **** 4 0 S 2 1.00 0.000000000000 0.2231000000D+01 -0.4900589089D+00 0.4720000000D+00 0.1254268423D+01 S 1 1.00 0.000000000000 0.1631000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.6296000000D+01 -0.6356409792D-01 0.6333000000D+00 0.1014135467D+01 P 1 1.00 0.000000000000 0.1819000000D+00 0.1000000000D+01 **** 5 0 S 2 1.00 0.000000000000 0.2231000000D+01 -0.4900589089D+00 0.4720000000D+00 0.1254268423D+01 S 1 1.00 0.000000000000 0.1631000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.6296000000D+01 -0.6356409792D-01 0.6333000000D+00 0.1014135467D+01 P 1 1.00 0.000000000000 0.1819000000D+00 0.1000000000D+01 **** 6 0 S 2 1.00 0.000000000000 0.2231000000D+01 -0.4900589089D+00 0.4720000000D+00 0.1254268423D+01 S 1 1.00 0.000000000000 0.1631000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.6296000000D+01 -0.6356409792D-01 0.6333000000D+00 0.1014135467D+01 P 1 1.00 0.000000000000 0.1819000000D+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 30 symmetry adapted cartesian basis functions of AG symmetry. There are 13 symmetry adapted cartesian basis functions of BG symmetry. There are 13 symmetry adapted cartesian basis functions of AU symmetry. There are 30 symmetry adapted cartesian basis functions of BU symmetry. There are 29 symmetry adapted basis functions of AG symmetry. There are 13 symmetry adapted basis functions of BG symmetry. There are 13 symmetry adapted basis functions of AU symmetry. There are 29 symmetry adapted basis functions of BU symmetry. 84 basis functions, 176 primitive gaussians, 86 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 332.8431929831 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= 4 SFac= 4.00D+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. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 593 LenP2D= 2204. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 84 RedAO= T EigKep= 1.08D-02 NBF= 29 13 13 29 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 29 13 13 29 ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (AG) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AU) (BU) (AU) (BG) (AG) (BG) (BU) Virtual (AG) (BU) (AU) (BU) (BG) (AG) (BU) (AG) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (AU) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (BG) (AU) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (BU) (AU) (AG) (BU) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=8059200. 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) = -571.437930168 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.1101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 84 NBasis= 84 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 84 NOA= 34 NOB= 34 NVA= 50 NVB= 50 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 593 LenP2D= 2204. 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=8020500. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 1.13D-14 6.67D-09 XBig12= 1.02D+02 4.64D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 1.13D-14 6.67D-09 XBig12= 9.62D+00 8.08D-01. 15 vectors produced by pass 2 Test12= 1.13D-14 6.67D-09 XBig12= 1.26D-01 9.75D-02. 15 vectors produced by pass 3 Test12= 1.13D-14 6.67D-09 XBig12= 8.34D-04 5.97D-03. 15 vectors produced by pass 4 Test12= 1.13D-14 6.67D-09 XBig12= 2.13D-06 3.07D-04. 13 vectors produced by pass 5 Test12= 1.13D-14 6.67D-09 XBig12= 5.55D-09 1.19D-05. 5 vectors produced by pass 6 Test12= 1.13D-14 6.67D-09 XBig12= 1.27D-11 6.53D-07. 3 vectors produced by pass 7 Test12= 1.13D-14 6.67D-09 XBig12= 3.08D-14 4.20D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 96 with 15 vectors. Isotropic polarizability for W= 0.000000 95.25 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 (AG) (BU) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AU) (AG) (BU) (BG) (AU) (AG) (BG) (BU) Virtual (AG) (BU) (AU) (BU) (AG) (BG) (BU) (AG) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BU) (AG) (AU) (BU) (AG) (BG) (BU) (BG) (AG) (BU) (AU) (BG) (AU) (AG) (BU) (BU) (AG) (BG) (AG) (AU) (BU) (BG) (AG) (BU) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (AU) (AG) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -56.17288 -56.17286 -4.26257 -4.26256 -2.81636 Alpha occ. eigenvalues -- -2.81635 -2.81575 -2.81574 -2.81395 -2.81394 Alpha occ. eigenvalues -- -0.91081 -0.88473 -0.83824 -0.83630 -0.78786 Alpha occ. eigenvalues -- -0.78689 -0.51602 -0.50283 -0.46793 -0.43572 Alpha occ. eigenvalues -- -0.43287 -0.41419 -0.40858 -0.40394 -0.39492 Alpha occ. eigenvalues -- -0.37866 -0.36177 -0.35842 -0.35509 -0.35374 Alpha occ. eigenvalues -- -0.33233 -0.32746 -0.32743 -0.32536 Alpha virt. eigenvalues -- -0.07730 -0.05375 -0.03681 0.01240 0.01794 Alpha virt. eigenvalues -- 0.02073 0.03169 0.05283 0.08764 0.13069 Alpha virt. eigenvalues -- 0.13262 0.14596 0.16051 0.17810 0.19082 Alpha virt. eigenvalues -- 0.19642 0.33057 0.37300 0.37623 0.37664 Alpha virt. eigenvalues -- 0.38068 0.46919 0.47477 0.47875 0.48641 Alpha virt. eigenvalues -- 0.49373 0.53336 0.53550 0.55607 0.57741 Alpha virt. eigenvalues -- 0.60696 0.60829 0.68670 0.69373 0.69687 Alpha virt. eigenvalues -- 0.72755 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0.00000 0.47679 56 3PY -0.00022 -0.00012 0.00000 0.00000 0.00000 57 3PZ -0.00015 -0.00002 0.00000 0.00000 0.00000 58 4PX -0.00062 -0.00009 0.00000 0.00000 0.25622 59 4PY -0.00201 -0.00129 0.00000 0.00000 0.00000 60 4PZ -0.00169 -0.00009 0.00000 0.00000 0.00000 61 6 Cl 1S -0.00004 0.00000 0.00000 0.00000 0.00000 62 2S -0.00017 0.00009 0.00000 0.00000 0.00000 63 3PX -0.00007 -0.00002 0.00000 0.00000 0.00000 64 3PY -0.00022 -0.00012 0.00000 0.00000 0.00000 65 3PZ -0.00015 -0.00002 0.00000 0.00000 0.00000 66 4PX -0.00062 -0.00009 0.00000 0.00000 0.00000 67 4PY -0.00201 -0.00129 0.00000 0.00000 0.00000 68 4PZ -0.00169 -0.00009 0.00000 0.00000 0.00000 69 7 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S -0.00010 0.00003 0.00001 0.00011 -0.00003 71 3PX -0.00013 -0.00004 0.00000 -0.00012 0.00000 72 3PY -0.00031 -0.00016 0.00000 0.00001 0.00000 73 3PZ -0.00019 -0.00002 0.00000 0.00000 0.00000 74 4PX -0.00103 -0.00019 -0.00017 -0.00131 -0.00103 75 4PY -0.00226 -0.00145 0.00000 0.00007 0.00001 76 4PZ -0.00172 -0.00007 0.00000 0.00000 0.00000 77 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S -0.00010 0.00003 0.00000 0.00000 0.00000 79 3PX -0.00013 -0.00004 0.00000 0.00000 0.00000 80 3PY -0.00031 -0.00016 0.00000 0.00000 0.00000 81 3PZ -0.00019 -0.00002 0.00000 0.00000 0.00000 82 4PX -0.00103 -0.00019 0.00000 0.00000 0.00000 83 4PY -0.00226 -0.00145 0.00000 0.00000 0.00000 84 4PZ -0.00172 -0.00007 0.00000 0.00000 0.00000 56 57 58 59 60 56 3PY 0.52446 57 3PZ 0.00000 0.53667 58 4PX 0.00000 0.00000 0.34618 59 4PY 0.32254 0.00000 0.00000 0.49230 60 4PZ 0.00000 0.35137 0.00000 0.00000 0.56640 61 6 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 67 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 68 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 7 Br 1S 0.00000 0.00000 -0.00002 0.00000 0.00000 70 2S 0.00000 0.00000 -0.00058 -0.00003 0.00000 71 3PX 0.00000 0.00000 -0.00092 -0.00001 0.00000 72 3PY 0.00000 0.00000 0.00001 -0.00001 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 74 4PX -0.00001 0.00000 -0.00798 -0.00013 0.00000 75 4PY -0.00003 0.00000 0.00011 -0.00044 0.00000 76 4PZ 0.00000 -0.00006 0.00000 0.00000 -0.00096 77 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 81 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 6 Cl 1S 0.72342 62 2S 0.43169 0.37379 63 3PX 0.00000 0.00000 0.47679 64 3PY 0.00000 0.00000 0.00000 0.52446 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.53667 66 4PX 0.00000 0.00000 0.25622 0.00000 0.00000 67 4PY 0.00000 0.00000 0.00000 0.32254 0.00000 68 4PZ 0.00000 0.00000 0.00000 0.00000 0.35137 69 7 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 0.00000 0.00000 0.00000 71 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S 0.00001 0.00011 -0.00003 0.00000 0.00000 79 3PX 0.00000 -0.00012 0.00000 0.00000 0.00000 80 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 81 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 4PX -0.00017 -0.00131 -0.00103 -0.00001 0.00000 83 4PY 0.00000 0.00007 0.00001 -0.00003 0.00000 84 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 66 67 68 69 70 66 4PX 0.34618 67 4PY 0.00000 0.49230 68 4PZ 0.00000 0.00000 0.56640 69 7 Br 1S 0.00000 0.00000 0.00000 0.16381 70 2S 0.00000 0.00000 0.00000 0.31619 1.17776 71 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 8 Br 1S -0.00002 0.00000 0.00000 0.00000 0.00000 78 2S -0.00058 -0.00003 0.00000 0.00000 0.00000 79 3PX -0.00092 -0.00001 0.00000 0.00000 0.00000 80 3PY 0.00001 -0.00001 0.00000 0.00000 0.00000 81 3PZ 0.00000 0.00000 -0.00003 0.00000 0.00000 82 4PX -0.00798 -0.00013 0.00000 0.00000 0.00000 83 4PY 0.00011 -0.00044 0.00000 0.00000 0.00000 84 4PZ 0.00000 0.00000 -0.00096 0.00000 0.00000 71 72 73 74 75 71 3PX 0.49801 72 3PY 0.00000 0.55878 73 3PZ 0.00000 0.00000 0.58126 74 4PX 0.25823 0.00000 0.00000 0.29667 75 4PY 0.00000 0.32851 0.00000 0.00000 0.42288 76 4PZ 0.00000 0.00000 0.36790 0.00000 0.00000 77 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 81 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 4PZ 0.50552 77 8 Br 1S 0.00000 0.16381 78 2S 0.00000 0.31619 1.17776 79 3PX 0.00000 0.00000 0.00000 0.49801 80 3PY 0.00000 0.00000 0.00000 0.00000 0.55878 81 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 4PX 0.00000 0.00000 0.00000 0.25823 0.00000 83 4PY 0.00000 0.00000 0.00000 0.00000 0.32851 84 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 81 3PZ 0.58126 82 4PX 0.00000 0.29667 83 4PY 0.00000 0.00000 0.42288 84 4PZ 0.36790 0.00000 0.00000 0.50552 Gross orbital populations: 1 1 1 Al 1S 1.99971 2 2S 1.99542 3 2PX 1.98826 4 2PY 1.98713 5 2PZ 1.98710 6 3S 0.85894 7 3PX 0.53249 8 3PY 0.41583 9 3PZ 0.31874 10 4S -0.06702 11 4PX 0.00898 12 4PY 0.08011 13 4PZ 0.06829 14 5D 0 0.03970 15 5D+1 0.04663 16 5D-1 0.07544 17 5D+2 0.08662 18 5D-2 0.09066 19 2 Al 1S 1.99971 20 2S 1.99542 21 2PX 1.98826 22 2PY 1.98713 23 2PZ 1.98710 24 3S 0.85894 25 3PX 0.53249 26 3PY 0.41583 27 3PZ 0.31874 28 4S -0.06702 29 4PX 0.00898 30 4PY 0.08011 31 4PZ 0.06829 32 5D 0 0.03970 33 5D+1 0.04663 34 5D-1 0.07544 35 5D+2 0.08662 36 5D-2 0.09066 37 3 Cl 1S 1.16710 38 2S 0.78395 39 3PX 0.94126 40 3PY 0.83054 41 3PZ 0.86371 42 4PX 0.98079 43 4PY 0.78693 44 4PZ 0.83695 45 4 Cl 1S 1.16710 46 2S 0.78395 47 3PX 0.94126 48 3PY 0.83054 49 3PZ 0.86371 50 4PX 0.98079 51 4PY 0.78693 52 4PZ 0.83695 53 5 Cl 1S 1.16583 54 2S 0.77371 55 3PX 0.82279 56 3PY 0.88778 57 3PZ 0.90664 58 4PX 0.73335 59 4PY 0.89427 60 4PZ 0.97213 61 6 Cl 1S 1.16583 62 2S 0.77371 63 3PX 0.82279 64 3PY 0.88778 65 3PZ 0.90664 66 4PX 0.73335 67 4PY 0.89427 68 4PZ 0.97213 69 7 Br 1S 0.48122 70 2S 1.47847 71 3PX 0.86018 72 3PY 0.93835 73 3PZ 0.96975 74 4PX 0.67022 75 4PY 0.82262 76 4PZ 0.91842 77 8 Br 1S 0.48122 78 2S 1.47847 79 3PX 0.86018 80 3PY 0.93835 81 3PZ 0.96975 82 4PX 0.67022 83 4PY 0.82262 84 4PZ 0.91842 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.273100 -0.018852 0.196634 0.196634 0.433432 -0.002836 2 Al -0.018852 11.273100 0.196634 0.196634 -0.002836 0.433432 3 Cl 0.196634 0.196634 6.893309 -0.042730 -0.012083 -0.012083 4 Cl 0.196634 0.196634 -0.042730 6.893309 -0.012083 -0.012083 5 Cl 0.433432 -0.002836 -0.012083 -0.012083 6.763646 0.000000 6 Cl -0.002836 0.433432 -0.012083 -0.012083 0.000000 6.763646 7 Br 0.436225 -0.001330 -0.014224 -0.014224 -0.013554 -0.000002 8 Br -0.001330 0.436225 -0.014224 -0.014224 -0.000002 -0.013554 7 8 1 Al 0.436225 -0.001330 2 Al -0.001330 0.436225 3 Cl -0.014224 -0.014224 4 Cl -0.014224 -0.014224 5 Cl -0.013554 -0.000002 6 Cl -0.000002 -0.013554 7 Br 6.746347 -0.000002 8 Br -0.000002 6.746347 Mulliken charges: 1 1 Al 0.486992 2 Al 0.486992 3 Cl -0.191235 4 Cl -0.191235 5 Cl -0.156521 6 Cl -0.156521 7 Br -0.139237 8 Br -0.139237 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.486992 2 Al 0.486992 3 Cl -0.191235 4 Cl -0.191235 5 Cl -0.156521 6 Cl -0.156521 7 Br -0.139237 8 Br -0.139237 APT charges: 1 1 Al 1.874418 2 Al 1.874418 3 Cl -0.774123 4 Cl -0.774123 5 Cl -0.587893 6 Cl -0.587893 7 Br -0.512401 8 Br -0.512401 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.874418 2 Al 1.874418 3 Cl -0.774123 4 Cl -0.774123 5 Cl -0.587893 6 Cl -0.587893 7 Br -0.512401 8 Br -0.512401 Electronic spatial extent (au): = 1744.3349 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -112.8626 YY= -113.3394 ZZ= -103.0923 XY= -2.2240 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0978 YY= -3.5746 ZZ= 6.6724 XY= -2.2240 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1345.1139 YYYY= -3111.4521 ZZZZ= -514.6957 XXXY= 126.3712 XXXZ= 0.0000 YYYX= 126.5353 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -769.3460 XXZZ= -313.2617 YYZZ= -567.8357 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 52.1141 N-N= 3.328431929831D+02 E-N=-1.992214290250D+03 KE= 5.147599074685D+02 Symmetry AG KE= 2.310497743596D+02 Symmetry BG KE= 2.623448144948D+01 Symmetry AU KE= 2.567537680025D+01 Symmetry BU KE= 2.318002748591D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -56.172875 79.222973 2 (BU)--O -56.172859 79.225023 3 (AG)--O -4.262567 10.836543 4 (BU)--O -4.262561 10.838174 5 (BG)--O -2.816356 9.814010 6 (AU)--O -2.816347 9.815225 7 (AG)--O -2.815748 9.805066 8 (BU)--O -2.815736 9.804691 9 (AG)--O -2.813950 9.802006 10 (BU)--O -2.813942 9.803264 11 (AG)--O -0.910810 0.545681 12 (AU)--O -0.884726 0.574333 13 (BU)--O -0.838245 0.585739 14 (AG)--O -0.836305 0.587829 15 (BU)--O -0.787865 0.495772 16 (AG)--O -0.786894 0.497135 17 (BU)--O -0.516018 0.961854 18 (AG)--O -0.502831 0.904611 19 (BG)--O -0.467930 0.878331 20 (BU)--O -0.435721 0.814823 21 (AG)--O -0.432875 0.948858 22 (BU)--O -0.414189 0.942900 23 (AU)--O -0.408583 0.959596 24 (BG)--O -0.403940 0.864449 25 (AG)--O -0.394925 0.874062 26 (BU)--O -0.378658 0.884712 27 (AU)--O -0.361767 0.830905 28 (AG)--O -0.358417 0.816758 29 (BU)--O -0.355086 0.841938 30 (BG)--O -0.353740 0.879698 31 (AU)--O -0.332331 0.657628 32 (AG)--O -0.327465 0.683366 33 (BG)--O -0.327433 0.680752 34 (BU)--O -0.325357 0.701247 35 (AG)--V -0.077301 1.320903 36 (BU)--V -0.053747 1.721575 37 (AU)--V -0.036813 1.011417 38 (BU)--V 0.012397 0.906768 39 (AG)--V 0.017940 0.973671 40 (BG)--V 0.020735 1.084073 41 (BU)--V 0.031693 0.806415 42 (AG)--V 0.052832 0.913998 43 (AG)--V 0.087644 0.863188 44 (BU)--V 0.130686 1.253431 45 (BG)--V 0.132625 1.054915 46 (AU)--V 0.145958 1.035419 47 (BU)--V 0.160514 1.386057 48 (AG)--V 0.178101 1.284445 49 (AG)--V 0.190817 1.303429 50 (BU)--V 0.196422 0.667351 51 (AG)--V 0.330567 1.202431 52 (AU)--V 0.373002 1.238793 53 (BU)--V 0.376232 1.066130 54 (AG)--V 0.376638 1.073605 55 (BG)--V 0.380681 1.320201 56 (BU)--V 0.469194 1.226110 57 (BG)--V 0.474768 1.356126 58 (AG)--V 0.478748 1.377829 59 (BU)--V 0.486412 1.397142 60 (AU)--V 0.493732 1.408157 61 (BG)--V 0.533355 1.219184 62 (AU)--V 0.535505 1.239289 63 (AG)--V 0.556066 1.253239 64 (BU)--V 0.577415 1.254954 65 (BU)--V 0.606961 1.558615 66 (AG)--V 0.608287 1.507010 67 (BG)--V 0.686704 1.609861 68 (AG)--V 0.693732 1.675292 69 (AU)--V 0.696873 1.656387 70 (BU)--V 0.727553 1.763349 71 (BG)--V 0.736731 1.710660 72 (AG)--V 0.741245 1.768162 73 (BU)--V 0.780581 1.721480 74 (BU)--V 0.796830 1.793379 75 (AG)--V 0.797033 1.763267 76 (AU)--V 0.831458 1.756673 77 (BG)--V 0.838687 1.744161 78 (BU)--V 0.927497 1.843433 79 (AG)--V 8.423868 3.005987 80 (BU)--V 8.441360 3.012032 81 (AU)--V 8.560489 3.085033 82 (AG)--V 11.123667 3.736966 83 (BU)--V 19.123009 4.357720 84 (AG)--V 19.366405 4.378038 Total kinetic energy from orbitals= 5.147599074685D+02 Exact polarizability: 109.919 -9.715 108.949 0.000 0.000 66.891 Approx polarizability: 153.593 -12.508 124.004 0.000 0.000 89.474 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: TRANS FINAL Storage needed: 21588 in NPA, 28558 in NBO ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Al 1 S Cor( 1S) 2.00000 -55.53481 2 Al 1 S Cor( 2S) 1.99951 -4.86916 3 Al 1 S Val( 3S) 0.66176 -0.23556 4 Al 1 S Ryd( 4S) 0.00161 0.22310 5 Al 1 px Cor( 2p) 1.99996 -2.81007 6 Al 1 px Val( 3p) 0.35598 0.04158 7 Al 1 px Ryd( 4p) 0.01138 0.25612 8 Al 1 py Cor( 2p) 1.99992 -2.81291 9 Al 1 py Val( 3p) 0.32454 -0.01747 10 Al 1 py Ryd( 4p) 0.00623 0.21711 11 Al 1 pz Cor( 2p) 1.99992 -2.81450 12 Al 1 pz Val( 3p) 0.30371 -0.05724 13 Al 1 pz Ryd( 4p) 0.00366 0.16767 14 Al 1 dxy Ryd( 3d) 0.01543 0.54836 15 Al 1 dxz Ryd( 3d) 0.00896 0.40648 16 Al 1 dyz Ryd( 3d) 0.00960 0.66082 17 Al 1 dx2y2 Ryd( 3d) 0.01488 0.53670 18 Al 1 dz2 Ryd( 3d) 0.00570 0.49773 19 Al 2 S Cor( 1S) 2.00000 -55.53481 20 Al 2 S Cor( 2S) 1.99951 -4.86916 21 Al 2 S Val( 3S) 0.66176 -0.23556 22 Al 2 S Ryd( 4S) 0.00161 0.22310 23 Al 2 px Cor( 2p) 1.99996 -2.81007 24 Al 2 px Val( 3p) 0.35598 0.04158 25 Al 2 px Ryd( 4p) 0.01138 0.25612 26 Al 2 py Cor( 2p) 1.99992 -2.81291 27 Al 2 py Val( 3p) 0.32454 -0.01747 28 Al 2 py Ryd( 4p) 0.00623 0.21711 29 Al 2 pz Cor( 2p) 1.99992 -2.81450 30 Al 2 pz Val( 3p) 0.30371 -0.05724 31 Al 2 pz Ryd( 4p) 0.00366 0.16767 32 Al 2 dxy Ryd( 3d) 0.01543 0.54836 33 Al 2 dxz Ryd( 3d) 0.00896 0.40648 34 Al 2 dyz Ryd( 3d) 0.00960 0.66082 35 Al 2 dx2y2 Ryd( 3d) 0.01488 0.53670 36 Al 2 dz2 Ryd( 3d) 0.00570 0.49773 37 Cl 3 S Val( 3S) 1.86816 -0.81035 38 Cl 3 S Ryd( 4S) 0.00086 8.85654 39 Cl 3 px Val( 3p) 1.94936 -0.39422 40 Cl 3 px Ryd( 4p) 0.00017 0.73076 41 Cl 3 py Val( 3p) 1.76341 -0.41550 42 Cl 3 py Ryd( 4p) 0.00014 0.86979 43 Cl 3 pz Val( 3p) 1.84945 -0.41650 44 Cl 3 pz Ryd( 4p) 0.00018 1.02762 45 Cl 4 S Val( 3S) 1.86816 -0.81035 46 Cl 4 S Ryd( 4S) 0.00086 8.85654 47 Cl 4 px Val( 3p) 1.94936 -0.39422 48 Cl 4 px Ryd( 4p) 0.00017 0.73076 49 Cl 4 py Val( 3p) 1.76341 -0.41550 50 Cl 4 py Ryd( 4p) 0.00014 0.86979 51 Cl 4 pz Val( 3p) 1.84945 -0.41650 52 Cl 4 pz Ryd( 4p) 0.00018 1.02762 53 Cl 5 S Val( 3S) 1.88781 -0.75878 54 Cl 5 S Ryd( 4S) 0.00032 8.15918 55 Cl 5 px Val( 3p) 1.77873 -0.36639 56 Cl 5 px Ryd( 4p) 0.00061 0.87657 57 Cl 5 py Val( 3p) 1.88260 -0.34788 58 Cl 5 py Ryd( 4p) 0.00025 0.86079 59 Cl 5 pz Val( 3p) 1.91706 -0.34332 60 Cl 5 pz Ryd( 4p) 0.00023 0.73405 61 Cl 6 S Val( 3S) 1.88781 -0.75878 62 Cl 6 S Ryd( 4S) 0.00032 8.15918 63 Cl 6 px Val( 3p) 1.77873 -0.36639 64 Cl 6 px Ryd( 4p) 0.00061 0.87657 65 Cl 6 py Val( 3p) 1.88260 -0.34788 66 Cl 6 py Ryd( 4p) 0.00025 0.86079 67 Cl 6 pz Val( 3p) 1.91706 -0.34332 68 Cl 6 pz Ryd( 4p) 0.00023 0.73405 69 Br 7 S Val( 4S) 1.88896 -0.71650 70 Br 7 S Ryd( 5S) 0.00009 18.91591 71 Br 7 px Val( 4p) 1.71937 -0.33296 72 Br 7 px Ryd( 5p) 0.00096 0.57355 73 Br 7 py Val( 4p) 1.85251 -0.32087 74 Br 7 py Ryd( 5p) 0.00042 0.60422 75 Br 7 pz Val( 4p) 1.91520 -0.31748 76 Br 7 pz Ryd( 5p) 0.00038 0.54618 77 Br 8 S Val( 4S) 1.88896 -0.71650 78 Br 8 S Ryd( 5S) 0.00009 18.91591 79 Br 8 px Val( 4p) 1.71937 -0.33296 80 Br 8 px Ryd( 5p) 0.00096 0.57355 81 Br 8 py Val( 4p) 1.85251 -0.32087 82 Br 8 py Ryd( 5p) 0.00042 0.60422 83 Br 8 pz Val( 4p) 1.91520 -0.31748 84 Br 8 pz Ryd( 5p) 0.00038 0.54618 [ 96 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Al 1 1.27725 9.99931 1.64600 0.07744 11.72275 Al 2 1.27725 9.99931 1.64600 0.07744 11.72275 Cl 3 -0.43175 10.00000 7.43039 0.00136 17.43175 Cl 4 -0.43175 10.00000 7.43039 0.00136 17.43175 Cl 5 -0.46762 10.00000 7.46620 0.00142 17.46762 Cl 6 -0.46762 10.00000 7.46620 0.00142 17.46762 Br 7 -0.37788 28.00000 7.37604 0.00185 35.37788 Br 8 -0.37788 28.00000 7.37604 0.00185 35.37788 ======================================================================= * Total * 0.00000 115.99862 47.83725 0.16413 164.00000 Natural Population -------------------------------------------------------- Effective Core 96.00000 Core 19.99862 ( 99.9931% of 20) Valence 47.83725 ( 99.6609% of 48) Natural Minimal Basis 163.83587 ( 99.8999% of 164) Natural Rydberg Basis 0.16413 ( 0.1001% of 164) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.66)3p( 0.98)3d( 0.05)4p( 0.02) Al 2 [core]3S( 0.66)3p( 0.98)3d( 0.05)4p( 0.02) Cl 3 [core]3S( 1.87)3p( 5.56) Cl 4 [core]3S( 1.87)3p( 5.56) Cl 5 [core]3S( 1.89)3p( 5.58) Cl 6 [core]3S( 1.89)3p( 5.58) Br 7 [core]4S( 1.89)4p( 5.49) Br 8 [core]4S( 1.89)4p( 5.49) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 162.87283 1.12717 10 8 0 16 0 4 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 96.00000 Core 19.99861 ( 99.993% of 20) Valence Lewis 46.87421 ( 97.655% of 48) ================== ============================ Total Lewis 162.87283 ( 99.313% of 164) ----------------------------------------------------- Valence non-Lewis 0.93574 ( 0.571% of 164) Rydberg non-Lewis 0.19143 ( 0.117% of 164) ================== ============================ Total non-Lewis 1.12717 ( 0.687% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96565) BD ( 1)Al 1 -Cl 3 ( 11.81%) 0.3436*Al 1 s( 19.67%)p 3.93( 77.24%)d 0.16( 3.09%) 0.0000 -0.0010 0.4428 0.0259 0.0000 -0.0045 0.0032 0.0003 -0.5418 -0.0190 0.0002 0.6906 0.0395 0.0004 -0.0017 -0.1468 -0.0849 0.0461 ( 88.19%) 0.9391*Cl 3 s( 23.17%)p 3.32( 76.83%) 0.4813 0.0073 -0.0007 0.0002 0.7071 -0.0005 -0.5179 -0.0012 2. (1.96565) BD ( 1)Al 1 -Cl 4 ( 11.81%) 0.3436*Al 1 s( 19.67%)p 3.93( 77.24%)d 0.16( 3.09%) 0.0000 -0.0010 0.4428 0.0259 0.0000 -0.0045 0.0032 0.0003 -0.5418 -0.0190 -0.0002 -0.6906 -0.0395 0.0004 0.0017 0.1468 -0.0849 0.0461 ( 88.19%) 0.9391*Cl 4 s( 23.17%)p 3.32( 76.83%) 0.4813 0.0073 -0.0007 0.0002 0.7071 -0.0005 0.5179 0.0012 3. (1.97278) BD ( 1)Al 1 -Cl 5 ( 17.38%) 0.4169*Al 1 s( 30.05%)p 2.22( 66.85%)d 0.10( 3.10%) 0.0000 0.0001 -0.5480 0.0135 0.0000 -0.6992 -0.0559 0.0000 -0.4194 -0.0239 0.0000 0.0000 0.0000 -0.1265 0.0000 0.0000 -0.0970 0.0750 ( 82.62%) 0.9090*Cl 5 s( 27.47%)p 2.64( 72.53%) -0.5240 -0.0084 0.7507 0.0176 0.4018 0.0074 0.0000 0.0000 4. (1.96566) BD ( 1)Al 1 -Br 7 ( 21.48%) 0.4634*Al 1 s( 30.54%)p 2.18( 66.72%)d 0.09( 2.75%) 0.0000 -0.0001 0.5524 -0.0161 0.0000 -0.6861 -0.0697 0.0001 0.4360 0.0381 0.0000 0.0000 0.0000 -0.1269 0.0000 0.0000 0.0815 -0.0685 ( 78.52%) 0.8861*Br 7 s( 21.30%)p 3.69( 78.70%) 0.4615 -0.0034 0.7651 0.0236 -0.4483 -0.0116 0.0000 0.0000 5. (1.96565) BD ( 1)Al 2 -Cl 3 ( 11.81%) 0.3436*Al 2 s( 19.67%)p 3.93( 77.24%)d 0.16( 3.09%) 0.0000 0.0010 -0.4428 -0.0259 0.0000 -0.0045 0.0032 0.0003 -0.5418 -0.0190 -0.0002 -0.6906 -0.0395 -0.0004 -0.0017 -0.1468 0.0849 -0.0461 ( 88.19%) 0.9391*Cl 3 s( 23.17%)p 3.32( 76.83%) -0.4813 -0.0073 -0.0007 0.0002 0.7071 -0.0005 0.5179 0.0012 6. (1.96565) BD ( 1)Al 2 -Cl 4 ( 11.81%) 0.3436*Al 2 s( 19.67%)p 3.93( 77.24%)d 0.16( 3.09%) 0.0000 0.0010 -0.4428 -0.0259 0.0000 -0.0045 0.0032 0.0003 -0.5418 -0.0190 0.0002 0.6906 0.0395 -0.0004 0.0017 0.1468 0.0849 -0.0461 ( 88.19%) 0.9391*Cl 4 s( 23.17%)p 3.32( 76.83%) -0.4813 -0.0073 -0.0007 0.0002 0.7071 -0.0005 -0.5179 -0.0012 7. (1.97278) BD ( 1)Al 2 -Cl 6 ( 17.38%) 0.4169*Al 2 s( 30.05%)p 2.22( 66.85%)d 0.10( 3.10%) 0.0000 -0.0001 0.5480 -0.0135 0.0000 -0.6992 -0.0559 0.0000 -0.4194 -0.0239 0.0000 0.0000 0.0000 0.1265 0.0000 0.0000 0.0970 -0.0750 ( 82.62%) 0.9090*Cl 6 s( 27.47%)p 2.64( 72.53%) 0.5240 0.0084 0.7507 0.0176 0.4018 0.0074 0.0000 0.0000 8. (1.96566) BD ( 1)Al 2 -Br 8 ( 21.48%) 0.4634*Al 2 s( 30.54%)p 2.18( 66.72%)d 0.09( 2.75%) 0.0000 0.0001 -0.5524 0.0161 0.0000 -0.6861 -0.0697 0.0001 0.4360 0.0381 0.0000 0.0000 0.0000 0.1269 0.0000 0.0000 -0.0815 0.0685 ( 78.52%) 0.8861*Br 8 s( 21.30%)p 3.69( 78.70%) -0.4615 0.0034 0.7651 0.0236 -0.4483 -0.0116 0.0000 0.0000 9. (2.00000) CR ( 1)Al 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99951) CR ( 2)Al 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0001 11. (1.99996) CR ( 3)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99992) CR ( 4)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99991) CR ( 5)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 14. (2.00000) CR ( 1)Al 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99951) CR ( 2)Al 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0001 16. (1.99996) CR ( 3)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99992) CR ( 4)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99991) CR ( 5)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 19. (1.97894) LP ( 1)Cl 3 s( 53.67%)p 0.86( 46.33%) 0.7325 -0.0101 0.0000 0.0000 0.0000 0.0000 0.6806 -0.0006 20. (1.94936) LP ( 2)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0010 0.0009 -0.0001 0.0000 0.0000 21. (1.97894) LP ( 1)Cl 4 s( 53.67%)p 0.86( 46.33%) 0.7325 -0.0101 0.0000 0.0000 0.0000 0.0000 -0.6806 0.0006 22. (1.94936) LP ( 2)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0010 0.0009 -0.0001 0.0000 0.0000 23. (1.97984) LP ( 1)Cl 5 s( 72.52%)p 0.38( 27.48%) 0.8516 -0.0046 0.4695 0.0031 0.2332 0.0013 0.0000 0.0000 24. (1.92514) LP ( 2)Cl 5 s( 0.02%)p99.99( 99.98%) 0.0135 -0.0006 -0.4645 0.0033 0.8854 -0.0060 0.0000 0.0000 25. (1.91720) LP ( 3)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0087 26. (1.97984) LP ( 1)Cl 6 s( 72.52%)p 0.38( 27.48%) 0.8516 -0.0046 -0.4695 -0.0031 -0.2332 -0.0013 0.0000 0.0000 27. (1.92514) LP ( 2)Cl 6 s( 0.02%)p99.99( 99.98%) 0.0135 -0.0006 0.4645 -0.0033 -0.8854 0.0060 0.0000 0.0000 28. (1.91720) LP ( 3)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0087 29. (1.97806) LP ( 1)Br 7 s( 78.65%)p 0.27( 21.35%) 0.8868 0.0016 -0.4098 -0.0024 0.2134 0.0013 0.0000 0.0000 30. (1.92339) LP ( 2)Br 7 s( 0.04%)p99.99( 99.96%) 0.0205 0.0000 0.4962 -0.0045 0.8679 -0.0080 0.0000 0.0000 31. (1.91544) LP ( 3)Br 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0112 32. (1.97806) LP ( 1)Br 8 s( 78.65%)p 0.27( 21.35%) 0.8868 0.0016 0.4098 0.0024 -0.2134 -0.0013 0.0000 0.0000 33. (1.92339) LP ( 2)Br 8 s( 0.04%)p99.99( 99.96%) 0.0205 0.0000 -0.4962 0.0045 -0.8679 0.0080 0.0000 0.0000 34. (1.91544) LP ( 3)Br 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0112 35. (0.02713) RY*( 1)Al 1 s( 0.62%)p46.19( 28.83%)d99.99( 70.55%) 0.0000 0.0000 0.0374 0.0696 0.0000 -0.0681 0.2620 0.0000 0.1902 -0.4228 0.0000 0.0000 0.0000 0.2834 0.0000 0.0000 -0.7451 0.2646 36. (0.02345) RY*( 2)Al 1 s( 0.02%)p99.99( 37.01%)d99.99( 62.97%) 0.0000 0.0000 0.0121 -0.0022 0.0000 0.1832 -0.5662 0.0000 0.0746 -0.1017 0.0000 0.0000 0.0000 -0.6964 0.0000 0.0000 -0.3618 0.1179 37. (0.02126) RY*( 3)Al 1 s( 0.00%)p 1.00( 18.94%)d 4.28( 81.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2130 -0.3795 0.0000 0.0409 0.8994 0.0000 0.0000 38. (0.00898) RY*( 4)Al 1 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0083 -0.0490 0.0000 0.9967 -0.0640 0.0000 0.0000 39. (0.00464) RY*( 5)Al 1 s( 1.44%)p38.93( 55.93%)d29.68( 42.63%) 0.0000 0.0000 0.0065 0.1197 0.0000 0.0448 0.7388 0.0000 0.0078 -0.1066 0.0000 0.0000 0.0000 -0.6230 0.0000 0.0000 0.1408 0.1354 40. (0.00404) RY*( 6)Al 1 s( 12.97%)p 2.69( 34.86%)d 4.02( 52.17%) 0.0000 0.0000 0.0147 0.3599 0.0000 -0.0068 -0.2363 0.0000 0.0148 -0.5408 0.0000 0.0000 0.0000 0.1050 0.0000 0.0000 0.4879 0.5221 41. (0.00200) RY*( 7)Al 1 s( 3.39%)p10.65( 36.04%)d17.89( 60.57%) 0.0000 0.0000 -0.0220 0.1827 0.0000 0.0002 -0.0230 0.0000 -0.0602 -0.5969 0.0000 0.0000 0.0000 -0.0515 0.0000 0.0000 0.0361 -0.7757 42. (0.00190) RY*( 8)Al 1 s( 0.00%)p 1.00( 85.12%)d 0.17( 14.88%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0281 0.9222 0.0000 0.0699 0.3793 0.0000 0.0000 43. (0.00071) RY*( 9)Al 1 s( 81.63%)p 0.18( 14.97%)d 0.04( 3.39%) 0.0000 0.0000 -0.0124 0.9034 0.0000 0.0009 -0.0212 0.0000 0.0358 0.3847 0.0000 0.0000 0.0000 0.0272 0.0000 0.0000 -0.1560 -0.0941 44. (0.02713) RY*( 1)Al 2 s( 0.62%)p46.19( 28.83%)d99.99( 70.55%) 0.0000 0.0000 0.0374 0.0696 0.0000 0.0681 -0.2620 0.0000 -0.1902 0.4228 0.0000 0.0000 0.0000 0.2834 0.0000 0.0000 -0.7451 0.2646 45. (0.02345) RY*( 2)Al 2 s( 0.02%)p99.99( 37.01%)d99.99( 62.97%) 0.0000 0.0000 0.0121 -0.0022 0.0000 -0.1832 0.5662 0.0000 -0.0746 0.1017 0.0000 0.0000 0.0000 -0.6964 0.0000 0.0000 -0.3618 0.1179 46. (0.02126) RY*( 3)Al 2 s( 0.00%)p 1.00( 18.94%)d 4.28( 81.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2130 0.3795 0.0000 0.0409 0.8994 0.0000 0.0000 47. (0.00898) RY*( 4)Al 2 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0083 0.0490 0.0000 0.9967 -0.0640 0.0000 0.0000 48. (0.00464) RY*( 5)Al 2 s( 1.44%)p38.93( 55.93%)d29.68( 42.63%) 0.0000 0.0000 0.0065 0.1197 0.0000 -0.0448 -0.7388 0.0000 -0.0078 0.1066 0.0000 0.0000 0.0000 -0.6230 0.0000 0.0000 0.1408 0.1354 49. (0.00404) RY*( 6)Al 2 s( 12.97%)p 2.69( 34.86%)d 4.02( 52.17%) 0.0000 0.0000 0.0147 0.3599 0.0000 0.0068 0.2363 0.0000 -0.0148 0.5408 0.0000 0.0000 0.0000 0.1050 0.0000 0.0000 0.4879 0.5221 50. (0.00200) RY*( 7)Al 2 s( 3.39%)p10.65( 36.04%)d17.89( 60.57%) 0.0000 0.0000 -0.0220 0.1827 0.0000 -0.0002 0.0230 0.0000 0.0602 0.5969 0.0000 0.0000 0.0000 -0.0515 0.0000 0.0000 0.0361 -0.7757 51. (0.00190) RY*( 8)Al 2 s( 0.00%)p 1.00( 85.12%)d 0.17( 14.88%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0281 0.9222 0.0000 -0.0699 -0.3793 0.0000 0.0000 52. (0.00071) RY*( 9)Al 2 s( 81.63%)p 0.18( 14.97%)d 0.04( 3.39%) 0.0000 0.0000 -0.0124 0.9034 0.0000 -0.0009 0.0212 0.0000 -0.0358 -0.3847 0.0000 0.0000 0.0000 0.0272 0.0000 0.0000 -0.1560 -0.0941 53. (0.00057) RY*( 1)Cl 3 s( 69.80%)p 0.43( 30.20%) 0.0011 0.8355 0.0000 0.0000 0.0000 0.0000 0.0116 0.5494 54. (0.00018) RY*( 2)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0009 0.8858 -0.0006 -0.4641 0.0000 0.0000 55. (0.00013) RY*( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0004 0.4641 0.0005 0.8858 0.0000 0.0000 56. (0.00002) RY*( 4)Cl 3 s( 30.18%)p 2.31( 69.82%) 57. (0.00057) RY*( 1)Cl 4 s( 69.80%)p 0.43( 30.20%) 0.0011 0.8355 0.0000 0.0000 0.0000 0.0000 -0.0116 -0.5494 58. (0.00018) RY*( 2)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0009 0.8858 -0.0006 -0.4641 0.0000 0.0000 59. (0.00013) RY*( 3)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0004 0.4641 0.0005 0.8858 0.0000 0.0000 60. (0.00002) RY*( 4)Cl 4 s( 30.18%)p 2.31( 69.82%) 61. (0.00021) RY*( 1)Cl 5 s( 64.38%)p 0.55( 35.62%) 0.0039 0.8023 -0.0028 0.5289 -0.0011 0.2765 0.0000 0.0000 62. (0.00009) RY*( 2)Cl 5 s( 0.00%)p 1.00(100.00%) 63. (0.00008) RY*( 3)Cl 5 s( 0.44%)p99.99( 99.56%) 64. (0.00002) RY*( 4)Cl 5 s( 35.18%)p 1.84( 64.82%) 65. (0.00021) RY*( 1)Cl 6 s( 64.38%)p 0.55( 35.62%) 0.0039 0.8023 0.0028 -0.5289 0.0011 -0.2765 0.0000 0.0000 66. (0.00009) RY*( 2)Cl 6 s( 0.00%)p 1.00(100.00%) 67. (0.00008) RY*( 3)Cl 6 s( 0.44%)p99.99( 99.56%) 68. (0.00002) RY*( 4)Cl 6 s( 35.18%)p 1.84( 64.82%) 69. (0.00014) RY*( 1)Br 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0112 0.9999 70. (0.00007) RY*( 2)Br 7 s( 0.30%)p99.99( 99.70%) 71. (0.00008) RY*( 3)Br 7 s( 73.02%)p 0.37( 26.98%) 72. (0.00003) RY*( 4)Br 7 s( 26.69%)p 2.75( 73.31%) 73. (0.00014) RY*( 1)Br 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0112 0.9999 74. (0.00007) RY*( 2)Br 8 s( 0.30%)p99.99( 99.70%) 75. (0.00008) RY*( 3)Br 8 s( 73.02%)p 0.37( 26.98%) 76. (0.00003) RY*( 4)Br 8 s( 26.69%)p 2.75( 73.31%) 77. (0.15037) BD*( 1)Al 1 -Cl 3 ( 88.19%) 0.9391*Al 1 s( 19.67%)p 3.93( 77.24%)d 0.16( 3.09%) 0.0000 -0.0010 0.4428 0.0259 0.0000 -0.0045 0.0032 0.0003 -0.5418 -0.0190 0.0002 0.6906 0.0395 0.0004 -0.0017 -0.1468 -0.0849 0.0461 ( 11.81%) -0.3436*Cl 3 s( 23.17%)p 3.32( 76.83%) 0.4813 0.0073 -0.0007 0.0002 0.7071 -0.0005 -0.5179 -0.0012 78. (0.15037) BD*( 1)Al 1 -Cl 4 ( 88.19%) 0.9391*Al 1 s( 19.67%)p 3.93( 77.24%)d 0.16( 3.09%) 0.0000 -0.0010 0.4428 0.0259 0.0000 -0.0045 0.0032 0.0003 -0.5418 -0.0190 -0.0002 -0.6906 -0.0395 0.0004 0.0017 0.1468 -0.0849 0.0461 ( 11.81%) -0.3436*Cl 4 s( 23.17%)p 3.32( 76.83%) 0.4813 0.0073 -0.0007 0.0002 0.7071 -0.0005 0.5179 0.0012 79. (0.08714) BD*( 1)Al 1 -Cl 5 ( 82.62%) 0.9090*Al 1 s( 30.05%)p 2.22( 66.85%)d 0.10( 3.10%) 0.0000 0.0001 -0.5480 0.0135 0.0000 -0.6992 -0.0559 0.0000 -0.4194 -0.0239 0.0000 0.0000 0.0000 -0.1265 0.0000 0.0000 -0.0970 0.0750 ( 17.38%) -0.4169*Cl 5 s( 27.47%)p 2.64( 72.53%) -0.5240 -0.0084 0.7507 0.0176 0.4018 0.0074 0.0000 0.0000 80. (0.08000) BD*( 1)Al 1 -Br 7 ( 78.52%) 0.8861*Al 1 s( 30.54%)p 2.18( 66.72%)d 0.09( 2.75%) 0.0000 -0.0001 0.5524 -0.0161 0.0000 -0.6861 -0.0697 0.0001 0.4360 0.0381 0.0000 0.0000 0.0000 -0.1269 0.0000 0.0000 0.0815 -0.0685 ( 21.48%) -0.4634*Br 7 s( 21.30%)p 3.69( 78.70%) 0.4615 -0.0034 0.7651 0.0236 -0.4483 -0.0116 0.0000 0.0000 81. (0.15037) BD*( 1)Al 2 -Cl 3 ( 88.19%) 0.9391*Al 2 s( 19.67%)p 3.93( 77.24%)d 0.16( 3.09%) 0.0000 0.0010 -0.4428 -0.0259 0.0000 -0.0045 0.0032 0.0003 -0.5418 -0.0190 -0.0002 -0.6906 -0.0395 -0.0004 -0.0017 -0.1468 0.0849 -0.0461 ( 11.81%) -0.3436*Cl 3 s( 23.17%)p 3.32( 76.83%) -0.4813 -0.0073 -0.0007 0.0002 0.7071 -0.0005 0.5179 0.0012 82. (0.15037) BD*( 1)Al 2 -Cl 4 ( 88.19%) 0.9391*Al 2 s( 19.67%)p 3.93( 77.24%)d 0.16( 3.09%) 0.0000 0.0010 -0.4428 -0.0259 0.0000 -0.0045 0.0032 0.0003 -0.5418 -0.0190 0.0002 0.6906 0.0395 -0.0004 0.0017 0.1468 0.0849 -0.0461 ( 11.81%) -0.3436*Cl 4 s( 23.17%)p 3.32( 76.83%) -0.4813 -0.0073 -0.0007 0.0002 0.7071 -0.0005 -0.5179 -0.0012 83. (0.08714) BD*( 1)Al 2 -Cl 6 ( 82.62%) 0.9090*Al 2 s( 30.05%)p 2.22( 66.85%)d 0.10( 3.10%) 0.0000 -0.0001 0.5480 -0.0135 0.0000 -0.6992 -0.0559 0.0000 -0.4194 -0.0239 0.0000 0.0000 0.0000 0.1265 0.0000 0.0000 0.0970 -0.0750 ( 17.38%) -0.4169*Cl 6 s( 27.47%)p 2.64( 72.53%) 0.5240 0.0084 0.7507 0.0176 0.4018 0.0074 0.0000 0.0000 84. (0.08000) BD*( 1)Al 2 -Br 8 ( 78.52%) 0.8861*Al 2 s( 30.54%)p 2.18( 66.72%)d 0.09( 2.75%) 0.0000 0.0001 -0.5524 0.0161 0.0000 -0.6861 -0.0697 0.0001 0.4360 0.0381 0.0000 0.0000 0.0000 0.1269 0.0000 0.0000 -0.0815 0.0685 ( 21.48%) -0.4634*Br 8 s( 21.30%)p 3.69( 78.70%) -0.4615 0.0034 0.7651 0.0236 -0.4483 -0.0116 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Al 1 -Cl 3 45.9 270.0 37.5 269.9 8.4 126.3 90.0 7.8 2. BD ( 1)Al 1 -Cl 4 134.1 270.0 142.5 269.9 8.4 53.7 90.0 7.8 3. BD ( 1)Al 1 -Cl 5 90.0 27.7 90.0 30.4 2.7 -- -- -- 4. BD ( 1)Al 1 -Br 7 90.0 150.3 90.0 147.9 2.3 -- -- -- 5. BD ( 1)Al 2 -Cl 3 45.9 90.0 37.5 89.9 8.4 126.3 270.0 7.8 6. BD ( 1)Al 2 -Cl 4 134.1 90.0 142.5 89.9 8.4 53.7 270.0 7.8 7. BD ( 1)Al 2 -Cl 6 90.0 207.7 90.0 210.4 2.7 -- -- -- 8. BD ( 1)Al 2 -Br 8 90.0 330.3 90.0 327.9 2.3 -- -- -- 19. LP ( 1)Cl 3 -- -- 0.0 0.0 -- -- -- -- 20. LP ( 2)Cl 3 -- -- 90.0 0.1 -- -- -- -- 21. LP ( 1)Cl 4 -- -- 180.0 0.0 -- -- -- -- 22. LP ( 2)Cl 4 -- -- 90.0 0.1 -- -- -- -- 23. LP ( 1)Cl 5 -- -- 90.0 26.4 -- -- -- -- 24. LP ( 2)Cl 5 -- -- 90.0 117.7 -- -- -- -- 25. LP ( 3)Cl 5 -- -- 0.0 0.0 -- -- -- -- 26. LP ( 1)Cl 6 -- -- 90.0 206.4 -- -- -- -- 27. LP ( 2)Cl 6 -- -- 90.0 297.7 -- -- -- -- 28. LP ( 3)Cl 6 -- -- 0.0 0.0 -- -- -- -- 30. LP ( 2)Br 7 -- -- 90.0 60.2 -- -- -- -- 31. LP ( 3)Br 7 -- -- 0.0 0.0 -- -- -- -- 33. LP ( 2)Br 8 -- -- 90.0 240.2 -- -- -- -- 34. LP ( 3)Br 8 -- -- 0.0 0.0 -- -- -- -- 77. BD*( 1)Al 1 -Cl 3 45.9 270.0 37.5 269.9 8.4 126.3 90.0 7.8 78. BD*( 1)Al 1 -Cl 4 134.1 270.0 142.5 269.9 8.4 53.7 90.0 7.8 81. BD*( 1)Al 2 -Cl 3 45.9 90.0 37.5 89.9 8.4 126.3 270.0 7.8 82. BD*( 1)Al 2 -Cl 4 134.1 90.0 142.5 89.9 8.4 53.7 270.0 7.8 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Al 1 -Cl 3 / 44. RY*( 1)Al 2 0.53 1.11 0.022 1. BD ( 1)Al 1 -Cl 3 / 49. RY*( 6)Al 2 0.57 0.92 0.021 1. BD ( 1)Al 1 -Cl 3 / 78. BD*( 1)Al 1 -Cl 4 3.35 0.60 0.041 1. BD ( 1)Al 1 -Cl 3 / 79. BD*( 1)Al 1 -Cl 5 1.70 0.71 0.031 1. BD ( 1)Al 1 -Cl 3 / 80. BD*( 1)Al 1 -Br 7 1.39 0.69 0.028 1. BD ( 1)Al 1 -Cl 3 / 81. BD*( 1)Al 2 -Cl 3 0.68 0.60 0.019 1. BD ( 1)Al 1 -Cl 3 / 82. BD*( 1)Al 2 -Cl 4 2.32 0.60 0.034 1. BD ( 1)Al 1 -Cl 3 / 83. BD*( 1)Al 2 -Cl 6 0.57 0.71 0.018 1. BD ( 1)Al 1 -Cl 3 / 84. BD*( 1)Al 2 -Br 8 0.65 0.69 0.019 2. BD ( 1)Al 1 -Cl 4 / 44. RY*( 1)Al 2 0.53 1.11 0.022 2. BD ( 1)Al 1 -Cl 4 / 49. RY*( 6)Al 2 0.57 0.92 0.021 2. BD ( 1)Al 1 -Cl 4 / 77. BD*( 1)Al 1 -Cl 3 3.35 0.60 0.041 2. BD ( 1)Al 1 -Cl 4 / 79. BD*( 1)Al 1 -Cl 5 1.70 0.71 0.031 2. BD ( 1)Al 1 -Cl 4 / 80. BD*( 1)Al 1 -Br 7 1.39 0.69 0.028 2. BD ( 1)Al 1 -Cl 4 / 81. BD*( 1)Al 2 -Cl 3 2.32 0.60 0.034 2. BD ( 1)Al 1 -Cl 4 / 82. BD*( 1)Al 2 -Cl 4 0.68 0.60 0.019 2. BD ( 1)Al 1 -Cl 4 / 83. BD*( 1)Al 2 -Cl 6 0.57 0.71 0.018 2. BD ( 1)Al 1 -Cl 4 / 84. BD*( 1)Al 2 -Br 8 0.65 0.69 0.019 3. BD ( 1)Al 1 -Cl 5 / 77. BD*( 1)Al 1 -Cl 3 2.65 0.63 0.038 3. BD ( 1)Al 1 -Cl 5 / 78. BD*( 1)Al 1 -Cl 4 2.65 0.63 0.038 3. BD ( 1)Al 1 -Cl 5 / 80. BD*( 1)Al 1 -Br 7 1.52 0.71 0.030 4. BD ( 1)Al 1 -Br 7 / 77. BD*( 1)Al 1 -Cl 3 2.97 0.56 0.038 4. BD ( 1)Al 1 -Br 7 / 78. BD*( 1)Al 1 -Cl 4 2.97 0.56 0.038 4. BD ( 1)Al 1 -Br 7 / 79. BD*( 1)Al 1 -Cl 5 2.30 0.67 0.036 5. BD ( 1)Al 2 -Cl 3 / 35. RY*( 1)Al 1 0.53 1.11 0.022 5. BD ( 1)Al 2 -Cl 3 / 40. RY*( 6)Al 1 0.57 0.92 0.021 5. BD ( 1)Al 2 -Cl 3 / 77. BD*( 1)Al 1 -Cl 3 0.68 0.60 0.019 5. BD ( 1)Al 2 -Cl 3 / 78. BD*( 1)Al 1 -Cl 4 2.32 0.60 0.034 5. BD ( 1)Al 2 -Cl 3 / 79. BD*( 1)Al 1 -Cl 5 0.57 0.71 0.018 5. BD ( 1)Al 2 -Cl 3 / 80. BD*( 1)Al 1 -Br 7 0.65 0.69 0.019 5. BD ( 1)Al 2 -Cl 3 / 82. BD*( 1)Al 2 -Cl 4 3.35 0.60 0.041 5. BD ( 1)Al 2 -Cl 3 / 83. BD*( 1)Al 2 -Cl 6 1.70 0.71 0.031 5. BD ( 1)Al 2 -Cl 3 / 84. BD*( 1)Al 2 -Br 8 1.39 0.69 0.028 6. BD ( 1)Al 2 -Cl 4 / 35. RY*( 1)Al 1 0.53 1.11 0.022 6. BD ( 1)Al 2 -Cl 4 / 40. RY*( 6)Al 1 0.57 0.92 0.021 6. BD ( 1)Al 2 -Cl 4 / 77. BD*( 1)Al 1 -Cl 3 2.32 0.60 0.034 6. BD ( 1)Al 2 -Cl 4 / 78. BD*( 1)Al 1 -Cl 4 0.68 0.60 0.019 6. BD ( 1)Al 2 -Cl 4 / 79. BD*( 1)Al 1 -Cl 5 0.57 0.71 0.018 6. BD ( 1)Al 2 -Cl 4 / 80. BD*( 1)Al 1 -Br 7 0.65 0.69 0.019 6. BD ( 1)Al 2 -Cl 4 / 81. BD*( 1)Al 2 -Cl 3 3.35 0.60 0.041 6. BD ( 1)Al 2 -Cl 4 / 83. BD*( 1)Al 2 -Cl 6 1.70 0.71 0.031 6. BD ( 1)Al 2 -Cl 4 / 84. BD*( 1)Al 2 -Br 8 1.39 0.69 0.028 7. BD ( 1)Al 2 -Cl 6 / 81. BD*( 1)Al 2 -Cl 3 2.65 0.63 0.038 7. BD ( 1)Al 2 -Cl 6 / 82. BD*( 1)Al 2 -Cl 4 2.65 0.63 0.038 7. BD ( 1)Al 2 -Cl 6 / 84. BD*( 1)Al 2 -Br 8 1.52 0.71 0.030 8. BD ( 1)Al 2 -Br 8 / 81. BD*( 1)Al 2 -Cl 3 2.97 0.56 0.038 8. BD ( 1)Al 2 -Br 8 / 82. BD*( 1)Al 2 -Cl 4 2.97 0.56 0.038 8. BD ( 1)Al 2 -Br 8 / 83. BD*( 1)Al 2 -Cl 6 2.30 0.67 0.036 10. CR ( 2)Al 1 / 81. BD*( 1)Al 2 -Cl 3 0.85 4.87 0.060 10. CR ( 2)Al 1 / 82. BD*( 1)Al 2 -Cl 4 0.85 4.87 0.060 15. CR ( 2)Al 2 / 77. BD*( 1)Al 1 -Cl 3 0.85 4.87 0.060 15. CR ( 2)Al 2 / 78. BD*( 1)Al 1 -Cl 4 0.85 4.87 0.060 19. LP ( 1)Cl 3 / 37. RY*( 3)Al 1 1.02 1.21 0.031 19. LP ( 1)Cl 3 / 46. RY*( 3)Al 2 1.02 1.21 0.031 19. LP ( 1)Cl 3 / 53. RY*( 1)Cl 3 0.78 8.53 0.073 20. LP ( 2)Cl 3 / 36. RY*( 2)Al 1 0.95 0.93 0.027 20. LP ( 2)Cl 3 / 45. RY*( 2)Al 2 0.95 0.93 0.027 20. LP ( 2)Cl 3 / 61. RY*( 1)Cl 5 0.56 7.29 0.058 20. LP ( 2)Cl 3 / 65. RY*( 1)Cl 6 0.56 7.29 0.058 20. LP ( 2)Cl 3 / 79. BD*( 1)Al 1 -Cl 5 3.58 0.51 0.038 20. LP ( 2)Cl 3 / 80. BD*( 1)Al 1 -Br 7 3.23 0.48 0.035 20. LP ( 2)Cl 3 / 83. BD*( 1)Al 2 -Cl 6 3.58 0.51 0.038 20. LP ( 2)Cl 3 / 84. BD*( 1)Al 2 -Br 8 3.23 0.48 0.035 21. LP ( 1)Cl 4 / 37. RY*( 3)Al 1 1.02 1.21 0.031 21. LP ( 1)Cl 4 / 46. RY*( 3)Al 2 1.02 1.21 0.031 21. LP ( 1)Cl 4 / 57. RY*( 1)Cl 4 0.78 8.53 0.073 22. LP ( 2)Cl 4 / 36. RY*( 2)Al 1 0.95 0.93 0.027 22. LP ( 2)Cl 4 / 45. RY*( 2)Al 2 0.95 0.93 0.027 22. LP ( 2)Cl 4 / 61. RY*( 1)Cl 5 0.56 7.29 0.058 22. LP ( 2)Cl 4 / 65. RY*( 1)Cl 6 0.56 7.29 0.058 22. LP ( 2)Cl 4 / 79. BD*( 1)Al 1 -Cl 5 3.58 0.51 0.038 22. LP ( 2)Cl 4 / 80. BD*( 1)Al 1 -Br 7 3.23 0.48 0.035 22. LP ( 2)Cl 4 / 83. BD*( 1)Al 2 -Cl 6 3.58 0.51 0.038 22. LP ( 2)Cl 4 / 84. BD*( 1)Al 2 -Br 8 3.23 0.48 0.035 23. LP ( 1)Cl 5 / 36. RY*( 2)Al 1 2.59 1.17 0.049 23. LP ( 1)Cl 5 / 40. RY*( 6)Al 1 0.57 0.95 0.021 23. LP ( 1)Cl 5 / 61. RY*( 1)Cl 5 0.81 7.53 0.070 23. LP ( 1)Cl 5 / 64. RY*( 4)Cl 5 0.60 2.85 0.037 23. LP ( 1)Cl 5 / 80. BD*( 1)Al 1 -Br 7 1.23 0.72 0.027 24. LP ( 2)Cl 5 / 35. RY*( 1)Al 1 4.25 0.85 0.054 24. LP ( 2)Cl 5 / 71. RY*( 3)Br 7 0.77 15.16 0.098 24. LP ( 2)Cl 5 / 72. RY*( 4)Br 7 0.58 4.89 0.048 24. LP ( 2)Cl 5 / 77. BD*( 1)Al 1 -Cl 3 3.82 0.34 0.033 24. LP ( 2)Cl 5 / 78. BD*( 1)Al 1 -Cl 4 3.82 0.34 0.033 24. LP ( 2)Cl 5 / 80. BD*( 1)Al 1 -Br 7 7.32 0.43 0.050 25. LP ( 3)Cl 5 / 37. RY*( 3)Al 1 1.87 0.95 0.038 25. LP ( 3)Cl 5 / 38. RY*( 4)Al 1 1.71 0.75 0.033 25. LP ( 3)Cl 5 / 77. BD*( 1)Al 1 -Cl 3 6.87 0.35 0.044 25. LP ( 3)Cl 5 / 78. BD*( 1)Al 1 -Cl 4 6.87 0.35 0.044 26. LP ( 1)Cl 6 / 45. RY*( 2)Al 2 2.59 1.17 0.049 26. LP ( 1)Cl 6 / 49. RY*( 6)Al 2 0.57 0.95 0.021 26. LP ( 1)Cl 6 / 65. RY*( 1)Cl 6 0.81 7.53 0.070 26. LP ( 1)Cl 6 / 68. RY*( 4)Cl 6 0.60 2.85 0.037 26. LP ( 1)Cl 6 / 84. BD*( 1)Al 2 -Br 8 1.23 0.72 0.027 27. LP ( 2)Cl 6 / 44. RY*( 1)Al 2 4.25 0.85 0.054 27. LP ( 2)Cl 6 / 75. RY*( 3)Br 8 0.77 15.16 0.098 27. LP ( 2)Cl 6 / 76. RY*( 4)Br 8 0.58 4.89 0.048 27. LP ( 2)Cl 6 / 81. BD*( 1)Al 2 -Cl 3 3.82 0.34 0.033 27. LP ( 2)Cl 6 / 82. BD*( 1)Al 2 -Cl 4 3.82 0.34 0.033 27. LP ( 2)Cl 6 / 84. BD*( 1)Al 2 -Br 8 7.32 0.43 0.050 28. LP ( 3)Cl 6 / 46. RY*( 3)Al 2 1.87 0.95 0.038 28. LP ( 3)Cl 6 / 47. RY*( 4)Al 2 1.71 0.75 0.033 28. LP ( 3)Cl 6 / 81. BD*( 1)Al 2 -Cl 3 6.87 0.35 0.044 28. LP ( 3)Cl 6 / 82. BD*( 1)Al 2 -Cl 4 6.87 0.35 0.044 29. LP ( 1)Br 7 / 35. RY*( 1)Al 1 1.91 1.14 0.042 29. LP ( 1)Br 7 / 36. RY*( 2)Al 1 1.49 1.17 0.037 29. LP ( 1)Br 7 / 39. RY*( 5)Al 1 0.88 0.94 0.026 29. LP ( 1)Br 7 / 71. RY*( 3)Br 7 1.23 15.45 0.124 29. LP ( 1)Br 7 / 72. RY*( 4)Br 7 1.08 5.18 0.067 29. LP ( 1)Br 7 / 79. BD*( 1)Al 1 -Cl 5 1.18 0.75 0.027 29. LP ( 1)Br 7 / 80. BD*( 1)Al 1 -Br 7 0.54 0.72 0.018 30. LP ( 2)Br 7 / 35. RY*( 1)Al 1 1.48 0.83 0.032 30. LP ( 2)Br 7 / 36. RY*( 2)Al 1 2.38 0.85 0.041 30. LP ( 2)Br 7 / 61. RY*( 1)Cl 5 0.88 7.21 0.072 30. LP ( 2)Br 7 / 64. RY*( 4)Cl 5 0.64 2.52 0.037 30. LP ( 2)Br 7 / 77. BD*( 1)Al 1 -Cl 3 3.50 0.32 0.030 30. LP ( 2)Br 7 / 78. BD*( 1)Al 1 -Cl 4 3.50 0.32 0.030 30. LP ( 2)Br 7 / 79. BD*( 1)Al 1 -Cl 5 7.35 0.43 0.050 31. LP ( 3)Br 7 / 37. RY*( 3)Al 1 1.46 0.93 0.033 31. LP ( 3)Br 7 / 38. RY*( 4)Al 1 1.72 0.72 0.032 31. LP ( 3)Br 7 / 77. BD*( 1)Al 1 -Cl 3 6.52 0.32 0.041 31. LP ( 3)Br 7 / 78. BD*( 1)Al 1 -Cl 4 6.52 0.32 0.041 32. LP ( 1)Br 8 / 44. RY*( 1)Al 2 1.91 1.14 0.042 32. LP ( 1)Br 8 / 45. RY*( 2)Al 2 1.49 1.17 0.037 32. LP ( 1)Br 8 / 48. RY*( 5)Al 2 0.88 0.94 0.026 32. LP ( 1)Br 8 / 75. RY*( 3)Br 8 1.23 15.45 0.124 32. LP ( 1)Br 8 / 76. RY*( 4)Br 8 1.08 5.18 0.067 32. LP ( 1)Br 8 / 83. BD*( 1)Al 2 -Cl 6 1.18 0.75 0.027 32. LP ( 1)Br 8 / 84. BD*( 1)Al 2 -Br 8 0.54 0.72 0.018 33. LP ( 2)Br 8 / 44. RY*( 1)Al 2 1.48 0.83 0.032 33. LP ( 2)Br 8 / 45. RY*( 2)Al 2 2.38 0.85 0.041 33. LP ( 2)Br 8 / 65. RY*( 1)Cl 6 0.88 7.21 0.072 33. LP ( 2)Br 8 / 68. RY*( 4)Cl 6 0.64 2.52 0.037 33. LP ( 2)Br 8 / 81. BD*( 1)Al 2 -Cl 3 3.50 0.32 0.030 33. LP ( 2)Br 8 / 82. BD*( 1)Al 2 -Cl 4 3.50 0.32 0.030 33. LP ( 2)Br 8 / 83. BD*( 1)Al 2 -Cl 6 7.35 0.43 0.050 34. LP ( 3)Br 8 / 46. RY*( 3)Al 2 1.46 0.93 0.033 34. LP ( 3)Br 8 / 47. RY*( 4)Al 2 1.72 0.72 0.032 34. LP ( 3)Br 8 / 81. BD*( 1)Al 2 -Cl 3 6.52 0.32 0.041 34. LP ( 3)Br 8 / 82. BD*( 1)Al 2 -Cl 4 6.52 0.32 0.041 77. BD*( 1)Al 1 -Cl 3 / 37. RY*( 3)Al 1 1.18 0.61 0.082 77. BD*( 1)Al 1 -Cl 3 / 53. RY*( 1)Cl 3 0.82 7.92 0.262 77. BD*( 1)Al 1 -Cl 3 / 79. BD*( 1)Al 1 -Cl 5 1.55 0.11 0.034 77. BD*( 1)Al 1 -Cl 3 / 80. BD*( 1)Al 1 -Br 7 2.62 0.08 0.039 78. BD*( 1)Al 1 -Cl 4 / 37. RY*( 3)Al 1 1.18 0.61 0.082 78. BD*( 1)Al 1 -Cl 4 / 57. RY*( 1)Cl 4 0.82 7.92 0.262 78. BD*( 1)Al 1 -Cl 4 / 79. BD*( 1)Al 1 -Cl 5 1.55 0.11 0.034 78. BD*( 1)Al 1 -Cl 4 / 80. BD*( 1)Al 1 -Br 7 2.62 0.08 0.039 81. BD*( 1)Al 2 -Cl 3 / 46. RY*( 3)Al 2 1.18 0.61 0.082 81. BD*( 1)Al 2 -Cl 3 / 53. RY*( 1)Cl 3 0.82 7.92 0.262 81. BD*( 1)Al 2 -Cl 3 / 83. BD*( 1)Al 2 -Cl 6 1.55 0.11 0.034 81. BD*( 1)Al 2 -Cl 3 / 84. BD*( 1)Al 2 -Br 8 2.62 0.08 0.039 82. BD*( 1)Al 2 -Cl 4 / 46. RY*( 3)Al 2 1.18 0.61 0.082 82. BD*( 1)Al 2 -Cl 4 / 57. RY*( 1)Cl 4 0.82 7.92 0.262 82. BD*( 1)Al 2 -Cl 4 / 83. BD*( 1)Al 2 -Cl 6 1.55 0.11 0.034 82. BD*( 1)Al 2 -Cl 4 / 84. BD*( 1)Al 2 -Br 8 2.62 0.08 0.039 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Al2Cl4Br2) 1. BD ( 1)Al 1 -Cl 3 1.96565 -0.60068 78(g),82(v),79(g),80(g) 81(g),84(v),83(v),49(v) 44(v) 2. BD ( 1)Al 1 -Cl 4 1.96565 -0.60068 77(g),81(v),79(g),80(g) 82(g),84(v),83(v),49(v) 44(v) 3. BD ( 1)Al 1 -Cl 5 1.97278 -0.62670 77(g),78(g),80(g) 4. BD ( 1)Al 1 -Br 7 1.96566 -0.56110 77(g),78(g),79(g) 5. BD ( 1)Al 2 -Cl 3 1.96565 -0.60068 82(g),78(v),83(g),84(g) 77(g),80(v),79(v),40(v) 35(v) 6. BD ( 1)Al 2 -Cl 4 1.96565 -0.60068 81(g),77(v),83(g),84(g) 78(g),80(v),79(v),40(v) 35(v) 7. BD ( 1)Al 2 -Cl 6 1.97278 -0.62670 81(g),82(g),84(g) 8. BD ( 1)Al 2 -Br 8 1.96566 -0.56110 81(g),82(g),83(g) 9. CR ( 1)Al 1 2.00000 -55.53480 10. CR ( 2)Al 1 1.99951 -4.86956 81(v),82(v),77(g),78(g) 11. CR ( 3)Al 1 1.99996 -2.81007 12. CR ( 4)Al 1 1.99992 -2.81293 13. CR ( 5)Al 1 1.99991 -2.81448 14. CR ( 1)Al 2 2.00000 -55.53480 15. CR ( 2)Al 2 1.99951 -4.86956 77(v),78(v),81(g),82(g) 16. CR ( 3)Al 2 1.99996 -2.81007 17. CR ( 4)Al 2 1.99992 -2.81293 18. CR ( 5)Al 2 1.99991 -2.81448 19. LP ( 1)Cl 3 1.97894 -0.60363 37(v),46(v),53(g) 20. LP ( 2)Cl 3 1.94936 -0.39422 79(v),83(v),80(v),84(v) 36(v),45(v),61(r),65(r) 21. LP ( 1)Cl 4 1.97894 -0.60363 37(v),46(v),57(g) 22. LP ( 2)Cl 4 1.94936 -0.39422 79(v),83(v),80(v),84(v) 36(v),45(v),61(r),65(r) 23. LP ( 1)Cl 5 1.97984 -0.63668 36(v),80(v),61(g),64(g) 40(v) 24. LP ( 2)Cl 5 1.92514 -0.34174 80(v),35(v),77(v),78(v) 71(r),72(r) 25. LP ( 3)Cl 5 1.91720 -0.34345 77(v),78(v),37(v),38(v) 26. LP ( 1)Cl 6 1.97984 -0.63668 45(v),84(v),65(g),68(g) 49(v) 27. LP ( 2)Cl 6 1.92514 -0.34174 84(v),44(v),81(v),82(v) 75(r),76(r) 28. LP ( 3)Cl 6 1.91720 -0.34345 81(v),82(v),46(v),47(v) 29. LP ( 1)Br 7 1.97806 -0.63250 35(v),36(v),71(g),79(v) 72(g),39(v),80(g) 30. LP ( 2)Br 7 1.92339 -0.31567 79(v),77(v),78(v),36(v) 35(v),61(r),64(r) 31. LP ( 3)Br 7 1.91544 -0.31767 77(v),78(v),38(v),37(v) 32. LP ( 1)Br 8 1.97806 -0.63250 44(v),45(v),75(g),83(v) 76(g),48(v),84(g) 33. LP ( 2)Br 8 1.92339 -0.31567 83(v),81(v),82(v),45(v) 44(v),65(r),68(r) 34. LP ( 3)Br 8 1.91544 -0.31767 81(v),82(v),47(v),46(v) 35. RY*( 1)Al 1 0.02713 0.51029 36. RY*( 2)Al 1 0.02345 0.53756 37. RY*( 3)Al 1 0.02126 0.60847 38. RY*( 4)Al 1 0.00898 0.40631 39. RY*( 5)Al 1 0.00464 0.30747 40. RY*( 6)Al 1 0.00404 0.31437 41. RY*( 7)Al 1 0.00200 0.34212 42. RY*( 8)Al 1 0.00190 0.20142 43. RY*( 9)Al 1 0.00071 0.24281 44. RY*( 1)Al 2 0.02713 0.51029 45. RY*( 2)Al 2 0.02345 0.53756 46. RY*( 3)Al 2 0.02126 0.60847 47. RY*( 4)Al 2 0.00898 0.40631 48. RY*( 5)Al 2 0.00464 0.30747 49. RY*( 6)Al 2 0.00404 0.31437 50. RY*( 7)Al 2 0.00200 0.34212 51. RY*( 8)Al 2 0.00190 0.20142 52. RY*( 9)Al 2 0.00071 0.24281 53. RY*( 1)Cl 3 0.00057 7.92351 54. RY*( 2)Cl 3 0.00018 0.74699 55. RY*( 3)Cl 3 0.00013 0.85359 56. RY*( 4)Cl 3 0.00002 1.96463 57. RY*( 1)Cl 4 0.00057 7.92351 58. RY*( 2)Cl 4 0.00018 0.74699 59. RY*( 3)Cl 4 0.00013 0.85359 60. RY*( 4)Cl 4 0.00002 1.96463 61. RY*( 1)Cl 5 0.00021 6.89531 62. RY*( 2)Cl 5 0.00009 0.73418 63. RY*( 3)Cl 5 0.00008 0.79382 64. RY*( 4)Cl 5 0.00002 2.20903 65. RY*( 1)Cl 6 0.00021 6.89531 66. RY*( 2)Cl 6 0.00009 0.73418 67. RY*( 3)Cl 6 0.00008 0.79382 68. RY*( 4)Cl 6 0.00002 2.20903 69. RY*( 1)Br 7 0.00014 0.54637 70. RY*( 2)Br 7 0.00007 0.72964 71. RY*( 3)Br 7 0.00008 14.81936 72. RY*( 4)Br 7 0.00003 4.54455 73. RY*( 1)Br 8 0.00014 0.54637 74. RY*( 2)Br 8 0.00007 0.72964 75. RY*( 3)Br 8 0.00008 14.81936 76. RY*( 4)Br 8 0.00003 4.54455 77. BD*( 1)Al 1 -Cl 3 0.15037 0.00231 81(g),82(v),78(g),80(g) 37(g),79(g),53(g) 78. BD*( 1)Al 1 -Cl 4 0.15037 0.00231 82(g),81(v),77(g),80(g) 37(g),79(g),57(g) 79. BD*( 1)Al 1 -Cl 5 0.08714 0.11254 80. BD*( 1)Al 1 -Br 7 0.08000 0.08598 81. BD*( 1)Al 2 -Cl 3 0.15037 0.00231 77(g),78(v),82(g),84(g) 46(g),83(g),53(g) 82. BD*( 1)Al 2 -Cl 4 0.15037 0.00231 78(g),77(v),81(g),84(g) 46(g),83(g),57(g) 83. BD*( 1)Al 2 -Cl 6 0.08714 0.11254 84. BD*( 1)Al 2 -Br 8 0.08000 0.08598 ------------------------------- Total Lewis 162.87283 ( 99.3127%) Valence non-Lewis 0.93574 ( 0.5706%) Rydberg non-Lewis 0.19143 ( 0.1167%) ------------------------------- Total unit 1 164.00000 (100.0000%) Charge unit 1 0.00000 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 593 LenP2D= 2204. 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 --- -4.3978 -2.4768 -1.5835 -0.0010 0.0004 0.0007 Low frequencies --- 18.6602 47.6012 71.2010 Diagonal vibrational polarizability: 60.4639793 115.2287008 46.3577565 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 BU AU AG Frequencies -- 18.6602 47.6012 71.2010 Red. masses -- 43.8318 46.9005 52.5397 Frc consts -- 0.0090 0.0626 0.1569 IR Inten -- 0.2900 0.0082 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 0.08 0.10 0.00 0.00 0.00 0.16 0.21 -0.13 0.00 2 13 0.08 0.10 0.00 0.00 0.00 0.16 -0.21 0.13 0.00 3 17 0.37 0.10 0.00 0.00 0.00 0.17 0.00 0.00 0.08 4 17 0.37 0.10 0.00 0.00 0.00 0.17 0.00 0.00 -0.08 5 17 -0.11 0.47 0.00 0.00 0.00 0.55 0.32 -0.35 0.00 6 17 -0.11 0.47 0.00 0.00 0.00 0.55 -0.32 0.35 0.00 7 35 -0.14 -0.29 0.00 0.00 0.00 -0.37 0.04 -0.46 0.00 8 35 -0.14 -0.29 0.00 0.00 0.00 -0.37 -0.04 0.46 0.00 4 5 6 AG BG AU Frequencies -- 101.4580 107.1678 113.6260 Red. masses -- 39.1549 36.4818 34.8067 Frc consts -- 0.2375 0.2469 0.2648 IR Inten -- 0.0000 0.0000 9.0349 Atom AN X Y Z X Y Z X Y Z 1 13 0.29 0.06 0.00 0.00 0.00 0.12 0.00 0.00 0.32 2 13 -0.29 -0.06 0.00 0.00 0.00 -0.12 0.00 0.00 0.32 3 17 0.00 0.00 -0.04 0.64 -0.09 0.00 0.00 0.00 0.46 4 17 0.00 0.00 0.04 -0.64 0.09 0.00 0.00 0.00 0.46 5 17 0.02 0.59 0.00 0.00 0.00 0.22 0.00 0.00 -0.41 6 17 -0.02 -0.59 0.00 0.00 0.00 -0.22 0.00 0.00 -0.41 7 35 0.21 -0.14 0.00 0.00 0.00 -0.14 0.00 0.00 -0.13 8 35 -0.21 0.14 0.00 0.00 0.00 0.14 0.00 0.00 -0.13 7 8 9 BU BG BU Frequencies -- 118.3521 154.0245 158.0705 Red. masses -- 37.6052 30.8897 39.2868 Frc consts -- 0.3103 0.4318 0.5784 IR Inten -- 14.2518 0.0000 10.0302 Atom AN X Y Z X Y Z X Y Z 1 13 0.08 0.30 0.00 0.00 0.00 0.54 -0.18 -0.04 0.00 2 13 0.08 0.30 0.00 0.00 0.00 -0.54 -0.18 -0.04 0.00 3 17 -0.06 0.32 0.00 -0.07 -0.34 0.00 0.57 -0.07 0.00 4 17 -0.06 0.32 0.00 0.07 0.34 0.00 0.57 -0.07 0.00 5 17 0.41 -0.29 0.00 0.00 0.00 -0.27 -0.07 -0.29 0.00 6 17 0.41 -0.29 0.00 0.00 0.00 0.27 -0.07 -0.29 0.00 7 35 -0.18 -0.12 0.00 0.00 0.00 -0.09 -0.16 0.17 0.00 8 35 -0.18 -0.12 0.00 0.00 0.00 0.09 -0.16 0.17 0.00 10 11 12 AG BG BU Frequencies -- 188.2431 236.9205 270.7740 Red. masses -- 36.5130 31.4749 37.6182 Frc consts -- 0.7623 1.0409 1.6250 IR Inten -- 0.0000 0.0000 46.8674 Atom AN X Y Z X Y Z X Y Z 1 13 0.15 0.40 0.00 0.00 0.00 0.47 -0.16 -0.15 0.00 2 13 -0.15 -0.40 0.00 0.00 0.00 -0.47 -0.16 -0.15 0.00 3 17 0.00 0.00 -0.28 0.00 0.53 0.00 0.05 0.52 0.00 4 17 0.00 0.00 0.28 0.00 -0.53 0.00 0.05 0.52 0.00 5 17 0.43 0.08 0.00 0.00 0.00 0.05 -0.32 -0.20 0.00 6 17 -0.43 -0.08 0.00 0.00 0.00 -0.05 -0.32 -0.20 0.00 7 35 -0.22 0.05 0.00 0.00 0.00 0.02 0.17 -0.09 0.00 8 35 0.22 -0.05 0.00 0.00 0.00 -0.02 0.17 -0.09 0.00 13 14 15 AG AU BU Frequencies -- 296.0105 388.4875 415.3511 Red. masses -- 36.5439 29.3020 30.4809 Frc consts -- 1.8866 2.6056 3.0982 IR Inten -- 0.0000 153.8233 463.5826 Atom AN X Y Z X Y Z X Y Z 1 13 0.12 -0.02 0.00 0.00 0.00 0.60 -0.19 0.61 0.00 2 13 -0.12 0.02 0.00 0.00 0.00 0.60 -0.19 0.61 0.00 3 17 0.00 0.00 0.64 0.00 0.00 -0.38 0.02 -0.19 0.00 4 17 0.00 0.00 -0.64 0.00 0.00 -0.38 0.02 -0.19 0.00 5 17 0.20 0.14 0.00 0.00 0.00 -0.05 -0.16 -0.11 0.00 6 17 -0.20 -0.14 0.00 0.00 0.00 -0.05 -0.16 -0.11 0.00 7 35 -0.12 0.07 0.00 0.00 0.00 -0.02 0.13 -0.08 0.00 8 35 0.12 -0.07 0.00 0.00 0.00 -0.02 0.13 -0.08 0.00 16 17 18 AG AG BU Frequencies -- 455.7658 572.2078 579.7583 Red. masses -- 29.7598 29.3850 29.3189 Frc consts -- 3.6422 5.6687 5.8062 IR Inten -- 0.0000 0.0000 319.4324 Atom AN X Y Z X Y Z X Y Z 1 13 -0.24 0.62 0.00 0.59 0.17 0.00 0.61 0.11 0.00 2 13 0.24 -0.62 0.00 -0.59 -0.17 0.00 0.61 0.11 0.00 3 17 0.00 0.00 0.17 0.00 0.00 0.02 -0.03 -0.01 0.00 4 17 0.00 0.00 -0.17 0.00 0.00 -0.02 -0.03 -0.01 0.00 5 17 -0.10 -0.08 0.00 -0.31 -0.16 0.00 -0.30 -0.15 0.00 6 17 0.10 0.08 0.00 0.31 0.16 0.00 -0.30 -0.15 0.00 7 35 0.12 -0.08 0.00 -0.06 0.03 0.00 -0.06 0.03 0.00 8 35 -0.12 0.08 0.00 0.06 -0.03 0.00 -0.06 0.03 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 -- 2919.310508138.875229746.59747 X -0.38820 0.92158 0.00000 Y 0.92158 0.38820 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02967 0.01064 0.00889 Rotational constants (GHZ): 0.61821 0.22174 0.18517 Zero-point vibrational energy 25681.9 (Joules/Mol) 6.13812 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 26.85 68.49 102.44 145.98 154.19 (Kelvin) 163.48 170.28 221.61 227.43 270.84 340.88 389.58 425.89 558.95 597.60 655.74 823.28 834.14 Zero-point correction= 0.009782 (Hartree/Particle) Thermal correction to Energy= 0.022465 Thermal correction to Enthalpy= 0.023409 Thermal correction to Gibbs Free Energy= -0.033965 Sum of electronic and zero-point Energies= -571.428148 Sum of electronic and thermal Energies= -571.415465 Sum of electronic and thermal Enthalpies= -571.414521 Sum of electronic and thermal Free Energies= -571.471895 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.097 36.944 120.753 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 32.426 Vibrational 12.319 30.982 44.860 Vibration 1 0.593 1.986 6.772 Vibration 2 0.595 1.978 4.915 Vibration 3 0.598 1.968 4.120 Vibration 4 0.604 1.948 3.426 Vibration 5 0.606 1.944 3.320 Vibration 6 0.607 1.938 3.206 Vibration 7 0.609 1.934 3.127 Vibration 8 0.620 1.898 2.622 Vibration 9 0.621 1.894 2.573 Vibration 10 0.633 1.856 2.245 Vibration 11 0.656 1.784 1.826 Vibration 12 0.674 1.727 1.591 Vibration 13 0.690 1.681 1.439 Vibration 14 0.757 1.495 1.006 Vibration 15 0.779 1.437 0.908 Vibration 16 0.814 1.348 0.779 Vibration 17 0.928 1.091 0.500 Vibration 18 0.936 1.075 0.486 Q Log10(Q) Ln(Q) Total Bot 0.419339D+16 15.622565 35.972285 Total V=0 0.132384D+21 20.121835 46.332238 Vib (Bot) 0.593925D+01 0.773732 1.781583 Vib (Bot) 1 0.111014D+02 1.045379 2.407073 Vib (Bot) 2 0.434380D+01 0.637870 1.468750 Vib (Bot) 3 0.289615D+01 0.461822 1.063383 Vib (Bot) 4 0.202221D+01 0.305826 0.704191 Vib (Bot) 5 0.191227D+01 0.281548 0.648289 Vib (Bot) 6 0.180110D+01 0.255537 0.588396 Vib (Bot) 7 0.172735D+01 0.237379 0.546586 Vib (Bot) 8 0.131492D+01 0.118901 0.273779 Vib (Bot) 9 0.127971D+01 0.107112 0.246636 Vib (Bot) 10 0.106388D+01 0.026892 0.061921 Vib (Bot) 11 0.828778D+00 -0.081562 -0.187803 Vib (Bot) 12 0.713455D+00 -0.146633 -0.337635 Vib (Bot) 13 0.643902D+00 -0.191180 -0.440209 Vib (Bot) 14 0.462628D+00 -0.334768 -0.770832 Vib (Bot) 15 0.424247D+00 -0.372382 -0.857440 Vib (Bot) 16 0.374496D+00 -0.426553 -0.982175 Vib (Bot) 17 0.268381D+00 -0.571248 -1.315348 Vib (Bot) 18 0.262901D+00 -0.580208 -1.335978 Vib (V=0) 0.187500D+06 5.273002 12.141537 Vib (V=0) 1 0.116127D+02 1.064932 2.452097 Vib (V=0) 2 0.487248D+01 0.687750 1.583603 Vib (V=0) 3 0.343900D+01 0.536432 1.235180 Vib (V=0) 4 0.258311D+01 0.412142 0.948993 Vib (V=0) 5 0.247655D+01 0.393848 0.906868 Vib (V=0) 6 0.236921D+01 0.374604 0.862557 Vib (V=0) 7 0.229826D+01 0.361398 0.832150 Vib (V=0) 8 0.190678D+01 0.280300 0.645415 Vib (V=0) 9 0.187392D+01 0.272752 0.628034 Vib (V=0) 10 0.167552D+01 0.224148 0.516121 Vib (V=0) 11 0.146792D+01 0.166703 0.383848 Vib (V=0) 12 0.137122D+01 0.137106 0.315698 Vib (V=0) 13 0.131524D+01 0.119004 0.274016 Vib (V=0) 14 0.118119D+01 0.072321 0.166525 Vib (V=0) 15 0.115573D+01 0.062857 0.144734 Vib (V=0) 16 0.112470D+01 0.051036 0.117514 Vib (V=0) 17 0.106748D+01 0.028358 0.065296 Vib (V=0) 18 0.106490D+01 0.027311 0.062885 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.272374D+07 6.435165 14.817516 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000113463 0.000086757 0.000000000 2 13 -0.000113463 -0.000086757 0.000000000 3 17 0.000000000 0.000000000 0.000243910 4 17 0.000000000 0.000000000 -0.000243910 5 17 -0.000026933 0.000012180 0.000000000 6 17 0.000026933 -0.000012180 0.000000000 7 35 -0.000051440 0.000025795 0.000000000 8 35 0.000051440 -0.000025795 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243910 RMS 0.000083705 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 --- 0.00064 0.00457 0.01059 0.01598 0.01667 Eigenvalues --- 0.01814 0.02203 0.02824 0.03810 0.05232 Eigenvalues --- 0.06853 0.10868 0.12687 0.16755 0.22884 Eigenvalues --- 0.26741 0.37772 0.38544 Angle between quadratic step and forces= 42.50 degrees. ClnCor: largest displacement from symmetrization is 5.45D-10 for atom 8. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 1.25D-26 for atom 3. TrRot= 0.000000 0.000000 0.000000 -0.000008 0.000000 -0.000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00011 0.00000 0.00126 0.00131 0.00131 Y1 3.15831 0.00009 0.00000 0.00020 0.00020 3.15850 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 0.00000 -0.00011 0.00000 -0.00126 -0.00131 -0.00131 Y2 -3.15831 -0.00009 0.00000 -0.00020 -0.00020 -3.15850 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z3 3.06216 0.00024 0.00000 0.00200 0.00200 3.06416 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 -3.06216 -0.00024 0.00000 -0.00200 -0.00200 -3.06416 X5 3.52291 -0.00003 0.00000 0.00030 0.00038 3.52329 Y5 5.00565 0.00001 0.00000 0.00155 0.00150 5.00715 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 -3.52291 0.00003 0.00000 -0.00030 -0.00038 -3.52329 Y6 -5.00565 -0.00001 0.00000 -0.00155 -0.00150 -5.00715 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 -3.71821 -0.00005 0.00000 0.00022 0.00031 -3.71791 Y7 5.28335 0.00003 0.00000 -0.00070 -0.00064 5.28271 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 3.71821 0.00005 0.00000 -0.00022 -0.00031 3.71791 Y8 -5.28335 -0.00003 0.00000 0.00070 0.00064 -5.28271 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000244 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.002000 0.001800 NO RMS Displacement 0.000849 0.001200 YES Predicted change in Energy=-6.296812D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-020|Freq|RB3LYP|Gen|Al2Br2Cl4|JC8717|02 -May-2019|0||# freq b3lyp/gen pop=(nbo,full) geom=connectivity gfinput integral=grid=ultrafine pseudo=read||TRANS FINAL||0,1|Al,0.,1.671304, 0.|Al,0.,-1.671304,0.|Cl,0.,0.,1.620426|Cl,0.,0.,-1.620426|Cl,1.864245 ,2.648878,0.|Cl,-1.864245,-2.648878,0.|Br,-1.967594,2.795829,0.|Br,1.9 67594,-2.795829,0.||Version=EM64W-G09RevD.01|State=1-AG|HF=-571.437930 2|RMSD=5.867e-009|RMSF=8.370e-005|ZeroPoint=0.0097817|Thermal=0.022464 7|Dipole=0.,0.,0.|DipoleDeriv=1.9505076,-0.0801722,0.,-0.12956,2.34728 88,0.,0.,0.,1.3254584,1.9505076,-0.0801722,0.,-0.12956,2.3472888,0.,0. ,0.,1.3254584,-0.3978476,0.0422515,0.,0.0839798,-1.2240204,0.,0.,0.,-0 .7005025,-0.3978476,0.0422515,0.,0.0839798,-1.2240204,0.,0.,0.,-0.7005 025,-0.8277396,-0.2657468,0.,-0.1760727,-0.5917851,0.,0.,0.,-0.3441555 ,-0.8277396,-0.2657468,0.,-0.1760727,-0.5917851,0.,0.,0.,-0.3441555,-0 .7249204,0.3036675,0.,0.2216529,-0.5314833,0.,0.,0.,-0.2808004,-0.7249 204,0.3036675,0.,0.2216529,-0.5314833,0.,0.,0.,-0.2808004|Polar=109.91 91441,-9.7149374,108.9485003,0.,0.,66.8908315|PG=C02H [C2(Cl1.Cl1),SGH (Al2Br2Cl2)]|NImag=0||0.24357059,0.00761001,0.14889980,0.,0.,0.0688916 2,0.00656446,0.00018544,0.,0.24357059,0.00018544,-0.02301876,0.,0.0076 1001,0.14889980,0.,0.,0.03443801,0.,0.,0.06889162,-0.00999807,0.000243 51,-0.00021278,-0.00999807,0.00024351,0.00021278,0.01635306,-0.0000678 1,-0.02701982,0.01049550,-0.00006782,-0.02701981,-0.01049550,0.0002489 6,0.06247058,0.00009915,0.02248971,-0.03926008,-0.00009915,-0.02248971 ,-0.03926008,0.,0.,0.09520387,-0.00999807,0.00024351,0.00021278,-0.009 99807,0.00024351,-0.00021278,0.00406616,-0.00001502,0.,0.01635306,-0.0 0006781,-0.02701982,-0.01049550,-0.00006782,-0.02701981,0.01049550,-0. 00001502,0.00819477,0.,0.00024896,0.06247058,-0.00009915,-0.02248971,- 0.03926008,0.00009915,0.02248971,-0.03926008,0.,0.,-0.02056089,0.,0.,0 .09520387,-0.12636075,-0.05862030,0.,-0.00158977,0.00262434,0.,-0.0000 3743,-0.00337365,0.00030792,-0.00003744,-0.00337365,-0.00030792,0.1334 0077,-0.05939265,-0.04059970,0.,0.00016651,0.00313555,0.,-0.00403586,- 0.00416454,0.00182856,-0.00403585,-0.00416454,-0.00182856,0.06529828,0 .04493508,0.,0.,-0.00894595,0.,0.,-0.00428064,0.00279600,0.00505788,0. 00105685,-0.00279600,-0.00505789,0.00105685,0.,0.,0.00759199,-0.001589 77,0.00262434,0.,-0.12636075,-0.05862030,0.,-0.00003744,-0.00337365,-0 .00030792,-0.00003744,-0.00337365,0.00030792,-0.00001731,-0.00055613,0 .,0.13340077,0.00016651,0.00313555,0.,-0.05939265,-0.04059970,0.,-0.00 403586,-0.00416454,-0.00182856,-0.00403585,-0.00416454,0.00182856,-0.0 0055613,-0.00060878,0.,0.06529828,0.04493508,0.,0.,-0.00428064,0.,0.,- 0.00894595,-0.00279600,-0.00505789,0.00105685,0.00279600,0.00505789,0. 00105685,0.,0.,0.00059770,0.,0.,0.00759199,-0.10088727,0.05024427,0.,- 0.00130111,-0.00253077,0.,-0.00017410,0.00332449,-0.00033578,-0.000174 10,0.00332449,0.00033578,-0.00623811,0.00213401,0.,0.00088004,0.000421 70,0.,0.10801130,0.05164271,-0.03731478,0.,-0.00007638,0.00293752,0.,0 .00367537,-0.00414832,0.00171857,0.00367537,-0.00414832,-0.00171857,-0 .00156643,0.00205218,0.,-0.00043245,-0.00058525,0.,-0.05738629,0.04174 854,0.,0.,-0.00781023,0.,0.,-0.00377265,-0.00244394,0.00468764,0.00088 174,0.00244394,-0.00468764,0.00088174,0.,0.,0.00247029,0.,0.,0.0004529 1,0.,0.,0.00641643,-0.00130111,-0.00253077,0.,-0.10088727,0.05024427,0 .,-0.00017410,0.00332450,0.00033578,-0.00017410,0.00332450,-0.00033578 ,0.00088004,0.00042170,0.,-0.00623811,0.00213401,0.,-0.00011664,0.0004 6809,0.,0.10801130,-0.00007638,0.00293752,0.,0.05164271,-0.03731478,0. ,0.00367537,-0.00414832,-0.00171857,0.00367537,-0.00414832,0.00171857, -0.00043245,-0.00058525,0.,-0.00156643,0.00205218,0.,0.00046809,-0.000 54158,0.,-0.05738629,0.04174854,0.,0.,-0.00377265,0.,0.,-0.00781023,0. 00244394,-0.00468764,0.00088174,-0.00244394,0.00468764,0.00088174,0.,0 .,0.00045291,0.,0.,0.00247029,0.,0.,0.00047978,0.,0.,0.00641643||-0.00 011346,-0.00008676,0.,0.00011346,0.00008676,0.,0.,0.,-0.00024391,0.,0. ,0.00024391,0.00002693,-0.00001218,0.,-0.00002693,0.00001218,0.,0.0000 5144,-0.00002579,0.,-0.00005144,0.00002579,0.|||@ THERE IS NO SCIENCE WITHOUT FANCY, NOR ART WITHOUT FACTS. -- VLADIMIR NABAKOV Job cpu time: 0 days 0 hours 0 minutes 44.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 02 16:17:07 2019.