Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7064. 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 24-May-2019 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jwy17\Desktop\Inorg Year2\al2cl4br2_opt_jwy17.chk 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; -------------- Al2Cl4Br2 Freq -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 1.50411 0.60964 0.00031 Al -1.50378 -0.6095 -0.00039 Br -3.29171 0.79673 -0.00017 Br 3.2916 -0.7971 -0.00029 Cl -1.74754 -2.68909 0.00059 Cl 0.00016 0.00049 1.62764 Cl 1.74768 2.68921 0.00013 Cl -0.00034 0.00005 -1.62736 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 1.504112 0.609638 0.000310 2 13 0 -1.503777 -0.609498 -0.000386 3 35 0 -3.291705 0.796725 -0.000169 4 35 0 3.291596 -0.797101 -0.000288 5 17 0 -1.747535 -2.689086 0.000593 6 17 0 0.000163 0.000493 1.627635 7 17 0 1.747677 2.689212 0.000131 8 17 0 -0.000337 0.000048 -1.627358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245565 0.000000 3 Br 4.799465 2.274676 0.000000 4 Br 2.274646 4.799041 6.773488 0.000000 5 Cl 4.631931 2.093825 3.812524 5.382606 0.000000 6 Cl 2.298066 2.298777 3.757676 3.757635 3.596602 7 Cl 2.093789 4.631786 5.383018 3.812881 6.414249 8 Cl 2.298754 2.297589 3.757066 3.757609 3.596438 6 7 8 6 Cl 0.000000 7 Cl 3.596079 0.000000 8 Cl 3.254993 3.596648 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.504112 0.609638 0.000310 2 13 0 -1.503777 -0.609498 -0.000386 3 35 0 -3.291705 0.796725 -0.000169 4 35 0 3.291596 -0.797101 -0.000288 5 17 0 -1.747535 -2.689086 0.000593 6 17 0 0.000163 0.000493 1.627635 7 17 0 1.747677 2.689212 0.000131 8 17 0 -0.000337 0.000048 -1.627358 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6236278 0.2264280 0.1891492 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 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 4 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 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 17 No pseudopotential on this center. 8 17 No pseudopotential on this center. ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 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 **** 4 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 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.9216898812 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.62D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=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. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41629970 A.U. after 12 cycles NFock= 12 Conv=0.22D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 124 NBasis= 124 NAE= 54 NBE= 54 NFC= 0 NFV= 0 NROrb= 124 NOA= 54 NOB= 54 NVA= 70 NVB= 70 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 6 Len= 172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=31162673. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 1.40D-14 3.70D-09 XBig12= 9.62D+01 3.20D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.40D-14 3.70D-09 XBig12= 9.31D+00 8.52D-01. 24 vectors produced by pass 2 Test12= 1.40D-14 3.70D-09 XBig12= 1.78D-01 1.13D-01. 24 vectors produced by pass 3 Test12= 1.40D-14 3.70D-09 XBig12= 4.13D-03 1.19D-02. 24 vectors produced by pass 4 Test12= 1.40D-14 3.70D-09 XBig12= 6.28D-06 5.27D-04. 22 vectors produced by pass 5 Test12= 1.40D-14 3.70D-09 XBig12= 9.38D-09 2.32D-05. 8 vectors produced by pass 6 Test12= 1.40D-14 3.70D-09 XBig12= 1.05D-11 7.33D-07. 3 vectors produced by pass 7 Test12= 1.40D-14 3.70D-09 XBig12= 1.16D-14 2.12D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 153 with 27 vectors. Isotropic polarizability for W= 0.000000 104.86 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 -- -101.59184-101.59179-101.53725-101.53722 -56.16350 Alpha occ. eigenvalues -- -56.16346 -9.52756 -9.52748 -9.47101 -9.47097 Alpha occ. eigenvalues -- -7.28554 -7.28548 -7.28466 -7.28461 -7.28122 Alpha occ. eigenvalues -- -7.28116 -7.23063 -7.23060 -7.22597 -7.22594 Alpha occ. eigenvalues -- -7.22575 -7.22572 -4.25134 -4.25130 -2.80533 Alpha occ. eigenvalues -- -2.80529 -2.80453 -2.80448 -2.80283 -2.80279 Alpha occ. eigenvalues -- -0.91063 -0.88774 -0.83729 -0.83555 -0.78031 Alpha occ. eigenvalues -- -0.77930 -0.51120 -0.50844 -0.46390 -0.43349 Alpha occ. eigenvalues -- -0.42998 -0.41235 -0.40892 -0.40139 -0.38860 Alpha occ. eigenvalues -- -0.37179 -0.35665 -0.35273 -0.34933 -0.34825 Alpha occ. eigenvalues -- -0.32584 -0.32052 -0.32037 -0.31845 Alpha virt. eigenvalues -- -0.06388 -0.04772 -0.03207 0.01405 0.01970 Alpha virt. eigenvalues -- 0.02804 0.03036 0.05055 0.08432 0.11545 Alpha virt. eigenvalues -- 0.13243 0.14620 0.15182 0.16956 0.18328 Alpha virt. 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0.00000 0.18470 118 4PY 0.00000 0.00000 0.26739 119 4PZ 0.00000 0.00000 0.00000 0.19128 120 5D 0 0.00000 0.00000 0.00000 0.00000 0.00160 121 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 122 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 123 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 124 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 121 5D+1 0.00265 122 5D-1 0.00000 0.00131 123 5D+2 0.00000 0.00000 0.00033 124 5D-2 0.00000 0.00000 0.00000 0.00030 Gross orbital populations: 1 1 1 Al 1S 1.99969 2 2S 1.99530 3 2PX 1.98734 4 2PY 1.98828 5 2PZ 1.98714 6 3S 0.83726 7 3PX 0.44310 8 3PY 0.50337 9 3PZ 0.33148 10 4S -0.06846 11 4PX 0.07104 12 4PY 0.02784 13 4PZ 0.06867 14 5D 0 0.04075 15 5D+1 0.07158 16 5D-1 0.05284 17 5D+2 0.08304 18 5D-2 0.08667 19 2 Al 1S 1.99969 20 2S 1.99530 21 2PX 1.98734 22 2PY 1.98828 23 2PZ 1.98714 24 3S 0.83723 25 3PX 0.44316 26 3PY 0.50334 27 3PZ 0.33155 28 4S -0.06845 29 4PX 0.07103 30 4PY 0.02788 31 4PZ 0.06868 32 5D 0 0.04077 33 5D+1 0.07159 34 5D-1 0.05285 35 5D+2 0.08304 36 5D-2 0.08668 37 3 Br 1S 0.48107 38 2S 1.47918 39 3PX 0.87999 40 3PY 0.92121 41 3PZ 0.96788 42 4PX 0.71461 43 4PY 0.78833 44 4PZ 0.91761 45 4 Br 1S 0.48107 46 2S 1.47918 47 3PX 0.88003 48 3PY 0.92115 49 3PZ 0.96789 50 4PX 0.71466 51 4PY 0.78821 52 4PZ 0.91758 53 5 Cl 1S 1.99965 54 2S 1.99704 55 2PX 1.99156 56 2PY 1.98994 57 2PZ 1.99163 58 3S 1.40946 59 3PX 1.26789 60 3PY 1.11647 61 3PZ 1.25881 62 4S 0.52491 63 4PX 0.61301 64 4PY 0.37704 65 4PZ 0.63513 66 5D 0 0.00176 67 5D+1 0.00008 68 5D-1 0.00207 69 5D+2 0.00513 70 5D-2 0.00236 71 6 Cl 1S 1.99964 72 2S 1.99720 73 2PX 1.99029 74 2PY 1.99166 75 2PZ 1.99077 76 3S 1.41451 77 3PX 1.18679 78 3PY 1.28862 79 3PZ 1.20438 80 4S 0.52870 81 4PX 0.47497 82 4PY 0.59801 83 4PZ 0.48004 84 5D 0 0.00321 85 5D+1 0.00640 86 5D-1 0.00242 87 5D+2 0.00090 88 5D-2 0.00082 89 7 Cl 1S 1.99965 90 2S 1.99704 91 2PX 1.99156 92 2PY 1.98994 93 2PZ 1.99163 94 3S 1.40947 95 3PX 1.26791 96 3PY 1.11645 97 3PZ 1.25881 98 4S 0.52490 99 4PX 0.61300 100 4PY 0.37701 101 4PZ 0.63512 102 5D 0 0.00176 103 5D+1 0.00008 104 5D-1 0.00207 105 5D+2 0.00513 106 5D-2 0.00236 107 8 Cl 1S 1.99964 108 2S 1.99720 109 2PX 1.99029 110 2PY 1.99166 111 2PZ 1.99077 112 3S 1.41452 113 3PX 1.18681 114 3PY 1.28862 115 3PZ 1.20444 116 4S 0.52863 117 4PX 0.47485 118 4PY 0.59796 119 4PZ 0.47996 120 5D 0 0.00321 121 5D+1 0.00640 122 5D-1 0.00242 123 5D+2 0.00090 124 5D-2 0.00082 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.290992 -0.044089 -0.001675 0.448304 -0.004635 0.199258 2 Al -0.044089 11.291037 0.448317 -0.001672 0.419850 0.198944 3 Br -0.001675 0.448317 6.756587 -0.000003 -0.017320 -0.018005 4 Br 0.448304 -0.001672 -0.000003 6.756473 0.000001 -0.018007 5 Cl -0.004635 0.419850 -0.017320 0.000001 16.823065 -0.018499 6 Cl 0.199258 0.198944 -0.018005 -0.018007 -0.018499 16.884148 7 Cl 0.419866 -0.004634 0.000001 -0.017301 -0.000003 -0.018525 8 Cl 0.198934 0.199355 -0.018030 -0.018006 -0.018505 -0.049997 7 8 1 Al 0.419866 0.198934 2 Al -0.004634 0.199355 3 Br 0.000001 -0.018030 4 Br -0.017301 -0.018006 5 Cl -0.000003 -0.018505 6 Cl -0.018525 -0.049997 7 Cl 16.822993 -0.018495 8 Cl -0.018495 16.883841 Mulliken charges: 1 1 Al 0.493045 2 Al 0.492891 3 Br -0.149873 4 Br -0.149789 5 Cl -0.183955 6 Cl -0.159318 7 Cl -0.183903 8 Cl -0.159097 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.493045 2 Al 0.492891 3 Br -0.149873 4 Br -0.149789 5 Cl -0.183955 6 Cl -0.159318 7 Cl -0.183903 8 Cl -0.159097 APT charges: 1 1 Al 1.822863 2 Al 1.822810 3 Br -0.519601 4 Br -0.519527 5 Cl -0.580849 6 Cl -0.722467 7 Cl -0.580812 8 Cl -0.722417 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.822863 2 Al 1.822810 3 Br -0.519601 4 Br -0.519527 5 Cl -0.580849 6 Cl -0.722467 7 Cl -0.580812 8 Cl -0.722417 Electronic spatial extent (au): = 2637.0441 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0034 Y= 0.0008 Z= -0.0019 Tot= 0.0039 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.9609 YY= -114.5713 ZZ= -102.9086 XY= -0.3389 XZ= 0.0036 YZ= 0.0022 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4807 YY= -3.0910 ZZ= 8.5717 XY= -0.3389 XZ= 0.0036 YZ= 0.0022 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0264 YYY= -0.0084 ZZZ= -0.0210 XYY= 0.0033 XXY= -0.0040 XXZ= -0.0043 XZZ= 0.0009 YZZ= -0.0025 YYZ= -0.0080 XYZ= -0.0034 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3051.4266 YYYY= -1434.4310 ZZZZ= -521.4934 XXXY= -194.1520 XXXZ= -0.0016 YYYX= -216.2171 YYYZ= -0.0009 ZZZX= -0.0137 ZZZY= 0.0053 XXYY= -743.4922 XXZZ= -568.9046 YYZZ= -325.8368 XXYZ= 0.0157 YYXZ= -0.0038 ZZXY= -54.2125 N-N= 8.239216898812D+02 E-N=-7.231270779653D+03 KE= 2.329923759107D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.591839 137.058638 2 O -101.591786 137.059849 3 O -101.537247 137.060441 4 O -101.537216 137.060646 5 O -56.163504 79.222500 6 O -56.163460 79.223451 7 O -9.527557 21.698869 8 O -9.527479 21.704310 9 O -9.471010 21.704792 10 O -9.470973 21.706121 11 O -7.285540 20.530975 12 O -7.285484 20.531804 13 O -7.284662 20.538515 14 O -7.284609 20.538888 15 O -7.281224 20.543813 16 O -7.281163 20.546415 17 O -7.230634 20.535385 18 O -7.230603 20.535397 19 O -7.225970 20.546611 20 O -7.225939 20.546646 21 O -7.225754 20.544645 22 O -7.225723 20.545021 23 O -4.251338 10.835725 24 O -4.251298 10.837043 25 O -2.805332 9.814120 26 O -2.805295 9.814107 27 O -2.804534 9.805596 28 O -2.804484 9.805764 29 O -2.802827 9.804631 30 O -2.802789 9.805029 31 O -0.910626 2.878671 32 O -0.887740 3.150126 33 O -0.837292 3.022820 34 O -0.835552 3.070346 35 O -0.780309 0.524447 36 O -0.779297 0.532354 37 O -0.511201 1.854000 38 O -0.508437 2.053805 39 O -0.463900 2.082099 40 O -0.433487 1.941493 41 O -0.429977 1.976313 42 O -0.412353 2.468659 43 O -0.408924 2.056466 44 O -0.401393 2.255023 45 O -0.388600 1.284193 46 O -0.371786 1.568405 47 O -0.356647 2.125465 48 O -0.352728 1.983479 49 O -0.349329 2.056335 50 O -0.348252 2.295576 51 O -0.325836 0.731464 52 O -0.320524 0.794624 53 O -0.320367 0.849897 54 O -0.318453 0.900074 55 V -0.063878 1.935383 56 V -0.047721 2.318807 57 V -0.032070 1.323918 58 V 0.014054 1.011618 59 V 0.019703 1.489704 60 V 0.028036 1.484727 61 V 0.030357 1.265135 62 V 0.050551 1.089879 63 V 0.084316 1.049163 64 V 0.115454 1.120296 65 V 0.132425 1.262350 66 V 0.146200 1.227035 67 V 0.151816 1.473052 68 V 0.169560 1.451442 69 V 0.183277 1.455703 70 V 0.196186 0.994725 71 V 0.279038 1.479904 72 V 0.329422 1.758203 73 V 0.330170 2.238299 74 V 0.332469 1.668444 75 V 0.336773 1.487660 76 V 0.351965 1.518469 77 V 0.372591 1.272060 78 V 0.374272 1.341144 79 V 0.378320 2.008608 80 V 0.412362 2.011310 81 V 0.433782 1.718848 82 V 0.441382 1.611808 83 V 0.474232 2.240941 84 V 0.478714 2.155417 85 V 0.493694 2.501107 86 V 0.525246 1.690956 87 V 0.532637 2.209237 88 V 0.533124 2.741552 89 V 0.535818 1.855077 90 V 0.543452 2.416086 91 V 0.552084 2.532349 92 V 0.553746 2.902091 93 V 0.588507 1.639445 94 V 0.617889 2.013796 95 V 0.619403 2.106373 96 V 0.634723 3.026308 97 V 0.639540 2.274314 98 V 0.645690 2.181132 99 V 0.646734 1.888055 100 V 0.670432 3.286561 101 V 0.688714 2.780944 102 V 0.743146 2.605989 103 V 0.798342 2.667697 104 V 0.805420 2.650471 105 V 0.818504 2.694534 106 V 0.844579 2.685875 107 V 0.846815 2.638065 108 V 0.848044 2.656985 109 V 0.854974 2.642666 110 V 0.856515 2.640598 111 V 0.867350 2.667512 112 V 0.898095 2.660221 113 V 0.950931 2.669288 114 V 0.954638 2.688923 115 V 0.968911 2.734226 116 V 0.979890 2.694559 117 V 1.051497 3.076226 118 V 1.065561 3.292000 119 V 1.091936 2.864044 120 V 1.144544 2.931020 121 V 1.255206 3.174377 122 V 1.258428 3.168003 123 V 19.298173 4.376342 124 V 19.410094 4.380326 Total kinetic energy from orbitals= 2.329923759107D+03 Exact polarizability: 124.336 -7.252 112.075 -0.002 0.000 78.177 Approx polarizability: 156.592 -19.615 158.322 -0.007 0.000 111.071 ******************************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: Al2Cl4Br2 Freq Storage needed: 46708 in NPA, 61958 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 -55.60926 2 Al 1 S Cor( 2S) 1.99944 -4.77042 3 Al 1 S Val( 3S) 0.63389 -0.22839 4 Al 1 S Ryd( 4S) 0.00112 0.18509 5 Al 1 px Cor( 2p) 1.99993 -2.80157 6 Al 1 px Val( 3p) 0.33531 -0.02363 7 Al 1 px Ryd( 4p) 0.00697 0.20393 8 Al 1 py Cor( 2p) 1.99995 -2.79923 9 Al 1 py Val( 3p) 0.34196 -0.02033 10 Al 1 py Ryd( 4p) 0.00828 0.20715 11 Al 1 pz Cor( 2p) 1.99992 -2.80339 12 Al 1 pz Val( 3p) 0.29867 -0.06809 13 Al 1 pz Ryd( 4p) 0.00415 0.14226 14 Al 1 dxy Ryd( 3d) 0.01550 0.48053 15 Al 1 dxz Ryd( 3d) 0.01046 0.48615 16 Al 1 dyz Ryd( 3d) 0.00894 0.42104 17 Al 1 dx2y2 Ryd( 3d) 0.01399 0.49904 18 Al 1 dz2 Ryd( 3d) 0.00509 0.46660 19 Al 2 S Cor( 1S) 2.00000 -55.60922 20 Al 2 S Cor( 2S) 1.99944 -4.77038 21 Al 2 S Val( 3S) 0.63386 -0.22834 22 Al 2 S Ryd( 4S) 0.00112 0.18507 23 Al 2 px Cor( 2p) 1.99993 -2.80153 24 Al 2 px Val( 3p) 0.33534 -0.02359 25 Al 2 px Ryd( 4p) 0.00697 0.20400 26 Al 2 py Cor( 2p) 1.99995 -2.79919 27 Al 2 py Val( 3p) 0.34198 -0.02034 28 Al 2 py Ryd( 4p) 0.00827 0.20714 29 Al 2 pz Cor( 2p) 1.99992 -2.80335 30 Al 2 pz Val( 3p) 0.29870 -0.06804 31 Al 2 pz Ryd( 4p) 0.00415 0.14227 32 Al 2 dxy Ryd( 3d) 0.01550 0.48056 33 Al 2 dxz Ryd( 3d) 0.01047 0.48620 34 Al 2 dyz Ryd( 3d) 0.00894 0.42110 35 Al 2 dx2y2 Ryd( 3d) 0.01399 0.49906 36 Al 2 dz2 Ryd( 3d) 0.00509 0.46664 37 Br 3 S Val( 4S) 1.89090 -0.71010 38 Br 3 S Ryd( 5S) 0.00002 19.04914 39 Br 3 px Val( 4p) 1.75798 -0.32304 40 Br 3 px Ryd( 5p) 0.00066 0.60300 41 Br 3 py Val( 4p) 1.82763 -0.31834 42 Br 3 py Ryd( 5p) 0.00057 0.57335 43 Br 3 pz Val( 4p) 1.91944 -0.31193 44 Br 3 pz Ryd( 5p) 0.00023 0.55460 45 Br 4 S Val( 4S) 1.89091 -0.71015 46 Br 4 S Ryd( 5S) 0.00002 19.04907 47 Br 4 px Val( 4p) 1.75804 -0.32308 48 Br 4 px Ryd( 5p) 0.00065 0.60297 49 Br 4 py Val( 4p) 1.82752 -0.31839 50 Br 4 py Ryd( 5p) 0.00057 0.57331 51 Br 4 pz Val( 4p) 1.91943 -0.31197 52 Br 4 pz Ryd( 5p) 0.00023 0.55456 53 Cl 5 S Cor( 1S) 2.00000 -100.87462 54 Cl 5 S Cor( 2S) 1.99977 -9.78048 55 Cl 5 S Val( 3S) 1.88588 -1.09762 56 Cl 5 S Ryd( 4S) 0.00018 0.68556 57 Cl 5 px Cor( 2p) 1.99998 -7.22190 58 Cl 5 px Val( 3p) 1.92717 -0.34162 59 Cl 5 px Ryd( 4p) 0.00030 0.56032 60 Cl 5 py Cor( 2p) 1.99994 -7.22622 61 Cl 5 py Val( 3p) 1.74400 -0.37618 62 Cl 5 py Ryd( 4p) 0.00127 0.48547 63 Cl 5 pz Cor( 2p) 1.99999 -7.22207 64 Cl 5 pz Val( 3p) 1.92295 -0.34330 65 Cl 5 pz Ryd( 4p) 0.00035 0.50879 66 Cl 5 dxy Ryd( 3d) 0.00141 0.89582 67 Cl 5 dxz Ryd( 3d) 0.00003 0.85192 68 Cl 5 dyz Ryd( 3d) 0.00127 0.88599 69 Cl 5 dx2y2 Ryd( 3d) 0.00248 1.00804 70 Cl 5 dz2 Ryd( 3d) 0.00084 0.90601 71 Cl 6 S Cor( 1S) 2.00000 -100.72225 72 Cl 6 S Cor( 2S) 1.99979 -10.05688 73 Cl 6 S Val( 3S) 1.86636 -1.13325 74 Cl 6 S Ryd( 4S) 0.00066 0.70251 75 Cl 6 px Cor( 2p) 1.99994 -7.28000 76 Cl 6 px Val( 3p) 1.78956 -0.41270 77 Cl 6 px Ryd( 4p) 0.00015 0.62428 78 Cl 6 py Cor( 2p) 1.99998 -7.27714 79 Cl 6 py Val( 3p) 1.92633 -0.39956 80 Cl 6 py Ryd( 4p) 0.00013 0.52811 81 Cl 6 pz Cor( 2p) 1.99997 -7.27986 82 Cl 6 pz Val( 3p) 1.84074 -0.42387 83 Cl 6 pz Ryd( 4p) 0.00024 0.52247 84 Cl 6 dxy Ryd( 3d) 0.00036 0.83427 85 Cl 6 dxz Ryd( 3d) 0.00315 0.93968 86 Cl 6 dyz Ryd( 3d) 0.00151 0.83027 87 Cl 6 dx2y2 Ryd( 3d) 0.00040 0.83587 88 Cl 6 dz2 Ryd( 3d) 0.00193 0.83365 89 Cl 7 S Cor( 1S) 2.00000 -100.87465 90 Cl 7 S Cor( 2S) 1.99977 -9.78049 91 Cl 7 S Val( 3S) 1.88588 -1.09766 92 Cl 7 S Ryd( 4S) 0.00018 0.68556 93 Cl 7 px Cor( 2p) 1.99998 -7.22193 94 Cl 7 px Val( 3p) 1.92718 -0.34165 95 Cl 7 px Ryd( 4p) 0.00030 0.56029 96 Cl 7 py Cor( 2p) 1.99994 -7.22625 97 Cl 7 py Val( 3p) 1.74399 -0.37622 98 Cl 7 py Ryd( 4p) 0.00127 0.48544 99 Cl 7 pz Cor( 2p) 1.99999 -7.22210 100 Cl 7 pz Val( 3p) 1.92295 -0.34333 101 Cl 7 pz Ryd( 4p) 0.00035 0.50875 102 Cl 7 dxy Ryd( 3d) 0.00141 0.89579 103 Cl 7 dxz Ryd( 3d) 0.00003 0.85189 104 Cl 7 dyz Ryd( 3d) 0.00127 0.88597 105 Cl 7 dx2y2 Ryd( 3d) 0.00248 1.00803 106 Cl 7 dz2 Ryd( 3d) 0.00084 0.90598 107 Cl 8 S Cor( 1S) 2.00000 -100.72230 108 Cl 8 S Cor( 2S) 1.99979 -10.05689 109 Cl 8 S Val( 3S) 1.86631 -1.13332 110 Cl 8 S Ryd( 4S) 0.00066 0.70252 111 Cl 8 px Cor( 2p) 1.99994 -7.28005 112 Cl 8 px Val( 3p) 1.78955 -0.41278 113 Cl 8 px Ryd( 4p) 0.00015 0.62425 114 Cl 8 py Cor( 2p) 1.99998 -7.27719 115 Cl 8 py Val( 3p) 1.92630 -0.39962 116 Cl 8 py Ryd( 4p) 0.00013 0.52812 117 Cl 8 pz Cor( 2p) 1.99997 -7.27991 118 Cl 8 pz Val( 3p) 1.84078 -0.42393 119 Cl 8 pz Ryd( 4p) 0.00024 0.52243 120 Cl 8 dxy Ryd( 3d) 0.00036 0.83425 121 Cl 8 dxz Ryd( 3d) 0.00315 0.93973 122 Cl 8 dyz Ryd( 3d) 0.00151 0.83025 123 Cl 8 dx2y2 Ryd( 3d) 0.00040 0.83586 124 Cl 8 dz2 Ryd( 3d) 0.00193 0.83362 [ 56 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Al 1 1.31644 9.99924 1.60983 0.07449 11.68356 Al 2 1.31639 9.99924 1.60987 0.07450 11.68361 Br 3 -0.39744 28.00000 7.39596 0.00147 35.39744 Br 4 -0.39737 28.00000 7.39590 0.00147 35.39737 Cl 5 -0.48783 9.99968 7.48001 0.00814 17.48783 Cl 6 -0.43122 9.99969 7.42300 0.00853 17.43122 Cl 7 -0.48781 9.99968 7.47999 0.00814 17.48781 Cl 8 -0.43116 9.99969 7.42294 0.00853 17.43116 ======================================================================= * Total * 0.00000 115.99721 47.81750 0.18529 164.00000 Natural Population -------------------------------------------------------- Effective Core 56.00000 Core 59.99721 ( 99.9953% of 60) Valence 47.81750 ( 99.6198% of 48) Natural Minimal Basis 163.81471 ( 99.8870% of 164) Natural Rydberg Basis 0.18529 ( 0.1130% of 164) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.63)3p( 0.98)3d( 0.05)4p( 0.02) Al 2 [core]3S( 0.63)3p( 0.98)3d( 0.05)4p( 0.02) Br 3 [core]4S( 1.89)4p( 5.51) Br 4 [core]4S( 1.89)4p( 5.50) Cl 5 [core]3S( 1.89)3p( 5.59)3d( 0.01) Cl 6 [core]3S( 1.87)3p( 5.56)3d( 0.01) Cl 7 [core]3S( 1.89)3p( 5.59)3d( 0.01) Cl 8 [core]3S( 1.87)3p( 5.56)3d( 0.01) 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) 1.90 162.96695 1.03305 30 8 0 16 0 4 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 56.00000 Core 59.99719 ( 99.995% of 60) Valence Lewis 46.96976 ( 97.854% of 48) ================== ============================ Total Lewis 162.96695 ( 99.370% of 164) ----------------------------------------------------- Valence non-Lewis 0.84705 ( 0.516% of 164) Rydberg non-Lewis 0.18600 ( 0.113% of 164) ================== ============================ Total non-Lewis 1.03305 ( 0.630% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96926) BD ( 1)Al 1 -Br 4 ( 21.10%) 0.4594*Al 1 s( 29.64%)p 2.29( 67.81%)d 0.09( 2.55%) 0.0000 0.0001 -0.5444 0.0002 -0.0001 -0.6688 -0.0475 0.0000 0.4767 0.0365 0.0000 0.0002 0.0000 0.1428 0.0001 -0.0001 -0.0233 0.0674 ( 78.90%) 0.8882*Br 4 s( 21.65%)p 3.62( 78.35%) -0.4653 -0.0010 0.7002 0.0182 -0.5409 -0.0170 -0.0002 0.0000 2. (1.96824) BD ( 1)Al 1 -Cl 6 ( 12.06%) 0.3473*Al 1 s( 20.15%)p 3.80( 76.63%)d 0.16( 3.22%) 0.0000 0.0010 -0.4487 -0.0129 -0.0002 0.4959 0.0153 -0.0001 0.2066 0.0046 -0.0002 -0.6894 -0.0461 -0.0619 0.1381 0.0590 -0.0618 -0.0447 ( 87.94%) 0.9378*Cl 6 s( 22.76%)p 3.39( 77.10%)d 0.01( 0.14%) 0.0000 0.0002 -0.4770 -0.0078 0.0000 -0.6568 -0.0005 0.0000 -0.2600 -0.0002 0.0000 0.5215 -0.0048 -0.0070 0.0288 0.0115 -0.0075 -0.0175 3. (1.97669) BD ( 1)Al 1 -Cl 7 ( 17.32%) 0.4162*Al 1 s( 29.96%)p 2.25( 67.41%)d 0.09( 2.63%) 0.0000 0.0001 -0.5472 0.0127 0.0000 -0.1359 -0.0057 0.0000 -0.8081 -0.0506 0.0000 0.0001 0.0000 -0.0234 0.0000 0.0000 0.1444 0.0702 ( 82.68%) 0.9093*Cl 7 s( 28.99%)p 2.44( 70.83%)d 0.01( 0.19%) 0.0000 0.0000 -0.5384 0.0003 0.0000 0.1027 0.0000 0.0000 0.8349 -0.0254 0.0000 0.0000 0.0000 -0.0095 0.0000 0.0000 0.0363 0.0212 4. (1.96821) BD ( 1)Al 1 -Cl 8 ( 12.05%) 0.3471*Al 1 s( 20.13%)p 3.81( 76.65%)d 0.16( 3.22%) 0.0000 -0.0010 0.4485 0.0129 0.0002 -0.4961 -0.0153 0.0001 -0.2066 -0.0046 -0.0002 -0.6894 -0.0461 0.0619 0.1381 0.0590 0.0618 0.0447 ( 87.95%) 0.9378*Cl 8 s( 22.75%)p 3.39( 77.12%)d 0.01( 0.14%) 0.0000 -0.0002 0.4769 0.0078 0.0000 0.6569 0.0006 0.0000 0.2602 0.0002 0.0000 0.5214 -0.0047 0.0070 0.0288 0.0115 0.0075 0.0175 5. (1.96927) BD ( 1)Al 2 -Br 3 ( 21.10%) 0.4594*Al 2 s( 29.64%)p 2.29( 67.81%)d 0.09( 2.55%) 0.0000 -0.0001 0.5444 -0.0002 -0.0001 -0.6689 -0.0475 0.0000 0.4765 0.0365 0.0000 0.0000 0.0000 -0.1428 0.0000 0.0000 0.0234 -0.0674 ( 78.90%) 0.8882*Br 3 s( 21.65%)p 3.62( 78.35%) 0.4653 0.0010 0.7004 0.0182 -0.5407 -0.0170 -0.0001 0.0000 6. (1.97670) BD ( 1)Al 2 -Cl 5 ( 17.32%) 0.4162*Al 2 s( 29.95%)p 2.25( 67.41%)d 0.09( 2.63%) 0.0000 -0.0001 0.5472 -0.0127 0.0000 -0.1358 -0.0057 0.0000 -0.8081 -0.0506 0.0000 0.0002 0.0000 0.0234 0.0000 -0.0001 -0.1444 -0.0702 ( 82.68%) 0.9093*Cl 5 s( 28.99%)p 2.44( 70.83%)d 0.01( 0.19%) 0.0000 0.0000 0.5384 -0.0003 0.0000 0.1029 0.0000 0.0000 0.8349 -0.0254 0.0000 -0.0004 0.0000 0.0095 0.0000 0.0000 -0.0363 -0.0212 7. (1.96822) BD ( 1)Al 2 -Cl 6 ( 12.05%) 0.3472*Al 2 s( 20.13%)p 3.81( 76.65%)d 0.16( 3.22%) 0.0000 0.0010 -0.4485 -0.0129 0.0002 -0.4959 -0.0153 0.0001 -0.2068 -0.0046 -0.0002 -0.6895 -0.0461 -0.0619 -0.1381 -0.0591 -0.0617 -0.0447 ( 87.95%) 0.9378*Cl 6 s( 22.75%)p 3.39( 77.12%)d 0.01( 0.14%) 0.0000 0.0002 -0.4769 -0.0078 0.0000 0.6567 0.0006 0.0000 0.2603 0.0002 0.0000 0.5216 -0.0048 -0.0070 -0.0288 -0.0115 -0.0074 -0.0175 8. (1.96825) BD ( 1)Al 2 -Cl 8 ( 12.06%) 0.3473*Al 2 s( 20.15%)p 3.80( 76.62%)d 0.16( 3.22%) 0.0000 -0.0010 0.4487 0.0128 -0.0002 0.4960 0.0153 -0.0001 0.2066 0.0046 -0.0002 -0.6894 -0.0462 0.0619 -0.1381 -0.0590 0.0618 0.0447 ( 87.94%) 0.9377*Cl 8 s( 22.78%)p 3.38( 77.08%)d 0.01( 0.14%) 0.0000 -0.0002 0.4772 0.0078 0.0000 -0.6566 -0.0005 0.0000 -0.2603 -0.0002 0.0000 0.5215 -0.0048 0.0070 -0.0288 -0.0115 0.0075 0.0175 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. (1.99943) 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 -0.0009 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0001 11. (1.99993) CR ( 3)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 -1.0000 -0.0002 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99995) CR ( 4)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 -1.0000 0.0000 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 0.0001 0.0000 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. (1.99943) 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 0.0009 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0001 16. (1.99993) CR ( 3)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 1.0000 0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99995) CR ( 4)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 1.0000 0.0000 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 -0.0001 0.0000 0.0000 0.0000 19. (2.00000) CR ( 1)Cl 5 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 20. (1.99977) CR ( 2)Cl 5 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99998) CR ( 3)Cl 5 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 22. (1.99994) CR ( 4)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99999) CR ( 5)Cl 5 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (2.00000) CR ( 1)Cl 6 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 25. (1.99979) CR ( 2)Cl 6 s(100.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99994) CR ( 3)Cl 6 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 27. (1.99998) CR ( 4)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. (1.99997) CR ( 5)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. (2.00000) CR ( 1)Cl 7 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 30. (1.99977) CR ( 2)Cl 7 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. (1.99998) CR ( 3)Cl 7 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 32. (1.99994) CR ( 4)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33. (1.99999) CR ( 5)Cl 7 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. (2.00000) CR ( 1)Cl 8 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 35. (1.99979) CR ( 2)Cl 8 s(100.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. (1.99994) CR ( 3)Cl 8 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 37. (1.99998) CR ( 4)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. (1.99997) CR ( 5)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. (1.97996) LP ( 1)Br 3 s( 78.30%)p 0.28( 21.70%) 0.8849 -0.0005 -0.3540 -0.0014 0.3029 0.0012 0.0001 0.0000 40. (1.92815) LP ( 2)Br 3 s( 0.04%)p99.99( 99.96%) 0.0208 0.0003 -0.6195 0.0055 -0.7847 0.0068 0.0026 0.0000 41. (1.91963) LP ( 3)Br 3 s( 0.00%)p 1.00(100.00%) 0.0001 0.0000 -0.0017 0.0000 -0.0020 0.0000 -0.9999 0.0099 42. (1.97996) LP ( 1)Br 4 s( 78.30%)p 0.28( 21.70%) 0.8849 -0.0005 0.3539 0.0014 -0.3030 -0.0012 -0.0002 0.0000 43. (1.92814) LP ( 2)Br 4 s( 0.04%)p99.99( 99.96%) 0.0208 0.0003 0.6197 -0.0055 0.7845 -0.0068 -0.0008 0.0000 44. (1.91962) LP ( 3)Br 4 s( 0.00%)p 1.00(100.00%) 0.0001 0.0000 0.0007 0.0000 0.0004 0.0000 1.0000 -0.0099 45. (1.98350) LP ( 1)Cl 5 s( 70.99%)p 0.41( 29.00%)d 0.00( 0.02%) 0.0000 -0.0004 0.8425 0.0004 0.0000 -0.0555 0.0003 -0.0002 -0.5355 0.0083 0.0000 0.0003 0.0000 -0.0027 0.0000 0.0000 0.0109 0.0066 46. (1.93150) LP ( 2)Cl 5 s( 0.01%)p 1.00( 99.93%)d 0.00( 0.06%) 0.0000 0.0000 0.0087 -0.0007 0.0000 -0.9928 -0.0109 0.0000 0.1167 0.0012 0.0000 0.0014 0.0000 -0.0239 0.0000 0.0000 -0.0067 0.0004 47. (1.92442) LP ( 3)Cl 5 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0014 0.0000 0.0000 0.0003 0.0000 0.0000 0.9996 0.0117 0.0000 0.0031 0.0248 0.0000 0.0000 48. (1.98242) LP ( 1)Cl 6 s( 54.50%)p 0.83( 45.47%)d 0.00( 0.03%) 0.0000 -0.0002 0.7382 -0.0089 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 0.6743 -0.0037 0.0003 0.0000 0.0000 0.0003 -0.0171 49. (1.95291) LP ( 2)Cl 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0001 0.0000 0.0000 -0.3682 -0.0020 -0.0001 0.9294 0.0053 0.0000 -0.0002 0.0000 0.0000 0.0084 -0.0215 0.0000 0.0000 50. (1.98350) LP ( 1)Cl 7 s( 70.99%)p 0.41( 29.00%)d 0.00( 0.02%) 0.0000 -0.0004 0.8425 0.0004 0.0000 0.0556 -0.0003 0.0002 0.5355 -0.0083 0.0000 -0.0002 0.0000 -0.0027 0.0000 0.0000 0.0109 0.0066 51. (1.93149) LP ( 2)Cl 7 s( 0.01%)p 1.00( 99.93%)d 0.00( 0.06%) 0.0000 0.0000 0.0086 -0.0007 0.0000 0.9928 0.0109 0.0000 -0.1166 -0.0012 0.0000 -0.0023 0.0000 -0.0240 0.0000 0.0001 -0.0067 0.0004 52. (1.92441) LP ( 3)Cl 7 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0023 0.0000 0.0000 -0.0002 0.0000 0.0000 0.9996 0.0117 -0.0001 -0.0031 -0.0248 0.0000 0.0000 53. (1.98241) LP ( 1)Cl 8 s( 54.48%)p 0.83( 45.49%)d 0.00( 0.03%) 0.0000 -0.0002 0.7381 -0.0089 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.6744 0.0037 0.0003 0.0000 0.0000 0.0003 -0.0171 54. (1.95289) LP ( 2)Cl 8 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0001 0.0000 0.0000 -0.3683 -0.0020 -0.0001 0.9294 0.0054 0.0000 0.0001 0.0000 0.0000 -0.0084 0.0215 0.0000 0.0000 55. (0.02589) RY*( 1)Al 1 s( 0.14%)p99.99( 20.39%)d99.99( 79.47%) 0.0000 0.0000 0.0299 0.0220 0.0000 0.1871 -0.3880 0.0000 0.0677 -0.1174 0.0000 -0.0005 0.0009 0.6213 -0.0015 -0.0007 0.5698 0.2899 56. (0.02301) RY*( 2)Al 1 s( 0.00%)p 1.00( 19.85%)d 4.04( 80.15%) 0.0000 0.0000 0.0001 0.0001 0.0000 0.0004 -0.0008 0.0000 0.0000 0.0002 0.0000 0.2209 -0.3869 0.0017 0.8177 0.3645 0.0007 0.0003 57. (0.02014) RY*( 3)Al 1 s( 0.03%)p99.99( 36.67%)d99.99( 63.31%) 0.0000 0.0000 -0.0014 0.0159 0.0000 0.0588 -0.2088 0.0000 -0.1649 0.5408 0.0000 -0.0002 0.0004 0.5292 -0.0004 -0.0008 -0.5935 -0.0285 58. (0.00828) RY*( 4)Al 1 s( 0.00%)p 1.00( 1.19%)d82.73( 98.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0005 0.0000 -0.0003 0.1093 0.0001 -0.3610 0.9261 -0.0002 0.0002 59. (0.00520) RY*( 5)Al 1 s( 1.92%)p33.70( 64.80%)d17.30( 33.27%) 0.0000 0.0000 0.0071 0.1385 0.0000 -0.0193 -0.5854 0.0000 0.0347 0.5512 0.0000 0.0000 0.0003 -0.5201 0.0004 -0.0003 0.2322 0.0912 60. (0.00311) RY*( 6)Al 1 s( 4.61%)p10.39( 47.92%)d10.29( 47.47%) 0.0000 0.0000 0.0172 0.2141 0.0000 0.0078 -0.4374 0.0000 -0.0148 -0.5363 0.0000 0.0001 0.0018 -0.1553 0.0010 0.0002 -0.4850 0.4641 61. (0.00206) RY*( 7)Al 1 s( 0.00%)p 1.00( 83.47%)d 0.20( 16.53%) 0.0000 0.0000 -0.0001 0.0023 0.0000 -0.0002 -0.0027 0.0000 -0.0001 -0.0019 0.0000 -0.0240 -0.9133 0.0000 -0.4036 -0.0495 -0.0009 -0.0022 62. (0.00187) RY*( 8)Al 1 s( 8.12%)p 3.06( 24.87%)d 8.25( 67.01%) 0.0000 0.0000 -0.0222 0.2841 0.0000 -0.0507 -0.4032 0.0000 -0.0240 -0.2880 0.0000 0.0001 0.0039 0.0819 0.0015 0.0003 0.0009 -0.8145 63. (0.00068) RY*( 9)Al 1 s( 85.31%)p 0.14( 12.34%)d 0.03( 2.35%) 0.0000 0.0000 -0.0038 0.9236 0.0000 0.0270 0.3265 0.0000 0.0236 0.1245 0.0000 0.0000 0.0006 0.0635 0.0002 0.0001 0.0703 0.1207 64. (0.02589) RY*( 1)Al 2 s( 0.14%)p99.99( 20.39%)d99.99( 79.47%) 0.0000 0.0000 0.0299 0.0218 0.0000 -0.1871 0.3880 0.0000 -0.0677 0.1175 0.0000 0.0008 -0.0014 0.6214 -0.0028 -0.0010 0.5696 0.2900 65. (0.02302) RY*( 2)Al 2 s( 0.00%)p 1.00( 19.85%)d 4.04( 80.15%) 0.0000 0.0000 0.0002 0.0003 0.0000 -0.0006 0.0011 0.0000 -0.0004 0.0007 0.0000 -0.2209 0.3870 0.0019 0.8176 0.3647 0.0023 0.0009 66. (0.02014) RY*( 3)Al 2 s( 0.03%)p99.99( 36.66%)d99.99( 63.32%) 0.0000 0.0000 -0.0015 0.0159 0.0000 -0.0589 0.2088 0.0000 0.1649 -0.5406 0.0000 -0.0002 0.0004 0.5291 0.0007 -0.0005 -0.5936 -0.0285 67. (0.00828) RY*( 4)Al 2 s( 0.00%)p 1.00( 1.19%)d82.72( 98.81%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0003 0.0000 0.0000 -0.0006 0.0000 0.0003 -0.1093 0.0002 -0.3612 0.9261 -0.0004 -0.0004 68. (0.00520) RY*( 5)Al 2 s( 1.93%)p33.57( 64.81%)d17.22( 33.26%) 0.0000 0.0000 0.0071 0.1388 0.0000 0.0193 0.5856 0.0000 -0.0347 -0.5510 0.0000 0.0000 -0.0002 -0.5200 0.0003 -0.0002 0.2321 0.0913 69. (0.00311) RY*( 6)Al 2 s( 4.59%)p10.43( 47.86%)d10.36( 47.55%) 0.0000 0.0000 0.0172 0.2135 0.0000 -0.0078 0.4367 0.0000 0.0148 0.5363 0.0000 -0.0001 -0.0026 -0.1554 0.0011 0.0003 -0.4851 0.4648 70. (0.00206) RY*( 7)Al 2 s( 0.00%)p 1.00( 83.46%)d 0.20( 16.54%) 0.0000 0.0000 0.0000 0.0021 0.0000 0.0001 0.0025 0.0000 0.0001 0.0023 0.0000 0.0240 0.9133 -0.0002 -0.4036 -0.0497 -0.0011 -0.0011 71. (0.00187) RY*( 8)Al 2 s( 8.16%)p 3.05( 24.91%)d 8.20( 66.93%) 0.0000 0.0000 -0.0222 0.2848 0.0000 0.0507 0.4034 0.0000 0.0240 0.2885 0.0000 -0.0001 -0.0029 0.0818 0.0013 -0.0002 0.0006 -0.8140 72. (0.00068) RY*( 9)Al 2 s( 85.28%)p 0.14( 12.35%)d 0.03( 2.37%) 0.0000 0.0000 -0.0038 0.9235 0.0000 -0.0271 -0.3267 0.0000 -0.0236 -0.1245 0.0000 0.0000 -0.0007 0.0636 0.0001 -0.0001 0.0702 0.1213 73. (0.00007) RY*( 1)Br 3 s( 13.31%)p 6.51( 86.69%) 74. (0.00005) RY*( 2)Br 3 s( 2.71%)p35.91( 97.29%) 75. (0.00004) RY*( 3)Br 3 s( 0.00%)p 1.00(100.00%) 76. (0.00001) RY*( 4)Br 3 s( 83.99%)p 0.19( 16.01%) 77. (0.00007) RY*( 1)Br 4 s( 13.30%)p 6.52( 86.70%) 78. (0.00005) RY*( 2)Br 4 s( 2.71%)p35.85( 97.29%) 79. (0.00004) RY*( 3)Br 4 s( 0.00%)p 1.00(100.00%) 80. (0.00001) RY*( 4)Br 4 s( 84.00%)p 0.19( 16.00%) 81. (0.00027) RY*( 1)Cl 5 s( 60.53%)p 0.15( 9.11%)d 0.50( 30.37%) 0.0000 0.0000 0.0013 0.7780 0.0000 -0.0149 0.2046 0.0000 0.0079 0.2212 0.0000 0.0000 0.0000 0.5349 -0.0002 -0.0001 0.0737 0.1099 82. (0.00015) RY*( 2)Cl 5 s( 7.97%)p 2.79( 22.25%)d 8.76( 69.78%) 0.0000 0.0000 -0.0082 0.2821 0.0000 0.0049 0.4672 0.0000 -0.0292 -0.0578 0.0000 0.0000 0.0007 -0.4022 0.0001 -0.0012 -0.6349 -0.3647 83. (0.00011) RY*( 3)Cl 5 s( 0.00%)p 1.00( 46.00%)d 1.17( 54.00%) 0.0000 0.0000 0.0000 0.0006 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 -0.0105 -0.6782 -0.0005 0.0721 0.7313 -0.0010 -0.0008 84. (0.00012) RY*( 4)Cl 5 s( 1.17%)p50.53( 59.28%)d33.70( 39.54%) 0.0000 0.0000 0.0100 0.1079 0.0000 0.0171 0.0060 0.0000 0.0356 0.7689 0.0000 0.0000 0.0000 -0.5513 0.0003 0.0000 0.1991 0.2277 85. (0.00007) RY*( 5)Cl 5 s( 0.00%)p 1.00( 50.19%)d 0.99( 49.81%) 86. (0.00004) RY*( 6)Cl 5 s( 7.21%)p 9.98( 71.92%)d 2.90( 20.88%) 87. (0.00001) RY*( 7)Cl 5 s( 21.13%)p 1.33( 28.01%)d 2.41( 50.87%) 88. (0.00001) RY*( 8)Cl 5 s( 0.00%)p 1.00( 3.87%)d24.86( 96.13%) 89. (0.00000) RY*( 9)Cl 5 s( 2.02%)p 4.79( 9.68%)d43.73( 88.30%) 90. (0.00039) RY*( 1)Cl 6 s( 0.37%)p24.62( 9.07%)d99.99( 90.56%) 0.0000 0.0000 -0.0006 0.0607 0.0000 0.0000 -0.0007 0.0000 0.0000 -0.0003 0.0000 -0.0216 -0.3004 0.2242 0.0002 0.0000 0.4016 -0.8331 91. (0.00035) RY*( 2)Cl 6 s( 67.63%)p 0.22( 14.74%)d 0.26( 17.63%) 0.0000 0.0000 0.0005 0.8224 0.0000 0.0000 -0.0005 0.0000 0.0000 -0.0008 0.0000 0.0106 -0.3838 0.2243 0.0001 -0.0002 -0.3424 0.0933 92. (0.00026) RY*( 3)Cl 6 s( 10.58%)p 0.32( 3.37%)d 8.14( 86.06%) 0.0000 0.0000 0.0003 0.3252 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0003 0.0000 0.0073 -0.1834 -0.7222 -0.0003 0.0008 0.5585 0.1645 93. (0.00026) RY*( 4)Cl 6 s( 0.00%)p 1.00( 9.50%)d 9.53( 90.50%) 0.0000 0.0000 0.0000 0.0002 0.0000 -0.0393 0.2778 0.0000 -0.0148 0.1267 0.0000 0.0000 -0.0003 -0.0001 -0.8996 -0.3095 -0.0002 -0.0004 94. (0.00018) RY*( 5)Cl 6 s( 0.00%)p 1.00( 47.55%)d 1.10( 52.45%) 0.0000 0.0000 0.0000 0.0009 0.0000 0.0132 0.6247 0.0000 -0.0124 0.2914 0.0000 0.0000 0.0002 0.0003 0.4332 -0.5804 0.0011 0.0001 95. (0.00014) RY*( 6)Cl 6 s( 0.00%)p 1.00( 43.54%)d 1.30( 56.46%) 0.0000 0.0000 0.0000 0.0004 0.0000 0.0037 0.5615 0.0000 0.0183 0.3461 0.0000 0.0000 -0.0002 0.0006 -0.0366 0.7505 -0.0003 -0.0005 96. (0.00014) RY*( 7)Cl 6 s( 12.80%)p 2.90( 37.11%)d 3.92( 50.10%) 0.0000 0.0000 -0.0091 0.3576 0.0000 -0.0001 -0.0007 0.0000 0.0000 -0.0002 0.0000 0.0220 0.6087 0.4480 -0.0008 0.0006 0.5187 0.1766 97. (0.00005) RY*( 8)Cl 6 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) 98. (0.00002) RY*( 9)Cl 6 s( 8.62%)p 4.16( 35.83%)d 6.44( 55.55%) 99. (0.00027) RY*( 1)Cl 7 s( 60.55%)p 0.15( 9.08%)d 0.50( 30.37%) 0.0000 0.0000 0.0013 0.7781 0.0000 0.0149 -0.2045 0.0000 -0.0079 -0.2207 0.0000 0.0000 -0.0004 0.5350 0.0000 -0.0003 0.0735 0.1098 100. (0.00015) RY*( 2)Cl 7 s( 7.97%)p 2.79( 22.23%)d 8.76( 69.81%) 0.0000 0.0000 -0.0082 0.2821 0.0000 -0.0050 -0.4671 0.0000 0.0292 0.0571 0.0000 0.0000 -0.0003 -0.4028 0.0000 -0.0001 -0.6348 -0.3645 101. (0.00011) RY*( 3)Cl 7 s( 0.00%)p 1.00( 45.96%)d 1.18( 54.04%) 0.0000 0.0000 0.0000 0.0005 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0105 0.6779 0.0001 0.0723 0.7315 -0.0001 0.0000 102. (0.00012) RY*( 4)Cl 7 s( 1.18%)p50.36( 59.31%)d33.54( 39.51%) 0.0000 0.0000 0.0100 0.1081 0.0000 -0.0171 -0.0053 0.0000 -0.0356 -0.7691 0.0000 0.0000 -0.0004 -0.5507 0.0004 0.0003 0.1996 0.2280 103. (0.00007) RY*( 5)Cl 7 s( 0.00%)p 1.00( 50.23%)d 0.99( 49.77%) 104. (0.00004) RY*( 6)Cl 7 s( 7.17%)p10.02( 71.92%)d 2.91( 20.91%) 105. (0.00001) RY*( 7)Cl 7 s( 21.13%)p 1.33( 28.02%)d 2.41( 50.85%) 106. (0.00001) RY*( 8)Cl 7 s( 0.00%)p 1.00( 3.87%)d24.82( 96.13%) 107. (0.00000) RY*( 9)Cl 7 s( 2.02%)p 4.80( 9.69%)d43.74( 88.29%) 108. (0.00039) RY*( 1)Cl 8 s( 0.34%)p26.22( 8.99%)d99.99( 90.66%) 0.0000 0.0000 -0.0006 0.0586 0.0000 0.0000 0.0011 0.0000 0.0000 0.0004 0.0000 0.0216 0.2991 0.2236 -0.0003 0.0002 0.4027 -0.8333 109. (0.00035) RY*( 2)Cl 8 s( 67.51%)p 0.22( 14.79%)d 0.26( 17.70%) 0.0000 0.0000 0.0005 0.8217 0.0000 -0.0001 0.0005 0.0000 0.0000 0.0004 0.0000 -0.0105 0.3844 0.2264 0.0012 -0.0001 -0.3428 0.0905 110. (0.00026) RY*( 3)Cl 8 s( 10.72%)p 0.32( 3.38%)d 8.01( 85.90%) 0.0000 0.0000 0.0003 0.3274 0.0000 0.0000 0.0008 0.0000 -0.0001 -0.0006 0.0000 -0.0073 0.1837 -0.7216 -0.0006 0.0014 0.5578 0.1648 111. (0.00026) RY*( 4)Cl 8 s( 0.00%)p 1.00( 9.45%)d 9.59( 90.55%) 0.0000 0.0000 0.0000 0.0011 0.0000 0.0393 -0.2768 0.0000 0.0148 -0.1269 0.0000 0.0000 0.0005 0.0002 -0.8999 -0.3094 -0.0005 -0.0001 112. (0.00018) RY*( 5)Cl 8 s( 0.00%)p 1.00( 47.47%)d 1.11( 52.53%) 0.0000 0.0000 0.0000 0.0005 0.0000 -0.0131 -0.6244 0.0000 0.0125 -0.2907 0.0000 0.0000 0.0003 -0.0007 0.4326 -0.5815 0.0013 -0.0006 113. (0.00014) RY*( 6)Cl 8 s( 0.00%)p 1.00( 43.67%)d 1.29( 56.33%) 0.0000 0.0000 0.0000 0.0002 0.0000 -0.0037 -0.5623 0.0000 -0.0183 -0.3466 0.0000 0.0000 0.0002 0.0009 -0.0364 0.7497 -0.0004 -0.0006 114. (0.00014) RY*( 7)Cl 8 s( 12.79%)p 2.90( 37.09%)d 3.92( 50.12%) 0.0000 0.0000 -0.0091 0.3576 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0002 0.0000 -0.0220 -0.6086 0.4486 -0.0001 0.0001 0.5183 0.1769 115. (0.00005) RY*( 8)Cl 8 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) 116. (0.00002) RY*( 9)Cl 8 s( 8.62%)p 4.16( 35.87%)d 6.44( 55.51%) 117. (0.07480) BD*( 1)Al 1 -Br 4 ( 78.90%) 0.8882*Al 1 s( 29.64%)p 2.29( 67.81%)d 0.09( 2.55%) 0.0000 0.0001 -0.5444 0.0002 -0.0001 -0.6688 -0.0475 0.0000 0.4767 0.0365 0.0000 0.0002 0.0000 0.1428 0.0001 -0.0001 -0.0233 0.0674 ( 21.10%) -0.4594*Br 4 s( 21.65%)p 3.62( 78.35%) -0.4653 -0.0010 0.7002 0.0182 -0.5409 -0.0170 -0.0002 0.0000 118. (0.13482) BD*( 1)Al 1 -Cl 6 ( 87.94%) 0.9378*Al 1 s( 20.15%)p 3.80( 76.63%)d 0.16( 3.22%) 0.0000 0.0010 -0.4487 -0.0129 -0.0002 0.4959 0.0153 -0.0001 0.2066 0.0046 -0.0002 -0.6894 -0.0461 -0.0619 0.1381 0.0590 -0.0618 -0.0447 ( 12.06%) -0.3473*Cl 6 s( 22.76%)p 3.39( 77.10%)d 0.01( 0.14%) 0.0000 0.0002 -0.4770 -0.0078 0.0000 -0.6568 -0.0005 0.0000 -0.2600 -0.0002 0.0000 0.5215 -0.0048 -0.0070 0.0288 0.0115 -0.0075 -0.0175 119. (0.07895) BD*( 1)Al 1 -Cl 7 ( 82.68%) 0.9093*Al 1 s( 29.96%)p 2.25( 67.41%)d 0.09( 2.63%) 0.0000 0.0001 -0.5472 0.0127 0.0000 -0.1359 -0.0057 0.0000 -0.8081 -0.0506 0.0000 0.0001 0.0000 -0.0234 0.0000 0.0000 0.1444 0.0702 ( 17.32%) -0.4162*Cl 7 s( 28.99%)p 2.44( 70.83%)d 0.01( 0.19%) 0.0000 0.0000 -0.5384 0.0003 0.0000 0.1027 0.0000 0.0000 0.8349 -0.0254 0.0000 0.0000 0.0000 -0.0095 0.0000 0.0000 0.0363 0.0212 120. (0.13496) BD*( 1)Al 1 -Cl 8 ( 87.95%) 0.9378*Al 1 s( 20.13%)p 3.81( 76.65%)d 0.16( 3.22%) 0.0000 -0.0010 0.4485 0.0129 0.0002 -0.4961 -0.0153 0.0001 -0.2066 -0.0046 -0.0002 -0.6894 -0.0461 0.0619 0.1381 0.0590 0.0618 0.0447 ( 12.05%) -0.3471*Cl 8 s( 22.75%)p 3.39( 77.12%)d 0.01( 0.14%) 0.0000 -0.0002 0.4769 0.0078 0.0000 0.6569 0.0006 0.0000 0.2602 0.0002 0.0000 0.5214 -0.0047 0.0070 0.0288 0.0115 0.0075 0.0175 121. (0.07481) BD*( 1)Al 2 -Br 3 ( 78.90%) 0.8882*Al 2 s( 29.64%)p 2.29( 67.81%)d 0.09( 2.55%) 0.0000 -0.0001 0.5444 -0.0002 -0.0001 -0.6689 -0.0475 0.0000 0.4765 0.0365 0.0000 0.0000 0.0000 -0.1428 0.0000 0.0000 0.0234 -0.0674 ( 21.10%) -0.4594*Br 3 s( 21.65%)p 3.62( 78.35%) 0.4653 0.0010 0.7004 0.0182 -0.5407 -0.0170 -0.0001 0.0000 122. (0.07896) BD*( 1)Al 2 -Cl 5 ( 82.68%) 0.9093*Al 2 s( 29.95%)p 2.25( 67.41%)d 0.09( 2.63%) 0.0000 -0.0001 0.5472 -0.0127 0.0000 -0.1358 -0.0057 0.0000 -0.8081 -0.0506 0.0000 0.0002 0.0000 0.0234 0.0000 -0.0001 -0.1444 -0.0702 ( 17.32%) -0.4162*Cl 5 s( 28.99%)p 2.44( 70.83%)d 0.01( 0.19%) 0.0000 0.0000 0.5384 -0.0003 0.0000 0.1029 0.0000 0.0000 0.8349 -0.0254 0.0000 -0.0004 0.0000 0.0095 0.0000 0.0000 -0.0363 -0.0212 123. (0.13496) BD*( 1)Al 2 -Cl 6 ( 87.95%) 0.9378*Al 2 s( 20.13%)p 3.81( 76.65%)d 0.16( 3.22%) 0.0000 0.0010 -0.4485 -0.0129 0.0002 -0.4959 -0.0153 0.0001 -0.2068 -0.0046 -0.0002 -0.6895 -0.0461 -0.0619 -0.1381 -0.0591 -0.0617 -0.0447 ( 12.05%) -0.3472*Cl 6 s( 22.75%)p 3.39( 77.12%)d 0.01( 0.14%) 0.0000 0.0002 -0.4769 -0.0078 0.0000 0.6567 0.0006 0.0000 0.2603 0.0002 0.0000 0.5216 -0.0048 -0.0070 -0.0288 -0.0115 -0.0074 -0.0175 124. (0.13478) BD*( 1)Al 2 -Cl 8 ( 87.94%) 0.9377*Al 2 s( 20.15%)p 3.80( 76.62%)d 0.16( 3.22%) 0.0000 -0.0010 0.4487 0.0128 -0.0002 0.4960 0.0153 -0.0001 0.2066 0.0046 -0.0002 -0.6894 -0.0462 0.0619 -0.1381 -0.0590 0.0618 0.0447 ( 12.06%) -0.3473*Cl 8 s( 22.78%)p 3.38( 77.08%)d 0.01( 0.14%) 0.0000 -0.0002 0.4772 0.0078 0.0000 -0.6566 -0.0005 0.0000 -0.2603 -0.0002 0.0000 0.5215 -0.0048 0.0070 -0.0288 -0.0115 0.0075 0.0175 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 -Br 4 90.0 321.8 90.0 324.4 2.6 -- -- -- 2. BD ( 1)Al 1 -Cl 6 44.9 202.0 36.9 202.4 8.0 126.2 21.6 8.9 3. BD ( 1)Al 1 -Cl 7 90.0 83.3 90.0 80.6 2.7 -- -- -- 4. BD ( 1)Al 1 -Cl 8 135.1 202.1 143.1 202.4 8.0 53.9 21.6 8.9 5. BD ( 1)Al 2 -Br 3 90.0 141.8 90.0 144.4 2.6 -- -- -- 6. BD ( 1)Al 2 -Cl 5 90.0 263.3 90.0 260.6 2.7 -- -- -- 7. BD ( 1)Al 2 -Cl 6 44.9 22.1 36.9 22.5 8.0 126.2 201.6 8.9 8. BD ( 1)Al 2 -Cl 8 135.1 22.1 143.1 22.4 8.0 53.8 201.6 8.9 40. LP ( 2)Br 3 -- -- 89.9 231.7 -- -- -- -- 41. LP ( 3)Br 3 -- -- 179.9 229.4 -- -- -- -- 43. LP ( 2)Br 4 -- -- 90.0 51.7 -- -- -- -- 44. LP ( 3)Br 4 -- -- 0.0 0.0 -- -- -- -- 45. LP ( 1)Cl 5 -- -- 90.0 264.0 -- -- -- -- 46. LP ( 2)Cl 5 -- -- 89.9 173.3 -- -- -- -- 47. LP ( 3)Cl 5 -- -- 0.1 12.8 -- -- -- -- 48. LP ( 1)Cl 6 -- -- 0.0 0.0 -- -- -- -- 49. LP ( 2)Cl 6 -- -- 90.0 111.6 -- -- -- -- 50. LP ( 1)Cl 7 -- -- 90.0 84.0 -- -- -- -- 51. LP ( 2)Cl 7 -- -- 90.1 353.3 -- -- -- -- 52. LP ( 3)Cl 7 -- -- 0.1 355.1 -- -- -- -- 53. LP ( 1)Cl 8 -- -- 180.0 0.0 -- -- -- -- 54. LP ( 2)Cl 8 -- -- 90.0 111.6 -- -- -- -- 118. BD*( 1)Al 1 -Cl 6 44.9 202.0 36.9 202.4 8.0 126.2 21.6 8.9 120. BD*( 1)Al 1 -Cl 8 135.1 202.1 143.1 202.4 8.0 53.9 21.6 8.9 123. BD*( 1)Al 2 -Cl 6 44.9 22.1 36.9 22.5 8.0 126.2 201.6 8.9 124. BD*( 1)Al 2 -Cl 8 135.1 22.1 143.1 22.4 8.0 53.8 201.6 8.9 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 -Br 4 /118. BD*( 1)Al 1 -Cl 6 2.73 0.58 0.036 1. BD ( 1)Al 1 -Br 4 /119. BD*( 1)Al 1 -Cl 7 1.85 0.66 0.032 1. BD ( 1)Al 1 -Br 4 /120. BD*( 1)Al 1 -Cl 8 2.73 0.58 0.036 2. BD ( 1)Al 1 -Cl 6 / 56. RY*( 2)Al 1 0.54 1.06 0.021 2. BD ( 1)Al 1 -Cl 6 / 70. RY*( 7)Al 2 0.53 0.88 0.019 2. BD ( 1)Al 1 -Cl 6 /117. BD*( 1)Al 1 -Br 4 1.23 0.79 0.028 2. BD ( 1)Al 1 -Cl 6 /119. BD*( 1)Al 1 -Cl 7 1.13 0.78 0.027 2. BD ( 1)Al 1 -Cl 6 /120. BD*( 1)Al 1 -Cl 8 2.87 0.70 0.041 2. BD ( 1)Al 1 -Cl 6 /121. BD*( 1)Al 2 -Br 3 0.81 0.79 0.023 2. BD ( 1)Al 1 -Cl 6 /122. BD*( 1)Al 2 -Cl 5 0.51 0.78 0.018 2. BD ( 1)Al 1 -Cl 6 /123. BD*( 1)Al 2 -Cl 6 0.89 0.70 0.023 2. BD ( 1)Al 1 -Cl 6 /124. BD*( 1)Al 2 -Cl 8 2.32 0.70 0.037 3. BD ( 1)Al 1 -Cl 7 / 57. RY*( 3)Al 1 0.90 1.10 0.028 3. BD ( 1)Al 1 -Cl 7 /117. BD*( 1)Al 1 -Br 4 0.91 0.84 0.025 3. BD ( 1)Al 1 -Cl 7 /118. BD*( 1)Al 1 -Cl 6 1.75 0.75 0.033 3. BD ( 1)Al 1 -Cl 7 /120. BD*( 1)Al 1 -Cl 8 1.75 0.75 0.033 4. BD ( 1)Al 1 -Cl 8 / 56. RY*( 2)Al 1 0.54 1.06 0.021 4. BD ( 1)Al 1 -Cl 8 / 70. RY*( 7)Al 2 0.53 0.88 0.019 4. BD ( 1)Al 1 -Cl 8 /117. BD*( 1)Al 1 -Br 4 1.23 0.79 0.028 4. BD ( 1)Al 1 -Cl 8 /118. BD*( 1)Al 1 -Cl 6 2.86 0.70 0.041 4. BD ( 1)Al 1 -Cl 8 /119. BD*( 1)Al 1 -Cl 7 1.13 0.78 0.027 4. BD ( 1)Al 1 -Cl 8 /121. BD*( 1)Al 2 -Br 3 0.81 0.79 0.023 4. BD ( 1)Al 1 -Cl 8 /122. BD*( 1)Al 2 -Cl 5 0.51 0.78 0.018 4. BD ( 1)Al 1 -Cl 8 /123. BD*( 1)Al 2 -Cl 6 2.33 0.70 0.037 4. BD ( 1)Al 1 -Cl 8 /124. BD*( 1)Al 2 -Cl 8 0.89 0.70 0.023 5. BD ( 1)Al 2 -Br 3 /122. BD*( 1)Al 2 -Cl 5 1.85 0.66 0.032 5. BD ( 1)Al 2 -Br 3 /123. BD*( 1)Al 2 -Cl 6 2.72 0.58 0.036 5. BD ( 1)Al 2 -Br 3 /124. BD*( 1)Al 2 -Cl 8 2.72 0.58 0.036 6. BD ( 1)Al 2 -Cl 5 / 66. RY*( 3)Al 2 0.90 1.10 0.028 6. BD ( 1)Al 2 -Cl 5 /121. BD*( 1)Al 2 -Br 3 0.92 0.84 0.025 6. BD ( 1)Al 2 -Cl 5 /123. BD*( 1)Al 2 -Cl 6 1.75 0.75 0.033 6. BD ( 1)Al 2 -Cl 5 /124. BD*( 1)Al 2 -Cl 8 1.74 0.75 0.033 7. BD ( 1)Al 2 -Cl 6 / 61. RY*( 7)Al 1 0.53 0.88 0.019 7. BD ( 1)Al 2 -Cl 6 / 65. RY*( 2)Al 2 0.54 1.06 0.021 7. BD ( 1)Al 2 -Cl 6 /117. BD*( 1)Al 1 -Br 4 0.81 0.79 0.023 7. BD ( 1)Al 2 -Cl 6 /118. BD*( 1)Al 1 -Cl 6 0.89 0.70 0.023 7. BD ( 1)Al 2 -Cl 6 /119. BD*( 1)Al 1 -Cl 7 0.51 0.78 0.018 7. BD ( 1)Al 2 -Cl 6 /120. BD*( 1)Al 1 -Cl 8 2.33 0.70 0.037 7. BD ( 1)Al 2 -Cl 6 /121. BD*( 1)Al 2 -Br 3 1.23 0.79 0.028 7. BD ( 1)Al 2 -Cl 6 /122. BD*( 1)Al 2 -Cl 5 1.13 0.78 0.027 7. BD ( 1)Al 2 -Cl 6 /124. BD*( 1)Al 2 -Cl 8 2.86 0.70 0.041 8. BD ( 1)Al 2 -Cl 8 / 61. RY*( 7)Al 1 0.53 0.88 0.019 8. BD ( 1)Al 2 -Cl 8 / 65. RY*( 2)Al 2 0.53 1.06 0.021 8. BD ( 1)Al 2 -Cl 8 /117. BD*( 1)Al 1 -Br 4 0.81 0.79 0.023 8. BD ( 1)Al 2 -Cl 8 /118. BD*( 1)Al 1 -Cl 6 2.32 0.70 0.037 8. BD ( 1)Al 2 -Cl 8 /119. BD*( 1)Al 1 -Cl 7 0.51 0.78 0.018 8. BD ( 1)Al 2 -Cl 8 /120. BD*( 1)Al 1 -Cl 8 0.89 0.70 0.023 8. BD ( 1)Al 2 -Cl 8 /121. BD*( 1)Al 2 -Br 3 1.23 0.79 0.028 8. BD ( 1)Al 2 -Cl 8 /122. BD*( 1)Al 2 -Cl 5 1.13 0.78 0.027 8. BD ( 1)Al 2 -Cl 8 /123. BD*( 1)Al 2 -Cl 6 2.87 0.70 0.041 10. CR ( 2)Al 1 /123. BD*( 1)Al 2 -Cl 6 0.94 4.80 0.062 10. CR ( 2)Al 1 /124. BD*( 1)Al 2 -Cl 8 0.94 4.80 0.062 15. CR ( 2)Al 2 /118. BD*( 1)Al 1 -Cl 6 0.94 4.80 0.062 15. CR ( 2)Al 2 /120. BD*( 1)Al 1 -Cl 8 0.94 4.80 0.062 20. CR ( 2)Cl 5 / 64. RY*( 1)Al 2 0.54 10.17 0.066 20. CR ( 2)Cl 5 / 66. RY*( 3)Al 2 2.00 10.16 0.128 20. CR ( 2)Cl 5 / 69. RY*( 6)Al 2 0.66 10.07 0.073 25. CR ( 2)Cl 6 / 55. RY*( 1)Al 1 0.51 10.44 0.065 25. CR ( 2)Cl 6 / 56. RY*( 2)Al 1 0.73 10.45 0.078 25. CR ( 2)Cl 6 / 64. RY*( 1)Al 2 0.50 10.44 0.065 25. CR ( 2)Cl 6 / 65. RY*( 2)Al 2 0.74 10.45 0.079 30. CR ( 2)Cl 7 / 55. RY*( 1)Al 1 0.54 10.17 0.066 30. CR ( 2)Cl 7 / 57. RY*( 3)Al 1 2.01 10.16 0.128 30. CR ( 2)Cl 7 / 60. RY*( 6)Al 1 0.66 10.07 0.073 35. CR ( 2)Cl 8 / 55. RY*( 1)Al 1 0.50 10.44 0.065 35. CR ( 2)Cl 8 / 56. RY*( 2)Al 1 0.73 10.45 0.079 35. CR ( 2)Cl 8 / 64. RY*( 1)Al 2 0.51 10.44 0.066 35. CR ( 2)Cl 8 / 65. RY*( 2)Al 2 0.73 10.45 0.078 39. LP ( 1)Br 3 / 64. RY*( 1)Al 2 0.59 1.01 0.022 39. LP ( 1)Br 3 / 66. RY*( 3)Al 2 1.42 1.00 0.034 39. LP ( 1)Br 3 / 68. RY*( 5)Al 2 1.51 0.97 0.034 39. LP ( 1)Br 3 / 73. RY*( 1)Br 3 0.66 4.33 0.048 39. LP ( 1)Br 3 / 76. RY*( 4)Br 3 0.86 16.34 0.106 39. LP ( 1)Br 3 /122. BD*( 1)Al 2 -Cl 5 0.90 0.73 0.023 40. LP ( 2)Br 3 / 64. RY*( 1)Al 2 1.56 0.70 0.030 40. LP ( 2)Br 3 / 69. RY*( 6)Al 2 0.57 0.59 0.017 40. LP ( 2)Br 3 /122. BD*( 1)Al 2 -Cl 5 6.03 0.42 0.045 40. LP ( 2)Br 3 /123. BD*( 1)Al 2 -Cl 6 2.79 0.34 0.028 40. LP ( 2)Br 3 /124. BD*( 1)Al 2 -Cl 8 2.83 0.34 0.028 41. LP ( 3)Br 3 / 65. RY*( 2)Al 2 0.97 0.70 0.024 41. LP ( 3)Br 3 / 67. RY*( 4)Al 2 1.25 0.71 0.027 41. LP ( 3)Br 3 /123. BD*( 1)Al 2 -Cl 6 5.98 0.34 0.041 41. LP ( 3)Br 3 /124. BD*( 1)Al 2 -Cl 8 5.93 0.34 0.041 42. LP ( 1)Br 4 / 55. RY*( 1)Al 1 0.59 1.01 0.022 42. LP ( 1)Br 4 / 57. RY*( 3)Al 1 1.42 1.00 0.034 42. LP ( 1)Br 4 / 59. RY*( 5)Al 1 1.51 0.97 0.034 42. LP ( 1)Br 4 / 77. RY*( 1)Br 4 0.66 4.33 0.048 42. LP ( 1)Br 4 / 80. RY*( 4)Br 4 0.86 16.34 0.106 42. LP ( 1)Br 4 /119. BD*( 1)Al 1 -Cl 7 0.90 0.73 0.023 43. LP ( 2)Br 4 / 55. RY*( 1)Al 1 1.56 0.70 0.030 43. LP ( 2)Br 4 / 60. RY*( 6)Al 1 0.57 0.59 0.017 43. LP ( 2)Br 4 /118. BD*( 1)Al 1 -Cl 6 2.82 0.34 0.028 43. LP ( 2)Br 4 /119. BD*( 1)Al 1 -Cl 7 6.03 0.42 0.045 43. LP ( 2)Br 4 /120. BD*( 1)Al 1 -Cl 8 2.81 0.34 0.028 44. LP ( 3)Br 4 / 56. RY*( 2)Al 1 0.97 0.70 0.024 44. LP ( 3)Br 4 / 58. RY*( 4)Al 1 1.25 0.71 0.027 44. LP ( 3)Br 4 /118. BD*( 1)Al 1 -Cl 6 5.95 0.34 0.041 44. LP ( 3)Br 4 /120. BD*( 1)Al 1 -Cl 8 5.96 0.34 0.041 45. LP ( 1)Cl 5 / 64. RY*( 1)Al 2 0.60 1.28 0.025 45. LP ( 1)Cl 5 / 66. RY*( 3)Al 2 2.50 1.26 0.050 45. LP ( 1)Cl 5 / 69. RY*( 6)Al 2 0.92 1.17 0.029 45. LP ( 1)Cl 5 /121. BD*( 1)Al 2 -Br 3 1.23 1.00 0.032 46. LP ( 2)Cl 5 / 64. RY*( 1)Al 2 2.50 0.73 0.038 46. LP ( 2)Cl 5 / 66. RY*( 3)Al 2 0.71 0.72 0.020 46. LP ( 2)Cl 5 / 73. RY*( 1)Br 3 0.65 4.04 0.047 46. LP ( 2)Cl 5 / 76. RY*( 4)Br 3 0.82 16.06 0.104 46. LP ( 2)Cl 5 /121. BD*( 1)Al 2 -Br 3 7.37 0.45 0.052 46. LP ( 2)Cl 5 /123. BD*( 1)Al 2 -Cl 6 3.13 0.37 0.031 46. LP ( 2)Cl 5 /124. BD*( 1)Al 2 -Cl 8 3.15 0.37 0.031 47. LP ( 3)Cl 5 / 65. RY*( 2)Al 2 1.30 0.73 0.028 47. LP ( 3)Cl 5 / 67. RY*( 4)Al 2 1.92 0.75 0.034 47. LP ( 3)Cl 5 /123. BD*( 1)Al 2 -Cl 6 6.26 0.37 0.044 47. LP ( 3)Cl 5 /124. BD*( 1)Al 2 -Cl 8 6.22 0.37 0.043 48. LP ( 1)Cl 6 / 55. RY*( 1)Al 1 0.54 1.19 0.023 48. LP ( 1)Cl 6 / 56. RY*( 2)Al 1 1.00 1.20 0.031 48. LP ( 1)Cl 6 / 64. RY*( 1)Al 2 0.53 1.19 0.023 48. LP ( 1)Cl 6 / 65. RY*( 2)Al 2 1.01 1.20 0.031 49. LP ( 2)Cl 6 /117. BD*( 1)Al 1 -Br 4 3.14 0.51 0.036 49. LP ( 2)Cl 6 /119. BD*( 1)Al 1 -Cl 7 2.94 0.51 0.035 49. LP ( 2)Cl 6 /121. BD*( 1)Al 2 -Br 3 3.14 0.51 0.036 49. LP ( 2)Cl 6 /122. BD*( 1)Al 2 -Cl 5 2.94 0.51 0.035 50. LP ( 1)Cl 7 / 55. RY*( 1)Al 1 0.60 1.28 0.025 50. LP ( 1)Cl 7 / 57. RY*( 3)Al 1 2.50 1.26 0.050 50. LP ( 1)Cl 7 / 60. RY*( 6)Al 1 0.92 1.17 0.029 50. LP ( 1)Cl 7 /117. BD*( 1)Al 1 -Br 4 1.23 1.00 0.032 51. LP ( 2)Cl 7 / 55. RY*( 1)Al 1 2.50 0.73 0.038 51. LP ( 2)Cl 7 / 57. RY*( 3)Al 1 0.71 0.72 0.020 51. LP ( 2)Cl 7 / 77. RY*( 1)Br 4 0.65 4.04 0.047 51. LP ( 2)Cl 7 / 80. RY*( 4)Br 4 0.82 16.06 0.104 51. LP ( 2)Cl 7 /117. BD*( 1)Al 1 -Br 4 7.37 0.45 0.052 51. LP ( 2)Cl 7 /118. BD*( 1)Al 1 -Cl 6 3.16 0.37 0.031 51. LP ( 2)Cl 7 /120. BD*( 1)Al 1 -Cl 8 3.12 0.37 0.031 52. LP ( 3)Cl 7 / 56. RY*( 2)Al 1 1.30 0.73 0.028 52. LP ( 3)Cl 7 / 58. RY*( 4)Al 1 1.92 0.75 0.034 52. LP ( 3)Cl 7 /118. BD*( 1)Al 1 -Cl 6 6.22 0.37 0.043 52. LP ( 3)Cl 7 /120. BD*( 1)Al 1 -Cl 8 6.26 0.37 0.044 53. LP ( 1)Cl 8 / 55. RY*( 1)Al 1 0.53 1.19 0.023 53. LP ( 1)Cl 8 / 56. RY*( 2)Al 1 1.01 1.20 0.031 53. LP ( 1)Cl 8 / 64. RY*( 1)Al 2 0.54 1.19 0.023 53. LP ( 1)Cl 8 / 65. RY*( 2)Al 2 1.00 1.20 0.031 54. LP ( 2)Cl 8 /117. BD*( 1)Al 1 -Br 4 3.14 0.51 0.036 54. LP ( 2)Cl 8 /119. BD*( 1)Al 1 -Cl 7 2.94 0.51 0.035 54. LP ( 2)Cl 8 /121. BD*( 1)Al 2 -Br 3 3.15 0.51 0.036 54. LP ( 2)Cl 8 /122. BD*( 1)Al 2 -Cl 5 2.95 0.51 0.035 118. BD*( 1)Al 1 -Cl 6 / 55. RY*( 1)Al 1 1.29 0.36 0.068 118. BD*( 1)Al 1 -Cl 6 / 56. RY*( 2)Al 1 3.19 0.36 0.108 118. BD*( 1)Al 1 -Cl 6 / 93. RY*( 4)Cl 6 0.65 1.01 0.088 118. BD*( 1)Al 1 -Cl 6 /117. BD*( 1)Al 1 -Br 4 2.79 0.09 0.043 118. BD*( 1)Al 1 -Cl 6 /119. BD*( 1)Al 1 -Cl 7 1.83 0.08 0.034 120. BD*( 1)Al 1 -Cl 8 / 55. RY*( 1)Al 1 1.28 0.36 0.067 120. BD*( 1)Al 1 -Cl 8 / 56. RY*( 2)Al 1 3.20 0.37 0.109 120. BD*( 1)Al 1 -Cl 8 /111. RY*( 4)Cl 8 0.65 1.01 0.088 120. BD*( 1)Al 1 -Cl 8 /117. BD*( 1)Al 1 -Br 4 2.78 0.09 0.043 120. BD*( 1)Al 1 -Cl 8 /119. BD*( 1)Al 1 -Cl 7 1.83 0.08 0.034 123. BD*( 1)Al 2 -Cl 6 / 64. RY*( 1)Al 2 1.27 0.36 0.067 123. BD*( 1)Al 2 -Cl 6 / 65. RY*( 2)Al 2 3.20 0.37 0.109 123. BD*( 1)Al 2 -Cl 6 / 93. RY*( 4)Cl 6 0.65 1.01 0.088 123. BD*( 1)Al 2 -Cl 6 /121. BD*( 1)Al 2 -Br 3 2.78 0.09 0.043 123. BD*( 1)Al 2 -Cl 6 /122. BD*( 1)Al 2 -Cl 5 1.83 0.08 0.034 124. BD*( 1)Al 2 -Cl 8 / 64. RY*( 1)Al 2 1.30 0.36 0.068 124. BD*( 1)Al 2 -Cl 8 / 65. RY*( 2)Al 2 3.18 0.36 0.108 124. BD*( 1)Al 2 -Cl 8 /111. RY*( 4)Cl 8 0.65 1.01 0.088 124. BD*( 1)Al 2 -Cl 8 /121. BD*( 1)Al 2 -Br 3 2.79 0.09 0.043 124. BD*( 1)Al 2 -Cl 8 /122. BD*( 1)Al 2 -Cl 5 1.84 0.08 0.034 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Al2Cl4Br2) 1. BD ( 1)Al 1 -Br 4 1.96926 -0.55259 120(g),118(g),119(g) 2. BD ( 1)Al 1 -Cl 6 1.96824 -0.67347 120(g),124(v),117(g),119(g) 123(g),121(v),70(v),56(g) 122(v) 3. BD ( 1)Al 1 -Cl 7 1.97669 -0.72695 118(g),120(g),117(g),57(g) 4. BD ( 1)Al 1 -Cl 8 1.96821 -0.67326 118(g),123(v),117(g),119(g) 124(g),121(v),56(g),70(v) 122(v) 5. BD ( 1)Al 2 -Br 3 1.96927 -0.55255 123(g),124(g),122(g) 6. BD ( 1)Al 2 -Cl 5 1.97670 -0.72692 123(g),124(g),121(g),66(g) 7. BD ( 1)Al 2 -Cl 6 1.96822 -0.67321 124(g),120(v),121(g),122(g) 118(g),117(v),65(g),61(v) 119(v) 8. BD ( 1)Al 2 -Cl 8 1.96825 -0.67373 123(g),118(v),121(g),122(g) 120(g),117(v),61(v),65(g) 119(v) 9. CR ( 1)Al 1 2.00000 -55.60927 10. CR ( 2)Al 1 1.99943 -4.77082 123(v),124(v) 11. CR ( 3)Al 1 1.99993 -2.80158 12. CR ( 4)Al 1 1.99995 -2.79923 13. CR ( 5)Al 1 1.99991 -2.80337 14. CR ( 1)Al 2 2.00000 -55.60922 15. CR ( 2)Al 2 1.99943 -4.77078 120(v),118(v) 16. CR ( 3)Al 2 1.99993 -2.80154 17. CR ( 4)Al 2 1.99995 -2.79919 18. CR ( 5)Al 2 1.99991 -2.80333 19. CR ( 1)Cl 5 2.00000 -100.87465 20. CR ( 2)Cl 5 1.99977 -9.78157 66(v),69(v),64(v) 21. CR ( 3)Cl 5 1.99998 -7.22191 22. CR ( 4)Cl 5 1.99994 -7.22618 23. CR ( 5)Cl 5 1.99999 -7.22207 24. CR ( 1)Cl 6 2.00000 -100.72228 25. CR ( 2)Cl 6 1.99979 -10.05798 65(v),56(v),55(v),64(v) 26. CR ( 3)Cl 6 1.99994 -7.27999 27. CR ( 4)Cl 6 1.99998 -7.27716 28. CR ( 5)Cl 6 1.99997 -7.27986 29. CR ( 1)Cl 7 2.00000 -100.87469 30. CR ( 2)Cl 7 1.99977 -9.78158 57(v),60(v),55(v) 31. CR ( 3)Cl 7 1.99998 -7.22194 32. CR ( 4)Cl 7 1.99994 -7.22621 33. CR ( 5)Cl 7 1.99999 -7.22210 34. CR ( 1)Cl 8 2.00000 -100.72233 35. CR ( 2)Cl 8 1.99979 -10.05799 56(v),65(v),64(v),55(v) 36. CR ( 3)Cl 8 1.99994 -7.28004 37. CR ( 4)Cl 8 1.99998 -7.27721 38. CR ( 5)Cl 8 1.99997 -7.27991 39. LP ( 1)Br 3 1.97996 -0.62592 68(v),66(v),122(v),76(g) 73(g),64(v) 40. LP ( 2)Br 3 1.92815 -0.31074 122(v),124(v),123(v),64(v) 69(v) 41. LP ( 3)Br 3 1.91963 -0.31206 123(v),124(v),67(v),65(v) 42. LP ( 1)Br 4 1.97996 -0.62597 59(v),57(v),119(v),80(g) 77(g),55(v) 43. LP ( 2)Br 4 1.92814 -0.31078 119(v),118(v),120(v),55(v) 60(v) 44. LP ( 3)Br 4 1.91962 -0.31211 120(v),118(v),58(v),56(v) 45. LP ( 1)Cl 5 1.98350 -0.89061 66(v),121(v),69(v),64(v) 46. LP ( 2)Cl 5 1.93150 -0.34146 121(v),124(v),123(v),64(v) 76(r),66(v),73(r) 47. LP ( 3)Cl 5 1.92442 -0.34350 123(v),124(v),67(v),65(v) 48. LP ( 1)Cl 6 1.98242 -0.80907 65(v),56(v),55(v),64(v) 49. LP ( 2)Cl 6 1.95291 -0.39710 117(v),121(v),119(v),122(v) 50. LP ( 1)Cl 7 1.98350 -0.89065 57(v),117(v),60(v),55(v) 51. LP ( 2)Cl 7 1.93149 -0.34149 117(v),118(v),120(v),55(v) 80(r),57(v),77(r) 52. LP ( 3)Cl 7 1.92441 -0.34353 120(v),118(v),58(v),56(v) 53. LP ( 1)Cl 8 1.98241 -0.80902 56(v),65(v),64(v),55(v) 54. LP ( 2)Cl 8 1.95289 -0.39715 121(v),117(v),122(v),119(v) 55. RY*( 1)Al 1 0.02589 0.38565 56. RY*( 2)Al 1 0.02301 0.39086 57. RY*( 3)Al 1 0.02014 0.37414 58. RY*( 4)Al 1 0.00828 0.40265 59. RY*( 5)Al 1 0.00520 0.34101 60. RY*( 6)Al 1 0.00311 0.28380 61. RY*( 7)Al 1 0.00206 0.20991 62. RY*( 8)Al 1 0.00187 0.36978 63. RY*( 9)Al 1 0.00068 0.19472 64. RY*( 1)Al 2 0.02589 0.38564 65. RY*( 2)Al 2 0.02302 0.39091 66. RY*( 3)Al 2 0.02014 0.37421 67. RY*( 4)Al 2 0.00828 0.40268 68. RY*( 5)Al 2 0.00520 0.34101 69. RY*( 6)Al 2 0.00311 0.28404 70. RY*( 7)Al 2 0.00206 0.20994 71. RY*( 8)Al 2 0.00187 0.36960 72. RY*( 9)Al 2 0.00068 0.19472 73. RY*( 1)Br 3 0.00007 3.70244 74. RY*( 2)Br 3 0.00005 0.80596 75. RY*( 3)Br 3 0.00004 0.55473 76. RY*( 4)Br 3 0.00001 15.71405 77. RY*( 1)Br 4 0.00007 3.69972 78. RY*( 2)Br 4 0.00005 0.80680 79. RY*( 3)Br 4 0.00004 0.55470 80. RY*( 4)Br 4 0.00001 15.71576 81. RY*( 1)Cl 5 0.00027 0.79680 82. RY*( 2)Cl 5 0.00015 0.89394 83. RY*( 3)Cl 5 0.00011 0.64784 84. RY*( 4)Cl 5 0.00012 0.57384 85. RY*( 5)Cl 5 0.00007 0.75552 86. RY*( 6)Cl 5 0.00004 0.71840 87. RY*( 7)Cl 5 0.00001 0.73705 88. RY*( 8)Cl 5 0.00001 0.84353 89. RY*( 9)Cl 5 0.00000 0.81857 90. RY*( 1)Cl 6 0.00039 0.75245 91. RY*( 2)Cl 6 0.00035 0.76810 92. RY*( 3)Cl 6 0.00026 0.80506 93. RY*( 4)Cl 6 0.00026 1.03292 94. RY*( 5)Cl 6 0.00018 0.69485 95. RY*( 6)Cl 6 0.00014 0.67220 96. RY*( 7)Cl 6 0.00014 0.63280 97. RY*( 8)Cl 6 0.00005 0.52106 98. RY*( 9)Cl 6 0.00002 0.77068 99. RY*( 1)Cl 7 0.00027 0.79685 100. RY*( 2)Cl 7 0.00015 0.89409 101. RY*( 3)Cl 7 0.00011 0.64797 102. RY*( 4)Cl 7 0.00012 0.57364 103. RY*( 5)Cl 7 0.00007 0.75534 104. RY*( 6)Cl 7 0.00004 0.71849 105. RY*( 7)Cl 7 0.00001 0.73691 106. RY*( 8)Cl 7 0.00001 0.84350 107. RY*( 9)Cl 7 0.00000 0.81851 108. RY*( 1)Cl 8 0.00039 0.75269 109. RY*( 2)Cl 8 0.00035 0.76788 110. RY*( 3)Cl 8 0.00026 0.80496 111. RY*( 4)Cl 8 0.00026 1.03289 112. RY*( 5)Cl 8 0.00018 0.69514 113. RY*( 6)Cl 8 0.00014 0.67186 114. RY*( 7)Cl 8 0.00014 0.63289 115. RY*( 8)Cl 8 0.00005 0.52112 116. RY*( 9)Cl 8 0.00002 0.77056 117. BD*( 1)Al 1 -Br 4 0.07480 0.11258 118. BD*( 1)Al 1 -Cl 6 0.13482 0.02586 123(g),120(g),124(v),56(g) 117(g),119(g),55(g),93(g) 119. BD*( 1)Al 1 -Cl 7 0.07895 0.10880 120. BD*( 1)Al 1 -Cl 8 0.13496 0.02565 123(v),124(g),118(g),56(g) 117(g),119(g),55(g),111(g) 121. BD*( 1)Al 2 -Br 3 0.07481 0.11261 122. BD*( 1)Al 2 -Cl 5 0.07896 0.10882 123. BD*( 1)Al 2 -Cl 6 0.13496 0.02568 118(g),120(v),124(g),65(g) 121(g),122(g),64(g),93(g) 124. BD*( 1)Al 2 -Cl 8 0.13478 0.02600 120(g),123(g),118(v),65(g) 121(g),122(g),64(g),111(g) ------------------------------- Total Lewis 162.96695 ( 99.3701%) Valence non-Lewis 0.84705 ( 0.5165%) Rydberg non-Lewis 0.18600 ( 0.1134%) ------------------------------- Total unit 1 164.00000 (100.0000%) Charge unit 1 0.00000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.5199 -1.5214 -0.6913 0.0013 0.0021 0.0023 Low frequencies --- 18.1634 49.1614 72.8885 Diagonal vibrational polarizability: 98.4791723 72.2650220 41.2242458 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 18.1633 49.1614 72.8885 Red. masses -- 43.7660 46.9646 52.1928 Frc consts -- 0.0085 0.0669 0.1634 IR Inten -- 0.4675 0.0732 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 -0.07 -0.12 0.00 0.00 0.00 -0.16 -0.19 0.15 0.00 2 13 -0.07 -0.12 0.00 0.00 0.00 -0.16 0.19 -0.15 0.00 3 35 0.21 0.24 0.00 0.00 0.00 0.38 0.43 0.13 0.00 4 35 0.21 0.24 0.00 0.00 0.00 0.38 -0.43 -0.13 0.00 5 17 -0.47 -0.07 0.00 0.00 0.00 -0.55 0.45 -0.17 0.00 6 17 0.04 -0.39 0.00 0.00 0.00 -0.17 0.00 0.00 0.07 7 17 -0.47 -0.07 0.00 0.00 0.00 -0.55 -0.45 0.17 0.00 8 17 0.04 -0.39 0.00 0.00 0.00 -0.17 0.00 0.00 -0.07 4 5 6 A A A Frequencies -- 104.9055 109.2939 117.4048 Red. masses -- 39.5448 36.5420 34.6950 Frc consts -- 0.2564 0.2572 0.2818 IR Inten -- 0.0000 0.0000 8.6435 Atom AN X Y Z X Y Z X Y Z 1 13 -0.06 0.29 0.00 0.00 0.00 -0.11 0.00 0.00 -0.33 2 13 0.06 -0.29 0.00 0.00 0.00 0.11 0.00 0.00 -0.33 3 35 0.21 -0.15 0.00 0.00 0.00 -0.14 0.00 0.00 0.13 4 35 -0.21 0.15 0.00 0.00 0.00 0.14 0.00 0.00 0.13 5 17 -0.54 -0.22 0.00 0.00 0.00 0.22 0.00 0.00 0.42 6 17 0.00 0.00 -0.04 0.33 -0.56 0.00 0.00 0.00 -0.45 7 17 0.54 0.22 0.00 0.00 0.00 -0.22 0.00 0.00 0.41 8 17 0.00 0.00 0.04 -0.33 0.56 0.00 0.00 0.00 -0.45 7 8 9 A A A Frequencies -- 119.6358 157.2593 159.4177 Red. masses -- 37.6825 31.3051 39.3941 Frc consts -- 0.3178 0.4561 0.5899 IR Inten -- 12.7658 0.0000 6.3597 Atom AN X Y Z X Y Z X Y Z 1 13 -0.25 -0.19 0.00 0.00 0.00 0.52 0.03 -0.18 0.00 2 13 -0.25 -0.19 0.00 0.00 0.00 -0.52 0.03 -0.18 0.00 3 35 0.04 0.22 0.00 0.00 0.00 0.09 0.22 -0.09 0.00 4 35 0.04 0.22 0.00 0.00 0.00 -0.09 0.22 -0.09 0.00 5 17 0.41 -0.28 0.00 0.00 0.00 0.27 -0.25 -0.16 0.00 6 17 -0.32 -0.06 0.00 -0.32 -0.21 0.00 -0.28 0.50 0.00 7 17 0.41 -0.28 0.00 0.00 0.00 -0.27 -0.25 -0.16 0.00 8 17 -0.32 -0.06 0.00 0.32 0.21 0.00 -0.28 0.49 0.00 10 11 12 A A A Frequencies -- 191.6829 263.4848 279.8779 Red. masses -- 36.5377 31.0031 37.8719 Frc consts -- 0.7910 1.2681 1.7479 IR Inten -- 0.0000 0.0013 29.1784 Atom AN X Y Z X Y Z X Y Z 1 13 -0.31 -0.30 0.00 0.00 0.00 0.50 0.04 0.21 0.00 2 13 0.31 0.30 0.00 0.00 0.00 -0.50 0.04 0.21 0.00 3 35 0.13 -0.18 0.00 0.00 0.00 -0.01 0.16 -0.13 0.00 4 35 -0.13 0.18 0.00 0.00 0.00 0.01 0.16 -0.13 0.00 5 17 -0.07 0.43 0.00 0.00 0.00 -0.04 0.07 0.38 0.00 6 17 0.00 0.00 0.27 0.46 0.19 0.00 -0.45 -0.24 0.00 7 17 0.07 -0.43 0.00 0.00 0.00 0.04 0.07 0.38 0.00 8 17 0.00 0.00 -0.27 -0.46 -0.19 0.00 -0.46 -0.25 0.00 13 14 15 A A A Frequencies -- 307.7851 412.9413 421.0699 Red. masses -- 36.4763 29.3580 30.1919 Frc consts -- 2.0359 2.9495 3.1539 IR Inten -- 0.0000 149.5326 437.8197 Atom AN X Y Z X Y Z X Y Z 1 13 -0.10 0.11 0.00 0.02 0.00 0.59 0.64 0.02 -0.02 2 13 0.10 -0.11 0.00 0.02 0.00 0.59 0.64 0.02 -0.02 3 35 -0.12 0.09 0.00 0.00 0.00 -0.02 -0.11 0.09 0.00 4 35 0.12 -0.09 0.00 0.00 0.00 -0.02 -0.11 0.09 0.00 5 17 -0.06 -0.24 0.00 0.00 -0.01 -0.04 -0.04 -0.16 0.00 6 17 0.00 0.00 0.63 -0.01 0.00 -0.38 -0.20 -0.06 0.01 7 17 0.06 0.24 0.00 0.00 -0.01 -0.04 -0.04 -0.16 0.00 8 17 0.00 0.00 -0.63 -0.01 0.00 -0.38 -0.20 -0.06 0.01 16 17 18 A A A Frequencies -- 459.1594 574.7715 579.5964 Red. masses -- 29.6340 29.3899 29.3574 Frc consts -- 3.6810 5.7206 5.8106 IR Inten -- 0.0011 0.0154 316.1819 Atom AN X Y Z X Y Z X Y Z 1 13 0.66 -0.03 0.00 -0.02 0.60 0.00 -0.10 0.61 0.00 2 13 -0.66 0.03 0.00 0.02 -0.61 0.00 -0.10 0.60 0.00 3 35 0.11 -0.08 0.00 -0.04 0.04 0.00 0.05 -0.04 0.00 4 35 -0.11 0.08 0.00 0.04 -0.04 0.00 0.05 -0.04 0.00 5 17 0.04 0.09 0.00 0.04 0.36 0.00 -0.03 -0.34 0.00 6 17 0.00 0.00 0.19 0.00 0.00 0.03 0.00 -0.02 0.00 7 17 -0.04 -0.09 0.00 -0.04 -0.36 0.00 -0.03 -0.35 0.00 8 17 0.00 0.00 -0.19 0.00 0.00 -0.03 0.00 -0.02 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 35 and mass 78.91834 Atom 4 has atomic number 35 and mass 78.91834 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 17 and mass 34.96885 Atom 8 has atomic number 17 and mass 34.96885 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2893.939507970.484409541.36460 X 0.99968 0.02525 0.00000 Y -0.02525 0.99968 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) 0.02993 0.01087 0.00908 Rotational constants (GHZ): 0.62363 0.22643 0.18915 Zero-point vibrational energy 26308.9 (Joules/Mol) 6.28797 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 26.13 70.73 104.87 150.94 157.25 (Kelvin) 168.92 172.13 226.26 229.37 275.79 379.10 402.68 442.83 594.13 605.82 660.63 826.97 833.91 Zero-point correction= 0.010021 (Hartree/Particle) Thermal correction to Energy= 0.022567 Thermal correction to Enthalpy= 0.023511 Thermal correction to Gibbs Free Energy= -0.034129 Sum of electronic and zero-point Energies= -2352.406279 Sum of electronic and thermal Energies= -2352.393732 Sum of electronic and thermal Enthalpies= -2352.392788 Sum of electronic and thermal Free Energies= -2352.450428 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.161 36.763 121.314 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.753 Vibrational 12.384 30.802 44.094 Vibration 1 0.593 1.986 6.825 Vibration 2 0.595 1.978 4.851 Vibration 3 0.599 1.967 4.074 Vibration 4 0.605 1.945 3.361 Vibration 5 0.606 1.942 3.281 Vibration 6 0.608 1.935 3.143 Vibration 7 0.609 1.933 3.106 Vibration 8 0.621 1.895 2.583 Vibration 9 0.621 1.892 2.557 Vibration 10 0.634 1.851 2.211 Vibration 11 0.670 1.740 1.639 Vibration 12 0.680 1.711 1.534 Vibration 13 0.698 1.659 1.374 Vibration 14 0.777 1.442 0.916 Vibration 15 0.784 1.424 0.888 Vibration 16 0.817 1.341 0.769 Vibration 17 0.931 1.086 0.495 Vibration 18 0.936 1.075 0.486 Q Log10(Q) Ln(Q) Total Bot 0.498877D+16 15.697993 36.145965 Total V=0 0.202816D+21 20.307102 46.758831 Vib (Bot) 0.362399D+01 0.559187 1.287575 Vib (Bot) 1 0.114053D+02 1.057108 2.434080 Vib (Bot) 2 0.420533D+01 0.623800 1.436352 Vib (Bot) 3 0.282844D+01 0.451547 1.039724 Vib (Bot) 4 0.195441D+01 0.291016 0.670089 Vib (Bot) 5 0.187424D+01 0.272824 0.628201 Vib (Bot) 6 0.174166D+01 0.240963 0.554838 Vib (Bot) 7 0.170831D+01 0.232566 0.535503 Vib (Bot) 8 0.128663D+01 0.109454 0.252027 Vib (Bot) 9 0.126838D+01 0.103248 0.237738 Vib (Bot) 10 0.104348D+01 0.018484 0.042562 Vib (Bot) 11 0.735895D+00 -0.133184 -0.306668 Vib (Bot) 12 0.686993D+00 -0.163048 -0.375431 Vib (Bot) 13 0.615154D+00 -0.211016 -0.485882 Vib (Bot) 14 0.427499D+00 -0.369065 -0.849803 Vib (Bot) 15 0.416667D+00 -0.380211 -0.875469 Vib (Bot) 16 0.370691D+00 -0.430988 -0.992386 Vib (Bot) 17 0.266505D+00 -0.574295 -1.322363 Vib (Bot) 18 0.263017D+00 -0.580016 -1.335536 Vib (V=0) 0.147331D+06 5.168296 11.900440 Vib (V=0) 1 0.119163D+02 1.076141 2.477905 Vib (V=0) 2 0.473495D+01 0.675315 1.554970 Vib (V=0) 3 0.337229D+01 0.527925 1.215592 Vib (V=0) 4 0.251736D+01 0.400945 0.923209 Vib (V=0) 5 0.243978D+01 0.387351 0.891909 Vib (V=0) 6 0.231201D+01 0.363989 0.838116 Vib (V=0) 7 0.227998D+01 0.357930 0.824165 Vib (V=0) 8 0.188037D+01 0.274243 0.631468 Vib (V=0) 9 0.186337D+01 0.270299 0.622387 Vib (V=0) 10 0.165709D+01 0.219345 0.505062 Vib (V=0) 11 0.138969D+01 0.142917 0.329078 Vib (V=0) 12 0.134968D+01 0.130231 0.299869 Vib (V=0) 13 0.129273D+01 0.111507 0.256753 Vib (V=0) 14 0.115784D+01 0.063649 0.146558 Vib (V=0) 15 0.115085D+01 0.061020 0.140504 Vib (V=0) 16 0.112242D+01 0.050157 0.115491 Vib (V=0) 17 0.106659D+01 0.027998 0.064467 Vib (V=0) 18 0.106496D+01 0.027333 0.062936 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.531054D+07 6.725139 15.485204 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000034502 -0.000008016 -0.000011564 2 13 -0.000021121 -0.000002078 0.000083547 3 35 -0.000007361 0.000000033 0.000000160 4 35 0.000006167 0.000005482 -0.000000706 5 17 0.000005144 0.000001113 -0.000004919 6 17 -0.000025245 -0.000019888 -0.000028603 7 17 0.000009846 0.000003888 -0.000007431 8 17 0.000067072 0.000019464 -0.000030484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083547 RMS 0.000026472 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 --- 0.00059 0.00478 0.01078 0.01691 0.01723 Eigenvalues --- 0.01929 0.02245 0.02987 0.03859 0.05388 Eigenvalues --- 0.08332 0.11734 0.13754 0.19238 0.23289 Eigenvalues --- 0.26915 0.38124 0.38936 Angle between quadratic step and forces= 49.39 degrees. Linear search not attempted -- first point. TrRot= -0.000006 -0.000045 -0.000062 -0.000005 0.000000 -0.000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.84236 -0.00003 0.00000 -0.00022 -0.00022 2.84214 Y1 1.15205 -0.00001 0.00000 -0.00004 -0.00011 1.15194 Z1 0.00059 -0.00001 0.00000 -0.00053 -0.00060 -0.00001 X2 -2.84173 -0.00002 0.00000 -0.00031 -0.00032 -2.84205 Y2 -1.15178 0.00000 0.00000 0.00007 0.00005 -1.15173 Z2 -0.00073 0.00008 0.00000 0.00102 0.00096 0.00023 X3 -6.22042 -0.00001 0.00000 -0.00019 -0.00018 -6.22061 Y3 1.50559 0.00000 0.00000 0.00021 0.00023 1.50582 Z3 -0.00032 0.00000 0.00000 0.00049 0.00042 0.00010 X4 6.22021 0.00001 0.00000 0.00050 0.00048 6.22070 Y4 -1.50630 0.00001 0.00000 0.00079 0.00069 -1.50561 Z4 -0.00054 0.00000 0.00000 0.00072 0.00066 0.00012 X5 -3.30236 0.00001 0.00000 -0.00030 -0.00035 -3.30271 Y5 -5.08164 0.00000 0.00000 0.00009 0.00008 -5.08156 Z5 0.00112 0.00000 0.00000 -0.00056 -0.00062 0.00050 X6 0.00031 -0.00003 0.00000 -0.00021 -0.00022 0.00009 Y6 0.00093 -0.00002 0.00000 -0.00058 -0.00062 0.00031 Z6 3.07578 -0.00003 0.00000 -0.00011 -0.00017 3.07562 X7 3.30263 0.00001 0.00000 0.00013 0.00017 3.30280 Y7 5.08187 0.00000 0.00000 -0.00004 -0.00011 5.08176 Z7 0.00025 -0.00001 0.00000 -0.00046 -0.00053 -0.00028 X8 -0.00064 0.00007 0.00000 0.00064 0.00064 0.00000 Y8 0.00009 0.00002 0.00000 -0.00015 -0.00019 -0.00010 Z8 -3.07526 -0.00003 0.00000 -0.00007 -0.00013 -3.07539 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.000959 0.001800 YES RMS Displacement 0.000438 0.001200 YES Predicted change in Energy=-9.082619D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-021|Freq|RB3LYP|Gen|Al2Br2Cl4|JWY17|24- May-2019|0||# freq b3lyp/gen pop=(nbo,full) geom=connectivity gfinput integral=grid=ultrafine pseudo=read||Al2Cl4Br2 Freq||0,1|Al,1.504112,0 .609638,0.00031|Al,-1.503777,-0.609498,-0.000386|Br,-3.291705,0.796725 ,-0.000169|Br,3.291596,-0.797101,-0.000288|Cl,-1.747535,-2.689086,0.00 0593|Cl,0.000163,0.000493,1.627635|Cl,1.747677,2.689212,0.000131|Cl,-0 .000337,0.000048,-1.627358||Version=EM64W-G09RevD.01|State=1-A|HF=-235 2.4162997|RMSD=2.202e-009|RMSF=2.647e-005|ZeroPoint=0.0100205|Thermal= 0.0225673|Dipole=0.0013239,0.000301,-0.000732|DipoleDeriv=2.2522161,0. 0765838,-0.0001336,0.123059,1.9125703,0.0000891,-0.0001789,0.0000623,1 .3038013,2.2521092,0.0767095,0.0000135,0.1232669,1.9125309,-0.0001774, -0.0000427,-0.0002262,1.303791,-0.7484749,0.2154503,-0.0000181,0.29637 54,-0.5209743,0.0000166,0.0000266,-0.0000187,-0.2893548,-0.7482611,0.2 154486,0.0000935,0.29643,-0.5210242,-0.0000723,0.0001348,-0.0000838,-0 .2892969,-0.4341831,-0.057459,0.0000103,-0.1475183,-0.9963239,0.000184 8,0.0000426,0.0003009,-0.3120392,-1.0695671,-0.2346826,0.000038,-0.271 9673,-0.3952951,-0.0001165,-0.0000356,-0.0001047,-0.7025381,-0.4341493 ,-0.0573895,0.0000195,-0.1475849,-0.9962731,0.0000349,0.0000404,0.0000 347,-0.3120124,-1.0696898,-0.2346611,-0.000023,-0.2720607,-0.3952106,0 .0000408,0.0000129,0.0000355,-0.702351|Polar=124.3362607,-7.252334,112 .0753398,-0.0020093,-0.0000143,78.1771324|PG=C01 [X(Al2Br2Cl4)]|NImag= 0||0.15910931,-0.02002977,0.23596330,-0.00013269,-0.00003529,0.0790080 5,-0.01909393,-0.00987758,-0.00000363,0.15917957,-0.00988037,0.0016944 7,0.00000154,-0.01997003,0.23590573,-0.00000023,0.00000141,0.03627071, -0.00021196,-0.00013684,0.07909425,0.00302181,0.00173425,0.00000024,-0 .07868274,0.05699327,0.00001277,0.08911622,-0.00070312,-0.00153876,-0. 00000055,0.05549653,-0.05431090,-0.00000897,-0.06245425,0.05739453,-0. 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ONE GETS SUCH WHOLESALE CONJECTURE OUT OF SUCH TRIFLING INVESTMENTS. -- MARK TWAIN Job cpu time: 0 days 0 hours 1 minutes 37.0 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri May 24 11:29:08 2019.