Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6708. 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 03-May-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\vn616\Desktop\3rdyearlab\vn_al2cl4br2trans_opt_freqinp ut.chk Default route: MaxDisk=10GB -------------------------------------------------------------- # freq b3lyp/gen pop=nbo geom=connectivity gfinput pseudo=read -------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; --------------- Al2Cl4Br2 trans --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -1.50391 0.60893 0.00012 Al 1.50415 -0.60928 0.00037 Cl 1.74896 -2.68869 0.00007 Cl -0.00022 -0.00106 1.62736 Cl -1.74737 2.6885 0.00047 Cl -0.00004 -0.00037 -1.62695 Br 3.29182 0.79725 -0.00027 Br -3.29256 -0.79633 -0.00037 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 -1.503906 0.608929 0.000121 2 13 0 1.504154 -0.609280 0.000367 3 17 0 1.748964 -2.688685 0.000073 4 17 0 -0.000221 -0.001060 1.627364 5 17 0 -1.747373 2.688501 0.000469 6 17 0 -0.000038 -0.000372 -1.626953 7 35 0 3.291819 0.797248 -0.000270 8 35 0 -3.292558 -0.796332 -0.000374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245375 0.000000 3 Cl 4.632000 2.093766 0.000000 4 Cl 2.298059 2.297867 3.595977 0.000000 5 Cl 2.093776 4.631176 6.413930 3.596257 0.000000 6 Cl 2.297877 2.298159 3.596283 3.254317 3.596070 7 Br 4.799421 2.274658 3.812103 3.758193 5.382406 8 Br 2.274650 4.800358 5.384974 3.757855 3.812041 6 7 8 6 Cl 0.000000 7 Br 3.757475 0.000000 8 Br 3.757659 6.774475 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 1.503906 -0.608929 0.000121 2 13 0 -1.504154 0.609280 0.000367 3 17 0 -1.748964 2.688685 0.000073 4 17 0 0.000221 0.001060 1.627364 5 17 0 1.747373 -2.688501 0.000469 6 17 0 0.000038 0.000372 -1.626953 7 35 0 -3.291819 -0.797248 -0.000270 8 35 0 3.292558 0.796332 -0.000374 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6238948 0.2263638 0.1891180 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 8 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 8 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.9734283162 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.62D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41629857 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 124 NBasis= 124 NAE= 54 NBE= 54 NFC= 0 NFV= 0 NROrb= 124 NOA= 54 NOB= 54 NVA= 70 NVB= 70 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 6 Len= 172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=31161987. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 1.40D-14 3.70D-09 XBig12= 9.62D+01 3.20D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.40D-14 3.70D-09 XBig12= 9.31D+00 8.52D-01. 24 vectors produced by pass 2 Test12= 1.40D-14 3.70D-09 XBig12= 1.78D-01 1.13D-01. 24 vectors produced by pass 3 Test12= 1.40D-14 3.70D-09 XBig12= 4.10D-03 1.18D-02. 24 vectors produced by pass 4 Test12= 1.40D-14 3.70D-09 XBig12= 6.29D-06 5.22D-04. 22 vectors produced by pass 5 Test12= 1.40D-14 3.70D-09 XBig12= 9.39D-09 2.31D-05. 7 vectors produced by pass 6 Test12= 1.40D-14 3.70D-09 XBig12= 1.03D-11 7.05D-07. 3 vectors produced by pass 7 Test12= 1.40D-14 3.70D-09 XBig12= 1.15D-14 2.11D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 152 with 27 vectors. Isotropic polarizability for W= 0.000000 104.83 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 -- -101.59187-101.59183-101.53721-101.53720 -56.16347 Alpha occ. eigenvalues -- -56.16345 -9.52759 -9.52753 -9.47098 -9.47095 Alpha occ. eigenvalues -- -7.28557 -7.28554 -7.28469 -7.28466 -7.28126 Alpha occ. eigenvalues -- -7.28121 -7.23060 -7.23059 -7.22593 -7.22593 Alpha occ. eigenvalues -- -7.22572 -7.22571 -4.25131 -4.25129 -2.80530 Alpha occ. eigenvalues -- -2.80529 -2.80451 -2.80448 -2.80280 -2.80279 Alpha occ. eigenvalues -- -0.91071 -0.88780 -0.83727 -0.83553 -0.78030 Alpha occ. eigenvalues -- -0.77930 -0.51126 -0.50849 -0.46397 -0.43354 Alpha occ. eigenvalues -- -0.42998 -0.41238 -0.40894 -0.40144 -0.38859 Alpha occ. eigenvalues -- -0.37179 -0.35663 -0.35271 -0.34931 -0.34824 Alpha occ. eigenvalues -- -0.32584 -0.32053 -0.32036 -0.31845 Alpha virt. eigenvalues -- -0.06385 -0.04767 -0.03207 0.01409 0.01974 Alpha virt. eigenvalues -- 0.02807 0.03034 0.05054 0.08427 0.11545 Alpha virt. eigenvalues -- 0.13242 0.14617 0.15181 0.16957 0.18324 Alpha virt. eigenvalues -- 0.19615 0.27901 0.32943 0.33017 0.33246 Alpha virt. eigenvalues -- 0.33673 0.35194 0.37260 0.37421 0.37830 Alpha virt. eigenvalues -- 0.41234 0.43372 0.44135 0.47425 0.47874 Alpha virt. eigenvalues -- 0.49367 0.52524 0.53269 0.53313 0.53586 Alpha virt. eigenvalues -- 0.54345 0.55196 0.55378 0.58854 0.61795 Alpha virt. eigenvalues -- 0.61940 0.63474 0.63954 0.64569 0.64679 Alpha virt. eigenvalues -- 0.67045 0.68882 0.74314 0.79834 0.80540 Alpha virt. eigenvalues -- 0.81852 0.84457 0.84684 0.84805 0.85501 Alpha virt. eigenvalues -- 0.85655 0.86736 0.89815 0.95097 0.95469 Alpha virt. eigenvalues -- 0.96896 0.97995 1.05164 1.06566 1.09203 Alpha virt. eigenvalues -- 1.14471 1.25526 1.25848 19.29761 19.40987 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.291045 -0.044009 -0.004647 0.199145 0.419850 0.199240 2 Al -0.044009 11.291036 0.419861 0.199237 -0.004647 0.199139 3 Cl -0.004647 0.419861 16.823138 -0.018519 -0.000003 -0.018505 4 Cl 0.199145 0.199237 -0.018519 16.883599 -0.018506 -0.050071 5 Cl 0.419850 -0.004647 -0.000003 -0.018506 16.823161 -0.018516 6 Cl 0.199240 0.199139 -0.018505 -0.050071 -0.018516 16.883681 7 Br -0.001671 0.448366 -0.017340 -0.017981 0.000001 -0.018013 8 Br 0.448388 -0.001678 0.000001 -0.017996 -0.017342 -0.018005 7 8 1 Al -0.001671 0.448388 2 Al 0.448366 -0.001678 3 Cl -0.017340 0.000001 4 Cl -0.017981 -0.017996 5 Cl 0.000001 -0.017342 6 Cl -0.018013 -0.018005 7 Br 6.756392 -0.000003 8 Br -0.000003 6.756392 Mulliken charges: 1 1 Al 0.492658 2 Al 0.492696 3 Cl -0.183986 4 Cl -0.158909 5 Cl -0.183999 6 Cl -0.158951 7 Br -0.149751 8 Br -0.149758 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.492658 2 Al 0.492696 3 Cl -0.183986 4 Cl -0.158909 5 Cl -0.183999 6 Cl -0.158951 7 Br -0.149751 8 Br -0.149758 APT charges: 1 1 Al 1.822569 2 Al 1.822590 3 Cl -0.580761 4 Cl -0.722299 5 Cl -0.580745 6 Cl -0.722306 7 Br -0.519510 8 Br -0.519538 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.822569 2 Al 1.822590 3 Cl -0.580761 4 Cl -0.722299 5 Cl -0.580745 6 Cl -0.722306 7 Br -0.519510 8 Br -0.519538 Electronic spatial extent (au): = 2636.9303 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= 0.0011 Z= 0.0018 Tot= 0.0021 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.9692 YY= -114.5752 ZZ= -102.9033 XY= 0.3477 XZ= -0.0013 YZ= 0.0015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4866 YY= -3.0926 ZZ= 8.5793 XY= 0.3477 XZ= -0.0013 YZ= 0.0015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0170 YYY= -0.0337 ZZZ= -0.0191 XYY= 0.0134 XXY= -0.0141 XXZ= -0.0032 XZZ= 0.0081 YZZ= -0.0086 YYZ= -0.0115 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3052.4077 YYYY= -1433.9009 ZZZZ= -521.3069 XXXY= 194.1964 XXXZ= -0.0072 YYYX= 216.2127 YYYZ= -0.0026 ZZZX= -0.0089 ZZZY= 0.0028 XXYY= -743.6066 XXZZ= -569.0407 YYZZ= -325.7163 XXYZ= 0.0075 YYXZ= -0.0058 ZZXY= 54.2184 N-N= 8.239734283162D+02 E-N=-7.231374572545D+03 KE= 2.329924853060D+03 Exact polarizability: 124.313 7.239 112.020 0.003 0.000 78.164 Approx polarizability: 156.630 19.611 158.268 0.006 0.002 111.052 ******************************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 trans 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 -55.60924 2 Al 1 S Cor( 2S) 1.99944 -4.77034 3 Al 1 S Val( 3S) 0.63383 -0.22832 4 Al 1 S Ryd( 4S) 0.00112 0.18496 5 Al 1 px Cor( 2p) 1.99993 -2.80153 6 Al 1 px Val( 3p) 0.33539 -0.02353 7 Al 1 px Ryd( 4p) 0.00697 0.20409 8 Al 1 py Cor( 2p) 1.99995 -2.79919 9 Al 1 py Val( 3p) 0.34201 -0.02041 10 Al 1 py Ryd( 4p) 0.00827 0.20702 11 Al 1 pz Cor( 2p) 1.99992 -2.80334 12 Al 1 pz Val( 3p) 0.29872 -0.06805 13 Al 1 pz Ryd( 4p) 0.00416 0.14223 14 Al 1 dxy Ryd( 3d) 0.01550 0.48052 15 Al 1 dxz Ryd( 3d) 0.01047 0.48621 16 Al 1 dyz Ryd( 3d) 0.00894 0.42108 17 Al 1 dx2y2 Ryd( 3d) 0.01400 0.49911 18 Al 1 dz2 Ryd( 3d) 0.00509 0.46663 19 Al 2 S Cor( 1S) 2.00000 -55.60925 20 Al 2 S Cor( 2S) 1.99944 -4.77035 21 Al 2 S Val( 3S) 0.63383 -0.22834 22 Al 2 S Ryd( 4S) 0.00112 0.18502 23 Al 2 px Cor( 2p) 1.99993 -2.80153 24 Al 2 px Val( 3p) 0.33536 -0.02357 25 Al 2 px Ryd( 4p) 0.00697 0.20400 26 Al 2 py Cor( 2p) 1.99995 -2.79920 27 Al 2 py Val( 3p) 0.34203 -0.02037 28 Al 2 py Ryd( 4p) 0.00827 0.20708 29 Al 2 pz Cor( 2p) 1.99992 -2.80335 30 Al 2 pz Val( 3p) 0.29872 -0.06806 31 Al 2 pz Ryd( 4p) 0.00415 0.14223 32 Al 2 dxy Ryd( 3d) 0.01550 0.48057 33 Al 2 dxz Ryd( 3d) 0.01047 0.48625 34 Al 2 dyz Ryd( 3d) 0.00894 0.42102 35 Al 2 dx2y2 Ryd( 3d) 0.01400 0.49904 36 Al 2 dz2 Ryd( 3d) 0.00509 0.46662 37 Cl 3 S Cor( 1S) 2.00000 -100.87471 38 Cl 3 S Cor( 2S) 1.99977 -9.78037 39 Cl 3 S Val( 3S) 1.88587 -1.09761 40 Cl 3 S Ryd( 4S) 0.00018 0.68558 41 Cl 3 px Cor( 2p) 1.99998 -7.22189 42 Cl 3 px Val( 3p) 1.92717 -0.34162 43 Cl 3 px Ryd( 4p) 0.00030 0.56033 44 Cl 3 py Cor( 2p) 1.99994 -7.22621 45 Cl 3 py Val( 3p) 1.74404 -0.37617 46 Cl 3 py Ryd( 4p) 0.00127 0.48545 47 Cl 3 pz Cor( 2p) 1.99999 -7.22206 48 Cl 3 pz Val( 3p) 1.92294 -0.34330 49 Cl 3 pz Ryd( 4p) 0.00035 0.50878 50 Cl 3 dxy Ryd( 3d) 0.00141 0.89589 51 Cl 3 dxz Ryd( 3d) 0.00003 0.85193 52 Cl 3 dyz Ryd( 3d) 0.00127 0.88600 53 Cl 3 dx2y2 Ryd( 3d) 0.00248 1.00801 54 Cl 3 dz2 Ryd( 3d) 0.00084 0.90601 55 Cl 4 S Cor( 1S) 2.00000 -100.72243 56 Cl 4 S Cor( 2S) 1.99979 -10.05681 57 Cl 4 S Val( 3S) 1.86627 -1.13335 58 Cl 4 S Ryd( 4S) 0.00065 0.70254 59 Cl 4 px Cor( 2p) 1.99994 -7.28009 60 Cl 4 px Val( 3p) 1.78944 -0.41282 61 Cl 4 px Ryd( 4p) 0.00015 0.62428 62 Cl 4 py Cor( 2p) 1.99998 -7.27722 63 Cl 4 py Val( 3p) 1.92633 -0.39965 64 Cl 4 py Ryd( 4p) 0.00013 0.52807 65 Cl 4 pz Cor( 2p) 1.99997 -7.27994 66 Cl 4 pz Val( 3p) 1.84082 -0.42398 67 Cl 4 pz Ryd( 4p) 0.00024 0.52237 68 Cl 4 dxy Ryd( 3d) 0.00036 0.83423 69 Cl 4 dxz Ryd( 3d) 0.00316 0.93982 70 Cl 4 dyz Ryd( 3d) 0.00151 0.83021 71 Cl 4 dx2y2 Ryd( 3d) 0.00040 0.83588 72 Cl 4 dz2 Ryd( 3d) 0.00193 0.83362 73 Cl 5 S Cor( 1S) 2.00000 -100.87471 74 Cl 5 S Cor( 2S) 1.99977 -9.78036 75 Cl 5 S Val( 3S) 1.88587 -1.09760 76 Cl 5 S Ryd( 4S) 0.00018 0.68559 77 Cl 5 px Cor( 2p) 1.99998 -7.22188 78 Cl 5 px Val( 3p) 1.92720 -0.34161 79 Cl 5 px Ryd( 4p) 0.00030 0.56030 80 Cl 5 py Cor( 2p) 1.99994 -7.22620 81 Cl 5 py Val( 3p) 1.74401 -0.37617 82 Cl 5 py Ryd( 4p) 0.00127 0.48547 83 Cl 5 pz Cor( 2p) 1.99999 -7.22205 84 Cl 5 pz Val( 3p) 1.92295 -0.34329 85 Cl 5 pz Ryd( 4p) 0.00035 0.50879 86 Cl 5 dxy Ryd( 3d) 0.00141 0.89583 87 Cl 5 dxz Ryd( 3d) 0.00003 0.85193 88 Cl 5 dyz Ryd( 3d) 0.00127 0.88601 89 Cl 5 dx2y2 Ryd( 3d) 0.00248 1.00809 90 Cl 5 dz2 Ryd( 3d) 0.00084 0.90602 91 Cl 6 S Cor( 1S) 2.00000 -100.72242 92 Cl 6 S Cor( 2S) 1.99979 -10.05675 93 Cl 6 S Val( 3S) 1.86628 -1.13332 94 Cl 6 S Ryd( 4S) 0.00066 0.70253 95 Cl 6 px Cor( 2p) 1.99994 -7.28005 96 Cl 6 px Val( 3p) 1.78946 -0.41279 97 Cl 6 px Ryd( 4p) 0.00015 0.62427 98 Cl 6 py Cor( 2p) 1.99998 -7.27719 99 Cl 6 py Val( 3p) 1.92633 -0.39962 100 Cl 6 py Ryd( 4p) 0.00013 0.52810 101 Cl 6 pz Cor( 2p) 1.99997 -7.27990 102 Cl 6 pz Val( 3p) 1.84080 -0.42394 103 Cl 6 pz Ryd( 4p) 0.00024 0.52239 104 Cl 6 dxy Ryd( 3d) 0.00036 0.83425 105 Cl 6 dxz Ryd( 3d) 0.00316 0.93983 106 Cl 6 dyz Ryd( 3d) 0.00151 0.83024 107 Cl 6 dx2y2 Ryd( 3d) 0.00040 0.83590 108 Cl 6 dz2 Ryd( 3d) 0.00193 0.83365 109 Br 7 S Val( 4S) 1.89091 -0.71012 110 Br 7 S Ryd( 5S) 0.00002 19.04880 111 Br 7 px Val( 4p) 1.75794 -0.32305 112 Br 7 px Ryd( 5p) 0.00065 0.60300 113 Br 7 py Val( 4p) 1.82763 -0.31836 114 Br 7 py Ryd( 5p) 0.00057 0.57335 115 Br 7 pz Val( 4p) 1.91942 -0.31195 116 Br 7 pz Ryd( 5p) 0.00023 0.55460 117 Br 8 S Val( 4S) 1.89090 -0.71012 118 Br 8 S Ryd( 5S) 0.00002 19.04875 119 Br 8 px Val( 4p) 1.75776 -0.32306 120 Br 8 px Ryd( 5p) 0.00066 0.60299 121 Br 8 py Val( 4p) 1.82782 -0.31834 122 Br 8 py Ryd( 5p) 0.00057 0.57338 123 Br 8 pz Val( 4p) 1.91942 -0.31195 124 Br 8 pz Ryd( 5p) 0.00023 0.55460 [ 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 1.31630 9.99924 1.60995 0.07452 11.68370 Al 2 1.31631 9.99924 1.60994 0.07451 11.68369 Cl 3 -0.48785 9.99968 7.48002 0.00814 17.48785 Cl 4 -0.43108 9.99969 7.42285 0.00854 17.43108 Cl 5 -0.48785 9.99968 7.48002 0.00814 17.48785 Cl 6 -0.43110 9.99969 7.42288 0.00854 17.43110 Br 7 -0.39737 28.00000 7.39589 0.00147 35.39737 Br 8 -0.39738 28.00000 7.39591 0.00147 35.39738 ======================================================================= * Total * 0.00000 115.99721 47.81746 0.18533 164.00000 Natural Population -------------------------------------------------------- Effective Core 56.00000 Core 59.99721 ( 99.9953% of 60) Valence 47.81746 ( 99.6197% of 48) Natural Minimal Basis 163.81467 ( 99.8870% of 164) Natural Rydberg Basis 0.18533 ( 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) Cl 3 [core]3S( 1.89)3p( 5.59)3d( 0.01) 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( 1.87)3p( 5.56)3d( 0.01) Br 7 [core]4S( 1.89)4p( 5.50) Br 8 [core]4S( 1.89)4p( 5.51) 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) 1.90 162.96699 1.03301 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 46.96980 ( 97.854% of 48) ================== ============================ Total Lewis 162.96699 ( 99.370% of 164) ----------------------------------------------------- Valence non-Lewis 0.84697 ( 0.516% of 164) Rydberg non-Lewis 0.18604 ( 0.113% of 164) ================== ============================ Total non-Lewis 1.03301 ( 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 -0.0002 0.4959 0.0153 0.0001 -0.2069 -0.0046 -0.0002 -0.6894 -0.0461 0.0620 0.1381 -0.0591 -0.0617 -0.0447 ( 87.94%) 0.9378*Cl 4 s( 22.77%)p 3.39( 77.09%)d 0.01( 0.14%) 0.0000 0.0002 -0.4771 -0.0078 0.0000 -0.6567 -0.0005 0.0000 0.2602 0.0002 0.0000 0.5214 -0.0048 0.0070 0.0288 -0.0115 -0.0075 -0.0175 2. (1.97671) BD ( 1)Al 1 -Cl 5 ( 17.32%) 0.4162*Al 1 s( 29.95%)p 2.25( 67.41%)d 0.09( 2.63%) 0.0000 -0.0001 0.5471 -0.0127 0.0000 0.1356 0.0057 0.0000 -0.8082 -0.0506 0.0000 0.0002 0.0000 -0.0234 0.0000 -0.0001 -0.1444 -0.0702 ( 82.68%) 0.9093*Cl 5 s( 28.99%)p 2.44( 70.82%)d 0.01( 0.19%) 0.0000 0.0000 0.5384 -0.0003 0.0000 -0.1027 0.0000 0.0000 0.8349 -0.0254 0.0000 -0.0001 0.0000 -0.0095 0.0000 0.0000 -0.0363 -0.0212 3. (1.96824) BD ( 1)Al 1 -Cl 6 ( 12.06%) 0.3473*Al 1 s( 20.14%)p 3.80( 76.64%)d 0.16( 3.22%) 0.0000 -0.0010 0.4486 0.0128 0.0002 -0.4960 -0.0153 -0.0001 0.2066 0.0046 -0.0002 -0.6894 -0.0461 -0.0619 0.1381 -0.0590 0.0618 0.0447 ( 87.94%) 0.9378*Cl 6 s( 22.77%)p 3.39( 77.09%)d 0.01( 0.14%) 0.0000 -0.0002 0.4771 0.0078 0.0000 0.6568 0.0005 0.0000 -0.2600 -0.0002 0.0000 0.5214 -0.0048 -0.0070 0.0288 -0.0115 0.0075 0.0175 4. (1.96928) BD ( 1)Al 1 -Br 8 ( 21.10%) 0.4594*Al 1 s( 29.64%)p 2.29( 67.81%)d 0.09( 2.55%) 0.0000 0.0001 -0.5444 0.0001 -0.0001 -0.6690 -0.0475 0.0000 -0.4764 -0.0365 0.0000 0.0001 0.0000 -0.1428 0.0000 0.0000 -0.0235 0.0674 ( 78.90%) 0.8882*Br 8 s( 21.65%)p 3.62( 78.35%) -0.4653 -0.0010 0.7008 0.0182 0.5401 0.0170 -0.0002 0.0000 5. (1.97671) BD ( 1)Al 2 -Cl 3 ( 17.32%) 0.4162*Al 2 s( 29.95%)p 2.25( 67.41%)d 0.09( 2.63%) 0.0000 0.0001 -0.5472 0.0127 0.0000 0.1362 0.0057 0.0000 -0.8081 -0.0506 0.0000 0.0001 0.0000 0.0236 0.0000 0.0000 0.1444 0.0702 ( 82.68%) 0.9093*Cl 3 s( 28.99%)p 2.44( 70.82%)d 0.01( 0.19%) 0.0000 0.0000 -0.5384 0.0003 0.0000 -0.1032 0.0000 0.0000 0.8348 -0.0254 0.0000 -0.0001 0.0000 0.0096 0.0000 0.0000 0.0363 0.0212 6. (1.96824) BD ( 1)Al 2 -Cl 4 ( 12.06%) 0.3473*Al 2 s( 20.14%)p 3.80( 76.63%)d 0.16( 3.22%) 0.0000 0.0010 -0.4486 -0.0128 0.0002 -0.4961 -0.0153 -0.0001 0.2064 0.0046 -0.0002 -0.6894 -0.0461 0.0618 -0.1382 0.0590 -0.0618 -0.0447 ( 87.94%) 0.9378*Cl 4 s( 22.77%)p 3.39( 77.09%)d 0.01( 0.14%) 0.0000 0.0002 -0.4771 -0.0078 0.0000 0.6570 0.0005 0.0000 -0.2595 -0.0002 0.0000 0.5214 -0.0048 0.0070 -0.0288 0.0114 -0.0075 -0.0175 7. (1.96823) BD ( 1)Al 2 -Cl 6 ( 12.06%) 0.3472*Al 2 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 -0.0010 0.4485 0.0129 -0.0002 0.4961 0.0153 0.0001 -0.2065 -0.0046 -0.0002 -0.6894 -0.0461 -0.0619 -0.1382 0.0590 0.0618 0.0447 ( 87.94%) 0.9378*Cl 6 s( 22.76%)p 3.39( 77.10%)d 0.01( 0.14%) 0.0000 -0.0002 0.4771 0.0078 0.0000 -0.6569 -0.0005 0.0000 0.2599 0.0002 0.0000 0.5214 -0.0048 -0.0070 -0.0288 0.0115 0.0075 0.0175 8. (1.96928) BD ( 1)Al 2 -Br 7 ( 21.10%) 0.4594*Al 2 s( 29.64%)p 2.29( 67.81%)d 0.09( 2.55%) 0.0000 -0.0001 0.5444 -0.0001 -0.0001 -0.6687 -0.0474 0.0000 -0.4769 -0.0365 0.0000 0.0000 0.0000 0.1428 0.0000 0.0000 0.0233 -0.0674 ( 78.90%) 0.8882*Br 7 s( 21.65%)p 3.62( 78.35%) 0.4653 0.0010 0.7004 0.0182 0.5406 0.0170 0.0004 0.0000 9. (2.00000) CR ( 1)Al 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99943) CR ( 2)Al 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0010 0.0000 0.0000 -0.0009 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0001 0.0001 11. (1.99993) CR ( 3)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 -1.0000 -0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99995) CR ( 4)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99991) CR ( 5)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 14. (2.00000) CR ( 1)Al 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99943) CR ( 2)Al 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0010 0.0000 0.0000 0.0009 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0001 0.0001 16. (1.99993) CR ( 3)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 1.0000 0.0002 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99995) CR ( 4)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99991) CR ( 5)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 19. (2.00000) CR ( 1)Cl 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99977) CR ( 2)Cl 3 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99998) CR ( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99994) CR ( 4)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99999) CR ( 5)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (2.00000) CR ( 1)Cl 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 25. (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 26. (1.99994) CR ( 3)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.99998) CR ( 4)Cl 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 28. (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 29. (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 30. (1.99977) CR ( 2)Cl 5 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. (1.99998) CR ( 3)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. (1.99994) CR ( 4)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33. (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 34. (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 35. (1.99979) CR ( 2)Cl 6 s(100.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. (1.99994) CR ( 3)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. (1.99998) CR ( 4)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. (1.99997) CR ( 5)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. (1.98350) LP ( 1)Cl 3 s( 70.98%)p 0.41( 29.00%)d 0.00( 0.02%) 0.0000 -0.0004 0.8425 0.0004 0.0000 -0.0558 0.0003 0.0002 0.5356 -0.0083 0.0000 -0.0001 0.0000 0.0027 0.0000 0.0000 0.0109 0.0066 40. (1.93152) LP ( 2)Cl 3 s( 0.01%)p 1.00( 99.93%)d 0.00( 0.06%) 0.0000 0.0000 0.0087 -0.0007 0.0000 -0.9927 -0.0109 0.0000 -0.1171 -0.0012 0.0000 -0.0016 0.0000 0.0239 0.0000 0.0000 -0.0067 0.0004 41. (1.92441) LP ( 3)Cl 3 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0117 0.0000 0.0031 -0.0248 0.0000 0.0000 42. (1.98242) LP ( 1)Cl 4 s( 54.47%)p 0.84( 45.50%)d 0.00( 0.03%) 0.0000 -0.0002 0.7380 -0.0089 0.0000 0.0001 0.0000 0.0000 0.0002 0.0000 0.0001 0.6746 -0.0037 -0.0003 0.0000 0.0000 0.0003 -0.0171 43. (1.95285) LP ( 2)Cl 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.3678 0.0020 -0.0001 0.9296 0.0054 0.0000 -0.0006 0.0000 0.0000 -0.0084 -0.0215 0.0000 0.0000 44. (1.98351) LP ( 1)Cl 5 s( 70.98%)p 0.41( 29.00%)d 0.00( 0.02%) 0.0000 -0.0004 0.8425 0.0004 0.0000 0.0554 -0.0003 -0.0002 -0.5356 0.0083 0.0000 0.0002 0.0000 0.0027 0.0000 0.0000 0.0109 0.0066 45. (1.93152) LP ( 2)Cl 5 s( 0.01%)p 1.00( 99.93%)d 0.00( 0.06%) 0.0000 0.0000 0.0088 -0.0007 0.0000 0.9928 0.0109 0.0000 0.1165 0.0012 0.0000 0.0003 0.0000 0.0240 0.0000 0.0000 -0.0067 0.0004 46. (1.92441) LP ( 3)Cl 5 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0001 0.0000 0.0000 0.9996 0.0117 0.0000 -0.0031 0.0248 0.0000 0.0000 47. (1.98242) LP ( 1)Cl 6 s( 54.47%)p 0.84( 45.50%)d 0.00( 0.03%) 0.0000 -0.0002 0.7380 -0.0089 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.6745 0.0037 -0.0003 0.0000 0.0000 0.0003 -0.0171 48. (1.95286) LP ( 2)Cl 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.3679 0.0020 -0.0001 0.9296 0.0054 0.0000 0.0001 0.0000 0.0000 0.0084 0.0215 0.0000 0.0000 49. (1.97997) LP ( 1)Br 7 s( 78.30%)p 0.28( 21.70%) 0.8849 -0.0005 -0.3538 -0.0014 -0.3031 -0.0012 0.0000 0.0000 50. (1.92814) LP ( 2)Br 7 s( 0.04%)p99.99( 99.96%) 0.0210 0.0003 -0.6196 0.0055 0.7846 -0.0068 0.0007 0.0000 51. (1.91961) LP ( 3)Br 7 s( 0.00%)p 1.00(100.00%) 0.0002 0.0000 -0.0002 0.0000 0.0008 0.0000 -1.0000 0.0099 52. (1.97997) LP ( 1)Br 8 s( 78.30%)p 0.28( 21.70%) 0.8848 -0.0005 0.3540 0.0014 0.3028 0.0012 0.0000 0.0000 53. (1.92814) LP ( 2)Br 8 s( 0.04%)p99.99( 99.96%) 0.0210 0.0003 0.6190 -0.0055 -0.7851 0.0068 0.0006 0.0000 54. (1.91961) LP ( 3)Br 8 s( 0.00%)p 1.00(100.00%) -0.0001 0.0000 -0.0002 0.0000 0.0006 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 0.0298 0.0216 0.0000 0.1869 -0.3876 0.0000 -0.0680 0.1185 0.0000 0.0001 -0.0002 -0.6211 0.0005 0.0001 0.5701 0.2898 56. (0.02303) RY*( 2)Al 1 s( 0.00%)p 1.00( 19.86%)d 4.04( 80.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0001 0.0000 0.0001 -0.0001 0.0000 0.2209 -0.3870 0.0004 0.8176 -0.3646 -0.0002 -0.0002 57. (0.02014) RY*( 3)Al 1 s( 0.03%)p99.99( 36.65%)d99.99( 63.33%) 0.0000 0.0000 -0.0014 0.0163 0.0000 0.0591 -0.2094 0.0000 0.1649 -0.5403 0.0000 0.0000 0.0002 -0.5298 0.0001 -0.0001 -0.5932 -0.0281 58. (0.00828) RY*( 4)Al 1 s( 0.00%)p 1.00( 1.20%)d82.67( 98.80%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0003 -0.1093 0.0002 0.3611 0.9261 -0.0001 -0.0004 59. (0.00520) RY*( 5)Al 1 s( 1.92%)p33.78( 64.84%)d17.32( 33.24%) 0.0000 0.0000 0.0071 0.1384 0.0000 -0.0193 -0.5864 0.0000 -0.0347 -0.5504 0.0000 0.0000 0.0002 0.5198 -0.0003 -0.0002 0.2320 0.0916 60. (0.00311) RY*( 6)Al 1 s( 4.59%)p10.42( 47.87%)d10.35( 47.54%) 0.0000 0.0000 0.0173 0.2137 0.0000 0.0078 -0.4361 0.0000 0.0148 0.5369 0.0000 0.0000 -0.0005 0.1552 -0.0001 0.0001 -0.4850 0.4648 61. (0.00206) RY*( 7)Al 1 s( 0.00%)p 1.00( 83.46%)d 0.20( 16.54%) 0.0000 0.0000 0.0000 0.0010 0.0000 -0.0001 -0.0010 0.0000 0.0001 0.0010 0.0000 0.0240 0.9132 0.0000 0.4036 -0.0496 -0.0001 -0.0016 62. (0.00187) RY*( 8)Al 1 s( 8.18%)p 3.04( 24.90%)d 8.18( 66.92%) 0.0000 0.0000 -0.0222 0.2852 0.0000 -0.0506 -0.4031 0.0000 0.0240 0.2887 0.0000 -0.0001 -0.0021 -0.0818 -0.0011 -0.0001 0.0005 -0.8140 63. (0.00068) RY*( 9)Al 1 s( 85.27%)p 0.14( 12.35%)d 0.03( 2.38%) 0.0000 0.0000 -0.0038 0.9234 0.0000 0.0271 0.3265 0.0000 -0.0237 -0.1250 0.0000 0.0000 -0.0002 -0.0632 -0.0001 0.0001 0.0707 0.1216 64. (0.02589) RY*( 1)Al 2 s( 0.14%)p99.99( 20.38%)d99.99( 79.48%) 0.0000 0.0000 0.0298 0.0217 0.0000 -0.1870 0.3878 0.0000 0.0678 -0.1180 0.0000 -0.0002 0.0005 -0.6205 0.0008 -0.0003 0.5708 0.2898 65. (0.02303) RY*( 2)Al 2 s( 0.00%)p 1.00( 19.86%)d 4.04( 80.14%) 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0003 0.0007 0.0000 -0.0002 0.0005 0.0000 0.2209 -0.3870 -0.0015 -0.8179 0.3640 -0.0003 0.0001 66. (0.02014) RY*( 3)Al 2 s( 0.03%)p99.99( 36.65%)d99.99( 63.33%) 0.0000 0.0000 -0.0014 0.0162 0.0000 -0.0589 0.2089 0.0000 -0.1649 0.5405 0.0000 -0.0003 0.0006 -0.5303 0.0010 -0.0009 -0.5927 -0.0282 67. (0.00828) RY*( 4)Al 2 s( 0.00%)p 1.00( 1.20%)d82.63( 98.80%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 -0.1093 0.0002 -0.3605 -0.9263 0.0004 -0.0001 68. (0.00520) RY*( 5)Al 2 s( 1.92%)p33.79( 64.83%)d17.33( 33.25%) 0.0000 0.0000 0.0071 0.1383 0.0000 0.0193 0.5860 0.0000 0.0347 0.5507 0.0000 0.0000 0.0004 0.5202 -0.0002 0.0003 0.2312 0.0917 69. (0.00311) RY*( 6)Al 2 s( 4.60%)p10.42( 47.89%)d10.33( 47.52%) 0.0000 0.0000 0.0173 0.2137 0.0000 -0.0078 0.4365 0.0000 -0.0148 -0.5367 0.0000 0.0000 0.0006 0.1545 -0.0003 -0.0001 -0.4852 0.4646 70. (0.00206) RY*( 7)Al 2 s( 0.00%)p 1.00( 83.46%)d 0.20( 16.54%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0001 -0.0001 0.0000 0.0000 -0.0003 0.0000 0.0240 0.9133 -0.0003 -0.4037 0.0493 0.0003 -0.0015 71. (0.00187) RY*( 8)Al 2 s( 8.17%)p 3.04( 24.88%)d 8.19( 66.94%) 0.0000 0.0000 -0.0222 0.2851 0.0000 0.0507 0.4033 0.0000 -0.0240 -0.2882 0.0000 -0.0001 -0.0012 -0.0818 0.0007 0.0000 0.0007 -0.8141 72. (0.00068) RY*( 9)Al 2 s( 85.27%)p 0.14( 12.35%)d 0.03( 2.38%) 0.0000 0.0000 -0.0038 0.9234 0.0000 -0.0271 -0.3266 0.0000 0.0237 0.1248 0.0000 0.0000 0.0000 -0.0632 0.0002 0.0001 0.0707 0.1215 73. (0.00027) RY*( 1)Cl 3 s( 60.63%)p 0.15( 9.12%)d 0.50( 30.25%) 0.0000 0.0000 0.0013 0.7787 0.0000 -0.0149 0.2051 0.0000 -0.0079 -0.2209 0.0000 0.0000 -0.0003 -0.5340 0.0000 -0.0002 0.0736 0.1096 74. (0.00015) RY*( 2)Cl 3 s( 7.93%)p 2.81( 22.25%)d 8.81( 69.82%) 0.0000 0.0000 -0.0082 0.2815 0.0000 0.0049 0.4672 0.0000 0.0292 0.0582 0.0000 0.0000 -0.0009 0.4028 0.0000 -0.0004 -0.6349 -0.3644 75. (0.00011) RY*( 3)Cl 3 s( 0.00%)p 1.00( 46.06%)d 1.17( 53.94%) 0.0000 0.0000 0.0000 0.0005 0.0000 0.0000 0.0003 0.0000 0.0000 -0.0001 0.0000 0.0105 0.6786 0.0001 -0.0722 0.7309 -0.0006 -0.0003 76. (0.00012) RY*( 4)Cl 3 s( 1.16%)p50.90( 59.27%)d33.98( 39.57%) 0.0000 0.0000 0.0100 0.1074 0.0000 0.0171 0.0061 0.0000 -0.0356 -0.7688 0.0000 0.0000 -0.0001 0.5514 -0.0002 0.0001 0.1990 0.2281 77. (0.00007) RY*( 5)Cl 3 s( 0.00%)p 1.00( 50.13%)d 0.99( 49.87%) 78. (0.00004) RY*( 6)Cl 3 s( 7.18%)p10.00( 71.88%)d 2.91( 20.94%) 79. (0.00001) RY*( 7)Cl 3 s( 21.10%)p 1.33( 28.03%)d 2.41( 50.87%) 80. (0.00001) RY*( 8)Cl 3 s( 0.00%)p 1.00( 3.88%)d24.79( 96.12%) 81. (0.00000) RY*( 9)Cl 3 s( 2.02%)p 4.81( 9.70%)d43.78( 88.28%) 82. (0.00040) RY*( 1)Cl 4 s( 0.35%)p25.70( 9.03%)d99.99( 90.61%) 0.0000 0.0000 -0.0006 0.0593 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 -0.0216 -0.2998 -0.2242 -0.0004 -0.0004 0.4018 -0.8333 83. (0.00035) RY*( 2)Cl 4 s( 67.54%)p 0.22( 14.66%)d 0.26( 17.79%) 0.0000 0.0000 0.0005 0.8219 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0006 0.0000 0.0105 -0.3828 -0.2270 0.0000 -0.0001 -0.3436 0.0913 84. (0.00026) RY*( 3)Cl 4 s( 10.72%)p 0.32( 3.45%)d 8.01( 85.83%) 0.0000 0.0000 0.0003 0.3273 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0073 -0.1857 0.7220 0.0001 0.0002 0.5568 0.1641 85. (0.00026) RY*( 4)Cl 4 s( 0.00%)p 1.00( 9.54%)d 9.48( 90.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0393 -0.2784 0.0000 -0.0148 0.1270 0.0000 0.0000 -0.0002 0.0001 0.8991 -0.3102 -0.0001 -0.0003 86. (0.00018) RY*( 5)Cl 4 s( 0.00%)p 1.00( 47.42%)d 1.11( 52.58%) 0.0000 0.0000 0.0000 0.0006 0.0000 -0.0132 -0.6239 0.0000 -0.0124 0.2908 0.0000 0.0000 0.0008 -0.0008 -0.4343 -0.5807 0.0011 0.0009 87. (0.00014) RY*( 6)Cl 4 s( 0.00%)p 1.00( 43.62%)d 1.29( 56.38%) 0.0000 0.0000 0.0000 0.0003 0.0000 -0.0037 -0.5623 0.0000 0.0183 0.3460 0.0000 0.0000 0.0002 0.0001 0.0362 0.7500 -0.0002 -0.0006 88. (0.00014) RY*( 7)Cl 4 s( 12.78%)p 2.90( 37.06%)d 3.92( 50.16%) 0.0000 0.0000 -0.0091 0.3574 0.0000 0.0000 0.0011 0.0000 0.0000 -0.0003 0.0000 0.0220 0.6084 -0.4470 0.0010 0.0009 0.5200 0.1770 89. (0.00005) RY*( 8)Cl 4 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) 90. (0.00002) RY*( 9)Cl 4 s( 8.60%)p 4.18( 35.91%)d 6.45( 55.49%) 91. (0.00027) RY*( 1)Cl 5 s( 60.63%)p 0.15( 9.09%)d 0.50( 30.28%) 0.0000 0.0000 0.0013 0.7786 0.0000 0.0149 -0.2044 0.0000 0.0079 0.2210 0.0000 0.0000 0.0000 -0.5342 0.0001 0.0001 0.0731 0.1098 92. (0.00015) RY*( 2)Cl 5 s( 7.95%)p 2.80( 22.24%)d 8.78( 69.80%) 0.0000 0.0000 -0.0082 0.2819 0.0000 -0.0050 -0.4671 0.0000 -0.0292 -0.0580 0.0000 0.0000 -0.0001 0.4033 -0.0001 -0.0002 -0.6345 -0.3644 93. (0.00011) RY*( 3)Cl 5 s( 0.00%)p 1.00( 46.10%)d 1.17( 53.90%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0105 -0.6789 0.0001 -0.0716 0.7306 0.0000 -0.0001 94. (0.00012) RY*( 4)Cl 5 s( 1.17%)p50.82( 59.26%)d33.93( 39.57%) 0.0000 0.0000 0.0100 0.1075 0.0000 -0.0171 -0.0059 0.0000 0.0356 0.7688 0.0000 0.0000 0.0001 0.5513 -0.0002 0.0001 0.1996 0.2280 95. (0.00007) RY*( 5)Cl 5 s( 0.00%)p 1.00( 50.09%)d 1.00( 49.91%) 96. (0.00004) RY*( 6)Cl 5 s( 7.19%)p10.00( 71.92%)d 2.90( 20.89%) 97. (0.00001) RY*( 7)Cl 5 s( 21.07%)p 1.33( 28.03%)d 2.41( 50.89%) 98. (0.00001) RY*( 8)Cl 5 s( 0.00%)p 1.00( 3.87%)d24.83( 96.13%) 99. (0.00000) RY*( 9)Cl 5 s( 2.01%)p 4.83( 9.69%)d43.96( 88.30%) 100. (0.00040) RY*( 1)Cl 6 s( 0.34%)p26.41( 9.00%)d99.99( 90.66%) 0.0000 0.0000 -0.0006 0.0584 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0002 0.0000 0.0216 0.2991 -0.2236 0.0000 0.0001 0.4027 -0.8334 101. (0.00035) RY*( 2)Cl 6 s( 67.52%)p 0.22( 14.71%)d 0.26( 17.77%) 0.0000 0.0000 0.0005 0.8217 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0001 0.0000 -0.0104 0.3834 -0.2275 0.0001 0.0002 -0.3433 0.0901 102. (0.00026) RY*( 3)Cl 6 s( 10.75%)p 0.32( 3.44%)d 7.98( 85.81%) 0.0000 0.0000 0.0003 0.3279 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0004 0.0000 -0.0073 0.1852 0.7218 0.0000 0.0003 0.5568 0.1646 103. (0.00026) RY*( 4)Cl 6 s( 0.00%)p 1.00( 9.56%)d 9.46( 90.44%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0393 0.2784 0.0000 0.0148 -0.1277 0.0000 0.0000 0.0001 0.0000 0.8990 -0.3101 0.0000 -0.0001 104. (0.00018) RY*( 5)Cl 6 s( 0.00%)p 1.00( 47.43%)d 1.11( 52.57%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0132 0.6241 0.0000 0.0124 -0.2905 0.0000 0.0000 0.0002 0.0001 -0.4344 -0.5806 -0.0003 -0.0004 105. (0.00014) RY*( 6)Cl 6 s( 0.00%)p 1.00( 43.60%)d 1.29( 56.40%) 0.0000 0.0000 0.0000 0.0002 0.0000 -0.0037 -0.5620 0.0000 0.0183 0.3462 0.0000 0.0000 -0.0001 0.0005 -0.0360 -0.7501 0.0002 0.0001 106. (0.00015) RY*( 7)Cl 6 s( 12.79%)p 2.90( 37.09%)d 3.92( 50.12%) 0.0000 0.0000 -0.0091 0.3575 0.0000 0.0000 0.0003 0.0000 0.0000 0.0001 0.0000 -0.0220 -0.6087 -0.4473 -0.0001 -0.0002 0.5194 0.1770 107. (0.00005) RY*( 8)Cl 6 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) 108. (0.00002) RY*( 9)Cl 6 s( 8.60%)p 4.17( 35.88%)d 6.46( 55.52%) 109. (0.00007) RY*( 1)Br 7 s( 13.24%)p 6.55( 86.76%) 110. (0.00005) RY*( 2)Br 7 s( 2.69%)p36.14( 97.31%) 111. (0.00004) RY*( 3)Br 7 s( 0.00%)p 1.00(100.00%) 112. (0.00001) RY*( 4)Br 7 s( 84.07%)p 0.19( 15.93%) 113. (0.00007) RY*( 1)Br 8 s( 13.24%)p 6.55( 86.76%) 114. (0.00005) RY*( 2)Br 8 s( 2.67%)p36.41( 97.33%) 115. (0.00004) RY*( 3)Br 8 s( 0.00%)p 1.00(100.00%) 116. (0.00001) RY*( 4)Br 8 s( 84.10%)p 0.19( 15.90%) 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 -0.0002 0.4959 0.0153 0.0001 -0.2069 -0.0046 -0.0002 -0.6894 -0.0461 0.0620 0.1381 -0.0591 -0.0617 -0.0447 ( 12.06%) -0.3472*Cl 4 s( 22.77%)p 3.39( 77.09%)d 0.01( 0.14%) 0.0000 0.0002 -0.4771 -0.0078 0.0000 -0.6567 -0.0005 0.0000 0.2602 0.0002 0.0000 0.5214 -0.0048 0.0070 0.0288 -0.0115 -0.0075 -0.0175 118. (0.07897) BD*( 1)Al 1 -Cl 5 ( 82.68%) 0.9093*Al 1 s( 29.95%)p 2.25( 67.41%)d 0.09( 2.63%) 0.0000 -0.0001 0.5471 -0.0127 0.0000 0.1356 0.0057 0.0000 -0.8082 -0.0506 0.0000 0.0002 0.0000 -0.0234 0.0000 -0.0001 -0.1444 -0.0702 ( 17.32%) -0.4162*Cl 5 s( 28.99%)p 2.44( 70.82%)d 0.01( 0.19%) 0.0000 0.0000 0.5384 -0.0003 0.0000 -0.1027 0.0000 0.0000 0.8349 -0.0254 0.0000 -0.0001 0.0000 -0.0095 0.0000 0.0000 -0.0363 -0.0212 119. (0.13484) BD*( 1)Al 1 -Cl 6 ( 87.94%) 0.9378*Al 1 s( 20.14%)p 3.80( 76.64%)d 0.16( 3.22%) 0.0000 -0.0010 0.4486 0.0128 0.0002 -0.4960 -0.0153 -0.0001 0.2066 0.0046 -0.0002 -0.6894 -0.0461 -0.0619 0.1381 -0.0590 0.0618 0.0447 ( 12.06%) -0.3473*Cl 6 s( 22.77%)p 3.39( 77.09%)d 0.01( 0.14%) 0.0000 -0.0002 0.4771 0.0078 0.0000 0.6568 0.0005 0.0000 -0.2600 -0.0002 0.0000 0.5214 -0.0048 -0.0070 0.0288 -0.0115 0.0075 0.0175 120. (0.07480) BD*( 1)Al 1 -Br 8 ( 78.90%) 0.8882*Al 1 s( 29.64%)p 2.29( 67.81%)d 0.09( 2.55%) 0.0000 0.0001 -0.5444 0.0001 -0.0001 -0.6690 -0.0475 0.0000 -0.4764 -0.0365 0.0000 0.0001 0.0000 -0.1428 0.0000 0.0000 -0.0235 0.0674 ( 21.10%) -0.4594*Br 8 s( 21.65%)p 3.62( 78.35%) -0.4653 -0.0010 0.7008 0.0182 0.5401 0.0170 -0.0002 0.0000 121. (0.07896) BD*( 1)Al 2 -Cl 3 ( 82.68%) 0.9093*Al 2 s( 29.95%)p 2.25( 67.41%)d 0.09( 2.63%) 0.0000 0.0001 -0.5472 0.0127 0.0000 0.1362 0.0057 0.0000 -0.8081 -0.0506 0.0000 0.0001 0.0000 0.0236 0.0000 0.0000 0.1444 0.0702 ( 17.32%) -0.4162*Cl 3 s( 28.99%)p 2.44( 70.82%)d 0.01( 0.19%) 0.0000 0.0000 -0.5384 0.0003 0.0000 -0.1032 0.0000 0.0000 0.8348 -0.0254 0.0000 -0.0001 0.0000 0.0096 0.0000 0.0000 0.0363 0.0212 122. (0.13484) BD*( 1)Al 2 -Cl 4 ( 87.94%) 0.9378*Al 2 s( 20.14%)p 3.80( 76.63%)d 0.16( 3.22%) 0.0000 0.0010 -0.4486 -0.0128 0.0002 -0.4961 -0.0153 -0.0001 0.2064 0.0046 -0.0002 -0.6894 -0.0461 0.0618 -0.1382 0.0590 -0.0618 -0.0447 ( 12.06%) -0.3473*Cl 4 s( 22.77%)p 3.39( 77.09%)d 0.01( 0.14%) 0.0000 0.0002 -0.4771 -0.0078 0.0000 0.6570 0.0005 0.0000 -0.2595 -0.0002 0.0000 0.5214 -0.0048 0.0070 -0.0288 0.0114 -0.0075 -0.0175 123. (0.13488) BD*( 1)Al 2 -Cl 6 ( 87.94%) 0.9378*Al 2 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 -0.0010 0.4485 0.0129 -0.0002 0.4961 0.0153 0.0001 -0.2065 -0.0046 -0.0002 -0.6894 -0.0461 -0.0619 -0.1382 0.0590 0.0618 0.0447 ( 12.06%) -0.3472*Cl 6 s( 22.76%)p 3.39( 77.10%)d 0.01( 0.14%) 0.0000 -0.0002 0.4771 0.0078 0.0000 -0.6569 -0.0005 0.0000 0.2599 0.0002 0.0000 0.5214 -0.0048 -0.0070 -0.0288 0.0115 0.0075 0.0175 124. (0.07481) BD*( 1)Al 2 -Br 7 ( 78.90%) 0.8882*Al 2 s( 29.64%)p 2.29( 67.81%)d 0.09( 2.55%) 0.0000 -0.0001 0.5444 -0.0001 -0.0001 -0.6687 -0.0474 0.0000 -0.4769 -0.0365 0.0000 0.0000 0.0000 0.1428 0.0000 0.0000 0.0233 -0.0674 ( 21.10%) -0.4594*Br 7 s( 21.65%)p 3.62( 78.35%) 0.4653 0.0010 0.7004 0.0182 0.5406 0.0170 0.0004 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Al 1 -Cl 4 44.9 157.9 36.9 157.5 8.0 126.2 338.4 8.9 2. BD ( 1)Al 1 -Cl 5 90.0 276.7 90.0 279.3 2.7 -- -- -- 3. BD ( 1)Al 1 -Cl 6 135.1 157.9 143.1 157.6 8.0 53.8 338.4 8.9 4. BD ( 1)Al 1 -Br 8 90.0 38.2 90.0 35.6 2.6 -- -- -- 5. BD ( 1)Al 2 -Cl 3 90.0 96.7 90.0 99.4 2.7 -- -- -- 6. BD ( 1)Al 2 -Cl 4 44.9 338.0 36.9 337.6 8.0 126.2 158.4 8.9 7. BD ( 1)Al 2 -Cl 6 135.1 338.0 143.1 337.6 8.0 53.8 158.4 8.9 8. BD ( 1)Al 2 -Br 7 90.0 218.2 90.0 215.6 2.6 -- -- -- 39. LP ( 1)Cl 3 -- -- 90.0 96.0 -- -- -- -- 40. LP ( 2)Cl 3 -- -- 90.1 186.7 -- -- -- -- 41. LP ( 3)Cl 3 -- -- 0.1 181.4 -- -- -- -- 42. LP ( 1)Cl 4 -- -- 0.0 0.0 -- -- -- -- 43. LP ( 2)Cl 4 -- -- 90.0 68.4 -- -- -- -- 44. LP ( 1)Cl 5 -- -- 90.0 276.0 -- -- -- -- 45. LP ( 2)Cl 5 -- -- 90.0 6.7 -- -- -- -- 46. LP ( 3)Cl 5 -- -- 0.0 0.0 -- -- -- -- 47. LP ( 1)Cl 6 -- -- 180.0 0.0 -- -- -- -- 48. LP ( 2)Cl 6 -- -- 90.0 68.4 -- -- -- -- 50. LP ( 2)Br 7 -- -- 90.0 128.3 -- -- -- -- 51. LP ( 3)Br 7 -- -- 180.0 0.0 -- -- -- -- 53. LP ( 2)Br 8 -- -- 90.0 308.3 -- -- -- -- 54. LP ( 3)Br 8 -- -- 0.0 0.0 -- -- -- -- 117. BD*( 1)Al 1 -Cl 4 44.9 157.9 36.9 157.5 8.0 126.2 338.4 8.9 119. BD*( 1)Al 1 -Cl 6 135.1 157.9 143.1 157.6 8.0 53.8 338.4 8.9 122. BD*( 1)Al 2 -Cl 4 44.9 338.0 36.9 337.6 8.0 126.2 158.4 8.9 123. BD*( 1)Al 2 -Cl 6 135.1 338.0 143.1 337.6 8.0 53.8 158.4 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 6 2.86 0.70 0.041 1. BD ( 1)Al 1 -Cl 4 /120. BD*( 1)Al 1 -Br 8 1.23 0.79 0.028 1. BD ( 1)Al 1 -Cl 4 /121. BD*( 1)Al 2 -Cl 3 0.51 0.78 0.018 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 2.33 0.70 0.037 1. BD ( 1)Al 1 -Cl 4 /124. BD*( 1)Al 2 -Br 7 0.81 0.79 0.023 2. BD ( 1)Al 1 -Cl 5 / 57. RY*( 3)Al 1 0.90 1.10 0.028 2. BD ( 1)Al 1 -Cl 5 /117. BD*( 1)Al 1 -Cl 4 1.75 0.75 0.033 2. BD ( 1)Al 1 -Cl 5 /119. BD*( 1)Al 1 -Cl 6 1.75 0.75 0.033 2. BD ( 1)Al 1 -Cl 5 /120. BD*( 1)Al 1 -Br 8 0.92 0.84 0.025 3. BD ( 1)Al 1 -Cl 6 / 56. RY*( 2)Al 1 0.54 1.06 0.021 3. BD ( 1)Al 1 -Cl 6 / 70. RY*( 7)Al 2 0.53 0.88 0.019 3. BD ( 1)Al 1 -Cl 6 /117. BD*( 1)Al 1 -Cl 4 2.87 0.70 0.041 3. BD ( 1)Al 1 -Cl 6 /118. BD*( 1)Al 1 -Cl 5 1.13 0.78 0.027 3. BD ( 1)Al 1 -Cl 6 /120. BD*( 1)Al 1 -Br 8 1.23 0.79 0.028 3. BD ( 1)Al 1 -Cl 6 /121. BD*( 1)Al 2 -Cl 3 0.51 0.78 0.018 3. BD ( 1)Al 1 -Cl 6 /122. BD*( 1)Al 2 -Cl 4 2.32 0.70 0.037 3. BD ( 1)Al 1 -Cl 6 /123. BD*( 1)Al 2 -Cl 6 0.89 0.70 0.023 3. BD ( 1)Al 1 -Cl 6 /124. BD*( 1)Al 2 -Br 7 0.81 0.79 0.023 4. BD ( 1)Al 1 -Br 8 /117. BD*( 1)Al 1 -Cl 4 2.72 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 6 2.72 0.58 0.036 5. BD ( 1)Al 2 -Cl 3 / 66. RY*( 3)Al 2 0.90 1.10 0.028 5. BD ( 1)Al 2 -Cl 3 /122. BD*( 1)Al 2 -Cl 4 1.75 0.75 0.033 5. BD ( 1)Al 2 -Cl 3 /123. BD*( 1)Al 2 -Cl 6 1.75 0.75 0.033 5. BD ( 1)Al 2 -Cl 3 /124. BD*( 1)Al 2 -Br 7 0.92 0.84 0.025 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 0.51 0.78 0.018 6. BD ( 1)Al 2 -Cl 4 /119. BD*( 1)Al 1 -Cl 6 2.33 0.70 0.037 6. BD ( 1)Al 2 -Cl 4 /120. BD*( 1)Al 1 -Br 8 0.81 0.79 0.023 6. BD ( 1)Al 2 -Cl 4 /121. BD*( 1)Al 2 -Cl 3 1.13 0.78 0.027 6. BD ( 1)Al 2 -Cl 4 /123. BD*( 1)Al 2 -Cl 6 2.87 0.70 0.041 6. BD ( 1)Al 2 -Cl 4 /124. BD*( 1)Al 2 -Br 7 1.23 0.79 0.028 7. BD ( 1)Al 2 -Cl 6 / 61. RY*( 7)Al 1 0.53 0.88 0.019 7. BD ( 1)Al 2 -Cl 6 / 65. RY*( 2)Al 2 0.54 1.06 0.021 7. BD ( 1)Al 2 -Cl 6 /117. BD*( 1)Al 1 -Cl 4 2.33 0.70 0.037 7. BD ( 1)Al 2 -Cl 6 /118. BD*( 1)Al 1 -Cl 5 0.51 0.78 0.018 7. BD ( 1)Al 2 -Cl 6 /119. BD*( 1)Al 1 -Cl 6 0.89 0.70 0.023 7. BD ( 1)Al 2 -Cl 6 /120. BD*( 1)Al 1 -Br 8 0.81 0.79 0.023 7. BD ( 1)Al 2 -Cl 6 /121. BD*( 1)Al 2 -Cl 3 1.13 0.78 0.027 7. BD ( 1)Al 2 -Cl 6 /122. BD*( 1)Al 2 -Cl 4 2.86 0.70 0.041 7. BD ( 1)Al 2 -Cl 6 /124. BD*( 1)Al 2 -Br 7 1.23 0.79 0.028 8. BD ( 1)Al 2 -Br 7 /121. BD*( 1)Al 2 -Cl 3 1.85 0.66 0.032 8. BD ( 1)Al 2 -Br 7 /122. BD*( 1)Al 2 -Cl 4 2.72 0.58 0.036 8. BD ( 1)Al 2 -Br 7 /123. BD*( 1)Al 2 -Cl 6 2.73 0.58 0.036 10. CR ( 2)Al 1 /122. BD*( 1)Al 2 -Cl 4 0.94 4.80 0.062 10. CR ( 2)Al 1 /123. BD*( 1)Al 2 -Cl 6 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 6 0.94 4.80 0.062 20. CR ( 2)Cl 3 / 64. RY*( 1)Al 2 0.54 10.17 0.066 20. CR ( 2)Cl 3 / 66. RY*( 3)Al 2 2.00 10.16 0.128 20. CR ( 2)Cl 3 / 69. RY*( 6)Al 2 0.66 10.07 0.073 25. CR ( 2)Cl 4 / 55. RY*( 1)Al 1 0.51 10.44 0.065 25. CR ( 2)Cl 4 / 56. RY*( 2)Al 1 0.73 10.45 0.079 25. CR ( 2)Cl 4 / 64. RY*( 1)Al 2 0.51 10.44 0.065 25. CR ( 2)Cl 4 / 65. RY*( 2)Al 2 0.73 10.45 0.079 30. CR ( 2)Cl 5 / 55. RY*( 1)Al 1 0.54 10.17 0.067 30. CR ( 2)Cl 5 / 57. RY*( 3)Al 1 2.00 10.16 0.128 30. CR ( 2)Cl 5 / 60. RY*( 6)Al 1 0.66 10.07 0.073 35. CR ( 2)Cl 6 / 55. RY*( 1)Al 1 0.51 10.44 0.065 35. CR ( 2)Cl 6 / 56. RY*( 2)Al 1 0.73 10.45 0.079 35. CR ( 2)Cl 6 / 64. RY*( 1)Al 2 0.50 10.44 0.065 35. CR ( 2)Cl 6 / 65. RY*( 2)Al 2 0.73 10.45 0.079 39. LP ( 1)Cl 3 / 64. RY*( 1)Al 2 0.60 1.28 0.025 39. LP ( 1)Cl 3 / 66. RY*( 3)Al 2 2.50 1.26 0.050 39. LP ( 1)Cl 3 / 69. RY*( 6)Al 2 0.92 1.17 0.029 39. LP ( 1)Cl 3 /124. BD*( 1)Al 2 -Br 7 1.23 1.00 0.032 40. LP ( 2)Cl 3 / 64. RY*( 1)Al 2 2.50 0.73 0.038 40. LP ( 2)Cl 3 / 66. RY*( 3)Al 2 0.72 0.72 0.020 40. LP ( 2)Cl 3 /109. RY*( 1)Br 7 0.65 4.03 0.047 40. LP ( 2)Cl 3 /112. RY*( 4)Br 7 0.82 16.07 0.104 40. LP ( 2)Cl 3 /122. BD*( 1)Al 2 -Cl 4 3.16 0.37 0.031 40. LP ( 2)Cl 3 /123. BD*( 1)Al 2 -Cl 6 3.13 0.37 0.031 40. LP ( 2)Cl 3 /124. BD*( 1)Al 2 -Br 7 7.37 0.45 0.052 41. LP ( 3)Cl 3 / 65. RY*( 2)Al 2 1.30 0.73 0.028 41. LP ( 3)Cl 3 / 67. RY*( 4)Al 2 1.92 0.75 0.034 41. LP ( 3)Cl 3 /122. BD*( 1)Al 2 -Cl 4 6.23 0.37 0.043 41. LP ( 3)Cl 3 /123. BD*( 1)Al 2 -Cl 6 6.26 0.37 0.044 42. LP ( 1)Cl 4 / 55. RY*( 1)Al 1 0.54 1.19 0.023 42. LP ( 1)Cl 4 / 56. RY*( 2)Al 1 1.01 1.20 0.031 42. LP ( 1)Cl 4 / 64. RY*( 1)Al 2 0.54 1.19 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 2.95 0.51 0.035 43. LP ( 2)Cl 4 /120. BD*( 1)Al 1 -Br 8 3.14 0.51 0.036 43. LP ( 2)Cl 4 /121. BD*( 1)Al 2 -Cl 3 2.94 0.51 0.035 43. LP ( 2)Cl 4 /124. BD*( 1)Al 2 -Br 7 3.15 0.51 0.036 44. LP ( 1)Cl 5 / 55. RY*( 1)Al 1 0.60 1.28 0.025 44. LP ( 1)Cl 5 / 57. RY*( 3)Al 1 2.50 1.26 0.050 44. LP ( 1)Cl 5 / 60. RY*( 6)Al 1 0.92 1.17 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 2.50 0.73 0.038 45. LP ( 2)Cl 5 / 57. RY*( 3)Al 1 0.72 0.72 0.020 45. LP ( 2)Cl 5 /113. RY*( 1)Br 8 0.65 4.03 0.047 45. LP ( 2)Cl 5 /116. RY*( 4)Br 8 0.82 16.08 0.104 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 6 3.14 0.37 0.031 45. LP ( 2)Cl 5 /120. BD*( 1)Al 1 -Br 8 7.37 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 1.92 0.75 0.034 46. LP ( 3)Cl 5 /117. BD*( 1)Al 1 -Cl 4 6.25 0.37 0.044 46. LP ( 3)Cl 5 /119. BD*( 1)Al 1 -Cl 6 6.24 0.37 0.043 47. LP ( 1)Cl 6 / 55. RY*( 1)Al 1 0.54 1.19 0.023 47. LP ( 1)Cl 6 / 56. RY*( 2)Al 1 1.00 1.20 0.031 47. LP ( 1)Cl 6 / 64. RY*( 1)Al 2 0.53 1.19 0.023 47. LP ( 1)Cl 6 / 65. RY*( 2)Al 2 1.01 1.20 0.031 48. LP ( 2)Cl 6 /118. BD*( 1)Al 1 -Cl 5 2.95 0.51 0.035 48. LP ( 2)Cl 6 /120. BD*( 1)Al 1 -Br 8 3.14 0.51 0.036 48. LP ( 2)Cl 6 /121. BD*( 1)Al 2 -Cl 3 2.94 0.51 0.035 48. LP ( 2)Cl 6 /124. BD*( 1)Al 2 -Br 7 3.14 0.51 0.036 49. LP ( 1)Br 7 / 64. RY*( 1)Al 2 0.59 1.01 0.022 49. LP ( 1)Br 7 / 66. RY*( 3)Al 2 1.42 1.00 0.034 49. LP ( 1)Br 7 / 68. RY*( 5)Al 2 1.51 0.97 0.034 49. LP ( 1)Br 7 /109. RY*( 1)Br 7 0.66 4.31 0.048 49. LP ( 1)Br 7 /112. RY*( 4)Br 7 0.86 16.36 0.106 49. LP ( 1)Br 7 /121. BD*( 1)Al 2 -Cl 3 0.90 0.73 0.023 50. LP ( 2)Br 7 / 64. RY*( 1)Al 2 1.57 0.70 0.030 50. LP ( 2)Br 7 / 69. RY*( 6)Al 2 0.57 0.59 0.017 50. LP ( 2)Br 7 /121. BD*( 1)Al 2 -Cl 3 6.03 0.42 0.045 50. LP ( 2)Br 7 /122. BD*( 1)Al 2 -Cl 4 2.80 0.34 0.028 50. LP ( 2)Br 7 /123. BD*( 1)Al 2 -Cl 6 2.82 0.34 0.028 51. LP ( 3)Br 7 / 65. RY*( 2)Al 2 0.97 0.70 0.024 51. LP ( 3)Br 7 / 67. RY*( 4)Al 2 1.25 0.71 0.027 51. LP ( 3)Br 7 /122. BD*( 1)Al 2 -Cl 4 5.96 0.34 0.041 51. LP ( 3)Br 7 /123. BD*( 1)Al 2 -Cl 6 5.95 0.34 0.041 52. LP ( 1)Br 8 / 55. RY*( 1)Al 1 0.59 1.01 0.022 52. LP ( 1)Br 8 / 57. RY*( 3)Al 1 1.42 1.00 0.034 52. LP ( 1)Br 8 / 59. RY*( 5)Al 1 1.51 0.97 0.034 52. LP ( 1)Br 8 /113. RY*( 1)Br 8 0.66 4.31 0.048 52. LP ( 1)Br 8 /116. RY*( 4)Br 8 0.86 16.36 0.106 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 1.57 0.70 0.030 53. LP ( 2)Br 8 / 60. RY*( 6)Al 1 0.57 0.59 0.017 53. LP ( 2)Br 8 /117. BD*( 1)Al 1 -Cl 4 2.81 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 6 2.81 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 6 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 3.20 0.37 0.109 117. BD*( 1)Al 1 -Cl 4 / 85. RY*( 4)Cl 4 0.65 1.01 0.088 117. 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 6 / 55. RY*( 1)Al 1 1.29 0.36 0.068 119. BD*( 1)Al 1 -Cl 6 / 56. RY*( 2)Al 1 3.19 0.36 0.108 119. BD*( 1)Al 1 -Cl 6 /103. RY*( 4)Cl 6 0.65 1.01 0.088 119. BD*( 1)Al 1 -Cl 6 /118. BD*( 1)Al 1 -Cl 5 1.83 0.08 0.034 119. BD*( 1)Al 1 -Cl 6 /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 1.29 0.36 0.068 122. BD*( 1)Al 2 -Cl 4 / 65. RY*( 2)Al 2 3.19 0.36 0.108 122. BD*( 1)Al 2 -Cl 4 / 85. RY*( 4)Cl 4 0.65 1.01 0.088 122. BD*( 1)Al 2 -Cl 4 /121. BD*( 1)Al 2 -Cl 3 1.83 0.08 0.034 122. BD*( 1)Al 2 -Cl 4 /124. BD*( 1)Al 2 -Br 7 2.80 0.09 0.043 123. BD*( 1)Al 2 -Cl 6 / 64. RY*( 1)Al 2 1.28 0.36 0.068 123. BD*( 1)Al 2 -Cl 6 / 65. RY*( 2)Al 2 3.20 0.37 0.109 123. BD*( 1)Al 2 -Cl 6 /103. RY*( 4)Cl 6 0.65 1.01 0.088 123. BD*( 1)Al 2 -Cl 6 /121. BD*( 1)Al 2 -Cl 3 1.83 0.08 0.034 123. BD*( 1)Al 2 -Cl 6 /124. BD*( 1)Al 2 -Br 7 2.78 0.09 0.043 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 -0.67359 119(g),123(v),120(g),118(g) 122(g),124(v),56(g),70(v) 121(v) 2. BD ( 1)Al 1 -Cl 5 1.97671 -0.72694 119(g),117(g),120(g),57(g) 3. BD ( 1)Al 1 -Cl 6 1.96824 -0.67362 117(g),122(v),120(g),118(g) 123(g),124(v),56(g),70(v) 121(v) 4. BD ( 1)Al 1 -Br 8 1.96928 -0.55257 119(g),117(g),118(g) 5. BD ( 1)Al 2 -Cl 3 1.97671 -0.72695 123(g),122(g),124(g),66(g) 6. BD ( 1)Al 2 -Cl 4 1.96824 -0.67365 123(g),119(v),124(g),121(g) 117(g),120(v),65(g),61(v) 118(v) 7. BD ( 1)Al 2 -Cl 6 1.96823 -0.67351 122(g),117(v),124(g),121(g) 119(g),120(v),65(g),61(v) 118(v) 8. BD ( 1)Al 2 -Br 7 1.96928 -0.55257 123(g),122(g),121(g) 9. CR ( 1)Al 1 2.00000 -55.60924 10. CR ( 2)Al 1 1.99943 -4.77074 123(v),122(v) 11. CR ( 3)Al 1 1.99993 -2.80154 12. CR ( 4)Al 1 1.99995 -2.79919 13. CR ( 5)Al 1 1.99991 -2.80332 14. CR ( 1)Al 2 2.00000 -55.60926 15. CR ( 2)Al 2 1.99943 -4.77075 117(v),119(v) 16. CR ( 3)Al 2 1.99993 -2.80155 17. CR ( 4)Al 2 1.99995 -2.79920 18. CR ( 5)Al 2 1.99991 -2.80333 19. CR ( 1)Cl 3 2.00000 -100.87475 20. CR ( 2)Cl 3 1.99977 -9.78146 66(v),69(v),64(v) 21. CR ( 3)Cl 3 1.99998 -7.22190 22. CR ( 4)Cl 3 1.99994 -7.22617 23. CR ( 5)Cl 3 1.99999 -7.22206 24. CR ( 1)Cl 4 2.00000 -100.72246 25. CR ( 2)Cl 4 1.99979 -10.05791 56(v),65(v),64(v),55(v) 26. CR ( 3)Cl 4 1.99994 -7.28007 27. CR ( 4)Cl 4 1.99998 -7.27724 28. CR ( 5)Cl 4 1.99997 -7.27994 29. CR ( 1)Cl 5 2.00000 -100.87475 30. CR ( 2)Cl 5 1.99977 -9.78145 57(v),60(v),55(v) 31. CR ( 3)Cl 5 1.99998 -7.22189 32. CR ( 4)Cl 5 1.99994 -7.22617 33. CR ( 5)Cl 5 1.99999 -7.22205 34. CR ( 1)Cl 6 2.00000 -100.72245 35. CR ( 2)Cl 6 1.99979 -10.05785 65(v),56(v),55(v),64(v) 36. CR ( 3)Cl 6 1.99994 -7.28004 37. CR ( 4)Cl 6 1.99998 -7.27721 38. CR ( 5)Cl 6 1.99997 -7.27991 39. LP ( 1)Cl 3 1.98350 -0.89058 66(v),124(v),69(v),64(v) 40. LP ( 2)Cl 3 1.93152 -0.34146 124(v),122(v),123(v),64(v) 112(r),66(v),109(r) 41. LP ( 3)Cl 3 1.92441 -0.34350 123(v),122(v),67(v),65(v) 42. LP ( 1)Cl 4 1.98242 -0.80895 56(v),65(v),64(v),55(v) 43. LP ( 2)Cl 4 1.95285 -0.39719 124(v),120(v),118(v),121(v) 44. LP ( 1)Cl 5 1.98351 -0.89057 57(v),120(v),60(v),55(v) 45. LP ( 2)Cl 5 1.93152 -0.34145 120(v),119(v),117(v),55(v) 116(r),57(v),113(r) 46. LP ( 3)Cl 5 1.92441 -0.34350 117(v),119(v),58(v),56(v) 47. LP ( 1)Cl 6 1.98242 -0.80896 65(v),56(v),55(v),64(v) 48. LP ( 2)Cl 6 1.95286 -0.39716 124(v),120(v),118(v),121(v) 49. LP ( 1)Br 7 1.97997 -0.62595 68(v),66(v),121(v),112(g) 109(g),64(v) 50. LP ( 2)Br 7 1.92814 -0.31076 121(v),123(v),122(v),64(v) 69(v) 51. LP ( 3)Br 7 1.91961 -0.31209 122(v),123(v),67(v),65(v) 52. LP ( 1)Br 8 1.97997 -0.62594 59(v),57(v),118(v),116(g) 113(g),55(v) 53. LP ( 2)Br 8 1.92814 -0.31076 118(v),119(v),117(v),55(v) 60(v) 54. LP ( 3)Br 8 1.91961 -0.31208 117(v),119(v),58(v),56(v) 55. RY*( 1)Al 1 0.02589 0.38568 56. RY*( 2)Al 1 0.02303 0.39091 57. RY*( 3)Al 1 0.02014 0.37419 58. RY*( 4)Al 1 0.00828 0.40266 59. RY*( 5)Al 1 0.00520 0.34094 60. RY*( 6)Al 1 0.00311 0.28398 61. RY*( 7)Al 1 0.00206 0.20990 62. RY*( 8)Al 1 0.00187 0.36960 63. RY*( 9)Al 1 0.00068 0.19468 64. RY*( 1)Al 2 0.02589 0.38566 65. RY*( 2)Al 2 0.02303 0.39090 66. RY*( 3)Al 2 0.02014 0.37420 67. RY*( 4)Al 2 0.00828 0.40265 68. RY*( 5)Al 2 0.00520 0.34094 69. RY*( 6)Al 2 0.00311 0.28392 70. RY*( 7)Al 2 0.00206 0.20990 71. RY*( 8)Al 2 0.00187 0.36966 72. RY*( 9)Al 2 0.00068 0.19472 73. RY*( 1)Cl 3 0.00027 0.79677 74. RY*( 2)Cl 3 0.00015 0.89351 75. RY*( 3)Cl 3 0.00011 0.64762 76. RY*( 4)Cl 3 0.00012 0.57387 77. RY*( 5)Cl 3 0.00007 0.75577 78. RY*( 6)Cl 3 0.00004 0.71882 79. RY*( 7)Cl 3 0.00001 0.73719 80. RY*( 8)Cl 3 0.00001 0.84352 81. RY*( 9)Cl 3 0.00000 0.81851 82. RY*( 1)Cl 4 0.00040 0.75251 83. RY*( 2)Cl 4 0.00035 0.76794 84. RY*( 3)Cl 4 0.00026 0.80481 85. RY*( 4)Cl 4 0.00026 1.03320 86. RY*( 5)Cl 4 0.00018 0.69489 87. RY*( 6)Cl 4 0.00014 0.67196 88. RY*( 7)Cl 4 0.00014 0.63303 89. RY*( 8)Cl 4 0.00005 0.52101 90. RY*( 9)Cl 4 0.00002 0.77066 91. RY*( 1)Cl 5 0.00027 0.79676 92. RY*( 2)Cl 5 0.00015 0.89364 93. RY*( 3)Cl 5 0.00011 0.64746 94. RY*( 4)Cl 5 0.00012 0.57389 95. RY*( 5)Cl 5 0.00007 0.75593 96. RY*( 6)Cl 5 0.00004 0.71848 97. RY*( 7)Cl 5 0.00001 0.73734 98. RY*( 8)Cl 5 0.00001 0.84354 99. RY*( 9)Cl 5 0.00000 0.81859 100. RY*( 1)Cl 6 0.00040 0.75269 101. RY*( 2)Cl 6 0.00035 0.76788 102. RY*( 3)Cl 6 0.00026 0.80488 103. RY*( 4)Cl 6 0.00026 1.03320 104. RY*( 5)Cl 6 0.00018 0.69483 105. RY*( 6)Cl 6 0.00014 0.67198 106. RY*( 7)Cl 6 0.00015 0.63285 107. RY*( 8)Cl 6 0.00005 0.52110 108. RY*( 9)Cl 6 0.00002 0.77075 109. RY*( 1)Br 7 0.00007 3.68780 110. RY*( 2)Br 7 0.00005 0.80366 111. RY*( 3)Br 7 0.00004 0.55475 112. RY*( 4)Br 7 0.00001 15.73061 113. RY*( 1)Br 8 0.00007 3.68650 114. RY*( 2)Br 8 0.00005 0.80058 115. RY*( 3)Br 8 0.00004 0.55474 116. RY*( 4)Br 8 0.00001 15.73499 117. BD*( 1)Al 1 -Cl 4 0.13488 0.02586 122(g),119(g),123(v),56(g) 120(g),118(g),55(g),85(g) 118. BD*( 1)Al 1 -Cl 5 0.07897 0.10885 119. BD*( 1)Al 1 -Cl 6 0.13484 0.02592 123(g),122(v),117(g),56(g) 120(g),118(g),55(g),103(g) 120. BD*( 1)Al 1 -Br 8 0.07480 0.11261 121. BD*( 1)Al 2 -Cl 3 0.07896 0.10884 122. BD*( 1)Al 2 -Cl 4 0.13484 0.02591 117(g),119(v),123(g),65(g) 124(g),121(g),64(g),85(g) 123. BD*( 1)Al 2 -Cl 6 0.13488 0.02584 119(g),122(g),117(v),65(g) 124(g),121(g),64(g),103(g) 124. BD*( 1)Al 2 -Br 7 0.07481 0.11260 ------------------------------- Total Lewis 162.96699 ( 99.3701%) Valence non-Lewis 0.84697 ( 0.5164%) Rydberg non-Lewis 0.18604 ( 0.1134%) ------------------------------- Total unit 1 164.00000 (100.0000%) Charge unit 1 0.00000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.3466 0.0026 0.0027 0.0038 1.3499 1.8962 Low frequencies --- 18.1324 49.0988 73.0139 Diagonal vibrational polarizability: 97.9157657 72.4933518 41.2740495 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 18.1324 49.0988 73.0139 Red. masses -- 43.7752 46.9357 52.2035 Frc consts -- 0.0085 0.0667 0.1640 IR Inten -- 0.4658 0.0684 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 0.07 -0.12 0.00 0.00 0.00 0.16 -0.19 -0.15 0.00 2 13 0.07 -0.12 0.00 0.00 0.00 0.16 0.19 0.15 0.00 3 17 0.47 -0.07 0.00 0.00 0.00 0.55 0.45 0.17 0.00 4 17 -0.04 -0.39 0.00 0.00 0.00 0.17 0.00 0.00 0.07 5 17 0.47 -0.07 0.00 0.00 0.00 0.55 -0.45 -0.17 0.00 6 17 -0.04 -0.39 0.00 0.00 0.00 0.17 0.00 0.00 -0.07 7 35 -0.21 0.24 0.00 0.00 0.00 -0.38 0.43 -0.13 0.00 8 35 -0.21 0.24 0.00 0.00 0.00 -0.38 -0.43 0.13 0.00 4 5 6 A A A Frequencies -- 105.1042 109.2383 117.1964 Red. masses -- 39.5405 36.5441 34.7097 Frc consts -- 0.2574 0.2569 0.2809 IR Inten -- 0.0000 0.0001 8.6625 Atom AN X Y Z X Y Z X Y Z 1 13 0.06 0.29 0.00 0.00 0.00 -0.11 0.00 0.00 0.33 2 13 -0.06 -0.29 0.00 0.00 0.00 0.11 0.00 0.00 0.33 3 17 0.54 -0.22 0.00 0.00 0.00 0.22 0.00 0.00 -0.41 4 17 0.00 0.00 0.04 0.33 0.56 0.00 0.00 0.00 0.45 5 17 -0.54 0.22 0.00 0.00 0.00 -0.22 0.00 0.00 -0.41 6 17 0.00 0.00 -0.04 -0.33 -0.56 0.00 0.00 0.00 0.45 7 35 -0.21 -0.15 0.00 0.00 0.00 -0.14 0.00 0.00 -0.13 8 35 0.21 0.15 0.00 0.00 0.00 0.14 0.00 0.00 -0.13 7 8 9 A A A Frequencies -- 119.8131 157.0452 159.4825 Red. masses -- 37.6731 31.2778 39.4045 Frc consts -- 0.3186 0.4545 0.5905 IR Inten -- 12.7421 0.0000 6.3791 Atom AN X Y Z X Y Z X Y Z 1 13 -0.25 0.19 0.00 0.00 0.00 0.52 -0.03 -0.18 0.00 2 13 -0.25 0.19 0.00 0.00 0.00 -0.52 -0.03 -0.18 0.00 3 17 0.42 0.28 0.00 0.00 0.00 0.27 0.25 -0.16 0.00 4 17 -0.32 0.06 0.00 -0.32 0.21 0.00 0.28 0.49 0.00 5 17 0.41 0.28 0.00 0.00 0.00 -0.27 0.25 -0.16 0.00 6 17 -0.32 0.06 0.00 0.32 -0.21 0.00 0.28 0.50 0.00 7 35 0.04 -0.22 0.00 0.00 0.00 0.09 -0.22 -0.09 0.00 8 35 0.04 -0.22 0.00 0.00 0.00 -0.09 -0.22 -0.09 0.00 10 11 12 A A A Frequencies -- 191.7772 263.8469 280.2782 Red. masses -- 36.5464 31.0272 37.8875 Frc consts -- 0.7919 1.2726 1.7536 IR Inten -- 0.0000 0.0000 28.4973 Atom AN X Y Z X Y Z X Y Z 1 13 0.31 -0.30 0.00 0.00 0.00 0.50 -0.03 0.21 0.00 2 13 -0.31 0.30 0.00 0.00 0.00 -0.50 -0.03 0.21 0.00 3 17 0.07 0.43 0.00 0.00 0.00 -0.04 -0.07 0.38 0.00 4 17 0.00 0.00 -0.27 0.46 -0.19 0.00 0.45 -0.25 0.00 5 17 -0.07 -0.43 0.00 0.00 0.00 0.04 -0.07 0.38 0.00 6 17 0.00 0.00 0.27 -0.46 0.19 0.00 0.45 -0.25 0.00 7 35 -0.13 -0.18 0.00 0.00 0.00 -0.01 -0.16 -0.13 0.00 8 35 0.13 0.18 0.00 0.00 0.00 0.01 -0.16 -0.13 0.00 13 14 15 A A A Frequencies -- 307.8798 412.8026 421.3591 Red. masses -- 36.4782 29.3574 30.1803 Frc consts -- 2.0373 2.9475 3.1570 IR Inten -- 0.0000 149.0799 438.7862 Atom AN X Y Z X Y Z X Y Z 1 13 -0.10 -0.11 0.00 -0.01 0.00 0.59 0.64 -0.02 0.01 2 13 0.10 0.11 0.00 -0.01 0.00 0.59 0.64 -0.02 0.01 3 17 -0.06 0.24 0.00 0.00 0.00 -0.04 -0.04 0.15 0.00 4 17 0.00 0.00 0.63 0.00 0.00 -0.38 -0.20 0.06 0.00 5 17 0.06 -0.24 0.00 0.00 0.00 -0.04 -0.04 0.15 0.00 6 17 0.00 0.00 -0.63 0.00 0.00 -0.38 -0.20 0.06 0.00 7 35 -0.12 -0.09 0.00 0.00 0.00 -0.02 -0.11 -0.09 0.00 8 35 0.12 0.09 0.00 0.00 0.00 -0.02 -0.11 -0.09 0.00 16 17 18 A A A Frequencies -- 459.3518 574.1989 579.0133 Red. masses -- 29.6269 29.3879 29.3562 Frc consts -- 3.6832 5.7088 5.7986 IR Inten -- 0.0003 0.0006 316.0997 Atom AN X Y Z X Y Z X Y Z 1 13 0.66 0.03 0.00 0.02 0.61 0.00 0.10 0.60 0.00 2 13 -0.66 -0.03 0.00 -0.02 -0.60 0.00 0.10 0.61 0.00 3 17 0.04 -0.09 0.00 -0.04 0.36 0.00 0.03 -0.35 0.00 4 17 0.00 0.00 0.19 0.00 0.00 -0.03 0.00 -0.02 0.00 5 17 -0.04 0.09 0.00 0.04 -0.36 0.00 0.03 -0.34 0.00 6 17 0.00 0.00 -0.19 0.00 0.00 0.03 0.00 -0.02 0.00 7 35 0.11 0.08 0.00 0.04 0.04 0.00 -0.05 -0.04 0.00 8 35 -0.11 -0.08 0.00 -0.04 -0.04 0.00 -0.05 -0.04 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 13 and mass 26.98154 Atom 2 has atomic number 13 and mass 26.98154 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 17 and mass 34.96885 Atom 6 has atomic number 17 and mass 34.96885 Atom 7 has atomic number 35 and mass 78.91834 Atom 8 has atomic number 35 and mass 78.91834 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2892.700997972.744949542.93610 X 0.99968 -0.02523 0.00000 Y 0.02523 0.99968 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02994 0.01086 0.00908 Rotational constants (GHZ): 0.62389 0.22636 0.18912 Zero-point vibrational energy 26309.7 (Joules/Mol) 6.28816 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 26.09 70.64 105.05 151.22 157.17 (Kelvin) 168.62 172.38 225.95 229.46 275.92 379.62 403.26 442.97 593.93 606.24 660.90 826.14 833.07 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= -0.034128 Sum of electronic and zero-point Energies= -2352.406278 Sum of electronic and thermal Energies= -2352.393732 Sum of electronic and thermal Enthalpies= -2352.392788 Sum of electronic and thermal Free Energies= -2352.450426 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.161 36.763 121.311 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.753 Vibrational 12.383 30.802 44.091 Vibration 1 0.593 1.986 6.829 Vibration 2 0.595 1.978 4.853 Vibration 3 0.599 1.967 4.070 Vibration 4 0.605 1.945 3.357 Vibration 5 0.606 1.942 3.282 Vibration 6 0.608 1.935 3.146 Vibration 7 0.609 1.933 3.103 Vibration 8 0.621 1.895 2.585 Vibration 9 0.621 1.892 2.556 Vibration 10 0.634 1.851 2.211 Vibration 11 0.670 1.739 1.636 Vibration 12 0.680 1.710 1.532 Vibration 13 0.698 1.659 1.374 Vibration 14 0.777 1.442 0.917 Vibration 15 0.784 1.424 0.887 Vibration 16 0.817 1.340 0.768 Vibration 17 0.931 1.087 0.496 Vibration 18 0.936 1.077 0.487 Q Log10(Q) Ln(Q) Total Bot 0.498466D+16 15.697636 36.145142 Total V=0 0.202714D+21 20.306884 46.758329 Vib (Bot) 0.362097D+01 0.558825 1.286742 Vib (Bot) 1 0.114248D+02 1.057849 2.435787 Vib (Bot) 2 0.421071D+01 0.624356 1.437632 Vib (Bot) 3 0.282353D+01 0.450792 1.037987 Vib (Bot) 4 0.195064D+01 0.290176 0.668156 Vib (Bot) 5 0.187521D+01 0.273050 0.628721 Vib (Bot) 6 0.174484D+01 0.241755 0.556662 Vib (Bot) 7 0.170571D+01 0.231905 0.533981 Vib (Bot) 8 0.128847D+01 0.110074 0.253454 Vib (Bot) 9 0.126784D+01 0.103063 0.237312 Vib (Bot) 10 0.104293D+01 0.018256 0.042035 Vib (Bot) 11 0.734752D+00 -0.133859 -0.308222 Vib (Bot) 12 0.685867D+00 -0.163760 -0.377071 Vib (Bot) 13 0.614931D+00 -0.211173 -0.486244 Vib (Bot) 14 0.427688D+00 -0.368873 -0.849362 Vib (Bot) 15 0.416288D+00 -0.380606 -0.876377 Vib (Bot) 16 0.370477D+00 -0.431239 -0.992964 Vib (Bot) 17 0.266922D+00 -0.573615 -1.320797 Vib (Bot) 18 0.263436D+00 -0.579326 -1.333946 Vib (V=0) 0.147256D+06 5.168073 11.899929 Vib (V=0) 1 0.119357D+02 1.076850 2.479538 Vib (V=0) 2 0.474030D+01 0.675806 1.556100 Vib (V=0) 3 0.336746D+01 0.527302 1.214158 Vib (V=0) 4 0.251370D+01 0.400313 0.921756 Vib (V=0) 5 0.244073D+01 0.387519 0.892295 Vib (V=0) 6 0.231506D+01 0.364563 0.839438 Vib (V=0) 7 0.227748D+01 0.357455 0.823071 Vib (V=0) 8 0.188208D+01 0.274638 0.632378 Vib (V=0) 9 0.186287D+01 0.270182 0.622117 Vib (V=0) 10 0.165659D+01 0.219216 0.504763 Vib (V=0) 11 0.138874D+01 0.142621 0.328398 Vib (V=0) 12 0.134877D+01 0.129938 0.299194 Vib (V=0) 13 0.129255D+01 0.111448 0.256620 Vib (V=0) 14 0.115796D+01 0.063695 0.146663 Vib (V=0) 15 0.115061D+01 0.060929 0.140294 Vib (V=0) 16 0.112230D+01 0.050108 0.115377 Vib (V=0) 17 0.106679D+01 0.028078 0.064651 Vib (V=0) 18 0.106515D+01 0.027412 0.063119 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.531059D+07 6.725143 15.485214 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000022474 0.000008758 -0.000005140 2 13 0.000012592 -0.000008552 -0.000032116 3 17 -0.000005268 -0.000006788 0.000001680 4 17 -0.000001014 0.000011295 0.000039105 5 17 0.000007666 0.000004773 0.000004136 6 17 0.000011649 -0.000006418 -0.000023037 7 35 -0.000008295 -0.000003269 0.000011404 8 35 0.000005143 0.000000200 0.000003969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039105 RMS 0.000013940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00059 0.00476 0.01081 0.01691 0.01729 Eigenvalues --- 0.01925 0.02250 0.02978 0.03863 0.05394 Eigenvalues --- 0.08361 0.11778 0.13765 0.19225 0.23295 Eigenvalues --- 0.26922 0.38051 0.38863 Angle between quadratic step and forces= 75.18 degrees. Linear search not attempted -- first point. TrRot= -0.000090 0.000110 -0.000071 -0.000005 0.000008 -0.000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.84197 -0.00002 0.00000 0.00012 0.00004 -2.84193 Y1 1.15071 0.00001 0.00000 0.00007 0.00021 1.15092 Z1 0.00023 -0.00001 0.00000 0.00006 0.00001 0.00024 X2 2.84244 0.00001 0.00000 -0.00001 -0.00011 2.84233 Y2 -1.15137 -0.00001 0.00000 -0.00012 -0.00004 -1.15141 Z2 0.00069 -0.00003 0.00000 -0.00046 -0.00056 0.00014 X3 3.30506 -0.00001 0.00000 -0.00143 -0.00157 3.30349 Y3 -5.08088 -0.00001 0.00000 -0.00030 -0.00022 -5.08110 Z3 0.00014 0.00000 0.00000 -0.00033 -0.00043 -0.00029 X4 -0.00042 0.00000 0.00000 0.00060 0.00054 0.00012 Y4 -0.00200 0.00001 0.00000 0.00130 0.00141 -0.00059 Z4 3.07527 0.00004 0.00000 0.00015 0.00007 3.07535 X5 -3.30206 0.00001 0.00000 -0.00100 -0.00103 -3.30309 Y5 5.08053 0.00000 0.00000 -0.00007 0.00007 5.08060 Z5 0.00089 0.00000 0.00000 -0.00017 -0.00022 0.00067 X6 -0.00007 0.00001 0.00000 0.00047 0.00035 0.00028 Y6 -0.00070 -0.00001 0.00000 0.00069 0.00080 0.00009 Z6 -3.07450 -0.00002 0.00000 -0.00040 -0.00047 -3.07497 X7 6.22064 -0.00001 0.00000 0.00054 0.00047 6.22110 Y7 1.50658 0.00000 0.00000 -0.00089 -0.00085 1.50573 Z7 -0.00051 0.00001 0.00000 0.00115 0.00103 0.00052 X8 -6.22203 0.00001 0.00000 0.00143 0.00132 -6.22071 Y8 -1.50485 0.00000 0.00000 -0.00156 -0.00138 -1.50623 Z8 -0.00071 0.00000 0.00000 0.00059 0.00056 -0.00014 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001573 0.001800 YES RMS Displacement 0.000748 0.001200 YES Predicted change in Energy=-3.352404D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-133|Freq|RB3LYP|Gen|Al2Br2Cl4|VN616|03-May- 2018|0||# freq b3lyp/gen pop=nbo geom=connectivity gfinput pseudo=read ||Al2Cl4Br2 trans||0,1|Al,-1.503906,0.608929,0.000121|Al,1.504154,-0.6 0928,0.000367|Cl,1.748964,-2.688685,0.000073|Cl,-0.000221,-0.00106,1.6 27364|Cl,-1.747373,2.688501,0.000469|Cl,-0.000038,-0.000372,-1.626953| Br,3.291819,0.797248,-0.00027|Br,-3.292558,-0.796332,-0.000374||Versio n=EM64W-G09RevD.01|State=1-A|HF=-2352.4162986|RMSD=4.780e-009|RMSF=1.3 94e-005|ZeroPoint=0.0100208|Thermal=0.0225667|Dipole=0.0001021,-0.0004 32,0.0006892|DipoleDeriv=2.2521819,-0.0766773,0.0000541,-0.1229179,1.9 119841,0.0001293,0.0000769,0.0001054,1.3035396,2.2521993,-0.076736,-0. 0001161,-0.1227032,1.9120312,-0.0001377,-0.0001344,-0.0001028,1.303540 2,-0.4342039,0.0575289,0.0000065,0.1477941,-0.9960617,-0.0000188,0.000 0258,-0.0000868,-0.3120173,-1.0696648,0.2349104,0.000102,0.2714782,-0. 3950239,0.0002676,0.0000486,0.0002402,-0.7022091,-0.4341119,0.0571423, 0.0000052,0.1474332,-0.9961004,-0.000138,0.0000209,-0.0001095,-0.31202 35,-1.0696706,0.2348228,-0.0000274,0.2714782,-0.3950359,-0.0000772,-0. 0000659,-0.0000831,-0.7022119,-0.7481698,-0.2155284,0.0000524,-0.29634 14,-0.5210545,0.0000475,0.0001452,0.0001166,-0.2893042,-0.7485601,-0.2 154628,-0.0000768,-0.2962213,-0.5207388,-0.0000727,-0.000117,-0.000079 9,-0.2893138|Polar=124.3125977,7.2386729,112.0202938,-0.0026279,-0.000 3704,78.1644268|PG=C01 [X(Al2Br2Cl4)]|NImag=0||0.15938815,0.01992299,0 .23557358,-0.00001428,0.00004262,0.07895758,-0.01909229,0.00985573,-0. 00000393,0.15933591,0.00984688,0.00167921,-0.00000518,0.01987198,0.235 61552,-0.00000365,-0.00000648,0.03627069,-0.00007878,0.00001332,0.0789 4069,0.00159110,-0.00126548,0.00000059,-0.01218838,0.01621400,0.000002 46,0.01318640,-0.00386609,0.00002374,-0.00000016,0.01501174,-0.1573008 9,-0.00002170,-0.01998622,0.17072576,-0.00000012,0.00000060,-0.0046037 2,0.00000214,-0.00002084,-0.00905795,-0.00000579,0.00002267,0.00794078 ,-0.02699919,0.00702777,-0.01330555,-0.02704606,0.00702779,0.01335286, -0.00131041,0.00438957,0.00390863,0.06232096,0.00696984,-0.01207463,0. 00533198,0.00696079,-0.01206441,-0.00530440,0.00473076,-0.00401393,-0. 00471344,-0.01906024,0.02454904,-0.02265505,0.00926247,-0.04477331,0.0 2270258,-0.00923779,-0.04480260,0.00191288,-0.00161080,0.00102282,-0.0 0004923,-0.00003213,0.10640680,-0.01216988,0.01611854,0.00000284,0.001 58860,-0.00126514,0.00000048,-0.00018100,0.00061914,0.00000003,-0.0013 0242,0.00472543,-0.00191014,0.01316167,0.01491697,-0.15731554,-0.00002 621,-0.00387008,0.00002119,0.00000042,0.00061997,-0.00052039,-0.000000 16,0.00438801,-0.00401799,0.00161087,-0.01988180,0.17074748,0.00000284 ,-0.00002509,-0.00905801,-0.00000009,0.00000069,-0.00460262,0.,-0.0000 0009,0.00068559,-0.00390347,0.00471134,0.00102277,-0.00000437,0.000029 49,0.00794162,-0.02703333,0.00703550,0.01334176,-0.02699634,0.00701263 ,-0.01330031,-0.00130881,0.00438835,-0.00390550,0.00722710,-0.00133037 ,0.00000083,-0.00130360,0.00438790,0.00390531,0.06232279,0.00697220,-0 .01207443,-0.00532763,0.00695011,-0.01206413,0.00529906,0.00472736,-0. 00401279,0.00471005,-0.00133071,0.00440933,0.00000650,0.00472788,-0.00 401809,-0.00471440,-0.01904696,0.02454640,0.02268991,-0.00925893,-0.04 480053,-0.02264800,0.00923072,-0.04475514,-0.00191050,0.00160965,0.001 02331,0.00000039,0.00000404,-0.02067217,0.00191236,-0.00161254,0.00102 154,-0.00004105,0.00002834,0.10638632,0.00301905,-0.00173968,-0.000002 29,-0.07862143,-0.05697021,0.00002642,0.00060730,-0.00153964,0.0000005 6,-0.00644105,-0.00150063,0.00208600,-0.00039597,0.00098326,0.00000034 ,-0.00645479,-0.00150181,-0.00209023,0.08907787,0.00070718,-0.00153599 ,-0.00000033,-0.05548551,-0.05435437,0.00001895,-0.00509288,-0.0056281 4,0.00000106,-0.00122398,0.00160586,-0.00018793,0.00005330,0.00072804, 0.00000014,-0.00122611,0.00160646,0.00018776,0.06245866,0.05743210,-0. 00000038,0.00000080,-0.00398626,0.00002516,0.00001879,-0.00800586,0.00 000048,0.00000023,0.00251289,0.00542522,0.00057670,0.00089785,0.000000 05,-0.00000011,0.00047610,-0.00542936,-0.00057659,0.00089755,-0.000021 03,-0.00001965,0.00667346,-0.07870361,-0.05695538,-0.00001914,0.003020 00,-0.00173792,0.00000053,-0.00039619,0.00098315,0.00000005,-0.0064489 3,-0.00149558,-0.00208787,0.00060262,-0.00154423,-0.00000056,-0.006453 01,-0.00149808,0.00208712,-0.00079099,-0.00019066,-0.00000014,0.089170 13,-0.05546997,-0.05427594,-0.00001509,0.00070523,-0.00153212,0.000000 82,0.00005250,0.00072663,0.00000006,-0.00121822,0.00160674,0.00018882, -0.00509734,-0.00562471,-0.00000208,-0.00122094,0.00160723,-0.00018904 ,-0.00018994,0.00014603,-0.00000017,0.06243869,0.05734615,-0.00001927, -0.00001599,-0.00800644,0.00000092,0.00000028,-0.00398721,-0.00000011, 0.00000021,0.00047628,-0.00542886,-0.00057409,0.00089784,-0.00000125,- 0.00000175,0.00251300,0.00542833,0.00057465,0.00089913,0.00000023,0.,0 .00053426,0.00002001,0.00001669,0.00667313||0.00002247,-0.00000876,0.0 0000514,-0.00001259,0.00000855,0.00003212,0.00000527,0.00000679,-0.000 00168,0.00000101,-0.00001130,-0.00003911,-0.00000767,-0.00000477,-0.00 000414,-0.00001165,0.00000642,0.00002304,0.00000829,0.00000327,-0.0000 1140,-0.00000514,-0.00000020,-0.00000397|||@ It takes a long time to grow an old friend. -- John Leonard Job cpu time: 0 days 0 hours 2 minutes 5.0 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 03 16:29:52 2018.