Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8212. 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_BRCis_JWY17.ch k 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 Opt Cis Br -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 1.62281 0.46088 0.00004 Al -1.62279 0.46094 0.00007 Br -2.75991 -1.50917 -0.00001 Cl -0.00003 0.45372 -1.62755 Cl 2.62213 2.30085 -0.00006 Cl -2.62189 2.30106 -0.00002 Cl 0.00005 0.4538 1.62755 Br 2.75978 -1.50923 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.622810 0.460882 0.000040 2 13 0 -1.622790 0.460941 0.000074 3 35 0 -2.759914 -1.509167 -0.000005 4 17 0 -0.000034 0.453717 -1.627548 5 17 0 2.622130 2.300853 -0.000062 6 17 0 -2.621886 2.301060 -0.000017 7 17 0 0.000047 0.453796 1.627549 8 35 0 2.759782 -1.509232 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245600 0.000000 3 Br 4.805139 2.274726 0.000000 4 Cl 2.298416 2.298378 3.757492 0.000000 5 Cl 2.093832 4.626513 6.594138 3.596716 0.000000 6 Cl 4.626413 2.093855 3.812726 3.596615 5.244016 7 Cl 2.298303 2.298331 3.757598 3.255097 3.596673 8 Br 2.274655 4.805051 5.519696 3.757482 3.812571 6 7 8 6 Cl 0.000000 7 Cl 3.596650 0.000000 8 Br 6.593988 3.757463 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 1.622810 0.460882 0.000040 2 13 0 -1.622790 0.460941 0.000074 3 35 0 -2.759914 -1.509167 -0.000005 4 17 0 -0.000034 0.453717 -1.627548 5 17 0 2.622130 2.300853 -0.000062 6 17 0 -2.621886 2.301060 -0.000017 7 17 0 0.000047 0.453796 1.627549 8 35 0 2.759782 -1.509232 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5378162 0.2513835 0.1959168 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 17 No pseudopotential on this center. 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 17 No pseudopotential on this center. 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 0.1159000000D+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 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 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 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 825.8286089245 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.49D-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) = -2352.41627845 A.U. after 11 cycles NFock= 11 Conv=0.71D-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= 4230. 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= 1.07D+02 4.49D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.40D-14 3.70D-09 XBig12= 1.05D+01 8.31D-01. 24 vectors produced by pass 2 Test12= 1.40D-14 3.70D-09 XBig12= 2.11D-01 1.19D-01. 24 vectors produced by pass 3 Test12= 1.40D-14 3.70D-09 XBig12= 8.57D-03 1.85D-02. 24 vectors produced by pass 4 Test12= 1.40D-14 3.70D-09 XBig12= 2.08D-05 1.11D-03. 22 vectors produced by pass 5 Test12= 1.40D-14 3.70D-09 XBig12= 5.59D-08 7.25D-05. 8 vectors produced by pass 6 Test12= 1.40D-14 3.70D-09 XBig12= 5.93D-11 1.46D-06. 3 vectors produced by pass 7 Test12= 1.40D-14 3.70D-09 XBig12= 1.14D-13 4.92D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 153 with 27 vectors. Isotropic polarizability for W= 0.000000 104.80 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 -- -101.59183-101.59180-101.53728-101.53727 -56.16351 Alpha occ. eigenvalues -- -56.16349 -9.52755 -9.52749 -9.47103 -9.47101 Alpha occ. eigenvalues -- -7.28552 -7.28550 -7.28465 -7.28462 -7.28121 Alpha occ. eigenvalues -- -7.28117 -7.23065 -7.23065 -7.22599 -7.22598 Alpha occ. eigenvalues -- -7.22577 -7.22577 -4.25134 -4.25132 -2.80533 Alpha occ. eigenvalues -- -2.80532 -2.80454 -2.80451 -2.80283 -2.80282 Alpha occ. eigenvalues -- -0.91061 -0.88773 -0.83722 -0.83566 -0.78014 Alpha occ. eigenvalues -- -0.77941 -0.51118 -0.50844 -0.46388 -0.43575 Alpha occ. eigenvalues -- -0.42583 -0.41237 -0.41200 -0.40140 -0.38669 Alpha occ. eigenvalues -- -0.37256 -0.35487 -0.35259 -0.35065 -0.34942 Alpha occ. eigenvalues -- -0.32292 -0.32276 -0.31972 -0.31904 Alpha virt. eigenvalues -- -0.06384 -0.04775 -0.03207 0.01409 0.01939 Alpha virt. eigenvalues -- 0.02803 0.03028 0.05137 0.08360 0.11546 Alpha virt. eigenvalues -- 0.13388 0.14620 0.14930 0.17124 0.18201 Alpha virt. 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0.00000 0.00000 0.00000 122 4PX 0.00000 0.00000 0.00000 0.00000 0.00001 123 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 124 4PZ 0.00000 0.00000 0.00000 0.00000 0.00001 101 102 103 104 105 101 2PX 2.10217 102 2PY 0.00000 2.12449 103 2PZ 0.00000 0.00000 2.10841 104 3S 0.00000 0.00000 0.00000 1.16559 105 3PX -0.09630 0.00000 0.00000 0.00000 0.91372 106 3PY 0.00000 -0.11555 0.00000 0.00000 0.00000 107 3PZ 0.00000 0.00000 -0.10158 0.00000 0.00000 108 4S 0.00000 0.00000 0.00000 0.41746 0.00000 109 4PX -0.01276 0.00000 0.00000 0.00000 0.23934 110 4PY 0.00000 -0.01662 0.00000 0.00000 0.00000 111 4PZ 0.00000 0.00000 -0.01319 0.00000 0.00000 112 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 113 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 114 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 115 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 116 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 117 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2S 0.00000 0.00000 0.00000 0.00000 -0.00004 119 3PX 0.00000 0.00000 0.00000 0.00000 -0.00001 120 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 121 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4PX 0.00001 0.00001 0.00000 -0.00021 -0.00061 123 4PY 0.00001 0.00000 0.00000 -0.00013 -0.00043 124 4PZ 0.00001 0.00000 0.00000 -0.00014 -0.00040 106 107 108 109 110 106 3PY 1.06270 107 3PZ 0.00000 0.94998 108 4S 0.00000 0.00000 0.24644 109 4PX 0.00000 0.00000 0.00000 0.16813 110 4PY 0.34169 0.00000 0.00000 0.00000 0.28419 111 4PZ 0.00000 0.26302 0.00000 0.00000 0.00000 112 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 113 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 114 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 115 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 116 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 117 8 Br 1S 0.00000 0.00000 0.00001 0.00001 -0.00002 118 2S -0.00004 0.00000 0.00008 0.00003 -0.00037 119 3PX 0.00000 0.00000 -0.00023 -0.00056 -0.00035 120 3PY 0.00000 0.00000 0.00009 -0.00014 -0.00003 121 3PZ 0.00000 0.00000 -0.00015 -0.00038 -0.00005 122 4PX -0.00055 -0.00034 -0.00183 -0.00278 -0.00232 123 4PY -0.00007 -0.00009 0.00073 -0.00067 -0.00009 124 4PZ -0.00015 -0.00003 -0.00132 -0.00234 -0.00024 111 112 113 114 115 111 4PZ 0.19129 112 5D 0 0.00000 0.00160 113 5D+1 0.00000 0.00000 0.00290 114 5D-1 0.00000 0.00000 0.00000 0.00106 115 5D+2 0.00000 0.00000 0.00000 0.00000 0.00037 116 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 117 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2S 0.00005 0.00000 0.00000 0.00000 0.00000 119 3PX -0.00029 0.00000 0.00000 0.00000 0.00000 120 3PY -0.00002 0.00000 0.00000 0.00000 0.00000 121 3PZ -0.00004 0.00000 0.00000 0.00000 0.00000 122 4PX -0.00170 0.00000 0.00001 0.00001 0.00000 123 4PY 0.00004 0.00000 0.00000 0.00000 0.00001 124 4PZ -0.00009 0.00001 0.00000 0.00000 0.00000 116 117 118 119 120 116 5D-2 0.00026 117 8 Br 1S 0.00000 0.16370 118 2S 0.00000 0.31590 1.17550 119 3PX 0.00000 0.00000 0.00000 0.55812 120 3PY 0.00000 0.00000 0.00000 0.00000 0.49980 121 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4PX 0.00003 0.00000 0.00000 0.32817 0.00000 123 4PY 0.00000 0.00000 0.00000 0.00000 0.26269 124 4PZ 0.00002 0.00000 0.00000 0.00000 0.00000 121 122 123 124 121 3PZ 0.57949 122 4PX 0.00000 0.42186 123 4PY 0.00000 0.00000 0.30523 124 4PZ 0.36698 0.00000 0.00000 0.50414 Gross orbital populations: 1 1 1 Al 1S 1.99969 2 2S 1.99529 3 2PX 1.98722 4 2PY 1.98840 5 2PZ 1.98715 6 3S 0.83702 7 3PX 0.42329 8 3PY 0.52285 9 3PZ 0.33151 10 4S -0.06757 11 4PX 0.08687 12 4PY 0.01148 13 4PZ 0.06868 14 5D 0 0.04077 15 5D+1 0.07776 16 5D-1 0.04667 17 5D+2 0.08281 18 5D-2 0.08690 19 2 Al 1S 1.99969 20 2S 1.99529 21 2PX 1.98722 22 2PY 1.98840 23 2PZ 1.98715 24 3S 0.83702 25 3PX 0.42328 26 3PY 0.52284 27 3PZ 0.33150 28 4S -0.06756 29 4PX 0.08686 30 4PY 0.01148 31 4PZ 0.06868 32 5D 0 0.04077 33 5D+1 0.07776 34 5D-1 0.04666 35 5D+2 0.08281 36 5D-2 0.08689 37 3 Br 1S 0.48105 38 2S 1.47890 39 3PX 0.93794 40 3PY 0.86327 41 3PZ 0.96792 42 4PX 0.82196 43 4PY 0.68030 44 4PZ 0.91755 45 4 Cl 1S 1.99964 46 2S 1.99720 47 2PX 1.99001 48 2PY 1.99194 49 2PZ 1.99077 50 3S 1.41454 51 3PX 1.16860 52 3PY 1.30678 53 3PZ 1.20438 54 4S 0.52865 55 4PX 0.44915 56 4PY 0.62397 57 4PZ 0.48001 58 5D 0 0.00321 59 5D+1 0.00714 60 5D-1 0.00168 61 5D+2 0.00099 62 5D-2 0.00073 63 5 Cl 1S 1.99965 64 2S 1.99705 65 2PX 1.99117 66 2PY 1.99033 67 2PZ 1.99163 68 3S 1.40944 69 3PX 1.23414 70 3PY 1.15018 71 3PZ 1.25877 72 4S 0.52522 73 4PX 0.55825 74 4PY 0.43258 75 4PZ 0.63517 76 5D 0 0.00176 77 5D+1 0.00056 78 5D-1 0.00159 79 5D+2 0.00308 80 5D-2 0.00441 81 6 Cl 1S 1.99965 82 2S 1.99705 83 2PX 1.99117 84 2PY 1.99033 85 2PZ 1.99163 86 3S 1.40944 87 3PX 1.23416 88 3PY 1.15015 89 3PZ 1.25878 90 4S 0.52522 91 4PX 0.55829 92 4PY 0.43256 93 4PZ 0.63518 94 5D 0 0.00176 95 5D+1 0.00056 96 5D-1 0.00159 97 5D+2 0.00308 98 5D-2 0.00441 99 7 Cl 1S 1.99964 100 2S 1.99720 101 2PX 1.99001 102 2PY 1.99194 103 2PZ 1.99077 104 3S 1.41455 105 3PX 1.16860 106 3PY 1.30679 107 3PZ 1.20440 108 4S 0.52863 109 4PX 0.44911 110 4PY 0.62396 111 4PZ 0.47998 112 5D 0 0.00321 113 5D+1 0.00714 114 5D-1 0.00168 115 5D+2 0.00099 116 5D-2 0.00073 117 8 Br 1S 0.48105 118 2S 1.47890 119 3PX 0.93796 120 3PY 0.86328 121 3PZ 0.96792 122 4PX 0.82196 123 4PY 0.68027 124 4PZ 0.91754 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.289925 -0.043705 -0.002304 0.198991 0.420047 -0.004518 2 Al -0.043705 11.289918 0.449303 0.199002 -0.004519 0.420037 3 Br -0.002304 0.449303 6.755347 -0.018081 -0.000003 -0.017278 4 Cl 0.198991 0.199002 -0.018081 16.884365 -0.018402 -0.018407 5 Cl 0.420047 -0.004519 -0.000003 -0.018402 16.823532 0.000022 6 Cl -0.004518 0.420037 -0.017278 -0.018407 0.000022 16.823558 7 Cl 0.199014 0.199003 -0.018076 -0.050005 -0.018403 -0.018404 8 Br 0.449327 -0.002302 0.000004 -0.018081 -0.017284 -0.000003 7 8 1 Al 0.199014 0.449327 2 Al 0.199003 -0.002302 3 Br -0.018076 0.000004 4 Cl -0.050005 -0.018081 5 Cl -0.018403 -0.017284 6 Cl -0.018404 -0.000003 7 Cl 16.884264 -0.018081 8 Br -0.018081 6.755301 Mulliken charges: 1 1 Al 0.493223 2 Al 0.493263 3 Br -0.148913 4 Cl -0.159382 5 Cl -0.184990 6 Cl -0.185007 7 Cl -0.159312 8 Br -0.148882 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.493223 2 Al 0.493263 3 Br -0.148913 4 Cl -0.159382 5 Cl -0.184990 6 Cl -0.185007 7 Cl -0.159312 8 Br -0.148882 APT charges: 1 1 Al 1.822786 2 Al 1.822785 3 Br -0.516336 4 Cl -0.722349 5 Cl -0.584108 6 Cl -0.584110 7 Cl -0.722333 8 Br -0.516337 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.822786 2 Al 1.822785 3 Br -0.516336 4 Cl -0.722349 5 Cl -0.584108 6 Cl -0.584110 7 Cl -0.722333 8 Br -0.516337 Electronic spatial extent (au): = 2831.6116 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1734 Z= 0.0008 Tot= 0.1734 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.8640 YY= -114.5065 ZZ= -102.9095 XY= 0.0000 XZ= -0.0001 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4373 YY= -3.0798 ZZ= 8.5171 XY= 0.0000 XZ= -0.0001 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0033 YYY= -115.1298 ZZZ= 0.0019 XYY= 0.0002 XXY= -37.8597 XXZ= 0.0010 XZZ= -0.0010 YZZ= -32.7363 YYZ= -0.0003 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3097.5340 YYYY= -1427.9337 ZZZZ= -521.5112 XXXY= -0.0006 XXXZ= 0.0024 YYYX= 0.0052 YYYZ= 0.0002 ZZZX= 0.0003 ZZZY= 0.0020 XXYY= -767.7559 XXZZ= -572.7925 YYZZ= -330.5096 XXYZ= 0.0019 YYXZ= 0.0013 ZZXY= 0.0000 N-N= 8.258286089245D+02 E-N=-7.235082499213D+03 KE= 2.329922212129D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.591831 137.058146 2 O -101.591803 137.060370 3 O -101.537277 137.059789 4 O -101.537267 137.061186 5 O -56.163508 79.221912 6 O -56.163489 79.224019 7 O -9.527546 21.698143 8 O -9.527487 21.705121 9 O -9.471034 21.703509 10 O -9.471007 21.707108 11 O -7.285524 20.530324 12 O -7.285498 20.532289 13 O -7.284646 20.538250 14 O -7.284624 20.539164 15 O -7.281211 20.543001 16 O -7.281174 20.547273 17 O -7.230648 20.535312 18 O -7.230647 20.535482 19 O -7.225987 20.546423 20 O -7.225984 20.546839 21 O -7.225768 20.544769 22 O -7.225767 20.545001 23 O -4.251338 10.834822 24 O -4.251323 10.837925 25 O -2.805327 9.814132 26 O -2.805323 9.814105 27 O -2.804538 9.805615 28 O -2.804506 9.805777 29 O -2.802825 9.804157 30 O -2.802815 9.805543 31 O -0.910613 2.878744 32 O -0.887731 3.150118 33 O -0.837220 3.023415 34 O -0.835664 3.069289 35 O -0.780140 0.527034 36 O -0.779407 0.529972 37 O -0.511184 1.852910 38 O -0.508435 2.054374 39 O -0.463884 2.082048 40 O -0.435751 2.088076 41 O -0.425832 1.650283 42 O -0.412373 2.468044 43 O -0.411996 2.262521 44 O -0.401403 2.256339 45 O -0.386693 1.203789 46 O -0.372565 1.625438 47 O -0.354866 2.097262 48 O -0.352586 2.004685 49 O -0.350655 2.275560 50 O -0.349422 2.029052 51 O -0.322916 0.865724 52 O -0.322764 0.707768 53 O -0.319716 0.823387 54 O -0.319042 0.929768 55 V -0.063840 1.938089 56 V -0.047751 2.316564 57 V -0.032067 1.324337 58 V 0.014093 1.011000 59 V 0.019391 1.456293 60 V 0.028031 1.484498 61 V 0.030276 1.300225 62 V 0.051368 1.100476 63 V 0.083599 1.034470 64 V 0.115460 1.120035 65 V 0.133877 1.297604 66 V 0.146202 1.227161 67 V 0.149302 1.395681 68 V 0.171243 1.519357 69 V 0.182012 1.399046 70 V 0.196860 1.025415 71 V 0.278996 1.485962 72 V 0.328376 1.765388 73 V 0.330007 2.260631 74 V 0.334900 1.638384 75 V 0.336744 1.448827 76 V 0.348680 1.524290 77 V 0.375296 1.347913 78 V 0.377071 1.210656 79 V 0.378322 2.014595 80 V 0.409338 2.088858 81 V 0.432088 1.770153 82 V 0.437721 1.679762 83 V 0.478567 2.226798 84 V 0.479330 2.142304 85 V 0.505712 2.075342 86 V 0.512915 2.155556 87 V 0.520947 2.560587 88 V 0.536983 1.750925 89 V 0.541527 2.456143 90 V 0.543939 2.533408 91 V 0.552740 2.939700 92 V 0.552914 2.329762 93 V 0.586946 1.729578 94 V 0.617749 1.927690 95 V 0.619817 2.071381 96 V 0.631200 2.325222 97 V 0.641361 1.879740 98 V 0.650572 2.178451 99 V 0.650921 3.180716 100 V 0.666925 3.089643 101 V 0.691974 2.786127 102 V 0.740034 2.599398 103 V 0.798904 2.673850 104 V 0.807075 2.638159 105 V 0.815685 2.697403 106 V 0.844383 2.675818 107 V 0.845267 2.634450 108 V 0.855406 2.646524 109 V 0.856737 2.641063 110 V 0.857619 2.625582 111 V 0.860354 2.716461 112 V 0.896998 2.650198 113 V 0.952241 2.677899 114 V 0.953191 2.680552 115 V 0.973589 2.680934 116 V 0.975304 2.741832 117 V 1.057520 3.097722 118 V 1.065020 3.281930 119 V 1.091913 2.864021 120 V 1.144512 2.930955 121 V 1.254992 3.176566 122 V 1.258408 3.167415 123 V 19.160005 4.362255 124 V 19.515591 4.390699 Total kinetic energy from orbitals= 2.329922212129D+03 Exact polarizability: 117.666 0.002 118.575 0.001 0.000 78.156 Approx polarizability: 143.304 0.004 171.601 0.001 0.001 111.036 ******************************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 Opt Cis Br 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 -55.60936 2 Al 1 S Cor( 2S) 1.99944 -4.77030 3 Al 1 S Val( 3S) 0.63388 -0.22835 4 Al 1 S Ryd( 4S) 0.00112 0.18458 5 Al 1 px Cor( 2p) 1.99992 -2.80167 6 Al 1 px Val( 3p) 0.32242 -0.04323 7 Al 1 px Ryd( 4p) 0.00578 0.18275 8 Al 1 py Cor( 2p) 1.99996 -2.79912 9 Al 1 py Val( 3p) 0.35488 -0.00070 10 Al 1 py Ryd( 4p) 0.00947 0.22868 11 Al 1 pz Cor( 2p) 1.99992 -2.80338 12 Al 1 pz Val( 3p) 0.29868 -0.06807 13 Al 1 pz Ryd( 4p) 0.00415 0.14227 14 Al 1 dxy Ryd( 3d) 0.01433 0.50949 15 Al 1 dxz Ryd( 3d) 0.01118 0.50167 16 Al 1 dyz Ryd( 3d) 0.00822 0.40556 17 Al 1 dx2y2 Ryd( 3d) 0.01516 0.47008 18 Al 1 dz2 Ryd( 3d) 0.00509 0.46656 19 Al 2 S Cor( 1S) 2.00000 -55.60938 20 Al 2 S Cor( 2S) 1.99944 -4.77030 21 Al 2 S Val( 3S) 0.63389 -0.22836 22 Al 2 S Ryd( 4S) 0.00112 0.18458 23 Al 2 px Cor( 2p) 1.99992 -2.80167 24 Al 2 px Val( 3p) 0.32242 -0.04323 25 Al 2 px Ryd( 4p) 0.00578 0.18276 26 Al 2 py Cor( 2p) 1.99996 -2.79912 27 Al 2 py Val( 3p) 0.35488 -0.00071 28 Al 2 py Ryd( 4p) 0.00947 0.22868 29 Al 2 pz Cor( 2p) 1.99992 -2.80338 30 Al 2 pz Val( 3p) 0.29867 -0.06807 31 Al 2 pz Ryd( 4p) 0.00415 0.14227 32 Al 2 dxy Ryd( 3d) 0.01433 0.50947 33 Al 2 dxz Ryd( 3d) 0.01118 0.50167 34 Al 2 dyz Ryd( 3d) 0.00822 0.40556 35 Al 2 dx2y2 Ryd( 3d) 0.01516 0.47009 36 Al 2 dz2 Ryd( 3d) 0.00509 0.46656 37 Br 3 S Val( 4S) 1.89091 -0.71007 38 Br 3 S Ryd( 5S) 0.00002 19.03778 39 Br 3 px Val( 4p) 1.85780 -0.31554 40 Br 3 px Ryd( 5p) 0.00036 0.60671 41 Br 3 py Val( 4p) 1.72772 -0.32581 42 Br 3 py Ryd( 5p) 0.00086 0.56957 43 Br 3 pz Val( 4p) 1.91946 -0.31191 44 Br 3 pz Ryd( 5p) 0.00023 0.55459 45 Cl 4 S Cor( 1S) 2.00000 -100.72084 46 Cl 4 S Cor( 2S) 1.99979 -10.05832 47 Cl 4 S Val( 3S) 1.86636 -1.13327 48 Cl 4 S Ryd( 4S) 0.00066 0.70318 49 Cl 4 px Cor( 2p) 1.99994 -7.28054 50 Cl 4 px Val( 3p) 1.76408 -0.41545 51 Cl 4 px Ryd( 4p) 0.00017 0.63860 52 Cl 4 py Cor( 2p) 1.99999 -7.27663 53 Cl 4 py Val( 3p) 1.95180 -0.39684 54 Cl 4 py Ryd( 4p) 0.00011 0.51231 55 Cl 4 pz Cor( 2p) 1.99997 -7.27987 56 Cl 4 pz Val( 3p) 1.84073 -0.42388 57 Cl 4 pz Ryd( 4p) 0.00024 0.52246 58 Cl 4 dxy Ryd( 3d) 0.00028 0.80972 59 Cl 4 dxz Ryd( 3d) 0.00347 0.96147 60 Cl 4 dyz Ryd( 3d) 0.00120 0.80846 61 Cl 4 dx2y2 Ryd( 3d) 0.00048 0.86045 62 Cl 4 dz2 Ryd( 3d) 0.00193 0.83364 63 Cl 5 S Cor( 1S) 2.00000 -100.87702 64 Cl 5 S Cor( 2S) 1.99977 -9.77823 65 Cl 5 S Val( 3S) 1.88590 -1.09765 66 Cl 5 S Ryd( 4S) 0.00019 0.68462 67 Cl 5 px Cor( 2p) 1.99997 -7.22292 68 Cl 5 px Val( 3p) 1.88579 -0.34916 69 Cl 5 px Ryd( 4p) 0.00043 0.55281 70 Cl 5 py Cor( 2p) 1.99995 -7.22529 71 Cl 5 py Val( 3p) 1.78542 -0.36871 72 Cl 5 py Ryd( 4p) 0.00113 0.49260 73 Cl 5 pz Cor( 2p) 1.99999 -7.22212 74 Cl 5 pz Val( 3p) 1.92294 -0.34334 75 Cl 5 pz Ryd( 4p) 0.00035 0.50878 76 Cl 5 dxy Ryd( 3d) 0.00220 0.97636 77 Cl 5 dxz Ryd( 3d) 0.00032 0.85904 78 Cl 5 dyz Ryd( 3d) 0.00099 0.87879 79 Cl 5 dx2y2 Ryd( 3d) 0.00170 0.92745 80 Cl 5 dz2 Ryd( 3d) 0.00084 0.90608 81 Cl 6 S Cor( 1S) 2.00000 -100.87703 82 Cl 6 S Cor( 2S) 1.99977 -9.77823 83 Cl 6 S Val( 3S) 1.88591 -1.09765 84 Cl 6 S Ryd( 4S) 0.00019 0.68463 85 Cl 6 px Cor( 2p) 1.99997 -7.22292 86 Cl 6 px Val( 3p) 1.88582 -0.34916 87 Cl 6 px Ryd( 4p) 0.00043 0.55281 88 Cl 6 py Cor( 2p) 1.99995 -7.22529 89 Cl 6 py Val( 3p) 1.78539 -0.36871 90 Cl 6 py Ryd( 4p) 0.00113 0.49260 91 Cl 6 pz Cor( 2p) 1.99999 -7.22211 92 Cl 6 pz Val( 3p) 1.92294 -0.34334 93 Cl 6 pz Ryd( 4p) 0.00035 0.50878 94 Cl 6 dxy Ryd( 3d) 0.00220 0.97632 95 Cl 6 dxz Ryd( 3d) 0.00032 0.85903 96 Cl 6 dyz Ryd( 3d) 0.00099 0.87879 97 Cl 6 dx2y2 Ryd( 3d) 0.00170 0.92748 98 Cl 6 dz2 Ryd( 3d) 0.00084 0.90608 99 Cl 7 S Cor( 1S) 2.00000 -100.72086 100 Cl 7 S Cor( 2S) 1.99979 -10.05833 101 Cl 7 S Val( 3S) 1.86634 -1.13330 102 Cl 7 S Ryd( 4S) 0.00066 0.70318 103 Cl 7 px Cor( 2p) 1.99994 -7.28056 104 Cl 7 px Val( 3p) 1.76407 -0.41548 105 Cl 7 px Ryd( 4p) 0.00017 0.63859 106 Cl 7 py Cor( 2p) 1.99999 -7.27665 107 Cl 7 py Val( 3p) 1.95179 -0.39686 108 Cl 7 py Ryd( 4p) 0.00011 0.51230 109 Cl 7 pz Cor( 2p) 1.99997 -7.27989 110 Cl 7 pz Val( 3p) 1.84074 -0.42390 111 Cl 7 pz Ryd( 4p) 0.00024 0.52245 112 Cl 7 dxy Ryd( 3d) 0.00028 0.80971 113 Cl 7 dxz Ryd( 3d) 0.00347 0.96149 114 Cl 7 dyz Ryd( 3d) 0.00120 0.80844 115 Cl 7 dx2y2 Ryd( 3d) 0.00048 0.86045 116 Cl 7 dz2 Ryd( 3d) 0.00193 0.83362 117 Br 8 S Val( 4S) 1.89090 -0.71007 118 Br 8 S Ryd( 5S) 0.00002 19.03785 119 Br 8 px Val( 4p) 1.85781 -0.31554 120 Br 8 px Ryd( 5p) 0.00036 0.60671 121 Br 8 py Val( 4p) 1.72772 -0.32582 122 Br 8 py Ryd( 5p) 0.00086 0.56957 123 Br 8 pz Val( 4p) 1.91945 -0.31192 124 Br 8 pz Ryd( 5p) 0.00023 0.55459 [ 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 1.31639 9.99924 1.60986 0.07451 11.68361 Al 2 1.31640 9.99924 1.60986 0.07450 11.68360 Br 3 -0.39736 28.00000 7.39588 0.00148 35.39736 Cl 4 -0.43119 9.99969 7.42297 0.00853 17.43119 Cl 5 -0.48786 9.99968 7.48005 0.00814 17.48786 Cl 6 -0.48787 9.99968 7.48005 0.00814 17.48787 Cl 7 -0.43117 9.99969 7.42295 0.00853 17.43117 Br 8 -0.39735 28.00000 7.39587 0.00148 35.39735 ======================================================================= * Total * 0.00000 115.99721 47.81749 0.18530 164.00000 Natural Population -------------------------------------------------------- Effective Core 56.00000 Core 59.99721 ( 99.9953% of 60) Valence 47.81749 ( 99.6198% of 48) Natural Minimal Basis 163.81470 ( 99.8870% of 164) Natural Rydberg Basis 0.18530 ( 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( 5.50) Cl 4 [core]3S( 1.87)3p( 5.56)3d( 0.01) Cl 5 [core]3S( 1.89)3p( 5.59)3d( 0.01) Cl 6 [core]3S( 1.89)3p( 5.59)3d( 0.01) Cl 7 [core]3S( 1.87)3p( 5.56)3d( 0.01) Br 8 [core]4S( 1.89)4p( 5.50) 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) 1.90 162.96701 1.03299 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 46.96982 ( 97.854% of 48) ================== ============================ Total Lewis 162.96701 ( 99.370% of 164) ----------------------------------------------------- Valence non-Lewis 0.84698 ( 0.516% of 164) Rydberg non-Lewis 0.18601 ( 0.113% of 164) ================== ============================ Total non-Lewis 1.03299 ( 0.630% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96823) BD ( 1)Al 1 -Cl 4 ( 12.06%) 0.3472*Al 1 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 -0.0010 0.4486 0.0129 0.0003 -0.5373 -0.0159 0.0000 -0.0074 0.0012 -0.0002 -0.6894 -0.0461 0.0021 0.1501 0.0035 0.0874 0.0447 ( 87.94%) 0.9378*Cl 4 s( 22.75%)p 3.39( 77.11%)d 0.01( 0.14%) 0.0000 -0.0002 0.4769 0.0078 0.0000 0.7064 0.0006 0.0000 -0.0017 0.0000 0.0000 0.5216 -0.0048 0.0000 0.0310 0.0000 0.0102 0.0175 2. (1.97666) BD ( 1)Al 1 -Cl 5 ( 17.32%) 0.4162*Al 1 s( 29.95%)p 2.25( 67.42%)d 0.09( 2.63%) 0.0000 -0.0001 0.5471 -0.0125 0.0000 0.4264 0.0244 0.0000 0.6998 0.0447 0.0000 0.0000 0.0000 0.1166 0.0000 0.0000 -0.0884 -0.0702 ( 82.68%) 0.9093*Cl 5 s( 28.98%)p 2.44( 70.83%)d 0.01( 0.19%) 0.0000 0.0000 0.5384 -0.0003 0.0000 -0.4060 0.0094 0.0000 -0.7368 0.0236 0.0000 0.0000 0.0000 0.0319 0.0000 0.0000 -0.0197 -0.0212 3. (1.96823) BD ( 1)Al 1 -Cl 7 ( 12.06%) 0.3472*Al 1 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 -0.0010 0.4486 0.0129 0.0003 -0.5373 -0.0159 0.0000 -0.0074 0.0012 0.0002 0.6894 0.0461 0.0021 -0.1502 -0.0035 0.0874 0.0447 ( 87.94%) 0.9378*Cl 7 s( 22.76%)p 3.39( 77.11%)d 0.01( 0.14%) 0.0000 -0.0002 0.4770 0.0078 0.0000 0.7064 0.0006 0.0000 -0.0017 0.0000 0.0000 -0.5216 0.0048 0.0000 -0.0310 0.0000 0.0102 0.0175 4. (1.96932) BD ( 1)Al 1 -Br 8 ( 21.11%) 0.4594*Al 1 s( 29.65%)p 2.29( 67.80%)d 0.09( 2.55%) 0.0000 -0.0001 0.5445 -0.0004 0.0001 0.4438 0.0303 0.0000 -0.6910 -0.0517 0.0000 0.0000 0.0000 -0.1195 0.0000 0.0000 -0.0816 -0.0674 ( 78.89%) 0.8882*Br 8 s( 21.65%)p 3.62( 78.35%) 0.4653 0.0010 -0.4491 -0.0107 0.7624 0.0225 0.0000 0.0000 5. (1.96932) BD ( 1)Al 2 -Br 3 ( 21.11%) 0.4594*Al 2 s( 29.65%)p 2.29( 67.80%)d 0.09( 2.55%) 0.0000 -0.0001 0.5445 -0.0004 -0.0001 -0.4438 -0.0303 0.0000 -0.6910 -0.0517 0.0000 0.0000 0.0000 0.1195 0.0000 0.0000 -0.0816 -0.0674 ( 78.89%) 0.8882*Br 3 s( 21.64%)p 3.62( 78.36%) 0.4652 0.0010 0.4491 0.0107 0.7624 0.0225 0.0001 0.0000 6. (1.96823) BD ( 1)Al 2 -Cl 4 ( 12.06%) 0.3472*Al 2 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 0.0010 -0.4486 -0.0129 0.0003 -0.5372 -0.0159 0.0000 0.0074 -0.0012 0.0002 0.6894 0.0461 0.0021 0.1501 -0.0035 -0.0874 -0.0447 ( 87.94%) 0.9378*Cl 4 s( 22.75%)p 3.39( 77.11%)d 0.01( 0.14%) 0.0000 0.0002 -0.4769 -0.0078 0.0000 0.7064 0.0006 0.0000 0.0017 0.0000 0.0000 -0.5216 0.0048 0.0000 0.0310 0.0000 -0.0102 -0.0175 7. (1.97666) BD ( 1)Al 2 -Cl 6 ( 17.32%) 0.4162*Al 2 s( 29.94%)p 2.25( 67.42%)d 0.09( 2.63%) 0.0000 -0.0001 0.5471 -0.0125 0.0000 -0.4264 -0.0244 0.0000 0.6999 0.0447 0.0000 0.0000 0.0000 -0.1166 0.0000 0.0000 -0.0884 -0.0702 ( 82.68%) 0.9093*Cl 6 s( 28.98%)p 2.44( 70.83%)d 0.01( 0.19%) 0.0000 0.0000 0.5384 -0.0003 0.0000 0.4059 -0.0094 0.0000 -0.7368 0.0236 0.0000 0.0001 0.0000 -0.0319 0.0000 0.0000 -0.0197 -0.0212 8. (1.96823) BD ( 1)Al 2 -Cl 7 ( 12.06%) 0.3472*Al 2 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 0.0010 -0.4486 -0.0129 0.0003 -0.5373 -0.0159 0.0000 0.0074 -0.0012 -0.0002 -0.6894 -0.0461 0.0021 -0.1501 0.0035 -0.0874 -0.0447 ( 87.94%) 0.9378*Cl 7 s( 22.76%)p 3.39( 77.11%)d 0.01( 0.14%) 0.0000 0.0002 -0.4770 -0.0078 0.0000 0.7064 0.0006 0.0000 0.0017 0.0000 0.0000 0.5215 -0.0048 0.0000 -0.0310 0.0000 -0.0102 -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 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0001 11. (1.99992) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99996) CR ( 4)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 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 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0001 16. (1.99992) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99996) CR ( 4)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 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 4 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. (1.99979) CR ( 2)Cl 4 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 21. (1.99994) CR ( 3)Cl 4 s( 0.00%)p 1.00(100.00%) 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 0.0000 0.0000 0.0000 22. (1.99999) CR ( 4)Cl 4 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 23. (1.99997) CR ( 5)Cl 4 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 24. (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 25. (1.99977) CR ( 2)Cl 5 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0001 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99997) CR ( 3)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.99995) CR ( 4)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 -1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. (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 29. (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 30. (1.99977) CR ( 2)Cl 6 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 -0.0001 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. (1.99997) CR ( 3)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. (1.99995) CR ( 4)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 -1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33. (1.99999) CR ( 5)Cl 6 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 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 35. (1.99979) CR ( 2)Cl 7 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 7 s( 0.00%)p 1.00(100.00%) 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 0.0000 0.0000 0.0000 37. (1.99999) CR ( 4)Cl 7 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 7 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 -0.2160 -0.0009 -0.4127 -0.0017 0.0000 0.0000 40. (1.92814) LP ( 2)Br 3 s( 0.04%)p99.99( 99.96%) 0.0207 0.0004 -0.8668 0.0077 0.4981 -0.0043 0.0001 0.0000 41. (1.91965) LP ( 3)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 1.0000 -0.0099 42. (1.98242) LP ( 1)Cl 4 s( 54.50%)p 0.83( 45.47%)d 0.00( 0.03%) 0.0000 -0.0002 0.7382 -0.0089 0.0000 0.0000 0.0000 0.0000 -0.0081 0.0000 -0.0001 -0.6743 0.0037 0.0000 0.0000 -0.0002 0.0004 -0.0171 43. (1.95290) LP ( 2)Cl 4 s( 0.01%)p 1.00( 99.94%)d 0.00( 0.05%) 0.0000 0.0000 0.0076 0.0002 0.0000 0.0000 0.0000 -0.0001 0.9997 0.0057 0.0000 -0.0038 -0.0003 0.0000 0.0000 0.0231 0.0001 -0.0001 44. (1.98350) LP ( 1)Cl 5 s( 70.99%)p 0.41( 28.99%)d 0.00( 0.02%) 0.0000 -0.0004 0.8425 0.0004 0.0001 0.2506 -0.0034 0.0002 0.4765 -0.0076 0.0000 0.0000 0.0000 -0.0095 0.0000 0.0000 0.0061 0.0066 45. (1.93151) LP ( 2)Cl 5 s( 0.01%)p 1.00( 99.93%)d 0.00( 0.06%) 0.0000 0.0000 0.0089 -0.0007 0.0000 0.8782 0.0097 0.0000 -0.4775 -0.0051 0.0000 -0.0002 0.0000 -0.0127 0.0000 0.0000 -0.0213 0.0004 46. (1.92440) 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 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0116 0.0000 -0.0121 -0.0219 0.0000 0.0000 47. (1.98350) LP ( 1)Cl 6 s( 70.99%)p 0.41( 28.99%)d 0.00( 0.02%) 0.0000 -0.0004 0.8426 0.0004 -0.0001 -0.2506 0.0034 0.0002 0.4765 -0.0076 0.0000 0.0000 0.0000 0.0095 0.0000 0.0000 0.0061 0.0066 48. (1.93151) LP ( 2)Cl 6 s( 0.01%)p 1.00( 99.93%)d 0.00( 0.06%) 0.0000 0.0000 0.0088 -0.0007 0.0000 -0.8782 -0.0097 0.0000 -0.4774 -0.0051 0.0000 0.0000 0.0000 0.0127 0.0000 0.0000 -0.0213 0.0004 49. (1.92441) LP ( 3)Cl 6 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0116 0.0000 0.0121 -0.0219 0.0000 0.0000 50. (1.98242) LP ( 1)Cl 7 s( 54.49%)p 0.83( 45.48%)d 0.00( 0.03%) 0.0000 -0.0002 0.7381 -0.0089 0.0000 0.0000 0.0000 0.0000 -0.0081 0.0000 0.0001 0.6743 -0.0037 0.0000 0.0000 0.0002 0.0004 -0.0171 51. (1.95289) LP ( 2)Cl 7 s( 0.01%)p 1.00( 99.94%)d 0.00( 0.05%) 0.0000 0.0000 0.0076 0.0002 0.0000 0.0000 0.0000 -0.0001 0.9997 0.0057 0.0000 0.0037 0.0003 0.0000 0.0000 -0.0231 0.0001 -0.0001 52. (1.97996) LP ( 1)Br 8 s( 78.30%)p 0.28( 21.70%) 0.8849 -0.0005 0.2160 0.0009 -0.4128 -0.0017 0.0000 0.0000 53. (1.92814) LP ( 2)Br 8 s( 0.04%)p99.99( 99.96%) 0.0207 0.0003 0.8669 -0.0077 0.4980 -0.0043 -0.0001 0.0000 54. (1.91964) LP ( 3)Br 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 1.0000 -0.0099 55. (0.02589) RY*( 1)Al 1 s( 0.14%)p99.99( 20.38%)d99.99( 79.48%) 0.0000 0.0000 0.0299 0.0219 0.0000 0.1989 -0.4039 0.0000 -0.0052 0.0327 0.0000 -0.0001 0.0001 0.0498 -0.0003 0.0000 0.8416 0.2900 56. (0.02302) RY*( 2)Al 1 s( 0.00%)p 1.00( 19.85%)d 4.04( 80.15%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 -0.0001 0.0000 0.0000 0.0000 0.0000 0.2209 -0.3870 0.0001 0.8946 0.0348 0.0003 0.0001 57. (0.02014) RY*( 3)Al 1 s( 0.02%)p99.99( 36.68%)d99.99( 63.30%) 0.0000 0.0000 -0.0010 0.0153 0.0000 -0.0054 0.0084 0.0000 -0.1751 0.5797 0.0000 0.0000 0.0000 0.7932 0.0000 -0.0001 -0.0560 -0.0278 58. (0.00828) RY*( 4)Al 1 s( 0.00%)p 1.00( 1.18%)d83.61( 98.82%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 0.1087 0.0001 0.0085 0.9940 0.0000 0.0000 59. (0.00518) RY*( 5)Al 1 s( 2.16%)p30.10( 64.98%)d15.22( 32.86%) 0.0000 0.0000 0.0067 0.1468 0.0000 -0.0057 -0.3318 0.0000 0.0394 0.7336 0.0000 0.0000 0.0000 -0.5372 0.0000 0.0000 -0.1848 0.0767 60. (0.00313) RY*( 6)Al 1 s( 4.36%)p10.89( 47.48%)d11.04( 48.16%) 0.0000 0.0000 0.0174 0.2081 0.0000 0.0020 -0.6089 0.0000 -0.0168 -0.3220 0.0000 0.0000 0.0001 0.2180 0.0000 0.0000 -0.4614 0.4704 61. (0.00206) RY*( 7)Al 1 s( 0.00%)p 1.00( 83.48%)d 0.20( 16.52%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0240 0.9133 0.0000 0.3932 -0.1032 0.0001 -0.0001 62. (0.00186) RY*( 8)Al 1 s( 7.95%)p 3.18( 25.29%)d 8.39( 66.76%) 0.0000 0.0000 -0.0222 0.2812 0.0000 -0.0560 -0.4833 0.0000 -0.0042 -0.1271 0.0000 0.0000 0.0000 0.0667 0.0000 0.0000 0.0557 -0.8124 63. (0.00068) RY*( 9)Al 1 s( 85.49%)p 0.14( 12.18%)d 0.03( 2.33%) 0.0000 0.0000 -0.0038 0.9246 0.0000 0.0338 0.3469 0.0000 0.0112 -0.0151 0.0000 0.0000 0.0000 0.0031 0.0000 0.0000 0.0936 0.1204 64. (0.02589) RY*( 1)Al 2 s( 0.14%)p99.99( 20.38%)d99.99( 79.48%) 0.0000 0.0000 0.0299 0.0219 0.0000 -0.1989 0.4040 0.0000 -0.0051 0.0326 0.0000 0.0000 0.0001 -0.0499 0.0002 0.0000 0.8415 0.2900 65. (0.02302) RY*( 2)Al 2 s( 0.00%)p 1.00( 19.86%)d 4.04( 80.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 -0.2209 0.3870 0.0001 0.8946 -0.0348 -0.0001 -0.0001 66. (0.02014) RY*( 3)Al 2 s( 0.02%)p99.99( 36.68%)d99.99( 63.30%) 0.0000 0.0000 -0.0010 0.0153 0.0000 0.0053 -0.0083 0.0000 -0.1751 0.5797 0.0000 0.0000 0.0000 -0.7931 0.0001 0.0000 -0.0561 -0.0278 67. (0.00828) RY*( 4)Al 2 s( 0.00%)p 1.00( 1.18%)d83.54( 98.82%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 0.1088 -0.0001 -0.0084 0.9940 0.0000 0.0000 68. (0.00518) RY*( 5)Al 2 s( 2.16%)p30.13( 64.99%)d15.24( 32.86%) 0.0000 0.0000 0.0067 0.1467 0.0000 0.0057 0.3317 0.0000 0.0394 0.7336 0.0000 0.0000 0.0000 0.5372 0.0000 0.0001 -0.1846 0.0766 69. (0.00313) RY*( 6)Al 2 s( 4.36%)p10.89( 47.47%)d11.05( 48.17%) 0.0000 0.0000 0.0174 0.2081 0.0000 -0.0020 0.6089 0.0000 -0.0168 -0.3219 0.0000 0.0000 0.0000 -0.2178 0.0000 0.0000 -0.4615 0.4704 70. (0.00206) RY*( 7)Al 2 s( 0.00%)p 1.00( 83.47%)d 0.20( 16.53%) 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0003 0.0000 0.0000 -0.0001 0.0000 0.0240 0.9133 -0.0001 -0.3932 -0.1033 0.0001 -0.0007 71. (0.00186) RY*( 8)Al 2 s( 7.95%)p 3.18( 25.29%)d 8.39( 66.75%) 0.0000 0.0000 -0.0222 0.2812 0.0000 0.0560 0.4834 0.0000 -0.0042 -0.1271 0.0000 0.0000 -0.0007 -0.0667 0.0003 0.0001 0.0556 -0.8124 72. (0.00068) RY*( 9)Al 2 s( 85.49%)p 0.14( 12.18%)d 0.03( 2.33%) 0.0000 0.0000 -0.0038 0.9246 0.0000 -0.0338 -0.3468 0.0000 0.0112 -0.0151 0.0000 0.0000 -0.0001 -0.0031 0.0001 0.0000 0.0936 0.1204 73. (0.00007) RY*( 1)Br 3 s( 11.93%)p 7.38( 88.07%) 74. (0.00005) RY*( 2)Br 3 s( 2.07%)p47.40( 97.93%) 75. (0.00004) RY*( 3)Br 3 s( 0.00%)p 1.00(100.00%) 76. (0.00001) RY*( 4)Br 3 s( 86.01%)p 0.16( 13.99%) 77. (0.00039) RY*( 1)Cl 4 s( 1.04%)p 9.99( 10.38%)d85.18( 88.58%) 0.0000 0.0000 -0.0006 0.1020 0.0000 0.0000 0.0001 0.0000 0.0007 -0.0463 0.0000 0.0211 0.3182 0.0000 0.0000 -0.0145 0.4417 -0.8309 78. (0.00034) RY*( 2)Cl 4 s( 77.31%)p 0.22( 16.67%)d 0.08( 6.02%) 0.0000 0.0000 0.0006 0.8792 0.0000 0.0000 0.0001 0.0000 -0.0024 0.0657 0.0000 -0.0134 0.4028 0.0001 0.0000 0.0860 -0.1401 0.1822 79. (0.00029) RY*( 3)Cl 4 s( 0.00%)p 1.00( 1.99%)d49.36( 98.01%) 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0166 -0.1399 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.9138 0.3809 0.0001 0.0000 0.0000 80. (0.00026) RY*( 4)Cl 4 s( 0.00%)p 1.00( 16.31%)d 5.13( 83.69%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0383 0.4020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2995 0.8644 -0.0001 0.0000 0.0000 81. (0.00016) RY*( 5)Cl 4 s( 0.41%)p17.50( 7.17%)d99.99( 92.42%) 0.0000 0.0000 -0.0027 0.0639 0.0000 0.0000 0.0007 0.0000 -0.0214 -0.0578 0.0000 -0.0053 -0.2605 -0.0001 -0.0002 0.9377 0.2117 0.0073 82. (0.00014) RY*( 6)Cl 4 s( 12.42%)p 2.48( 30.75%)d 4.57( 56.83%) 0.0000 0.0000 -0.0087 0.3524 0.0000 0.0000 0.0000 0.0000 0.0073 -0.0129 0.0000 -0.0215 -0.5539 0.0000 0.0000 -0.3276 0.6534 0.1844 83. (0.00015) RY*( 7)Cl 4 s( 0.00%)p 1.00( 81.90%)d 0.22( 18.10%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0135 0.9049 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.2744 -0.3252 -0.0007 -0.0002 0.0000 84. (0.00005) RY*( 8)Cl 4 s( 0.01%)p 1.00( 98.70%)d 0.01( 1.29%) 85. (0.00002) RY*( 9)Cl 4 s( 8.80%)p 4.15( 36.50%)d 6.21( 54.70%) 86. (0.00027) RY*( 1)Cl 5 s( 61.16%)p 0.15( 8.93%)d 0.49( 29.90%) 0.0000 0.0000 0.0012 0.7821 0.0000 0.0110 -0.2725 0.0000 -0.0125 -0.1217 0.0000 0.0000 0.0000 0.3386 0.0000 0.0000 0.4151 0.1102 87. (0.00015) RY*( 2)Cl 5 s( 7.78%)p 2.78( 21.66%)d 9.07( 70.56%) 0.0000 0.0000 -0.0083 0.2788 0.0000 0.0065 -0.3991 0.0000 0.0295 0.2375 0.0000 0.0000 -0.0001 0.1485 0.0000 -0.0001 -0.7402 -0.3683 88. (0.00011) RY*( 3)Cl 5 s( 0.00%)p 1.00( 45.99%)d 1.17( 54.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0105 0.6781 0.0001 0.3385 0.6523 -0.0001 -0.0001 89. (0.00012) RY*( 4)Cl 5 s( 1.20%)p49.68( 59.58%)d32.71( 39.22%) 0.0000 0.0000 0.0099 0.1091 0.0000 -0.0289 -0.3067 0.0000 -0.0265 -0.7072 0.0000 0.0000 0.0001 -0.5308 0.0000 0.0000 -0.2418 0.2280 90. (0.00007) RY*( 5)Cl 5 s( 0.00%)p 1.00( 50.18%)d 0.99( 49.82%) 91. (0.00003) RY*( 6)Cl 5 s( 5.52%)p13.00( 71.70%)d 4.13( 22.78%) 92. (0.00001) RY*( 7)Cl 5 s( 8.08%)p 2.67( 21.55%)d 8.71( 70.37%) 93. (0.00001) RY*( 8)Cl 5 s( 16.28%)p 1.03( 16.82%)d 4.11( 66.90%) 94. (0.00001) RY*( 9)Cl 5 s( 0.00%)p 1.00( 3.89%)d24.73( 96.11%) 95. (0.00027) RY*( 1)Cl 6 s( 61.18%)p 0.15( 8.92%)d 0.49( 29.90%) 0.0000 0.0000 0.0012 0.7822 0.0000 -0.0110 0.2723 0.0000 -0.0124 -0.1216 0.0000 0.0000 0.0000 -0.3387 0.0000 0.0000 0.4149 0.1101 96. (0.00015) RY*( 2)Cl 6 s( 7.77%)p 2.78( 21.65%)d 9.08( 70.58%) 0.0000 0.0000 -0.0083 0.2787 0.0000 -0.0065 0.3991 0.0000 0.0295 0.2373 0.0000 0.0000 -0.0002 -0.1482 0.0001 -0.0002 -0.7404 -0.3683 97. (0.00011) RY*( 3)Cl 6 s( 0.00%)p 1.00( 46.00%)d 1.17( 54.00%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0105 0.6781 -0.0001 -0.3385 0.6523 -0.0002 -0.0001 98. (0.00012) RY*( 4)Cl 6 s( 1.20%)p49.64( 59.59%)d32.67( 39.21%) 0.0000 0.0000 0.0099 0.1091 0.0000 0.0289 0.3066 0.0000 -0.0266 -0.7074 0.0000 0.0000 0.0000 0.5308 0.0000 0.0000 -0.2415 0.2281 99. (0.00007) RY*( 5)Cl 6 s( 0.00%)p 1.00( 50.18%)d 0.99( 49.82%) 100. (0.00003) RY*( 6)Cl 6 s( 5.51%)p13.01( 71.71%)d 4.13( 22.78%) 101. (0.00001) RY*( 7)Cl 6 s( 8.07%)p 2.67( 21.54%)d 8.72( 70.38%) 102. (0.00001) RY*( 8)Cl 6 s( 16.28%)p 1.03( 16.83%)d 4.11( 66.89%) 103. (0.00001) RY*( 9)Cl 6 s( 0.00%)p 1.00( 3.89%)d24.74( 96.11%) 104. (0.00039) RY*( 1)Cl 7 s( 1.03%)p10.06( 10.37%)d85.93( 88.60%) 0.0000 0.0000 -0.0006 0.1015 0.0000 0.0000 0.0000 0.0000 0.0007 -0.0463 0.0000 -0.0211 -0.3180 -0.0001 0.0000 0.0145 0.4417 -0.8311 105. (0.00034) RY*( 2)Cl 7 s( 77.32%)p 0.22( 16.68%)d 0.08( 6.00%) 0.0000 0.0000 0.0006 0.8793 0.0000 0.0000 0.0000 0.0000 -0.0024 0.0656 0.0000 0.0134 -0.4029 0.0003 0.0001 -0.0861 -0.1399 0.1817 106. (0.00029) RY*( 3)Cl 7 s( 0.00%)p 1.00( 1.99%)d49.31( 98.01%) 0.0000 0.0000 0.0000 0.0003 0.0000 -0.0166 -0.1400 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.9139 -0.3807 0.0001 -0.0001 0.0001 107. (0.00026) RY*( 4)Cl 7 s( 0.00%)p 1.00( 16.29%)d 5.14( 83.71%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0383 -0.4017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2993 0.8646 -0.0001 0.0000 0.0000 108. (0.00016) RY*( 5)Cl 7 s( 0.41%)p17.56( 7.16%)d99.99( 92.44%) 0.0000 0.0000 -0.0027 0.0638 0.0000 0.0000 0.0005 0.0000 -0.0214 -0.0578 0.0000 0.0053 0.2603 -0.0002 0.0001 -0.9379 0.2115 0.0074 109. (0.00014) RY*( 6)Cl 7 s( 12.42%)p 2.47( 30.75%)d 4.57( 56.83%) 0.0000 0.0000 -0.0087 0.3524 0.0000 0.0000 0.0000 0.0000 0.0073 -0.0128 0.0000 0.0215 0.5539 0.0000 0.0001 0.3273 0.6536 0.1844 110. (0.00015) RY*( 7)Cl 7 s( 0.00%)p 1.00( 81.92%)d 0.22( 18.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0135 0.9050 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 -0.2742 0.3250 0.0005 -0.0001 0.0000 111. (0.00005) RY*( 8)Cl 7 s( 0.01%)p 1.00( 98.70%)d 0.01( 1.29%) 112. (0.00002) RY*( 9)Cl 7 s( 8.80%)p 4.15( 36.52%)d 6.21( 54.68%) 113. (0.00007) RY*( 1)Br 8 s( 11.94%)p 7.38( 88.06%) 114. (0.00005) RY*( 2)Br 8 s( 2.07%)p47.37( 97.93%) 115. (0.00004) RY*( 3)Br 8 s( 0.00%)p 1.00(100.00%) 116. (0.00001) RY*( 4)Br 8 s( 86.01%)p 0.16( 13.99%) 117. (0.13488) BD*( 1)Al 1 -Cl 4 ( 87.94%) 0.9378*Al 1 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 -0.0010 0.4486 0.0129 0.0003 -0.5373 -0.0159 0.0000 -0.0074 0.0012 -0.0002 -0.6894 -0.0461 0.0021 0.1501 0.0035 0.0874 0.0447 ( 12.06%) -0.3472*Cl 4 s( 22.75%)p 3.39( 77.11%)d 0.01( 0.14%) 0.0000 -0.0002 0.4769 0.0078 0.0000 0.7064 0.0006 0.0000 -0.0017 0.0000 0.0000 0.5216 -0.0048 0.0000 0.0310 0.0000 0.0102 0.0175 118. (0.07907) BD*( 1)Al 1 -Cl 5 ( 82.68%) 0.9093*Al 1 s( 29.95%)p 2.25( 67.42%)d 0.09( 2.63%) 0.0000 -0.0001 0.5471 -0.0125 0.0000 0.4264 0.0244 0.0000 0.6998 0.0447 0.0000 0.0000 0.0000 0.1166 0.0000 0.0000 -0.0884 -0.0702 ( 17.32%) -0.4162*Cl 5 s( 28.98%)p 2.44( 70.83%)d 0.01( 0.19%) 0.0000 0.0000 0.5384 -0.0003 0.0000 -0.4060 0.0094 0.0000 -0.7368 0.0236 0.0000 0.0000 0.0000 0.0319 0.0000 0.0000 -0.0197 -0.0212 119. (0.13487) BD*( 1)Al 1 -Cl 7 ( 87.94%) 0.9378*Al 1 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 -0.0010 0.4486 0.0129 0.0003 -0.5373 -0.0159 0.0000 -0.0074 0.0012 0.0002 0.6894 0.0461 0.0021 -0.1502 -0.0035 0.0874 0.0447 ( 12.06%) -0.3472*Cl 7 s( 22.76%)p 3.39( 77.11%)d 0.01( 0.14%) 0.0000 -0.0002 0.4770 0.0078 0.0000 0.7064 0.0006 0.0000 -0.0017 0.0000 0.0000 -0.5216 0.0048 0.0000 -0.0310 0.0000 0.0102 0.0175 120. (0.07467) BD*( 1)Al 1 -Br 8 ( 78.89%) 0.8882*Al 1 s( 29.65%)p 2.29( 67.80%)d 0.09( 2.55%) 0.0000 -0.0001 0.5445 -0.0004 0.0001 0.4438 0.0303 0.0000 -0.6910 -0.0517 0.0000 0.0000 0.0000 -0.1195 0.0000 0.0000 -0.0816 -0.0674 ( 21.11%) -0.4594*Br 8 s( 21.65%)p 3.62( 78.35%) 0.4653 0.0010 -0.4491 -0.0107 0.7624 0.0225 0.0000 0.0000 121. (0.07467) BD*( 1)Al 2 -Br 3 ( 78.89%) 0.8882*Al 2 s( 29.65%)p 2.29( 67.80%)d 0.09( 2.55%) 0.0000 -0.0001 0.5445 -0.0004 -0.0001 -0.4438 -0.0303 0.0000 -0.6910 -0.0517 0.0000 0.0000 0.0000 0.1195 0.0000 0.0000 -0.0816 -0.0674 ( 21.11%) -0.4594*Br 3 s( 21.64%)p 3.62( 78.36%) 0.4652 0.0010 0.4491 0.0107 0.7624 0.0225 0.0001 0.0000 122. (0.13487) BD*( 1)Al 2 -Cl 4 ( 87.94%) 0.9378*Al 2 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 0.0010 -0.4486 -0.0129 0.0003 -0.5372 -0.0159 0.0000 0.0074 -0.0012 0.0002 0.6894 0.0461 0.0021 0.1501 -0.0035 -0.0874 -0.0447 ( 12.06%) -0.3472*Cl 4 s( 22.75%)p 3.39( 77.11%)d 0.01( 0.14%) 0.0000 0.0002 -0.4769 -0.0078 0.0000 0.7064 0.0006 0.0000 0.0017 0.0000 0.0000 -0.5216 0.0048 0.0000 0.0310 0.0000 -0.0102 -0.0175 123. (0.07907) BD*( 1)Al 2 -Cl 6 ( 82.68%) 0.9093*Al 2 s( 29.94%)p 2.25( 67.42%)d 0.09( 2.63%) 0.0000 -0.0001 0.5471 -0.0125 0.0000 -0.4264 -0.0244 0.0000 0.6999 0.0447 0.0000 0.0000 0.0000 -0.1166 0.0000 0.0000 -0.0884 -0.0702 ( 17.32%) -0.4162*Cl 6 s( 28.98%)p 2.44( 70.83%)d 0.01( 0.19%) 0.0000 0.0000 0.5384 -0.0003 0.0000 0.4059 -0.0094 0.0000 -0.7368 0.0236 0.0000 0.0001 0.0000 -0.0319 0.0000 0.0000 -0.0197 -0.0212 124. (0.13487) BD*( 1)Al 2 -Cl 7 ( 87.94%) 0.9378*Al 2 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 0.0010 -0.4486 -0.0129 0.0003 -0.5373 -0.0159 0.0000 0.0074 -0.0012 -0.0002 -0.6894 -0.0461 0.0021 -0.1501 0.0035 -0.0874 -0.0447 ( 12.06%) -0.3472*Cl 7 s( 22.76%)p 3.39( 77.11%)d 0.01( 0.14%) 0.0000 0.0002 -0.4770 -0.0078 0.0000 0.7064 0.0006 0.0000 0.0017 0.0000 0.0000 0.5215 -0.0048 0.0000 -0.0310 0.0000 -0.0102 -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 -Cl 4 135.1 180.3 143.1 180.6 8.0 53.8 359.9 8.9 2. BD ( 1)Al 1 -Cl 5 90.0 61.5 90.0 58.8 2.7 -- -- -- 3. BD ( 1)Al 1 -Cl 7 44.9 180.3 36.9 180.6 8.0 126.2 359.9 8.9 4. BD ( 1)Al 1 -Br 8 90.0 300.0 90.0 302.6 2.6 -- -- -- 5. BD ( 1)Al 2 -Br 3 90.0 240.0 90.0 237.4 2.6 -- -- -- 6. BD ( 1)Al 2 -Cl 4 135.1 359.7 143.1 359.4 8.0 53.8 180.1 8.9 7. BD ( 1)Al 2 -Cl 6 90.0 118.5 90.0 121.2 2.7 -- -- -- 8. BD ( 1)Al 2 -Cl 7 44.9 359.7 36.9 359.4 8.0 126.2 180.1 8.9 40. LP ( 2)Br 3 -- -- 90.0 150.1 -- -- -- -- 41. LP ( 3)Br 3 -- -- 0.0 0.0 -- -- -- -- 42. LP ( 1)Cl 4 -- -- 179.3 270.0 -- -- -- -- 43. LP ( 2)Cl 4 -- -- 90.2 90.0 -- -- -- -- 44. LP ( 1)Cl 5 -- -- 90.0 62.2 -- -- -- -- 45. LP ( 2)Cl 5 -- -- 90.0 331.5 -- -- -- -- 46. LP ( 3)Cl 5 -- -- 0.0 0.0 -- -- -- -- 47. LP ( 1)Cl 6 -- -- 90.0 117.8 -- -- -- -- 48. LP ( 2)Cl 6 -- -- 90.0 208.5 -- -- -- -- 49. LP ( 3)Cl 6 -- -- 0.0 0.0 -- -- -- -- 50. LP ( 1)Cl 7 -- -- 0.7 270.1 -- -- -- -- 51. LP ( 2)Cl 7 -- -- 89.8 90.0 -- -- -- -- 53. LP ( 2)Br 8 -- -- 90.0 29.9 -- -- -- -- 54. LP ( 3)Br 8 -- -- 0.0 0.0 -- -- -- -- 117. BD*( 1)Al 1 -Cl 4 135.1 180.3 143.1 180.6 8.0 53.8 359.9 8.9 119. BD*( 1)Al 1 -Cl 7 44.9 180.3 36.9 180.6 8.0 126.2 359.9 8.9 122. BD*( 1)Al 2 -Cl 4 135.1 359.7 143.1 359.4 8.0 53.8 180.1 8.9 124. BD*( 1)Al 2 -Cl 7 44.9 359.7 36.9 359.4 8.0 126.2 180.1 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 -Cl 4 / 56. RY*( 2)Al 1 0.54 1.06 0.021 1. BD ( 1)Al 1 -Cl 4 / 70. RY*( 7)Al 2 0.53 0.88 0.019 1. BD ( 1)Al 1 -Cl 4 /118. BD*( 1)Al 1 -Cl 5 1.13 0.78 0.027 1. BD ( 1)Al 1 -Cl 4 /119. BD*( 1)Al 1 -Cl 7 2.86 0.70 0.041 1. BD ( 1)Al 1 -Cl 4 /120. BD*( 1)Al 1 -Br 8 1.22 0.79 0.028 1. BD ( 1)Al 1 -Cl 4 /121. BD*( 1)Al 2 -Br 3 0.78 0.79 0.022 1. BD ( 1)Al 1 -Cl 4 /122. BD*( 1)Al 2 -Cl 4 0.89 0.70 0.023 1. BD ( 1)Al 1 -Cl 4 /123. BD*( 1)Al 2 -Cl 6 0.53 0.78 0.018 1. BD ( 1)Al 1 -Cl 4 /124. BD*( 1)Al 2 -Cl 7 2.32 0.70 0.037 2. BD ( 1)Al 1 -Cl 5 / 57. RY*( 3)Al 1 0.88 1.10 0.028 2. BD ( 1)Al 1 -Cl 5 /117. BD*( 1)Al 1 -Cl 4 1.76 0.75 0.033 2. BD ( 1)Al 1 -Cl 5 /119. BD*( 1)Al 1 -Cl 7 1.76 0.75 0.033 2. BD ( 1)Al 1 -Cl 5 /120. BD*( 1)Al 1 -Br 8 0.91 0.84 0.025 3. BD ( 1)Al 1 -Cl 7 / 56. RY*( 2)Al 1 0.54 1.06 0.021 3. BD ( 1)Al 1 -Cl 7 / 70. RY*( 7)Al 2 0.53 0.88 0.019 3. BD ( 1)Al 1 -Cl 7 /117. BD*( 1)Al 1 -Cl 4 2.86 0.70 0.041 3. BD ( 1)Al 1 -Cl 7 /118. BD*( 1)Al 1 -Cl 5 1.13 0.78 0.027 3. BD ( 1)Al 1 -Cl 7 /120. BD*( 1)Al 1 -Br 8 1.22 0.79 0.028 3. BD ( 1)Al 1 -Cl 7 /121. BD*( 1)Al 2 -Br 3 0.78 0.79 0.022 3. BD ( 1)Al 1 -Cl 7 /122. BD*( 1)Al 2 -Cl 4 2.32 0.70 0.037 3. BD ( 1)Al 1 -Cl 7 /123. BD*( 1)Al 2 -Cl 6 0.53 0.78 0.018 3. BD ( 1)Al 1 -Cl 7 /124. BD*( 1)Al 2 -Cl 7 0.89 0.70 0.023 4. BD ( 1)Al 1 -Br 8 /117. BD*( 1)Al 1 -Cl 4 2.71 0.58 0.036 4. BD ( 1)Al 1 -Br 8 /118. BD*( 1)Al 1 -Cl 5 1.85 0.66 0.032 4. BD ( 1)Al 1 -Br 8 /119. BD*( 1)Al 1 -Cl 7 2.71 0.58 0.036 5. BD ( 1)Al 2 -Br 3 /122. BD*( 1)Al 2 -Cl 4 2.71 0.58 0.036 5. BD ( 1)Al 2 -Br 3 /123. BD*( 1)Al 2 -Cl 6 1.85 0.66 0.032 5. BD ( 1)Al 2 -Br 3 /124. BD*( 1)Al 2 -Cl 7 2.71 0.58 0.036 6. BD ( 1)Al 2 -Cl 4 / 61. RY*( 7)Al 1 0.53 0.88 0.019 6. BD ( 1)Al 2 -Cl 4 / 65. RY*( 2)Al 2 0.54 1.06 0.021 6. BD ( 1)Al 2 -Cl 4 /117. BD*( 1)Al 1 -Cl 4 0.89 0.70 0.023 6. BD ( 1)Al 2 -Cl 4 /118. BD*( 1)Al 1 -Cl 5 0.53 0.78 0.018 6. BD ( 1)Al 2 -Cl 4 /119. BD*( 1)Al 1 -Cl 7 2.32 0.70 0.037 6. BD ( 1)Al 2 -Cl 4 /120. BD*( 1)Al 1 -Br 8 0.78 0.79 0.022 6. BD ( 1)Al 2 -Cl 4 /121. BD*( 1)Al 2 -Br 3 1.22 0.79 0.028 6. BD ( 1)Al 2 -Cl 4 /123. BD*( 1)Al 2 -Cl 6 1.13 0.78 0.027 6. BD ( 1)Al 2 -Cl 4 /124. BD*( 1)Al 2 -Cl 7 2.86 0.70 0.041 7. BD ( 1)Al 2 -Cl 6 / 66. RY*( 3)Al 2 0.88 1.10 0.028 7. BD ( 1)Al 2 -Cl 6 /121. BD*( 1)Al 2 -Br 3 0.91 0.84 0.025 7. BD ( 1)Al 2 -Cl 6 /122. BD*( 1)Al 2 -Cl 4 1.76 0.75 0.033 7. BD ( 1)Al 2 -Cl 6 /124. BD*( 1)Al 2 -Cl 7 1.76 0.75 0.033 8. BD ( 1)Al 2 -Cl 7 / 61. RY*( 7)Al 1 0.53 0.88 0.019 8. BD ( 1)Al 2 -Cl 7 / 65. RY*( 2)Al 2 0.54 1.06 0.021 8. BD ( 1)Al 2 -Cl 7 /117. BD*( 1)Al 1 -Cl 4 2.32 0.70 0.037 8. BD ( 1)Al 2 -Cl 7 /118. BD*( 1)Al 1 -Cl 5 0.53 0.78 0.018 8. BD ( 1)Al 2 -Cl 7 /119. BD*( 1)Al 1 -Cl 7 0.89 0.70 0.023 8. BD ( 1)Al 2 -Cl 7 /120. BD*( 1)Al 1 -Br 8 0.78 0.79 0.022 8. BD ( 1)Al 2 -Cl 7 /121. BD*( 1)Al 2 -Br 3 1.22 0.79 0.028 8. BD ( 1)Al 2 -Cl 7 /122. BD*( 1)Al 2 -Cl 4 2.86 0.70 0.041 8. BD ( 1)Al 2 -Cl 7 /123. BD*( 1)Al 2 -Cl 6 1.13 0.78 0.027 10. CR ( 2)Al 1 /122. BD*( 1)Al 2 -Cl 4 0.94 4.80 0.062 10. CR ( 2)Al 1 /124. BD*( 1)Al 2 -Cl 7 0.94 4.80 0.062 15. CR ( 2)Al 2 /117. BD*( 1)Al 1 -Cl 4 0.94 4.80 0.062 15. CR ( 2)Al 2 /119. BD*( 1)Al 1 -Cl 7 0.94 4.80 0.062 20. CR ( 2)Cl 4 / 55. RY*( 1)Al 1 0.51 10.45 0.065 20. CR ( 2)Cl 4 / 56. RY*( 2)Al 1 0.73 10.45 0.079 20. CR ( 2)Cl 4 / 64. RY*( 1)Al 2 0.51 10.45 0.065 20. CR ( 2)Cl 4 / 65. RY*( 2)Al 2 0.73 10.45 0.079 25. CR ( 2)Cl 5 / 55. RY*( 1)Al 1 0.55 10.17 0.067 25. CR ( 2)Cl 5 / 57. RY*( 3)Al 1 2.00 10.15 0.128 25. CR ( 2)Cl 5 / 60. RY*( 6)Al 1 0.63 10.07 0.071 30. CR ( 2)Cl 6 / 64. RY*( 1)Al 2 0.55 10.17 0.067 30. CR ( 2)Cl 6 / 66. RY*( 3)Al 2 2.00 10.15 0.128 30. CR ( 2)Cl 6 / 69. RY*( 6)Al 2 0.63 10.07 0.071 35. CR ( 2)Cl 7 / 55. RY*( 1)Al 1 0.51 10.45 0.065 35. CR ( 2)Cl 7 / 56. RY*( 2)Al 1 0.73 10.45 0.079 35. CR ( 2)Cl 7 / 64. RY*( 1)Al 2 0.51 10.45 0.065 35. CR ( 2)Cl 7 / 65. RY*( 2)Al 2 0.73 10.45 0.079 39. LP ( 1)Br 3 / 64. RY*( 1)Al 2 0.58 1.01 0.022 39. LP ( 1)Br 3 / 66. RY*( 3)Al 2 1.43 1.00 0.034 39. LP ( 1)Br 3 / 68. RY*( 5)Al 2 1.53 0.97 0.034 39. LP ( 1)Br 3 / 73. RY*( 1)Br 3 0.65 4.02 0.046 39. LP ( 1)Br 3 / 76. RY*( 4)Br 3 0.87 16.73 0.108 39. LP ( 1)Br 3 /123. BD*( 1)Al 2 -Cl 6 0.90 0.73 0.023 40. LP ( 2)Br 3 / 64. RY*( 1)Al 2 1.58 0.70 0.030 40. LP ( 2)Br 3 / 69. RY*( 6)Al 2 0.56 0.60 0.017 40. LP ( 2)Br 3 /122. BD*( 1)Al 2 -Cl 4 2.82 0.34 0.028 40. LP ( 2)Br 3 /123. BD*( 1)Al 2 -Cl 6 6.02 0.42 0.045 40. LP ( 2)Br 3 /124. BD*( 1)Al 2 -Cl 7 2.82 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 /122. BD*( 1)Al 2 -Cl 4 5.95 0.34 0.041 41. LP ( 3)Br 3 /124. BD*( 1)Al 2 -Cl 7 5.96 0.34 0.041 42. LP ( 1)Cl 4 / 55. RY*( 1)Al 1 0.53 1.20 0.023 42. LP ( 1)Cl 4 / 56. RY*( 2)Al 1 1.00 1.20 0.031 42. LP ( 1)Cl 4 / 64. RY*( 1)Al 2 0.53 1.20 0.023 42. LP ( 1)Cl 4 / 65. RY*( 2)Al 2 1.00 1.20 0.031 43. LP ( 2)Cl 4 /118. BD*( 1)Al 1 -Cl 5 2.94 0.51 0.035 43. LP ( 2)Cl 4 /120. BD*( 1)Al 1 -Br 8 3.15 0.51 0.036 43. LP ( 2)Cl 4 /121. BD*( 1)Al 2 -Br 3 3.15 0.51 0.036 43. LP ( 2)Cl 4 /123. BD*( 1)Al 2 -Cl 6 2.94 0.51 0.035 44. LP ( 1)Cl 5 / 55. RY*( 1)Al 1 0.61 1.28 0.025 44. LP ( 1)Cl 5 / 57. RY*( 3)Al 1 2.48 1.26 0.050 44. LP ( 1)Cl 5 / 60. RY*( 6)Al 1 0.87 1.18 0.029 44. LP ( 1)Cl 5 /120. BD*( 1)Al 1 -Br 8 1.23 1.00 0.032 45. LP ( 2)Cl 5 / 55. RY*( 1)Al 1 2.47 0.73 0.038 45. LP ( 2)Cl 5 / 57. RY*( 3)Al 1 0.74 0.72 0.021 45. LP ( 2)Cl 5 /113. RY*( 1)Br 8 0.64 3.74 0.044 45. LP ( 2)Cl 5 /116. RY*( 4)Br 8 0.82 16.44 0.106 45. LP ( 2)Cl 5 /117. BD*( 1)Al 1 -Cl 4 3.14 0.37 0.031 45. LP ( 2)Cl 5 /119. BD*( 1)Al 1 -Cl 7 3.14 0.37 0.031 45. LP ( 2)Cl 5 /120. BD*( 1)Al 1 -Br 8 7.38 0.45 0.052 46. LP ( 3)Cl 5 / 56. RY*( 2)Al 1 1.30 0.73 0.028 46. LP ( 3)Cl 5 / 58. RY*( 4)Al 1 1.91 0.75 0.034 46. LP ( 3)Cl 5 /117. BD*( 1)Al 1 -Cl 4 6.24 0.37 0.044 46. LP ( 3)Cl 5 /119. BD*( 1)Al 1 -Cl 7 6.24 0.37 0.044 47. LP ( 1)Cl 6 / 64. RY*( 1)Al 2 0.61 1.28 0.025 47. LP ( 1)Cl 6 / 66. RY*( 3)Al 2 2.48 1.26 0.050 47. LP ( 1)Cl 6 / 69. RY*( 6)Al 2 0.87 1.18 0.029 47. LP ( 1)Cl 6 /121. BD*( 1)Al 2 -Br 3 1.23 1.00 0.032 48. LP ( 2)Cl 6 / 64. RY*( 1)Al 2 2.47 0.73 0.038 48. LP ( 2)Cl 6 / 66. RY*( 3)Al 2 0.74 0.72 0.021 48. LP ( 2)Cl 6 / 73. RY*( 1)Br 3 0.64 3.74 0.044 48. LP ( 2)Cl 6 / 76. RY*( 4)Br 3 0.82 16.44 0.106 48. LP ( 2)Cl 6 /121. BD*( 1)Al 2 -Br 3 7.38 0.45 0.052 48. LP ( 2)Cl 6 /122. BD*( 1)Al 2 -Cl 4 3.14 0.37 0.031 48. LP ( 2)Cl 6 /124. BD*( 1)Al 2 -Cl 7 3.14 0.37 0.031 49. LP ( 3)Cl 6 / 65. RY*( 2)Al 2 1.30 0.73 0.028 49. LP ( 3)Cl 6 / 67. RY*( 4)Al 2 1.91 0.75 0.034 49. LP ( 3)Cl 6 /122. BD*( 1)Al 2 -Cl 4 6.24 0.37 0.044 49. LP ( 3)Cl 6 /124. BD*( 1)Al 2 -Cl 7 6.24 0.37 0.044 50. LP ( 1)Cl 7 / 55. RY*( 1)Al 1 0.54 1.20 0.023 50. LP ( 1)Cl 7 / 56. RY*( 2)Al 1 1.00 1.20 0.031 50. LP ( 1)Cl 7 / 64. RY*( 1)Al 2 0.54 1.20 0.023 50. LP ( 1)Cl 7 / 65. RY*( 2)Al 2 1.00 1.20 0.031 51. LP ( 2)Cl 7 /118. BD*( 1)Al 1 -Cl 5 2.94 0.51 0.035 51. LP ( 2)Cl 7 /120. BD*( 1)Al 1 -Br 8 3.15 0.51 0.036 51. LP ( 2)Cl 7 /121. BD*( 1)Al 2 -Br 3 3.15 0.51 0.036 51. LP ( 2)Cl 7 /123. BD*( 1)Al 2 -Cl 6 2.94 0.51 0.035 52. LP ( 1)Br 8 / 55. RY*( 1)Al 1 0.58 1.01 0.022 52. LP ( 1)Br 8 / 57. RY*( 3)Al 1 1.43 1.00 0.034 52. LP ( 1)Br 8 / 59. RY*( 5)Al 1 1.53 0.97 0.034 52. LP ( 1)Br 8 /113. RY*( 1)Br 8 0.65 4.02 0.046 52. LP ( 1)Br 8 /116. RY*( 4)Br 8 0.87 16.73 0.108 52. LP ( 1)Br 8 /118. BD*( 1)Al 1 -Cl 5 0.90 0.73 0.023 53. LP ( 2)Br 8 / 55. RY*( 1)Al 1 1.58 0.70 0.030 53. LP ( 2)Br 8 / 60. RY*( 6)Al 1 0.56 0.60 0.017 53. LP ( 2)Br 8 /117. BD*( 1)Al 1 -Cl 4 2.82 0.34 0.028 53. LP ( 2)Br 8 /118. BD*( 1)Al 1 -Cl 5 6.03 0.42 0.045 53. LP ( 2)Br 8 /119. BD*( 1)Al 1 -Cl 7 2.82 0.34 0.028 54. LP ( 3)Br 8 / 56. RY*( 2)Al 1 0.97 0.70 0.024 54. LP ( 3)Br 8 / 58. RY*( 4)Al 1 1.25 0.71 0.027 54. LP ( 3)Br 8 /117. BD*( 1)Al 1 -Cl 4 5.96 0.34 0.041 54. LP ( 3)Br 8 /119. BD*( 1)Al 1 -Cl 7 5.95 0.34 0.041 117. BD*( 1)Al 1 -Cl 4 / 55. RY*( 1)Al 1 1.28 0.36 0.068 117. BD*( 1)Al 1 -Cl 4 / 56. RY*( 2)Al 1 3.19 0.37 0.108 117. BD*( 1)Al 1 -Cl 4 / 83. RY*( 7)Cl 4 0.56 0.55 0.060 117. BD*( 1)Al 1 -Cl 4 /118. BD*( 1)Al 1 -Cl 5 1.83 0.08 0.034 117. BD*( 1)Al 1 -Cl 4 /120. BD*( 1)Al 1 -Br 8 2.79 0.09 0.043 119. BD*( 1)Al 1 -Cl 7 / 55. RY*( 1)Al 1 1.28 0.36 0.068 119. BD*( 1)Al 1 -Cl 7 / 56. RY*( 2)Al 1 3.19 0.37 0.108 119. BD*( 1)Al 1 -Cl 7 /110. RY*( 7)Cl 7 0.56 0.55 0.060 119. BD*( 1)Al 1 -Cl 7 /118. BD*( 1)Al 1 -Cl 5 1.83 0.08 0.034 119. BD*( 1)Al 1 -Cl 7 /120. BD*( 1)Al 1 -Br 8 2.79 0.09 0.043 122. BD*( 1)Al 2 -Cl 4 / 64. RY*( 1)Al 2 1.28 0.36 0.068 122. BD*( 1)Al 2 -Cl 4 / 65. RY*( 2)Al 2 3.19 0.37 0.108 122. BD*( 1)Al 2 -Cl 4 / 83. RY*( 7)Cl 4 0.56 0.55 0.060 122. BD*( 1)Al 2 -Cl 4 /121. BD*( 1)Al 2 -Br 3 2.79 0.09 0.043 122. BD*( 1)Al 2 -Cl 4 /123. BD*( 1)Al 2 -Cl 6 1.83 0.08 0.034 124. BD*( 1)Al 2 -Cl 7 / 64. RY*( 1)Al 2 1.28 0.36 0.068 124. BD*( 1)Al 2 -Cl 7 / 65. RY*( 2)Al 2 3.19 0.37 0.108 124. BD*( 1)Al 2 -Cl 7 /110. RY*( 7)Cl 7 0.56 0.55 0.060 124. BD*( 1)Al 2 -Cl 7 /121. BD*( 1)Al 2 -Br 3 2.79 0.09 0.043 124. BD*( 1)Al 2 -Cl 7 /123. BD*( 1)Al 2 -Cl 6 1.83 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 -Cl 4 1.96823 -0.67335 119(g),124(v),120(g),118(g) 122(g),121(v),123(v),56(g) 70(v) 2. BD ( 1)Al 1 -Cl 5 1.97666 -0.72693 117(g),119(g),120(g),57(g) 3. BD ( 1)Al 1 -Cl 7 1.96823 -0.67342 117(g),122(v),120(g),118(g) 124(g),121(v),123(v),56(g) 70(v) 4. BD ( 1)Al 1 -Br 8 1.96932 -0.55254 117(g),119(g),118(g) 5. BD ( 1)Al 2 -Br 3 1.96932 -0.55252 122(g),124(g),123(g) 6. BD ( 1)Al 2 -Cl 4 1.96823 -0.67337 124(g),119(v),121(g),123(g) 117(g),120(v),118(v),65(g) 61(v) 7. BD ( 1)Al 2 -Cl 6 1.97666 -0.72692 122(g),124(g),121(g),66(g) 8. BD ( 1)Al 2 -Cl 7 1.96823 -0.67341 122(g),117(v),121(g),123(g) 119(g),120(v),118(v),65(g) 61(v) 9. CR ( 1)Al 1 2.00000 -55.60937 10. CR ( 2)Al 1 1.99943 -4.77070 124(v),122(v) 11. CR ( 3)Al 1 1.99992 -2.80168 12. CR ( 4)Al 1 1.99996 -2.79911 13. CR ( 5)Al 1 1.99991 -2.80336 14. CR ( 1)Al 2 2.00000 -55.60938 15. CR ( 2)Al 2 1.99943 -4.77070 119(v),117(v) 16. CR ( 3)Al 2 1.99992 -2.80168 17. CR ( 4)Al 2 1.99996 -2.79912 18. CR ( 5)Al 2 1.99991 -2.80336 19. CR ( 1)Cl 4 2.00000 -100.72087 20. CR ( 2)Cl 4 1.99979 -10.05942 56(v),65(v),64(v),55(v) 21. CR ( 3)Cl 4 1.99994 -7.28052 22. CR ( 4)Cl 4 1.99999 -7.27666 23. CR ( 5)Cl 4 1.99997 -7.27988 24. CR ( 1)Cl 5 2.00000 -100.87706 25. CR ( 2)Cl 5 1.99977 -9.77931 57(v),60(v),55(v) 26. CR ( 3)Cl 5 1.99997 -7.22291 27. CR ( 4)Cl 5 1.99995 -7.22527 28. CR ( 5)Cl 5 1.99999 -7.22211 29. CR ( 1)Cl 6 2.00000 -100.87706 30. CR ( 2)Cl 6 1.99977 -9.77931 66(v),69(v),64(v) 31. CR ( 3)Cl 6 1.99997 -7.22291 32. CR ( 4)Cl 6 1.99995 -7.22527 33. CR ( 5)Cl 6 1.99999 -7.22211 34. CR ( 1)Cl 7 2.00000 -100.72089 35. CR ( 2)Cl 7 1.99979 -10.05943 56(v),65(v),55(v),64(v) 36. CR ( 3)Cl 7 1.99994 -7.28054 37. CR ( 4)Cl 7 1.99999 -7.27668 38. CR ( 5)Cl 7 1.99997 -7.27990 39. LP ( 1)Br 3 1.97996 -0.62592 68(v),66(v),123(v),76(g) 73(g),64(v) 40. LP ( 2)Br 3 1.92814 -0.31074 123(v),122(v),124(v),64(v) 69(v) 41. LP ( 3)Br 3 1.91965 -0.31205 124(v),122(v),67(v),65(v) 42. LP ( 1)Cl 4 1.98242 -0.80907 56(v),65(v),64(v),55(v) 43. LP ( 2)Cl 4 1.95290 -0.39714 120(v),121(v),123(v),118(v) 44. LP ( 1)Cl 5 1.98350 -0.89064 57(v),120(v),60(v),55(v) 45. LP ( 2)Cl 5 1.93151 -0.34149 120(v),119(v),117(v),55(v) 116(r),57(v),113(r) 46. LP ( 3)Cl 5 1.92440 -0.34355 117(v),119(v),58(v),56(v) 47. LP ( 1)Cl 6 1.98350 -0.89065 66(v),121(v),69(v),64(v) 48. LP ( 2)Cl 6 1.93151 -0.34148 121(v),124(v),122(v),64(v) 76(r),66(v),73(r) 49. LP ( 3)Cl 6 1.92441 -0.34354 122(v),124(v),67(v),65(v) 50. LP ( 1)Cl 7 1.98242 -0.80905 65(v),56(v),55(v),64(v) 51. LP ( 2)Cl 7 1.95289 -0.39716 120(v),121(v),118(v),123(v) 52. LP ( 1)Br 8 1.97996 -0.62591 59(v),57(v),118(v),116(g) 113(g),55(v) 53. LP ( 2)Br 8 1.92814 -0.31074 118(v),119(v),117(v),55(v) 60(v) 54. LP ( 3)Br 8 1.91964 -0.31205 117(v),119(v),58(v),56(v) 55. RY*( 1)Al 1 0.02589 0.38596 56. RY*( 2)Al 1 0.02302 0.39087 57. RY*( 3)Al 1 0.02014 0.37378 58. RY*( 4)Al 1 0.00828 0.40270 59. RY*( 5)Al 1 0.00518 0.34121 60. RY*( 6)Al 1 0.00313 0.28580 61. RY*( 7)Al 1 0.00206 0.20989 62. RY*( 8)Al 1 0.00186 0.36853 63. RY*( 9)Al 1 0.00068 0.19368 64. RY*( 1)Al 2 0.02589 0.38596 65. RY*( 2)Al 2 0.02302 0.39086 66. RY*( 3)Al 2 0.02014 0.37376 67. RY*( 4)Al 2 0.00828 0.40270 68. RY*( 5)Al 2 0.00518 0.34121 69. RY*( 6)Al 2 0.00313 0.28583 70. RY*( 7)Al 2 0.00206 0.20991 71. RY*( 8)Al 2 0.00186 0.36851 72. RY*( 9)Al 2 0.00068 0.19368 73. RY*( 1)Br 3 0.00007 3.39586 74. RY*( 2)Br 3 0.00005 0.71284 75. RY*( 3)Br 3 0.00004 0.55472 76. RY*( 4)Br 3 0.00001 16.10233 77. RY*( 1)Cl 4 0.00039 0.74901 78. RY*( 2)Cl 4 0.00034 0.76626 79. RY*( 3)Cl 4 0.00029 0.80984 80. RY*( 4)Cl 4 0.00026 1.02034 81. RY*( 5)Cl 4 0.00016 0.77169 82. RY*( 6)Cl 4 0.00014 0.66317 83. RY*( 7)Cl 4 0.00015 0.57801 84. RY*( 8)Cl 4 0.00005 0.52517 85. RY*( 9)Cl 4 0.00002 0.76578 86. RY*( 1)Cl 5 0.00027 0.79704 87. RY*( 2)Cl 5 0.00015 0.89269 88. RY*( 3)Cl 5 0.00011 0.64786 89. RY*( 4)Cl 5 0.00012 0.57199 90. RY*( 5)Cl 5 0.00007 0.75551 91. RY*( 6)Cl 5 0.00003 0.72997 92. RY*( 7)Cl 5 0.00001 0.77178 93. RY*( 8)Cl 5 0.00001 0.77384 94. RY*( 9)Cl 5 0.00001 0.84344 95. RY*( 1)Cl 6 0.00027 0.79707 96. RY*( 2)Cl 6 0.00015 0.89272 97. RY*( 3)Cl 6 0.00011 0.64784 98. RY*( 4)Cl 6 0.00012 0.57192 99. RY*( 5)Cl 6 0.00007 0.75552 100. RY*( 6)Cl 6 0.00003 0.72995 101. RY*( 7)Cl 6 0.00001 0.77182 102. RY*( 8)Cl 6 0.00001 0.77381 103. RY*( 9)Cl 6 0.00001 0.84345 104. RY*( 1)Cl 7 0.00039 0.74904 105. RY*( 2)Cl 7 0.00034 0.76619 106. RY*( 3)Cl 7 0.00029 0.80980 107. RY*( 4)Cl 7 0.00026 1.02038 108. RY*( 5)Cl 7 0.00016 0.77172 109. RY*( 6)Cl 7 0.00014 0.66318 110. RY*( 7)Cl 7 0.00015 0.57800 111. RY*( 8)Cl 7 0.00005 0.52518 112. RY*( 9)Cl 7 0.00002 0.76573 113. RY*( 1)Br 8 0.00007 3.39663 114. RY*( 2)Br 8 0.00005 0.71303 115. RY*( 3)Br 8 0.00004 0.55472 116. RY*( 4)Br 8 0.00001 16.10145 117. BD*( 1)Al 1 -Cl 4 0.13488 0.02579 122(g),119(g),124(v),56(g) 120(g),118(g),55(g),83(g) 118. BD*( 1)Al 1 -Cl 5 0.07907 0.10877 119. BD*( 1)Al 1 -Cl 7 0.13487 0.02582 124(g),117(g),122(v),56(g) 120(g),118(g),55(g),110(g) 120. BD*( 1)Al 1 -Br 8 0.07467 0.11259 121. BD*( 1)Al 2 -Br 3 0.07467 0.11255 122. BD*( 1)Al 2 -Cl 4 0.13487 0.02580 117(g),124(g),119(v),65(g) 121(g),123(g),64(g),83(g) 123. BD*( 1)Al 2 -Cl 6 0.07907 0.10876 124. BD*( 1)Al 2 -Cl 7 0.13487 0.02580 122(g),119(g),117(v),65(g) 121(g),123(g),64(g),110(g) ------------------------------- Total Lewis 162.96701 ( 99.3701%) Valence non-Lewis 0.84698 ( 0.5164%) Rydberg non-Lewis 0.18601 ( 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= 4230. 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 --- -1.4145 -0.5292 -0.0017 -0.0003 0.0002 2.3603 Low frequencies --- 17.4891 51.1468 78.5185 Diagonal vibrational polarizability: 98.7081478 71.3168226 41.0512704 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 17.4891 51.1468 78.5185 Red. masses -- 51.7109 43.3382 42.3583 Frc consts -- 0.0093 0.0668 0.1539 IR Inten -- 0.4262 0.0000 0.0212 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.09 0.00 0.00 0.00 0.12 0.13 -0.03 0.00 2 13 0.00 0.09 0.00 0.00 0.00 -0.12 -0.13 -0.03 0.00 3 35 0.41 -0.15 0.00 0.00 0.00 0.31 -0.29 0.06 0.00 4 17 0.00 0.39 0.00 0.12 0.00 0.00 0.00 0.15 0.08 5 17 0.37 -0.12 0.00 0.00 0.00 0.61 0.55 -0.25 0.00 6 17 -0.37 -0.12 0.00 0.00 0.00 -0.61 -0.55 -0.25 0.00 7 17 0.00 0.39 0.00 -0.12 0.00 0.00 0.00 0.15 -0.08 8 35 -0.41 -0.15 0.00 0.00 0.00 -0.31 0.29 0.06 0.00 4 5 6 A A A Frequencies -- 98.7699 103.0761 120.5698 Red. masses -- 41.9869 37.9242 38.6479 Frc consts -- 0.2413 0.2374 0.3310 IR Inten -- 0.1874 2.6272 12.8998 Atom AN X Y Z X Y Z X Y Z 1 13 0.15 0.36 0.00 0.00 0.00 -0.24 0.28 0.01 0.00 2 13 0.15 -0.36 0.00 0.00 0.00 -0.24 0.28 -0.01 0.00 3 35 -0.30 -0.14 0.00 0.00 0.00 0.21 -0.06 0.23 0.00 4 17 0.17 0.00 0.00 0.00 0.55 -0.31 0.29 0.00 0.00 5 17 0.38 0.25 0.00 0.00 0.00 0.02 -0.37 0.38 0.00 6 17 0.38 -0.25 0.00 0.00 0.00 0.02 -0.37 -0.38 0.00 7 17 0.17 0.00 0.00 0.00 -0.55 -0.31 0.29 0.00 0.00 8 35 -0.30 0.14 0.00 0.00 0.00 0.21 -0.06 -0.23 0.00 7 8 9 A A A Frequencies -- 122.7382 156.6997 158.2673 Red. masses -- 34.1966 31.3225 41.2186 Frc consts -- 0.3035 0.4532 0.6083 IR Inten -- 6.0714 0.0000 5.1962 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 -0.25 0.00 0.00 0.53 0.06 -0.15 0.00 2 13 0.00 0.00 -0.25 0.00 0.00 -0.53 -0.06 -0.15 0.00 3 35 0.00 0.00 0.05 0.00 0.00 0.09 -0.17 -0.21 0.00 4 17 0.00 -0.35 -0.35 0.38 0.00 0.00 0.00 0.55 0.02 5 17 0.00 0.00 0.43 0.00 0.00 -0.26 -0.30 0.05 0.00 6 17 0.00 0.00 0.43 0.00 0.00 0.26 0.30 0.05 0.00 7 17 0.00 0.35 -0.35 -0.38 0.00 0.00 0.00 0.55 -0.02 8 35 0.00 0.00 0.05 0.00 0.00 -0.09 0.17 -0.21 0.00 10 11 12 A A A Frequencies -- 193.9118 263.3283 278.5735 Red. masses -- 35.0704 31.0026 38.2819 Frc consts -- 0.7770 1.2666 1.7503 IR Inten -- 1.5736 0.0001 25.9331 Atom AN X Y Z X Y Z X Y Z 1 13 0.39 0.18 0.00 0.00 0.00 -0.50 -0.11 -0.18 0.00 2 13 -0.39 0.18 0.00 0.00 0.00 0.50 -0.11 0.18 0.00 3 35 -0.02 -0.18 0.00 0.00 0.00 0.01 -0.11 -0.19 0.00 4 17 0.00 -0.14 0.27 0.50 0.00 0.00 0.52 0.00 0.00 5 17 0.14 0.42 0.00 0.00 0.00 -0.04 -0.20 -0.32 0.00 6 17 -0.14 0.42 0.00 0.00 0.00 0.04 -0.20 0.32 0.00 7 17 0.00 -0.14 -0.27 -0.50 0.00 0.00 0.52 0.00 0.00 8 35 0.02 -0.18 0.00 0.00 0.00 -0.01 -0.11 0.19 0.00 13 14 15 A A A Frequencies -- 308.3619 412.8596 419.6663 Red. masses -- 36.3728 29.3565 30.2192 Frc consts -- 2.0377 2.9482 3.1358 IR Inten -- 2.2088 149.1704 409.8056 Atom AN X Y Z X Y Z X Y Z 1 13 0.04 -0.13 0.00 0.00 0.00 0.59 0.60 -0.23 0.00 2 13 -0.04 -0.13 0.00 0.00 0.00 0.59 0.60 0.23 0.00 3 35 0.07 0.12 0.00 0.00 0.00 -0.02 -0.08 -0.12 0.00 4 17 0.00 0.04 0.63 0.00 0.00 -0.38 -0.21 0.00 0.00 5 17 -0.15 -0.20 0.00 0.00 0.00 -0.04 -0.09 -0.12 0.00 6 17 0.15 -0.20 0.00 0.00 0.00 -0.04 -0.09 0.12 0.00 7 17 0.00 0.04 -0.63 0.00 0.00 -0.38 -0.21 0.00 0.00 8 35 -0.07 0.12 0.00 0.00 0.00 -0.02 -0.08 0.12 0.00 16 17 18 A A A Frequencies -- 460.9371 570.9141 582.9495 Red. masses -- 29.5998 29.4415 29.3185 Frc consts -- 3.7053 5.6539 5.8702 IR Inten -- 34.9059 32.6906 277.4294 Atom AN X Y Z X Y Z X Y Z 1 13 0.61 -0.26 0.00 0.15 0.59 0.00 0.19 0.58 0.00 2 13 -0.61 -0.25 0.00 0.15 -0.59 0.00 -0.19 0.58 0.00 3 35 0.07 0.11 0.00 0.03 0.06 0.00 -0.02 -0.05 0.00 4 17 0.00 0.02 -0.19 -0.01 0.00 0.00 0.00 -0.02 -0.03 5 17 -0.07 -0.08 0.00 -0.17 -0.31 0.00 -0.17 -0.31 0.00 6 17 0.07 -0.08 0.00 -0.17 0.32 0.00 0.16 -0.31 0.00 7 17 0.00 0.02 0.19 -0.01 0.00 0.00 0.00 -0.02 0.03 8 35 -0.07 0.11 0.00 0.03 -0.06 0.00 0.02 -0.05 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 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 17 and mass 34.96885 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 -- 3355.683917179.234589211.77485 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02581 0.01206 0.00940 Rotational constants (GHZ): 0.53782 0.25138 0.19592 Zero-point vibrational energy 26310.5 (Joules/Mol) 6.28837 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 25.16 73.59 112.97 142.11 148.30 (Kelvin) 173.47 176.59 225.46 227.71 279.00 378.87 400.80 443.66 594.01 603.81 663.18 821.42 838.73 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= -0.034127 Sum of electronic and zero-point Energies= -2352.406257 Sum of electronic and thermal Energies= -2352.393712 Sum of electronic and thermal Enthalpies= -2352.392768 Sum of electronic and thermal Free Energies= -2352.450405 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.161 36.764 121.309 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.761 Vibrational 12.383 30.803 44.081 Vibration 1 0.593 1.986 6.901 Vibration 2 0.595 1.977 4.773 Vibration 3 0.600 1.964 3.928 Vibration 4 0.604 1.950 3.478 Vibration 5 0.605 1.947 3.395 Vibration 6 0.609 1.932 3.091 Vibration 7 0.610 1.930 3.057 Vibration 8 0.620 1.895 2.589 Vibration 9 0.621 1.893 2.570 Vibration 10 0.635 1.848 2.190 Vibration 11 0.670 1.740 1.640 Vibration 12 0.679 1.713 1.542 Vibration 13 0.698 1.658 1.371 Vibration 14 0.777 1.442 0.917 Vibration 15 0.782 1.428 0.893 Vibration 16 0.819 1.337 0.763 Vibration 17 0.927 1.094 0.502 Vibration 18 0.940 1.068 0.480 Q Log10(Q) Ln(Q) Total Bot 0.497982D+16 15.697213 36.144169 Total V=0 0.202588D+21 20.306614 46.757706 Vib (Bot) 0.360245D+01 0.556598 1.281614 Vib (Bot) 1 0.118453D+02 1.073546 2.471932 Vib (Bot) 2 0.404130D+01 0.606522 1.396568 Vib (Bot) 3 0.262346D+01 0.418875 0.964496 Vib (Bot) 4 0.207833D+01 0.317714 0.731563 Vib (Bot) 5 0.198983D+01 0.298816 0.688049 Vib (Bot) 6 0.169471D+01 0.229095 0.527510 Vib (Bot) 7 0.166392D+01 0.221132 0.509176 Vib (Bot) 8 0.129144D+01 0.111075 0.255760 Vib (Bot) 9 0.127804D+01 0.106546 0.245331 Vib (Bot) 10 0.103064D+01 0.013107 0.030179 Vib (Bot) 11 0.736389D+00 -0.132892 -0.305996 Vib (Bot) 12 0.690684D+00 -0.160721 -0.370073 Vib (Bot) 13 0.613799D+00 -0.211974 -0.488087 Vib (Bot) 14 0.427610D+00 -0.368952 -0.849544 Vib (Bot) 15 0.418509D+00 -0.378295 -0.871056 Vib (Bot) 16 0.368719D+00 -0.433305 -0.997721 Vib (Bot) 17 0.269334D+00 -0.569709 -1.311804 Vib (Bot) 18 0.260626D+00 -0.583982 -1.344669 Vib (V=0) 0.146554D+06 5.165998 11.895150 Vib (V=0) 1 0.123559D+02 1.091873 2.514130 Vib (V=0) 2 0.457212D+01 0.660117 1.519977 Vib (V=0) 3 0.317069D+01 0.501153 1.153948 Vib (V=0) 4 0.263763D+01 0.421213 0.969879 Vib (V=0) 5 0.255169D+01 0.406827 0.936755 Vib (V=0) 6 0.226693D+01 0.355438 0.818425 Vib (V=0) 7 0.223742D+01 0.349748 0.805324 Vib (V=0) 8 0.188486D+01 0.275278 0.633851 Vib (V=0) 9 0.187237D+01 0.272392 0.627205 Vib (V=0) 10 0.164552D+01 0.216303 0.498057 Vib (V=0) 11 0.139010D+01 0.143045 0.329372 Vib (V=0) 12 0.135267D+01 0.131192 0.302080 Vib (V=0) 13 0.129168D+01 0.111153 0.255940 Vib (V=0) 14 0.115791D+01 0.063676 0.146620 Vib (V=0) 15 0.115204D+01 0.061466 0.141530 Vib (V=0) 16 0.112125D+01 0.049703 0.114446 Vib (V=0) 17 0.106793D+01 0.028541 0.065719 Vib (V=0) 18 0.106385D+01 0.026880 0.061894 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.533271D+07 6.726948 15.489369 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000014494 -0.000004256 -0.000014341 2 13 0.000005077 -0.000010210 -0.000012379 3 35 0.000003174 0.000010611 0.000002753 4 17 0.000003591 -0.000001699 0.000029629 5 17 0.000008406 0.000011622 0.000001023 6 17 -0.000008295 0.000003523 0.000002344 7 17 -0.000003279 -0.000002654 -0.000010136 8 35 0.000005820 -0.000006935 0.000001107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029629 RMS 0.000009657 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 --- 0.00061 0.00476 0.01112 0.01628 0.01659 Eigenvalues --- 0.01973 0.02235 0.03006 0.03868 0.05400 Eigenvalues --- 0.08331 0.11762 0.13724 0.19229 0.23338 Eigenvalues --- 0.26902 0.37861 0.39171 Angle between quadratic step and forces= 60.84 degrees. Linear search not attempted -- first point. TrRot= -0.000003 -0.000013 -0.000004 0.000001 -0.000001 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 3.06667 -0.00001 0.00000 0.00012 0.00012 3.06679 Y1 0.87094 0.00000 0.00000 -0.00003 -0.00004 0.87090 Z1 0.00008 -0.00001 0.00000 -0.00009 -0.00009 -0.00002 X2 -3.06663 0.00001 0.00000 -0.00008 -0.00008 -3.06671 Y2 0.87105 -0.00001 0.00000 0.00006 0.00004 0.87110 Z2 0.00014 -0.00001 0.00000 -0.00010 -0.00011 0.00003 X3 -5.21548 0.00000 0.00000 -0.00027 -0.00027 -5.21575 Y3 -2.85191 0.00001 0.00000 0.00026 0.00023 -2.85168 Z3 -0.00001 0.00000 0.00000 0.00012 0.00011 0.00010 X4 -0.00006 0.00000 0.00000 0.00008 0.00008 0.00001 Y4 0.85740 0.00000 0.00000 -0.00006 -0.00007 0.85733 Z4 -3.07562 0.00003 0.00000 0.00023 0.00022 -3.07540 X5 4.95511 0.00001 0.00000 0.00023 0.00022 4.95533 Y5 4.34798 0.00001 0.00000 0.00000 0.00000 4.34798 Z5 -0.00012 0.00000 0.00000 0.00003 0.00003 -0.00009 X6 -4.95465 -0.00001 0.00000 -0.00038 -0.00039 -4.95504 Y6 4.34837 0.00000 0.00000 -0.00006 -0.00008 4.34829 Z6 -0.00003 0.00000 0.00000 0.00003 0.00002 -0.00001 X7 0.00009 0.00000 0.00000 -0.00002 -0.00003 0.00006 Y7 0.85755 0.00000 0.00000 -0.00011 -0.00012 0.85743 Z7 3.07562 -0.00001 0.00000 -0.00021 -0.00021 3.07541 X8 5.21523 0.00001 0.00000 0.00035 0.00036 5.21559 Y8 -2.85204 -0.00001 0.00000 0.00003 0.00003 -2.85201 Z8 0.00000 0.00000 0.00000 0.00002 0.00003 0.00003 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000393 0.001800 YES RMS Displacement 0.000164 0.001200 YES Predicted change in Energy=-9.259444D-09 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 Opt Cis Br||0,1|Al,1.62 281,0.460882,0.00004|Al,-1.62279,0.460941,0.000074|Br,-2.759914,-1.509 167,-0.000005|Cl,-0.000034,0.453717,-1.627548|Cl,2.62213,2.300853,-0.0 00062|Cl,-2.621886,2.30106,-0.000017|Cl,0.000047,0.453796,1.627549|Br, 2.759782,-1.509232,0.000001||Version=EM64W-G09RevD.01|State=1-A|HF=-23 52.4162785|RMSD=7.121e-009|RMSF=9.657e-006|ZeroPoint=0.0100212|Thermal =0.0225667|Dipole=0.0000109,0.0682046,0.0003268|DipoleDeriv=2.2741091, -0.0183175,-0.0000033,-0.0290955,1.8904141,-0.0000068,-0.0000205,-0.00 00148,1.3038349,2.2740736,0.018336,-0.0000042,0.0290974,1.8904378,0.00 00066,-0.0000069,-0.0000046,1.3038438,-0.5399401,-0.2131333,0.0000034, -0.305778,-0.7194628,0.0000015,-0.0000079,-0.0000213,-0.2896039,-1.151 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||0.00001449,0.00000426,0.00001434,-0.00000508,0.00001021,0.00001238,- 0.00000317,-0.00001061,-0.00000275,-0.00000359,0.00000170,-0.00002963, -0.00000841,-0.00001162,-0.00000102,0.00000830,-0.00000352,-0.00000234 ,0.00000328,0.00000265,0.00001014,-0.00000582,0.00000694,-0.00000111|| |@ HE THAT WALD REACHE THE SWEITE ROSE SULD NOW AND THEN BE SCRATCHED WT THE SCHARPE BREERES. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 0 hours 1 minutes 43.0 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri May 24 11:10:45 2019.