Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8836. 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 17-May-2018 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %chk=\\icnas2.cc.ic.ac.uk\ch1516\Desktop\3rdyearlab\chk.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; ----------------- isma_freq and MOs ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0. 1.62269 0. Cl -1.83585 -2.62945 0. Cl 1.83585 2.62945 0. Al 0. -1.62269 0. Cl 0. 0. 1.62727 Cl 0. 0. -1.62727 Br -1.97472 2.75159 0. Br 1.97472 -2.75159 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.622686 0.000000 2 17 0 -1.835845 -2.629446 0.000000 3 17 0 1.835845 2.629446 0.000000 4 13 0 0.000000 -1.622686 0.000000 5 17 0 0.000000 0.000000 1.627266 6 17 0 0.000000 0.000000 -1.627266 7 35 0 -1.974719 2.751587 0.000000 8 35 0 1.974719 -2.751587 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 4.631517 0.000000 3 Cl 2.093775 6.413833 0.000000 4 Al 3.245372 2.093775 4.631517 0.000000 5 Cl 2.298065 3.596152 3.596152 2.298065 0.000000 6 Cl 2.298065 3.596152 3.596152 2.298065 3.254532 7 Br 2.274628 5.382825 3.812521 4.799352 3.757491 8 Br 4.799352 3.812521 5.382825 2.274628 3.757491 6 7 8 6 Cl 0.000000 7 Br 3.757491 0.000000 8 Br 3.757491 6.773698 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.622686 0.000000 2 17 0 -1.835845 -2.629446 0.000000 3 17 0 1.835845 2.629446 0.000000 4 13 0 0.000000 -1.622686 0.000000 5 17 0 0.000000 0.000000 1.627266 6 17 0 0.000000 0.000000 -1.627266 7 35 0 -1.974719 2.751587 0.000000 8 35 0 1.974719 -2.751587 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6237529 0.2264220 0.1891490 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 17 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 13 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 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+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 0.1398310000D+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 **** 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 45 symmetry adapted cartesian basis functions of AG symmetry. There are 20 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 42 symmetry adapted cartesian basis functions of BU symmetry. There are 42 symmetry adapted basis functions of AG symmetry. There are 20 symmetry adapted basis functions of BG symmetry. There are 22 symmetry adapted basis functions of AU symmetry. There are 40 symmetry adapted basis functions of BU symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.9728567851 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.62D-03 NBF= 42 20 22 40 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 42 20 22 40 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (BG) (AU) (AG) (BU) (AU) (AG) (BU) (AG) (BU) (AG) (AG) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AU) (BU) (AU) (BG) (AG) (BG) (BU) Virtual (AG) (BU) (AU) (BU) (AG) (BU) (BG) (AG) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BG) (AG) (BU) (AU) (AU) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BG) (AU) (BU) (BG) (BU) (AU) (BG) (AG) (BU) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (AG) (BU) (AU) (BG) (AU) (AG) (BU) (AG) (BG) (AU) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (BU) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=37730252. 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) = -2352.41628813 A.U. after 12 cycles NFock= 12 Conv=0.45D-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 4 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 symmetry-blocked form, NReq=37662158. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 2.52D-14 6.67D-09 XBig12= 1.07D+02 4.40D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 2.52D-14 6.67D-09 XBig12= 1.06D+01 8.70D-01. 15 vectors produced by pass 2 Test12= 2.52D-14 6.67D-09 XBig12= 3.14D-01 1.55D-01. 15 vectors produced by pass 3 Test12= 2.52D-14 6.67D-09 XBig12= 1.86D-02 2.73D-02. 15 vectors produced by pass 4 Test12= 2.52D-14 6.67D-09 XBig12= 1.31D-04 1.98D-03. 15 vectors produced by pass 5 Test12= 2.52D-14 6.67D-09 XBig12= 3.55D-07 1.08D-04. 11 vectors produced by pass 6 Test12= 2.52D-14 6.67D-09 XBig12= 7.85D-10 4.63D-06. 3 vectors produced by pass 7 Test12= 2.52D-14 6.67D-09 XBig12= 1.53D-12 2.44D-07. 1 vectors produced by pass 8 Test12= 2.52D-14 6.67D-09 XBig12= 2.61D-15 8.40D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 105 with 15 vectors. Isotropic polarizability for W= 0.000000 104.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (BU) (BG) (AU) (BG) (AG) (BU) Virtual (AG) (BU) (AU) (BU) (AG) (BG) (BU) (AG) (AG) (BG) (BU) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (BG) (AG) (AU) (AG) (BU) (BG) (AU) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (AU) (BG) (BU) (BU) (AU) (BG) (BG) (AG) (AU) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (AU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -101.59182-101.59180-101.53723-101.53722 -56.16346 Alpha occ. eigenvalues -- -56.16345 -9.52755 -9.52750 -9.47099 -9.47097 Alpha occ. eigenvalues -- -7.28552 -7.28551 -7.28464 -7.28464 -7.28122 Alpha occ. eigenvalues -- -7.28118 -7.23061 -7.23061 -7.22595 -7.22595 Alpha occ. eigenvalues -- -7.22574 -7.22573 -4.25131 -4.25129 -2.80529 Alpha occ. eigenvalues -- -2.80529 -2.80450 -2.80447 -2.80279 -2.80278 Alpha occ. eigenvalues -- -0.91067 -0.88777 -0.83729 -0.83555 -0.78031 Alpha occ. eigenvalues -- -0.77930 -0.51124 -0.50846 -0.46394 -0.43351 Alpha occ. eigenvalues -- -0.42998 -0.41236 -0.40893 -0.40141 -0.38860 Alpha occ. eigenvalues -- -0.37179 -0.35664 -0.35272 -0.34932 -0.34824 Alpha occ. eigenvalues -- -0.32584 -0.32053 -0.32037 -0.31845 Alpha virt. eigenvalues -- -0.06384 -0.04767 -0.03207 0.01407 0.01977 Alpha virt. eigenvalues -- 0.02805 0.03042 0.05055 0.08433 0.11545 Alpha virt. eigenvalues -- 0.13244 0.14619 0.15184 0.16962 0.18325 Alpha virt. eigenvalues -- 0.19613 0.27901 0.32942 0.33019 0.33246 Alpha virt. eigenvalues -- 0.33675 0.35195 0.37258 0.37423 0.37832 Alpha virt. eigenvalues -- 0.41234 0.43375 0.44135 0.47423 0.47871 Alpha virt. eigenvalues -- 0.49369 0.52521 0.53268 0.53314 0.53584 Alpha virt. eigenvalues -- 0.54345 0.55203 0.55381 0.58848 0.61790 Alpha virt. eigenvalues -- 0.61939 0.63475 0.63956 0.64568 0.64675 Alpha virt. eigenvalues -- 0.67047 0.68878 0.74324 0.79835 0.80542 Alpha virt. eigenvalues -- 0.81853 0.84459 0.84683 0.84806 0.85498 Alpha virt. eigenvalues -- 0.85652 0.86737 0.89815 0.95095 0.95467 Alpha virt. eigenvalues -- 0.96897 0.97993 1.05159 1.06568 1.09204 Alpha virt. eigenvalues -- 1.14468 1.25525 1.25847 19.29804 19.41008 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.291120 -0.004644 0.419901 -0.044138 0.199181 0.199181 2 Cl -0.004644 16.823017 -0.000003 0.419901 -0.018514 -0.018514 3 Cl 0.419901 -0.000003 16.823017 -0.004644 -0.018514 -0.018514 4 Al -0.044138 0.419901 -0.004644 11.291120 0.199181 0.199181 5 Cl 0.199181 -0.018514 -0.018514 0.199181 16.883717 -0.050040 6 Cl 0.199181 -0.018514 -0.018514 0.199181 -0.050040 16.883717 7 Br 0.448353 0.000002 -0.017318 -0.001687 -0.018008 -0.018008 8 Br -0.001687 -0.017318 0.000002 0.448353 -0.018008 -0.018008 7 8 1 Al 0.448353 -0.001687 2 Cl 0.000002 -0.017318 3 Cl -0.017318 0.000002 4 Al -0.001687 0.448353 5 Cl -0.018008 -0.018008 6 Cl -0.018008 -0.018008 7 Br 6.756479 -0.000003 8 Br -0.000003 6.756479 Mulliken charges: 1 1 Al 0.492732 2 Cl -0.183927 3 Cl -0.183927 4 Al 0.492732 5 Cl -0.158994 6 Cl -0.158994 7 Br -0.149810 8 Br -0.149810 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.492732 2 Cl -0.183927 3 Cl -0.183927 4 Al 0.492732 5 Cl -0.158994 6 Cl -0.158994 7 Br -0.149810 8 Br -0.149810 APT charges: 1 1 Al 1.822714 2 Cl -0.580816 3 Cl -0.580816 4 Al 1.822714 5 Cl -0.722395 6 Cl -0.722395 7 Br -0.519504 8 Br -0.519504 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.822714 2 Cl -0.580816 3 Cl -0.580816 4 Al 1.822714 5 Cl -0.722395 6 Cl -0.722395 7 Br -0.519504 8 Br -0.519504 Electronic spatial extent (au): = 2636.7972 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -114.6721 YY= -116.8635 ZZ= -102.9050 XY= 0.5870 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1919 YY= -5.3833 ZZ= 8.5752 XY= 0.5870 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1362.6872 YYYY= -3095.0118 ZZZZ= -521.3641 XXXY= 130.7359 XXXZ= 0.0000 YYYX= 137.6256 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -757.5198 XXZZ= -322.3392 YYZZ= -572.3424 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 45.7083 N-N= 8.239728567851D+02 E-N=-7.231374046109D+03 KE= 2.329924772952D+03 Symmetry AG KE= 1.006872245561D+03 Symmetry BG KE= 1.577374488373D+02 Symmetry AU KE= 4.362805845702D+02 Symmetry BU KE= 7.290344939840D+02 Exact polarizability: 118.838 -9.484 117.577 0.000 0.000 78.168 Approx polarizability: 171.711 -13.490 143.171 0.000 0.000 111.055 ******************************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: isma_freq and MOs Storage needed: 46708 in NPA, 61958 in NBO ( 917503600 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Al 1 S Cor( 1S) 2.00000 -55.60921 2 Al 1 S Cor( 2S) 1.99944 -4.77037 3 Al 1 S Val( 3S) 0.63383 -0.22833 4 Al 1 S Ryd( 4S) 0.00112 0.18504 5 Al 1 px Cor( 2p) 1.99996 -2.79909 6 Al 1 px Val( 3p) 0.35503 -0.00055 7 Al 1 px Ryd( 4p) 0.00947 0.22878 8 Al 1 py Cor( 2p) 1.99992 -2.80163 9 Al 1 py Val( 3p) 0.32234 -0.04336 10 Al 1 py Ryd( 4p) 0.00577 0.18238 11 Al 1 pz Cor( 2p) 1.99992 -2.80335 12 Al 1 pz Val( 3p) 0.29872 -0.06806 13 Al 1 pz Ryd( 4p) 0.00415 0.14225 14 Al 1 dxy Ryd( 3d) 0.01432 0.50967 15 Al 1 dxz Ryd( 3d) 0.00822 0.40553 16 Al 1 dyz Ryd( 3d) 0.01119 0.50176 17 Al 1 dx2y2 Ryd( 3d) 0.01518 0.46994 18 Al 1 dz2 Ryd( 3d) 0.00509 0.46661 19 Cl 2 S Cor( 1S) 2.00000 -100.87471 20 Cl 2 S Cor( 2S) 1.99977 -9.78041 21 Cl 2 S Val( 3S) 1.88587 -1.09762 22 Cl 2 S Ryd( 4S) 0.00018 0.68559 23 Cl 2 px Cor( 2p) 1.99995 -7.22524 24 Cl 2 px Val( 3p) 1.78600 -0.36854 25 Cl 2 px Ryd( 4p) 0.00113 0.49295 26 Cl 2 py Cor( 2p) 1.99997 -7.22289 27 Cl 2 py Val( 3p) 1.88519 -0.34928 28 Cl 2 py Ryd( 4p) 0.00044 0.55282 29 Cl 2 pz Cor( 2p) 1.99999 -7.22208 30 Cl 2 pz Val( 3p) 1.92294 -0.34331 31 Cl 2 pz Ryd( 4p) 0.00035 0.50875 32 Cl 2 dxy Ryd( 3d) 0.00221 0.97733 33 Cl 2 dxz Ryd( 3d) 0.00098 0.87872 34 Cl 2 dyz Ryd( 3d) 0.00032 0.85917 35 Cl 2 dx2y2 Ryd( 3d) 0.00169 0.92655 36 Cl 2 dz2 Ryd( 3d) 0.00084 0.90601 37 Cl 3 S Cor( 1S) 2.00000 -100.87471 38 Cl 3 S Cor( 2S) 1.99977 -9.78041 39 Cl 3 S Val( 3S) 1.88587 -1.09762 40 Cl 3 S Ryd( 4S) 0.00018 0.68559 41 Cl 3 px Cor( 2p) 1.99995 -7.22524 42 Cl 3 px Val( 3p) 1.78600 -0.36854 43 Cl 3 px Ryd( 4p) 0.00113 0.49295 44 Cl 3 py Cor( 2p) 1.99997 -7.22289 45 Cl 3 py Val( 3p) 1.88519 -0.34928 46 Cl 3 py Ryd( 4p) 0.00044 0.55282 47 Cl 3 pz Cor( 2p) 1.99999 -7.22208 48 Cl 3 pz Val( 3p) 1.92294 -0.34331 49 Cl 3 pz Ryd( 4p) 0.00035 0.50875 50 Cl 3 dxy Ryd( 3d) 0.00221 0.97733 51 Cl 3 dxz Ryd( 3d) 0.00098 0.87872 52 Cl 3 dyz Ryd( 3d) 0.00032 0.85917 53 Cl 3 dx2y2 Ryd( 3d) 0.00169 0.92655 54 Cl 3 dz2 Ryd( 3d) 0.00084 0.90601 55 Al 4 S Cor( 1S) 2.00000 -55.60921 56 Al 4 S Cor( 2S) 1.99944 -4.77037 57 Al 4 S Val( 3S) 0.63383 -0.22833 58 Al 4 S Ryd( 4S) 0.00112 0.18504 59 Al 4 px Cor( 2p) 1.99996 -2.79909 60 Al 4 px Val( 3p) 0.35503 -0.00055 61 Al 4 px Ryd( 4p) 0.00947 0.22878 62 Al 4 py Cor( 2p) 1.99992 -2.80163 63 Al 4 py Val( 3p) 0.32234 -0.04336 64 Al 4 py Ryd( 4p) 0.00577 0.18238 65 Al 4 pz Cor( 2p) 1.99992 -2.80335 66 Al 4 pz Val( 3p) 0.29872 -0.06806 67 Al 4 pz Ryd( 4p) 0.00415 0.14225 68 Al 4 dxy Ryd( 3d) 0.01432 0.50967 69 Al 4 dxz Ryd( 3d) 0.00822 0.40553 70 Al 4 dyz Ryd( 3d) 0.01119 0.50176 71 Al 4 dx2y2 Ryd( 3d) 0.01518 0.46994 72 Al 4 dz2 Ryd( 3d) 0.00509 0.46661 73 Cl 5 S Cor( 1S) 2.00000 -100.72238 74 Cl 5 S Cor( 2S) 1.99979 -10.05676 75 Cl 5 S Val( 3S) 1.86629 -1.13330 76 Cl 5 S Ryd( 4S) 0.00065 0.70261 77 Cl 5 px Cor( 2p) 1.99999 -7.27665 78 Cl 5 px Val( 3p) 1.95177 -0.39689 79 Cl 5 px Ryd( 4p) 0.00011 0.51186 80 Cl 5 py Cor( 2p) 1.99994 -7.28055 81 Cl 5 py Val( 3p) 1.76405 -0.41549 82 Cl 5 py Ryd( 4p) 0.00017 0.64056 83 Cl 5 pz Cor( 2p) 1.99997 -7.27988 84 Cl 5 pz Val( 3p) 1.84079 -0.42392 85 Cl 5 pz Ryd( 4p) 0.00024 0.52242 86 Cl 5 dxy Ryd( 3d) 0.00028 0.80968 87 Cl 5 dxz Ryd( 3d) 0.00120 0.80847 88 Cl 5 dyz Ryd( 3d) 0.00347 0.96160 89 Cl 5 dx2y2 Ryd( 3d) 0.00048 0.86050 90 Cl 5 dz2 Ryd( 3d) 0.00193 0.83367 91 Cl 6 S Cor( 1S) 2.00000 -100.72238 92 Cl 6 S Cor( 2S) 1.99979 -10.05676 93 Cl 6 S Val( 3S) 1.86629 -1.13330 94 Cl 6 S Ryd( 4S) 0.00065 0.70261 95 Cl 6 px Cor( 2p) 1.99999 -7.27665 96 Cl 6 px Val( 3p) 1.95177 -0.39689 97 Cl 6 px Ryd( 4p) 0.00011 0.51186 98 Cl 6 py Cor( 2p) 1.99994 -7.28055 99 Cl 6 py Val( 3p) 1.76405 -0.41549 100 Cl 6 py Ryd( 4p) 0.00017 0.64056 101 Cl 6 pz Cor( 2p) 1.99997 -7.27988 102 Cl 6 pz Val( 3p) 1.84079 -0.42392 103 Cl 6 pz Ryd( 4p) 0.00024 0.52242 104 Cl 6 dxy Ryd( 3d) 0.00028 0.80968 105 Cl 6 dxz Ryd( 3d) 0.00120 0.80847 106 Cl 6 dyz Ryd( 3d) 0.00347 0.96160 107 Cl 6 dx2y2 Ryd( 3d) 0.00048 0.86050 108 Cl 6 dz2 Ryd( 3d) 0.00193 0.83367 109 Br 7 S Val( 4S) 1.89090 -0.71012 110 Br 7 S Ryd( 5S) 0.00002 19.04905 111 Br 7 px Val( 4p) 1.72684 -0.32594 112 Br 7 px Ryd( 5p) 0.00086 0.56932 113 Br 7 py Val( 4p) 1.85875 -0.31548 114 Br 7 py Ryd( 5p) 0.00036 0.60699 115 Br 7 pz Val( 4p) 1.91943 -0.31195 116 Br 7 pz Ryd( 5p) 0.00023 0.55456 117 Br 8 S Val( 4S) 1.89090 -0.71012 118 Br 8 S Ryd( 5S) 0.00002 19.04905 119 Br 8 px Val( 4p) 1.72684 -0.32594 120 Br 8 px Ryd( 5p) 0.00086 0.56932 121 Br 8 py Val( 4p) 1.85875 -0.31548 122 Br 8 py Ryd( 5p) 0.00036 0.60699 123 Br 8 pz Val( 4p) 1.91943 -0.31195 124 Br 8 pz Ryd( 5p) 0.00023 0.55456 [ 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 1.31633 9.99924 1.60992 0.07451 11.68367 Cl 2 -0.48783 9.99968 7.48000 0.00814 17.48783 Cl 3 -0.48783 9.99968 7.48000 0.00814 17.48783 Al 4 1.31633 9.99924 1.60992 0.07451 11.68367 Cl 5 -0.43111 9.99969 7.42289 0.00853 17.43111 Cl 6 -0.43111 9.99969 7.42289 0.00853 17.43111 Br 7 -0.39739 28.00000 7.39592 0.00147 35.39739 Br 8 -0.39739 28.00000 7.39592 0.00147 35.39739 ======================================================================= * Total * 0.00000 115.99721 47.81747 0.18532 164.00000 Natural Population -------------------------------------------------------- Effective Core 56.00000 Core 59.99721 ( 99.9953% of 60) Valence 47.81747 ( 99.6197% of 48) Natural Minimal Basis 163.81468 ( 99.8870% of 164) Natural Rydberg Basis 0.18532 ( 0.1130% of 164) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.63)3p( 0.98)3d( 0.05)4p( 0.02) Cl 2 [core]3S( 1.89)3p( 5.59)3d( 0.01) Cl 3 [core]3S( 1.89)3p( 5.59)3d( 0.01) Al 4 [core]3S( 0.63)3p( 0.98)3d( 0.05)4p( 0.02) Cl 5 [core]3S( 1.87)3p( 5.56)3d( 0.01) Cl 6 [core]3S( 1.87)3p( 5.56)3d( 0.01) Br 7 [core]4S( 1.89)4p( 5.51) 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) 1.90 162.96702 1.03298 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 46.96983 ( 97.854% of 48) ================== ============================ Total Lewis 162.96702 ( 99.370% of 164) ----------------------------------------------------- Valence non-Lewis 0.84696 ( 0.516% of 164) Rydberg non-Lewis 0.18603 ( 0.113% of 164) ================== ============================ Total non-Lewis 1.03298 ( 0.630% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97671) BD ( 1)Al 1 -Cl 3 ( 17.32%) 0.4162*Al 1 s( 29.95%)p 2.25( 67.41%)d 0.09( 2.63%) 0.0000 0.0001 -0.5472 0.0127 0.0000 -0.6980 -0.0448 0.0000 -0.4294 -0.0243 0.0000 0.0000 0.0000 -0.1173 0.0000 0.0000 -0.0874 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 0.7352 -0.0235 0.0000 0.4087 -0.0096 0.0000 0.0000 0.0000 -0.0321 0.0000 0.0000 -0.0194 0.0212 2. (1.96824) BD ( 1)Al 1 -Cl 5 ( 12.06%) 0.3473*Al 1 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 -0.0010 0.4486 0.0129 0.0000 -0.0053 0.0015 0.0003 -0.5373 -0.0159 0.0002 0.6894 0.0461 0.0015 -0.0028 -0.1502 -0.0875 0.0447 ( 87.94%) 0.9378*Cl 5 s( 22.77%)p 3.39( 77.10%)d 0.01( 0.14%) 0.0000 -0.0002 0.4771 0.0078 0.0000 -0.0056 0.0000 0.0000 0.7064 0.0006 0.0000 -0.5214 0.0048 -0.0002 0.0002 -0.0310 -0.0102 0.0175 3. (1.96824) BD ( 1)Al 1 -Cl 6 ( 12.06%) 0.3473*Al 1 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 -0.0010 0.4486 0.0129 0.0000 -0.0053 0.0015 0.0003 -0.5373 -0.0159 -0.0002 -0.6894 -0.0461 0.0015 0.0028 0.1502 -0.0875 0.0447 ( 87.94%) 0.9378*Cl 6 s( 22.77%)p 3.39( 77.10%)d 0.01( 0.14%) 0.0000 -0.0002 0.4771 0.0078 0.0000 -0.0056 0.0000 0.0000 0.7064 0.0006 0.0000 0.5214 -0.0048 -0.0002 -0.0002 0.0310 -0.0102 0.0175 4. (1.96928) BD ( 1)Al 1 -Br 7 ( 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 0.0000 -0.6929 -0.0516 0.0001 0.4409 0.0303 0.0000 0.0000 0.0000 -0.1188 0.0000 0.0000 0.0826 -0.0674 ( 78.90%) 0.8882*Br 7 s( 21.65%)p 3.62( 78.35%) 0.4653 0.0010 0.7641 0.0226 -0.4461 -0.0105 0.0000 0.0000 5. (1.97671) BD ( 1)Cl 2 -Al 4 ( 82.68%) 0.9093*Cl 2 s( 28.99%)p 2.44( 70.82%)d 0.01( 0.19%) 0.0000 0.0000 0.5384 -0.0003 0.0000 0.7352 -0.0235 0.0000 0.4087 -0.0096 0.0000 0.0000 0.0000 0.0321 0.0000 0.0000 0.0194 -0.0212 ( 17.32%) 0.4162*Al 4 s( 29.95%)p 2.25( 67.41%)d 0.09( 2.63%) 0.0000 -0.0001 0.5472 -0.0127 0.0000 -0.6980 -0.0448 0.0000 -0.4294 -0.0243 0.0000 0.0000 0.0000 0.1173 0.0000 0.0000 0.0874 -0.0702 6. (1.96824) BD ( 1)Al 4 -Cl 5 ( 12.06%) 0.3473*Al 4 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 0.0010 -0.4486 -0.0129 0.0000 -0.0053 0.0015 0.0003 -0.5373 -0.0159 -0.0002 -0.6894 -0.0461 -0.0015 -0.0028 -0.1502 0.0875 -0.0447 ( 87.94%) 0.9378*Cl 5 s( 22.77%)p 3.39( 77.10%)d 0.01( 0.14%) 0.0000 0.0002 -0.4771 -0.0078 0.0000 -0.0056 0.0000 0.0000 0.7064 0.0006 0.0000 0.5214 -0.0048 0.0002 0.0002 -0.0310 0.0102 -0.0175 7. (1.96824) BD ( 1)Al 4 -Cl 6 ( 12.06%) 0.3473*Al 4 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 0.0010 -0.4486 -0.0129 0.0000 -0.0053 0.0015 0.0003 -0.5373 -0.0159 0.0002 0.6894 0.0461 -0.0015 0.0028 0.1502 0.0875 -0.0447 ( 87.94%) 0.9378*Cl 6 s( 22.77%)p 3.39( 77.10%)d 0.01( 0.14%) 0.0000 0.0002 -0.4771 -0.0078 0.0000 -0.0056 0.0000 0.0000 0.7064 0.0006 0.0000 -0.5214 0.0048 0.0002 -0.0002 0.0310 0.0102 -0.0175 8. (1.96928) BD ( 1)Al 4 -Br 8 ( 21.10%) 0.4594*Al 4 s( 29.64%)p 2.29( 67.81%)d 0.09( 2.55%) 0.0000 0.0001 -0.5444 0.0001 0.0000 -0.6929 -0.0516 0.0001 0.4409 0.0303 0.0000 0.0000 0.0000 0.1188 0.0000 0.0000 -0.0826 0.0674 ( 78.90%) 0.8882*Br 8 s( 21.65%)p 3.62( 78.35%) -0.4653 -0.0010 0.7641 0.0226 -0.4461 -0.0105 0.0000 0.0000 9. (2.00000) CR ( 1)Al 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99943) 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 0.0000 0.0000 0.0000 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0001 11. (1.99996) CR ( 3)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99992) CR ( 4)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99991) CR ( 5)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 14. (2.00000) CR ( 1)Cl 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. (1.99977) CR ( 2)Cl 2 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 -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 16. (1.99995) CR ( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 1.0000 -0.0001 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. (1.99997) CR ( 4)Cl 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. (1.99999) CR ( 5)Cl 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 0.0000 0.0000 0.0000 0.0000 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 0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99995) CR ( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 -1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99997) CR ( 4)Cl 3 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 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)Al 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. (1.99943) CR ( 2)Al 4 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0001 26. (1.99996) CR ( 3)Al 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. (1.99992) CR ( 4)Al 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. (1.99991) CR ( 5)Al 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 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. (1.99979) CR ( 2)Cl 5 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 31. (1.99999) CR ( 3)Cl 5 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 32. (1.99994) CR ( 4)Cl 5 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 33. (1.99997) CR ( 5)Cl 5 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 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. (1.99999) CR ( 3)Cl 6 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. (1.99994) 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 2 s( 70.98%)p 0.41( 29.00%)d 0.00( 0.02%) 0.0000 -0.0004 0.8425 0.0004 -0.0002 -0.4755 0.0076 -0.0001 -0.2527 0.0034 0.0000 0.0000 0.0000 -0.0095 0.0000 0.0000 -0.0060 0.0066 40. (1.93150) LP ( 2)Cl 2 s( 0.01%)p 1.00( 99.93%)d 0.00( 0.06%) 0.0000 0.0000 0.0086 -0.0007 0.0000 0.4809 0.0052 0.0000 -0.8763 -0.0096 0.0000 0.0000 0.0000 -0.0126 0.0000 0.0000 0.0215 0.0004 41. (1.92441) LP ( 3)Cl 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0117 0.0000 0.0218 0.0122 0.0000 0.0000 42. (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 0.0002 0.4755 -0.0076 0.0001 0.2527 -0.0034 0.0000 0.0000 0.0000 -0.0095 0.0000 0.0000 -0.0060 0.0066 43. (1.93150) LP ( 2)Cl 3 s( 0.01%)p 1.00( 99.93%)d 0.00( 0.06%) 0.0000 0.0000 0.0086 -0.0007 0.0000 -0.4809 -0.0052 0.0000 0.8763 0.0096 0.0000 0.0000 0.0000 -0.0126 0.0000 0.0000 0.0215 0.0004 44. (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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0117 0.0000 -0.0218 -0.0122 0.0000 0.0000 45. (1.98242) LP ( 1)Cl 5 s( 54.48%)p 0.84( 45.49%)d 0.00( 0.03%) 0.0000 -0.0002 0.7380 -0.0089 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.6745 -0.0037 0.0000 0.0000 0.0000 -0.0004 -0.0171 46. (1.95288) LP ( 2)Cl 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.9997 0.0057 0.0000 0.0079 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0231 -0.0003 0.0000 0.0000 47. (1.98242) LP ( 1)Cl 6 s( 54.48%)p 0.84( 45.49%)d 0.00( 0.03%) 0.0000 -0.0002 0.7380 -0.0089 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.6745 0.0037 0.0000 0.0000 0.0000 -0.0004 -0.0171 48. (1.95288) LP ( 2)Cl 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.9997 0.0057 0.0000 0.0079 0.0002 0.0000 0.0000 0.0000 0.0000 0.0231 0.0003 0.0000 0.0000 49. (1.97997) LP ( 1)Br 7 s( 78.30%)p 0.28( 21.70%) 0.8848 -0.0005 -0.4136 -0.0017 0.2144 0.0009 0.0000 0.0000 50. (1.92815) LP ( 2)Br 7 s( 0.04%)p99.99( 99.96%) 0.0207 0.0003 0.4946 -0.0043 0.8688 -0.0077 0.0000 0.0000 51. (1.91962) LP ( 3)Br 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4136 0.0017 -0.2144 -0.0009 0.0000 0.0000 53. (1.92815) LP ( 2)Br 8 s( 0.04%)p99.99( 99.96%) 0.0207 0.0003 -0.4946 0.0043 -0.8688 0.0077 0.0000 0.0000 54. (1.91962) LP ( 3)Br 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 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 0.0217 0.0000 -0.0074 0.0366 0.0000 0.1988 -0.4036 0.0000 0.0000 0.0000 0.0494 0.0000 0.0000 -0.8416 0.2898 56. (0.02303) RY*( 2)Al 1 s( 0.00%)p 1.00( 19.85%)d 4.04( 80.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2209 -0.3869 0.0000 0.0308 0.8947 0.0000 0.0000 57. (0.02014) RY*( 3)Al 1 s( 0.03%)p99.99( 36.64%)d99.99( 63.33%) 0.0000 0.0000 -0.0014 0.0160 0.0000 -0.1750 0.5794 0.0000 -0.0074 0.0094 0.0000 0.0000 0.0000 0.7932 0.0000 0.0000 0.0576 -0.0284 58. (0.00828) RY*( 4)Al 1 s( 0.00%)p 1.00( 1.19%)d82.83( 98.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.1092 0.0000 0.9939 0.0132 0.0000 0.0000 59. (0.00520) RY*( 5)Al 1 s( 1.93%)p33.65( 64.83%)d17.26( 33.25%) 0.0000 0.0000 0.0071 0.1386 0.0000 0.0394 0.7307 0.0000 -0.0049 -0.3358 0.0000 0.0000 0.0000 -0.5348 0.0000 0.0000 0.1952 0.0914 60. (0.00311) RY*( 6)Al 1 s( 4.59%)p10.42( 47.87%)d10.35( 47.54%) 0.0000 0.0000 0.0173 0.2136 0.0000 -0.0166 -0.3330 0.0000 0.0017 -0.6062 0.0000 0.0000 0.0000 0.2260 0.0000 0.0000 0.4563 0.4649 61. (0.00206) RY*( 7)Al 1 s( 0.00%)p 1.00( 83.47%)d 0.20( 16.53%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0240 0.9133 0.0000 -0.1055 0.3927 0.0000 0.0000 62. (0.00187) RY*( 8)Al 1 s( 8.17%)p 3.05( 24.91%)d 8.19( 66.92%) 0.0000 0.0000 -0.0222 0.2849 0.0000 -0.0032 -0.1159 0.0000 -0.0559 -0.4822 0.0000 0.0000 0.0000 0.0583 0.0000 0.0000 -0.0573 -0.8140 63. (0.00068) RY*( 9)Al 1 s( 85.28%)p 0.14( 12.35%)d 0.03( 2.37%) 0.0000 0.0000 -0.0038 0.9234 0.0000 0.0117 -0.0072 0.0000 0.0340 0.3495 0.0000 0.0000 0.0000 -0.0033 0.0000 0.0000 -0.0947 0.1213 64. (0.00027) RY*( 1)Cl 2 s( 60.57%)p 0.15( 9.08%)d 0.50( 30.35%) 0.0000 0.0000 0.0013 0.7783 0.0000 0.0129 0.1275 0.0000 -0.0109 0.2725 0.0000 0.0000 0.0000 0.3330 0.0000 0.0000 -0.4249 0.1097 65. (0.00015) RY*( 2)Cl 2 s( 7.95%)p 2.80( 22.25%)d 8.78( 69.80%) 0.0000 0.0000 -0.0082 0.2818 0.0000 -0.0290 -0.2291 0.0000 -0.0064 0.4113 0.0000 0.0000 0.0000 0.1527 0.0000 0.0000 0.7361 -0.3646 66. (0.00011) RY*( 3)Cl 2 s( 0.00%)p 1.00( 46.00%)d 1.17( 54.00%) 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 0.0000 -0.6507 -0.3414 0.0000 0.0000 67. (0.00012) RY*( 4)Cl 2 s( 1.18%)p50.42( 59.32%)d33.57( 39.50%) 0.0000 0.0000 0.0100 0.1080 0.0000 0.0266 0.7105 0.0000 0.0292 0.2946 0.0000 0.0000 0.0000 -0.5341 0.0000 0.0000 0.2403 0.2279 68. (0.00007) RY*( 5)Cl 2 s( 0.00%)p 1.00( 50.19%)d 0.99( 49.81%) 69. (0.00004) RY*( 6)Cl 2 s( 7.18%)p10.01( 71.90%)d 2.91( 20.92%) 70. (0.00001) RY*( 7)Cl 2 s( 0.00%)p 1.00( 3.87%)d24.81( 96.13%) 71. (0.00001) RY*( 8)Cl 2 s( 19.45%)p 1.26( 24.47%)d 2.88( 56.08%) 72. (0.00001) RY*( 9)Cl 2 s( 3.70%)p 3.57( 13.21%)d22.48( 83.09%) 73. (0.00027) RY*( 1)Cl 3 s( 60.57%)p 0.15( 9.08%)d 0.50( 30.35%) 0.0000 0.0000 0.0013 0.7783 0.0000 -0.0129 -0.1275 0.0000 0.0109 -0.2725 0.0000 0.0000 0.0000 0.3330 0.0000 0.0000 -0.4249 0.1097 74. (0.00015) RY*( 2)Cl 3 s( 7.95%)p 2.80( 22.25%)d 8.78( 69.80%) 0.0000 0.0000 -0.0082 0.2818 0.0000 0.0290 0.2291 0.0000 0.0064 -0.4113 0.0000 0.0000 0.0000 0.1527 0.0000 0.0000 0.7361 -0.3646 75. (0.00011) RY*( 3)Cl 3 s( 0.00%)p 1.00( 46.00%)d 1.17( 54.00%) 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 0.0000 0.6507 0.3414 0.0000 0.0000 76. (0.00012) RY*( 4)Cl 3 s( 1.18%)p50.42( 59.32%)d33.57( 39.50%) 0.0000 0.0000 0.0100 0.1080 0.0000 -0.0266 -0.7105 0.0000 -0.0292 -0.2946 0.0000 0.0000 0.0000 -0.5341 0.0000 0.0000 0.2403 0.2279 77. (0.00007) RY*( 5)Cl 3 s( 0.00%)p 1.00( 50.19%)d 0.99( 49.81%) 78. (0.00004) RY*( 6)Cl 3 s( 7.18%)p10.01( 71.90%)d 2.91( 20.92%) 79. (0.00001) RY*( 7)Cl 3 s( 0.00%)p 1.00( 3.87%)d24.81( 96.13%) 80. (0.00001) RY*( 8)Cl 3 s( 19.45%)p 1.26( 24.47%)d 2.88( 56.08%) 81. (0.00001) RY*( 9)Cl 3 s( 3.70%)p 3.57( 13.21%)d22.48( 83.09%) 82. (0.02589) RY*( 1)Al 4 s( 0.14%)p99.99( 20.38%)d99.99( 79.48%) 0.0000 0.0000 0.0299 0.0217 0.0000 0.0074 -0.0366 0.0000 -0.1988 0.4036 0.0000 0.0000 0.0000 0.0494 0.0000 0.0000 -0.8416 0.2898 83. (0.02303) RY*( 2)Al 4 s( 0.00%)p 1.00( 19.85%)d 4.04( 80.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2209 0.3869 0.0000 0.0308 0.8947 0.0000 0.0000 84. (0.02014) RY*( 3)Al 4 s( 0.03%)p99.99( 36.64%)d99.99( 63.33%) 0.0000 0.0000 -0.0014 0.0160 0.0000 0.1750 -0.5794 0.0000 0.0074 -0.0094 0.0000 0.0000 0.0000 0.7932 0.0000 0.0000 0.0576 -0.0284 85. (0.00828) RY*( 4)Al 4 s( 0.00%)p 1.00( 1.19%)d82.83( 98.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 -0.1092 0.0000 0.9939 0.0132 0.0000 0.0000 86. (0.00520) RY*( 5)Al 4 s( 1.93%)p33.65( 64.83%)d17.26( 33.25%) 0.0000 0.0000 0.0071 0.1386 0.0000 -0.0394 -0.7307 0.0000 0.0049 0.3358 0.0000 0.0000 0.0000 -0.5348 0.0000 0.0000 0.1952 0.0914 87. (0.00311) RY*( 6)Al 4 s( 4.59%)p10.42( 47.87%)d10.35( 47.54%) 0.0000 0.0000 0.0173 0.2136 0.0000 0.0166 0.3330 0.0000 -0.0017 0.6062 0.0000 0.0000 0.0000 0.2260 0.0000 0.0000 0.4563 0.4649 88. (0.00206) RY*( 7)Al 4 s( 0.00%)p 1.00( 83.47%)d 0.20( 16.53%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0240 0.9133 0.0000 0.1055 -0.3927 0.0000 0.0000 89. (0.00187) RY*( 8)Al 4 s( 8.17%)p 3.05( 24.91%)d 8.19( 66.92%) 0.0000 0.0000 -0.0222 0.2849 0.0000 0.0032 0.1159 0.0000 0.0559 0.4822 0.0000 0.0000 0.0000 0.0583 0.0000 0.0000 -0.0573 -0.8140 90. (0.00068) RY*( 9)Al 4 s( 85.28%)p 0.14( 12.35%)d 0.03( 2.37%) 0.0000 0.0000 -0.0038 0.9234 0.0000 -0.0117 0.0072 0.0000 -0.0340 -0.3495 0.0000 0.0000 0.0000 -0.0033 0.0000 0.0000 -0.0947 0.1213 91. (0.00039) RY*( 1)Cl 5 s( 0.34%)p26.70( 8.99%)d99.99( 90.68%) 0.0000 0.0000 -0.0006 0.0580 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0216 -0.2990 -0.1198 0.0000 0.0000 -0.4448 -0.8334 92. (0.00035) RY*( 2)Cl 5 s( 67.56%)p 0.22( 14.77%)d 0.26( 17.67%) 0.0000 0.0000 0.0005 0.8220 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0104 -0.3842 0.4010 0.0000 0.0000 0.0882 0.0901 93. (0.00026) RY*( 3)Cl 5 s( 0.00%)p 1.00( 9.50%)d 9.53( 90.50%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0011 -0.0134 0.0000 0.0419 -0.3050 0.0000 0.0000 0.0000 0.0000 -0.0507 0.9500 0.0000 0.0000 94. (0.00026) RY*( 4)Cl 5 s( 10.70%)p 0.32( 3.39%)d 8.03( 85.91%) 0.0000 0.0000 0.0003 0.3271 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0073 -0.1840 -0.9064 0.0000 0.0000 0.1020 0.1645 95. (0.00018) RY*( 5)Cl 5 s( 0.00%)p 1.00( 47.51%)d 1.10( 52.49%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0165 -0.0351 0.0000 -0.0076 -0.6882 0.0000 0.0000 0.0000 0.0000 0.7008 -0.1837 0.0000 0.0000 96. (0.00015) RY*( 6)Cl 5 s( 12.79%)p 2.90( 37.10%)d 3.92( 50.11%) 0.0000 0.0000 -0.0091 0.3575 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0220 0.6087 -0.0393 0.0000 0.0000 -0.6843 0.1768 97. (0.00014) RY*( 7)Cl 5 s( 0.00%)p 1.00( 43.57%)d 1.30( 56.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0156 0.1097 0.0000 0.0103 0.6506 0.0000 0.0000 0.0000 0.0000 0.7091 0.2478 0.0000 0.0000 98. (0.00005) RY*( 8)Cl 5 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) 99. (0.00002) RY*( 9)Cl 5 s( 8.61%)p 4.17( 35.87%)d 6.45( 55.52%) 100. (0.00039) RY*( 1)Cl 6 s( 0.34%)p26.70( 8.99%)d99.99( 90.68%) 0.0000 0.0000 -0.0006 0.0580 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0216 0.2990 -0.1198 0.0000 0.0000 -0.4448 -0.8334 101. (0.00035) RY*( 2)Cl 6 s( 67.56%)p 0.22( 14.77%)d 0.26( 17.67%) 0.0000 0.0000 0.0005 0.8220 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0104 0.3842 0.4010 0.0000 0.0000 0.0882 0.0901 102. (0.00026) RY*( 3)Cl 6 s( 0.00%)p 1.00( 9.50%)d 9.53( 90.50%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0011 0.0134 0.0000 -0.0419 0.3050 0.0000 0.0000 0.0000 0.0000 -0.0507 0.9500 0.0000 0.0000 103. (0.00026) RY*( 4)Cl 6 s( 10.70%)p 0.32( 3.39%)d 8.03( 85.91%) 0.0000 0.0000 0.0003 0.3271 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0073 0.1840 -0.9064 0.0000 0.0000 0.1020 0.1645 104. (0.00018) RY*( 5)Cl 6 s( 0.00%)p 1.00( 47.51%)d 1.10( 52.49%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0165 0.0351 0.0000 0.0076 0.6882 0.0000 0.0000 0.0000 0.0000 0.7008 -0.1837 0.0000 0.0000 105. (0.00015) RY*( 6)Cl 6 s( 12.79%)p 2.90( 37.10%)d 3.92( 50.11%) 0.0000 0.0000 -0.0091 0.3575 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0220 -0.6087 -0.0393 0.0000 0.0000 -0.6843 0.1768 106. (0.00014) RY*( 7)Cl 6 s( 0.00%)p 1.00( 43.57%)d 1.30( 56.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0156 0.1097 0.0000 0.0103 0.6506 0.0000 0.0000 0.0000 0.0000 -0.7091 -0.2478 0.0000 0.0000 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( 8.61%)p 4.17( 35.87%)d 6.45( 55.52%) 109. (0.00007) RY*( 1)Br 7 s( 13.30%)p 6.52( 86.70%) 110. (0.00005) RY*( 2)Br 7 s( 2.68%)p36.27( 97.32%) 111. (0.00004) RY*( 3)Br 7 s( 0.00%)p 1.00(100.00%) 112. (0.00001) RY*( 4)Br 7 s( 84.03%)p 0.19( 15.97%) 113. (0.00007) RY*( 1)Br 8 s( 13.30%)p 6.52( 86.70%) 114. (0.00005) RY*( 2)Br 8 s( 2.68%)p36.27( 97.32%) 115. (0.00004) RY*( 3)Br 8 s( 0.00%)p 1.00(100.00%) 116. (0.00001) RY*( 4)Br 8 s( 84.03%)p 0.19( 15.97%) 117. (0.07896) BD*( 1)Al 1 -Cl 3 ( 82.68%) 0.9093*Al 1 s( 29.95%)p 2.25( 67.41%)d 0.09( 2.63%) 0.0000 0.0001 -0.5472 0.0127 0.0000 -0.6980 -0.0448 0.0000 -0.4294 -0.0243 0.0000 0.0000 0.0000 -0.1173 0.0000 0.0000 -0.0874 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 0.7352 -0.0235 0.0000 0.4087 -0.0096 0.0000 0.0000 0.0000 -0.0321 0.0000 0.0000 -0.0194 0.0212 118. (0.13486) BD*( 1)Al 1 -Cl 5 ( 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 0.0000 -0.0053 0.0015 0.0003 -0.5373 -0.0159 0.0002 0.6894 0.0461 0.0015 -0.0028 -0.1502 -0.0875 0.0447 ( 12.06%) -0.3473*Cl 5 s( 22.77%)p 3.39( 77.10%)d 0.01( 0.14%) 0.0000 -0.0002 0.4771 0.0078 0.0000 -0.0056 0.0000 0.0000 0.7064 0.0006 0.0000 -0.5214 0.0048 -0.0002 0.0002 -0.0310 -0.0102 0.0175 119. (0.13486) BD*( 1)Al 1 -Cl 6 ( 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 0.0000 -0.0053 0.0015 0.0003 -0.5373 -0.0159 -0.0002 -0.6894 -0.0461 0.0015 0.0028 0.1502 -0.0875 0.0447 ( 12.06%) -0.3473*Cl 6 s( 22.77%)p 3.39( 77.10%)d 0.01( 0.14%) 0.0000 -0.0002 0.4771 0.0078 0.0000 -0.0056 0.0000 0.0000 0.7064 0.0006 0.0000 0.5214 -0.0048 -0.0002 -0.0002 0.0310 -0.0102 0.0175 120. (0.07480) BD*( 1)Al 1 -Br 7 ( 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 0.0000 -0.6929 -0.0516 0.0001 0.4409 0.0303 0.0000 0.0000 0.0000 -0.1188 0.0000 0.0000 0.0826 -0.0674 ( 21.10%) -0.4594*Br 7 s( 21.65%)p 3.62( 78.35%) 0.4653 0.0010 0.7641 0.0226 -0.4461 -0.0105 0.0000 0.0000 121. (0.07896) BD*( 1)Cl 2 -Al 4 ( 17.32%) 0.4162*Cl 2 s( 28.99%)p 2.44( 70.82%)d 0.01( 0.19%) 0.0000 0.0000 -0.5384 0.0003 0.0000 -0.7352 0.0235 0.0000 -0.4087 0.0096 0.0000 0.0000 0.0000 -0.0321 0.0000 0.0000 -0.0194 0.0212 ( 82.68%) -0.9093*Al 4 s( 29.95%)p 2.25( 67.41%)d 0.09( 2.63%) 0.0000 0.0001 -0.5472 0.0127 0.0000 0.6980 0.0448 0.0000 0.4294 0.0243 0.0000 0.0000 0.0000 -0.1173 0.0000 0.0000 -0.0874 0.0702 122. (0.13486) BD*( 1)Al 4 -Cl 5 ( 87.94%) 0.9378*Al 4 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 0.0010 -0.4486 -0.0129 0.0000 -0.0053 0.0015 0.0003 -0.5373 -0.0159 -0.0002 -0.6894 -0.0461 -0.0015 -0.0028 -0.1502 0.0875 -0.0447 ( 12.06%) -0.3473*Cl 5 s( 22.77%)p 3.39( 77.10%)d 0.01( 0.14%) 0.0000 0.0002 -0.4771 -0.0078 0.0000 -0.0056 0.0000 0.0000 0.7064 0.0006 0.0000 0.5214 -0.0048 0.0002 0.0002 -0.0310 0.0102 -0.0175 123. (0.13486) BD*( 1)Al 4 -Cl 6 ( 87.94%) 0.9378*Al 4 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 0.0010 -0.4486 -0.0129 0.0000 -0.0053 0.0015 0.0003 -0.5373 -0.0159 0.0002 0.6894 0.0461 -0.0015 0.0028 0.1502 0.0875 -0.0447 ( 12.06%) -0.3473*Cl 6 s( 22.77%)p 3.39( 77.10%)d 0.01( 0.14%) 0.0000 0.0002 -0.4771 -0.0078 0.0000 -0.0056 0.0000 0.0000 0.7064 0.0006 0.0000 -0.5214 0.0048 0.0002 -0.0002 0.0310 0.0102 -0.0175 124. (0.07480) BD*( 1)Al 4 -Br 8 ( 78.90%) 0.8882*Al 4 s( 29.64%)p 2.29( 67.81%)d 0.09( 2.55%) 0.0000 0.0001 -0.5444 0.0001 0.0000 -0.6929 -0.0516 0.0001 0.4409 0.0303 0.0000 0.0000 0.0000 0.1188 0.0000 0.0000 -0.0826 0.0674 ( 21.10%) -0.4594*Br 8 s( 21.65%)p 3.62( 78.35%) -0.4653 -0.0010 0.7641 0.0226 -0.4461 -0.0105 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Al 1 -Cl 3 90.0 28.7 90.0 31.4 2.7 -- -- -- 2. BD ( 1)Al 1 -Cl 5 44.9 270.0 36.9 269.6 8.0 126.2 90.5 8.9 3. BD ( 1)Al 1 -Cl 6 135.1 270.0 143.1 269.6 8.0 53.8 90.5 8.9 4. BD ( 1)Al 1 -Br 7 90.0 150.2 90.0 147.7 2.6 -- -- -- 5. BD ( 1)Cl 2 -Al 4 90.0 28.7 -- -- -- 90.0 211.4 2.7 6. BD ( 1)Al 4 -Cl 5 44.9 90.0 36.9 89.6 8.0 126.2 270.5 8.9 7. BD ( 1)Al 4 -Cl 6 135.1 90.0 143.1 89.6 8.0 53.8 270.5 8.9 8. BD ( 1)Al 4 -Br 8 90.0 330.2 90.0 327.7 2.6 -- -- -- 39. LP ( 1)Cl 2 -- -- 90.0 208.1 -- -- -- -- 40. LP ( 2)Cl 2 -- -- 90.0 298.8 -- -- -- -- 41. LP ( 3)Cl 2 -- -- 0.0 0.0 -- -- -- -- 42. LP ( 1)Cl 3 -- -- 90.0 28.1 -- -- -- -- 43. LP ( 2)Cl 3 -- -- 90.0 118.8 -- -- -- -- 44. LP ( 3)Cl 3 -- -- 0.0 0.0 -- -- -- -- 45. LP ( 1)Cl 5 -- -- 0.0 0.0 -- -- -- -- 46. LP ( 2)Cl 5 -- -- 90.0 0.5 -- -- -- -- 47. LP ( 1)Cl 6 -- -- 180.0 0.0 -- -- -- -- 48. LP ( 2)Cl 6 -- -- 90.0 0.5 -- -- -- -- 50. LP ( 2)Br 7 -- -- 90.0 60.3 -- -- -- -- 51. LP ( 3)Br 7 -- -- 0.0 0.0 -- -- -- -- 53. LP ( 2)Br 8 -- -- 90.0 240.3 -- -- -- -- 54. LP ( 3)Br 8 -- -- 0.0 0.0 -- -- -- -- 118. BD*( 1)Al 1 -Cl 5 44.9 270.0 36.9 269.6 8.0 126.2 90.5 8.9 119. BD*( 1)Al 1 -Cl 6 135.1 270.0 143.1 269.6 8.0 53.8 90.5 8.9 122. BD*( 1)Al 4 -Cl 5 44.9 90.0 36.9 89.6 8.0 126.2 270.5 8.9 123. BD*( 1)Al 4 -Cl 6 135.1 90.0 143.1 89.6 8.0 53.8 270.5 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 3 / 57. RY*( 3)Al 1 0.90 1.10 0.028 1. BD ( 1)Al 1 -Cl 3 /118. BD*( 1)Al 1 -Cl 5 1.75 0.75 0.033 1. BD ( 1)Al 1 -Cl 3 /119. BD*( 1)Al 1 -Cl 6 1.75 0.75 0.033 1. BD ( 1)Al 1 -Cl 3 /120. BD*( 1)Al 1 -Br 7 0.91 0.84 0.025 2. BD ( 1)Al 1 -Cl 5 / 56. RY*( 2)Al 1 0.54 1.06 0.021 2. BD ( 1)Al 1 -Cl 5 / 88. RY*( 7)Al 4 0.53 0.88 0.019 2. BD ( 1)Al 1 -Cl 5 /117. BD*( 1)Al 1 -Cl 3 1.13 0.78 0.027 2. BD ( 1)Al 1 -Cl 5 /119. BD*( 1)Al 1 -Cl 6 2.86 0.70 0.041 2. BD ( 1)Al 1 -Cl 5 /120. BD*( 1)Al 1 -Br 7 1.23 0.79 0.028 2. BD ( 1)Al 1 -Cl 5 /121. BD*( 1)Cl 2 -Al 4 0.51 0.78 0.018 2. BD ( 1)Al 1 -Cl 5 /122. BD*( 1)Al 4 -Cl 5 0.89 0.70 0.023 2. BD ( 1)Al 1 -Cl 5 /123. BD*( 1)Al 4 -Cl 6 2.33 0.70 0.037 2. BD ( 1)Al 1 -Cl 5 /124. BD*( 1)Al 4 -Br 8 0.81 0.79 0.023 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 / 88. RY*( 7)Al 4 0.53 0.88 0.019 3. BD ( 1)Al 1 -Cl 6 /117. BD*( 1)Al 1 -Cl 3 1.13 0.78 0.027 3. BD ( 1)Al 1 -Cl 6 /118. BD*( 1)Al 1 -Cl 5 2.86 0.70 0.041 3. BD ( 1)Al 1 -Cl 6 /120. BD*( 1)Al 1 -Br 7 1.23 0.79 0.028 3. BD ( 1)Al 1 -Cl 6 /121. BD*( 1)Cl 2 -Al 4 0.51 0.78 0.018 3. BD ( 1)Al 1 -Cl 6 /122. BD*( 1)Al 4 -Cl 5 2.33 0.70 0.037 3. BD ( 1)Al 1 -Cl 6 /123. BD*( 1)Al 4 -Cl 6 0.89 0.70 0.023 3. BD ( 1)Al 1 -Cl 6 /124. BD*( 1)Al 4 -Br 8 0.81 0.79 0.023 4. BD ( 1)Al 1 -Br 7 /117. BD*( 1)Al 1 -Cl 3 1.85 0.66 0.032 4. BD ( 1)Al 1 -Br 7 /118. BD*( 1)Al 1 -Cl 5 2.72 0.58 0.036 4. BD ( 1)Al 1 -Br 7 /119. BD*( 1)Al 1 -Cl 6 2.72 0.58 0.036 5. BD ( 1)Cl 2 -Al 4 / 84. RY*( 3)Al 4 0.90 1.10 0.028 5. BD ( 1)Cl 2 -Al 4 /122. BD*( 1)Al 4 -Cl 5 1.75 0.75 0.033 5. BD ( 1)Cl 2 -Al 4 /123. BD*( 1)Al 4 -Cl 6 1.75 0.75 0.033 5. BD ( 1)Cl 2 -Al 4 /124. BD*( 1)Al 4 -Br 8 0.91 0.84 0.025 6. BD ( 1)Al 4 -Cl 5 / 61. RY*( 7)Al 1 0.53 0.88 0.019 6. BD ( 1)Al 4 -Cl 5 / 83. RY*( 2)Al 4 0.54 1.06 0.021 6. BD ( 1)Al 4 -Cl 5 /117. BD*( 1)Al 1 -Cl 3 0.51 0.78 0.018 6. BD ( 1)Al 4 -Cl 5 /118. BD*( 1)Al 1 -Cl 5 0.89 0.70 0.023 6. BD ( 1)Al 4 -Cl 5 /119. BD*( 1)Al 1 -Cl 6 2.33 0.70 0.037 6. BD ( 1)Al 4 -Cl 5 /120. BD*( 1)Al 1 -Br 7 0.81 0.79 0.023 6. BD ( 1)Al 4 -Cl 5 /121. BD*( 1)Cl 2 -Al 4 1.13 0.78 0.027 6. BD ( 1)Al 4 -Cl 5 /123. BD*( 1)Al 4 -Cl 6 2.86 0.70 0.041 6. BD ( 1)Al 4 -Cl 5 /124. BD*( 1)Al 4 -Br 8 1.23 0.79 0.028 7. BD ( 1)Al 4 -Cl 6 / 61. RY*( 7)Al 1 0.53 0.88 0.019 7. BD ( 1)Al 4 -Cl 6 / 83. RY*( 2)Al 4 0.54 1.06 0.021 7. BD ( 1)Al 4 -Cl 6 /117. BD*( 1)Al 1 -Cl 3 0.51 0.78 0.018 7. BD ( 1)Al 4 -Cl 6 /118. BD*( 1)Al 1 -Cl 5 2.33 0.70 0.037 7. BD ( 1)Al 4 -Cl 6 /119. BD*( 1)Al 1 -Cl 6 0.89 0.70 0.023 7. BD ( 1)Al 4 -Cl 6 /120. BD*( 1)Al 1 -Br 7 0.81 0.79 0.023 7. BD ( 1)Al 4 -Cl 6 /121. BD*( 1)Cl 2 -Al 4 1.13 0.78 0.027 7. BD ( 1)Al 4 -Cl 6 /122. BD*( 1)Al 4 -Cl 5 2.86 0.70 0.041 7. BD ( 1)Al 4 -Cl 6 /124. BD*( 1)Al 4 -Br 8 1.23 0.79 0.028 8. BD ( 1)Al 4 -Br 8 /121. BD*( 1)Cl 2 -Al 4 1.85 0.66 0.032 8. BD ( 1)Al 4 -Br 8 /122. BD*( 1)Al 4 -Cl 5 2.72 0.58 0.036 8. BD ( 1)Al 4 -Br 8 /123. BD*( 1)Al 4 -Cl 6 2.72 0.58 0.036 10. CR ( 2)Al 1 /122. BD*( 1)Al 4 -Cl 5 0.94 4.80 0.062 10. CR ( 2)Al 1 /123. BD*( 1)Al 4 -Cl 6 0.94 4.80 0.062 15. CR ( 2)Cl 2 / 82. RY*( 1)Al 4 0.54 10.17 0.066 15. CR ( 2)Cl 2 / 84. RY*( 3)Al 4 2.00 10.16 0.128 15. CR ( 2)Cl 2 / 87. RY*( 6)Al 4 0.66 10.07 0.073 20. CR ( 2)Cl 3 / 55. RY*( 1)Al 1 0.54 10.17 0.066 20. CR ( 2)Cl 3 / 57. RY*( 3)Al 1 2.00 10.16 0.128 20. CR ( 2)Cl 3 / 60. RY*( 6)Al 1 0.66 10.07 0.073 25. CR ( 2)Al 4 /118. BD*( 1)Al 1 -Cl 5 0.94 4.80 0.062 25. CR ( 2)Al 4 /119. BD*( 1)Al 1 -Cl 6 0.94 4.80 0.062 30. CR ( 2)Cl 5 / 55. RY*( 1)Al 1 0.51 10.44 0.065 30. CR ( 2)Cl 5 / 56. RY*( 2)Al 1 0.73 10.45 0.079 30. CR ( 2)Cl 5 / 82. RY*( 1)Al 4 0.51 10.44 0.065 30. CR ( 2)Cl 5 / 83. RY*( 2)Al 4 0.73 10.45 0.079 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 / 82. RY*( 1)Al 4 0.51 10.44 0.065 35. CR ( 2)Cl 6 / 83. RY*( 2)Al 4 0.73 10.45 0.079 39. LP ( 1)Cl 2 / 82. RY*( 1)Al 4 0.60 1.28 0.025 39. LP ( 1)Cl 2 / 84. RY*( 3)Al 4 2.50 1.26 0.050 39. LP ( 1)Cl 2 / 87. RY*( 6)Al 4 0.92 1.17 0.029 39. LP ( 1)Cl 2 /124. BD*( 1)Al 4 -Br 8 1.23 1.00 0.032 40. LP ( 2)Cl 2 / 82. RY*( 1)Al 4 2.50 0.73 0.038 40. LP ( 2)Cl 2 / 84. RY*( 3)Al 4 0.72 0.72 0.020 40. LP ( 2)Cl 2 /113. RY*( 1)Br 8 0.65 4.04 0.047 40. LP ( 2)Cl 2 /116. RY*( 4)Br 8 0.82 16.06 0.104 40. LP ( 2)Cl 2 /122. BD*( 1)Al 4 -Cl 5 3.14 0.37 0.031 40. LP ( 2)Cl 2 /123. BD*( 1)Al 4 -Cl 6 3.14 0.37 0.031 40. LP ( 2)Cl 2 /124. BD*( 1)Al 4 -Br 8 7.38 0.45 0.052 41. LP ( 3)Cl 2 / 83. RY*( 2)Al 4 1.30 0.73 0.028 41. LP ( 3)Cl 2 / 85. RY*( 4)Al 4 1.92 0.75 0.034 41. LP ( 3)Cl 2 /122. BD*( 1)Al 4 -Cl 5 6.24 0.37 0.044 41. LP ( 3)Cl 2 /123. BD*( 1)Al 4 -Cl 6 6.24 0.37 0.044 42. LP ( 1)Cl 3 / 55. RY*( 1)Al 1 0.60 1.28 0.025 42. LP ( 1)Cl 3 / 57. RY*( 3)Al 1 2.50 1.26 0.050 42. LP ( 1)Cl 3 / 60. RY*( 6)Al 1 0.92 1.17 0.029 42. LP ( 1)Cl 3 /120. BD*( 1)Al 1 -Br 7 1.23 1.00 0.032 43. LP ( 2)Cl 3 / 55. RY*( 1)Al 1 2.50 0.73 0.038 43. LP ( 2)Cl 3 / 57. RY*( 3)Al 1 0.72 0.72 0.020 43. LP ( 2)Cl 3 /109. RY*( 1)Br 7 0.65 4.04 0.047 43. LP ( 2)Cl 3 /112. RY*( 4)Br 7 0.82 16.06 0.104 43. LP ( 2)Cl 3 /118. BD*( 1)Al 1 -Cl 5 3.14 0.37 0.031 43. LP ( 2)Cl 3 /119. BD*( 1)Al 1 -Cl 6 3.14 0.37 0.031 43. LP ( 2)Cl 3 /120. BD*( 1)Al 1 -Br 7 7.38 0.45 0.052 44. LP ( 3)Cl 3 / 56. RY*( 2)Al 1 1.30 0.73 0.028 44. LP ( 3)Cl 3 / 58. RY*( 4)Al 1 1.92 0.75 0.034 44. LP ( 3)Cl 3 /118. BD*( 1)Al 1 -Cl 5 6.24 0.37 0.044 44. LP ( 3)Cl 3 /119. BD*( 1)Al 1 -Cl 6 6.24 0.37 0.044 45. LP ( 1)Cl 5 / 55. RY*( 1)Al 1 0.54 1.19 0.023 45. LP ( 1)Cl 5 / 56. RY*( 2)Al 1 1.00 1.20 0.031 45. LP ( 1)Cl 5 / 82. RY*( 1)Al 4 0.54 1.19 0.023 45. LP ( 1)Cl 5 / 83. RY*( 2)Al 4 1.00 1.20 0.031 46. LP ( 2)Cl 5 /117. BD*( 1)Al 1 -Cl 3 2.94 0.51 0.035 46. LP ( 2)Cl 5 /120. BD*( 1)Al 1 -Br 7 3.14 0.51 0.036 46. LP ( 2)Cl 5 /121. BD*( 1)Cl 2 -Al 4 2.94 0.51 0.035 46. LP ( 2)Cl 5 /124. BD*( 1)Al 4 -Br 8 3.14 0.51 0.036 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 / 82. RY*( 1)Al 4 0.54 1.19 0.023 47. LP ( 1)Cl 6 / 83. RY*( 2)Al 4 1.00 1.20 0.031 48. LP ( 2)Cl 6 /117. BD*( 1)Al 1 -Cl 3 2.94 0.51 0.035 48. LP ( 2)Cl 6 /120. BD*( 1)Al 1 -Br 7 3.14 0.51 0.036 48. LP ( 2)Cl 6 /121. BD*( 1)Cl 2 -Al 4 2.94 0.51 0.035 48. LP ( 2)Cl 6 /124. BD*( 1)Al 4 -Br 8 3.14 0.51 0.036 49. LP ( 1)Br 7 / 55. RY*( 1)Al 1 0.59 1.01 0.022 49. LP ( 1)Br 7 / 57. RY*( 3)Al 1 1.42 1.00 0.034 49. LP ( 1)Br 7 / 59. RY*( 5)Al 1 1.51 0.97 0.034 49. LP ( 1)Br 7 /109. RY*( 1)Br 7 0.66 4.33 0.048 49. LP ( 1)Br 7 /112. RY*( 4)Br 7 0.86 16.35 0.106 49. LP ( 1)Br 7 /117. BD*( 1)Al 1 -Cl 3 0.90 0.73 0.023 50. LP ( 2)Br 7 / 55. RY*( 1)Al 1 1.56 0.70 0.030 50. LP ( 2)Br 7 / 60. RY*( 6)Al 1 0.57 0.59 0.017 50. LP ( 2)Br 7 /117. BD*( 1)Al 1 -Cl 3 6.03 0.42 0.045 50. LP ( 2)Br 7 /118. BD*( 1)Al 1 -Cl 5 2.81 0.34 0.028 50. LP ( 2)Br 7 /119. BD*( 1)Al 1 -Cl 6 2.81 0.34 0.028 51. LP ( 3)Br 7 / 56. RY*( 2)Al 1 0.97 0.70 0.024 51. LP ( 3)Br 7 / 58. RY*( 4)Al 1 1.25 0.71 0.027 51. LP ( 3)Br 7 /118. BD*( 1)Al 1 -Cl 5 5.96 0.34 0.041 51. LP ( 3)Br 7 /119. BD*( 1)Al 1 -Cl 6 5.96 0.34 0.041 52. LP ( 1)Br 8 / 82. RY*( 1)Al 4 0.59 1.01 0.022 52. LP ( 1)Br 8 / 84. RY*( 3)Al 4 1.42 1.00 0.034 52. LP ( 1)Br 8 / 86. RY*( 5)Al 4 1.51 0.97 0.034 52. LP ( 1)Br 8 /113. RY*( 1)Br 8 0.66 4.33 0.048 52. LP ( 1)Br 8 /116. RY*( 4)Br 8 0.86 16.35 0.106 52. LP ( 1)Br 8 /121. BD*( 1)Cl 2 -Al 4 0.90 0.73 0.023 53. LP ( 2)Br 8 / 82. RY*( 1)Al 4 1.56 0.70 0.030 53. LP ( 2)Br 8 / 87. RY*( 6)Al 4 0.57 0.59 0.017 53. LP ( 2)Br 8 /121. BD*( 1)Cl 2 -Al 4 6.03 0.42 0.045 53. LP ( 2)Br 8 /122. BD*( 1)Al 4 -Cl 5 2.81 0.34 0.028 53. LP ( 2)Br 8 /123. BD*( 1)Al 4 -Cl 6 2.81 0.34 0.028 54. LP ( 3)Br 8 / 83. RY*( 2)Al 4 0.97 0.70 0.024 54. LP ( 3)Br 8 / 85. RY*( 4)Al 4 1.25 0.71 0.027 54. LP ( 3)Br 8 /122. BD*( 1)Al 4 -Cl 5 5.96 0.34 0.041 54. LP ( 3)Br 8 /123. BD*( 1)Al 4 -Cl 6 5.96 0.34 0.041 118. BD*( 1)Al 1 -Cl 5 / 55. RY*( 1)Al 1 1.29 0.36 0.068 118. BD*( 1)Al 1 -Cl 5 / 56. RY*( 2)Al 1 3.20 0.37 0.109 118. BD*( 1)Al 1 -Cl 5 / 93. RY*( 3)Cl 5 0.65 1.01 0.088 118. BD*( 1)Al 1 -Cl 5 /117. BD*( 1)Al 1 -Cl 3 1.83 0.08 0.034 118. BD*( 1)Al 1 -Cl 5 /120. BD*( 1)Al 1 -Br 7 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 3.20 0.37 0.109 119. BD*( 1)Al 1 -Cl 6 /102. RY*( 3)Cl 6 0.65 1.01 0.088 119. BD*( 1)Al 1 -Cl 6 /117. BD*( 1)Al 1 -Cl 3 1.83 0.08 0.034 119. BD*( 1)Al 1 -Cl 6 /120. BD*( 1)Al 1 -Br 7 2.79 0.09 0.043 122. BD*( 1)Al 4 -Cl 5 / 82. RY*( 1)Al 4 1.29 0.36 0.068 122. BD*( 1)Al 4 -Cl 5 / 83. RY*( 2)Al 4 3.20 0.37 0.109 122. BD*( 1)Al 4 -Cl 5 / 93. RY*( 3)Cl 5 0.65 1.01 0.088 122. BD*( 1)Al 4 -Cl 5 /121. BD*( 1)Cl 2 -Al 4 1.83 0.08 0.034 122. BD*( 1)Al 4 -Cl 5 /124. BD*( 1)Al 4 -Br 8 2.79 0.09 0.043 123. BD*( 1)Al 4 -Cl 6 / 82. RY*( 1)Al 4 1.29 0.36 0.068 123. BD*( 1)Al 4 -Cl 6 / 83. RY*( 2)Al 4 3.20 0.37 0.109 123. BD*( 1)Al 4 -Cl 6 /102. RY*( 3)Cl 6 0.65 1.01 0.088 123. BD*( 1)Al 4 -Cl 6 /121. BD*( 1)Cl 2 -Al 4 1.83 0.08 0.034 123. BD*( 1)Al 4 -Cl 6 /124. BD*( 1)Al 4 -Br 8 2.79 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 3 1.97671 -0.72695 118(g),119(g),120(g),57(g) 2. BD ( 1)Al 1 -Cl 5 1.96824 -0.67352 119(g),123(v),120(g),117(g) 122(g),124(v),56(g),88(v) 121(v) 3. BD ( 1)Al 1 -Cl 6 1.96824 -0.67352 118(g),122(v),120(g),117(g) 123(g),124(v),56(g),88(v) 121(v) 4. BD ( 1)Al 1 -Br 7 1.96928 -0.55259 118(g),119(g),117(g) 5. BD ( 1)Cl 2 -Al 4 1.97671 -0.72695 122(g),123(g),124(g),84(g) 6. BD ( 1)Al 4 -Cl 5 1.96824 -0.67352 123(g),119(v),124(g),121(g) 118(g),120(v),83(g),61(v) 117(v) 7. BD ( 1)Al 4 -Cl 6 1.96824 -0.67352 122(g),118(v),124(g),121(g) 119(g),120(v),83(g),61(v) 117(v) 8. BD ( 1)Al 4 -Br 8 1.96928 -0.55259 122(g),123(g),121(g) 9. CR ( 1)Al 1 2.00000 -55.60922 10. CR ( 2)Al 1 1.99943 -4.77077 122(v),123(v) 11. CR ( 3)Al 1 1.99996 -2.79909 12. CR ( 4)Al 1 1.99992 -2.80164 13. CR ( 5)Al 1 1.99991 -2.80332 14. CR ( 1)Cl 2 2.00000 -100.87474 15. CR ( 2)Cl 2 1.99977 -9.78150 84(v),87(v),82(v) 16. CR ( 3)Cl 2 1.99995 -7.22521 17. CR ( 4)Cl 2 1.99997 -7.22289 18. CR ( 5)Cl 2 1.99999 -7.22207 19. CR ( 1)Cl 3 2.00000 -100.87474 20. CR ( 2)Cl 3 1.99977 -9.78150 57(v),60(v),55(v) 21. CR ( 3)Cl 3 1.99995 -7.22521 22. CR ( 4)Cl 3 1.99997 -7.22289 23. CR ( 5)Cl 3 1.99999 -7.22207 24. CR ( 1)Al 4 2.00000 -55.60922 25. CR ( 2)Al 4 1.99943 -4.77077 118(v),119(v) 26. CR ( 3)Al 4 1.99996 -2.79909 27. CR ( 4)Al 4 1.99992 -2.80164 28. CR ( 5)Al 4 1.99991 -2.80332 29. CR ( 1)Cl 5 2.00000 -100.72241 30. CR ( 2)Cl 5 1.99979 -10.05786 56(v),83(v),55(v),82(v) 31. CR ( 3)Cl 5 1.99999 -7.27667 32. CR ( 4)Cl 5 1.99994 -7.28054 33. CR ( 5)Cl 5 1.99997 -7.27989 34. CR ( 1)Cl 6 2.00000 -100.72241 35. CR ( 2)Cl 6 1.99979 -10.05786 56(v),83(v),55(v),82(v) 36. CR ( 3)Cl 6 1.99999 -7.27667 37. CR ( 4)Cl 6 1.99994 -7.28054 38. CR ( 5)Cl 6 1.99997 -7.27989 39. LP ( 1)Cl 2 1.98350 -0.89060 84(v),124(v),87(v),82(v) 40. LP ( 2)Cl 2 1.93150 -0.34147 124(v),122(v),123(v),82(v) 116(r),84(v),113(r) 41. LP ( 3)Cl 2 1.92441 -0.34351 122(v),123(v),85(v),83(v) 42. LP ( 1)Cl 3 1.98350 -0.89060 57(v),120(v),60(v),55(v) 43. LP ( 2)Cl 3 1.93150 -0.34147 120(v),118(v),119(v),55(v) 112(r),57(v),109(r) 44. LP ( 3)Cl 3 1.92441 -0.34351 118(v),119(v),58(v),56(v) 45. LP ( 1)Cl 5 1.98242 -0.80897 56(v),83(v),55(v),82(v) 46. LP ( 2)Cl 5 1.95288 -0.39715 120(v),124(v),117(v),121(v) 47. LP ( 1)Cl 6 1.98242 -0.80897 56(v),83(v),55(v),82(v) 48. LP ( 2)Cl 6 1.95288 -0.39715 120(v),124(v),117(v),121(v) 49. LP ( 1)Br 7 1.97997 -0.62594 59(v),57(v),117(v),112(g) 109(g),55(v) 50. LP ( 2)Br 7 1.92815 -0.31076 117(v),118(v),119(v),55(v) 60(v) 51. LP ( 3)Br 7 1.91962 -0.31209 118(v),119(v),58(v),56(v) 52. LP ( 1)Br 8 1.97997 -0.62594 86(v),84(v),121(v),116(g) 113(g),82(v) 53. LP ( 2)Br 8 1.92815 -0.31076 121(v),122(v),123(v),82(v) 87(v) 54. LP ( 3)Br 8 1.91962 -0.31209 122(v),123(v),85(v),83(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 0.37423 58. RY*( 4)Al 1 0.00828 0.40267 59. RY*( 5)Al 1 0.00520 0.34097 60. RY*( 6)Al 1 0.00311 0.28400 61. RY*( 7)Al 1 0.00206 0.20989 62. RY*( 8)Al 1 0.00187 0.36958 63. RY*( 9)Al 1 0.00068 0.19471 64. RY*( 1)Cl 2 0.00027 0.79693 65. RY*( 2)Cl 2 0.00015 0.89378 66. RY*( 3)Cl 2 0.00011 0.64783 67. RY*( 4)Cl 2 0.00012 0.57359 68. RY*( 5)Cl 2 0.00007 0.75551 69. RY*( 6)Cl 2 0.00004 0.71869 70. RY*( 7)Cl 2 0.00001 0.84350 71. RY*( 8)Cl 2 0.00001 0.75052 72. RY*( 9)Cl 2 0.00001 0.80513 73. RY*( 1)Cl 3 0.00027 0.79693 74. RY*( 2)Cl 3 0.00015 0.89378 75. RY*( 3)Cl 3 0.00011 0.64783 76. RY*( 4)Cl 3 0.00012 0.57359 77. RY*( 5)Cl 3 0.00007 0.75551 78. RY*( 6)Cl 3 0.00004 0.71869 79. RY*( 7)Cl 3 0.00001 0.84350 80. RY*( 8)Cl 3 0.00001 0.75052 81. RY*( 9)Cl 3 0.00001 0.80513 82. RY*( 1)Al 4 0.02589 0.38568 83. RY*( 2)Al 4 0.02303 0.39091 84. RY*( 3)Al 4 0.02014 0.37423 85. RY*( 4)Al 4 0.00828 0.40267 86. RY*( 5)Al 4 0.00520 0.34097 87. RY*( 6)Al 4 0.00311 0.28400 88. RY*( 7)Al 4 0.00206 0.20989 89. RY*( 8)Al 4 0.00187 0.36958 90. RY*( 9)Al 4 0.00068 0.19471 91. RY*( 1)Cl 5 0.00039 0.75271 92. RY*( 2)Cl 5 0.00035 0.76791 93. RY*( 3)Cl 5 0.00026 1.03307 94. RY*( 4)Cl 5 0.00026 0.80498 95. RY*( 5)Cl 5 0.00018 0.69485 96. RY*( 6)Cl 5 0.00015 0.63284 97. RY*( 7)Cl 5 0.00014 0.67213 98. RY*( 8)Cl 5 0.00005 0.52111 99. RY*( 9)Cl 5 0.00002 0.77074 100. RY*( 1)Cl 6 0.00039 0.75271 101. RY*( 2)Cl 6 0.00035 0.76791 102. RY*( 3)Cl 6 0.00026 1.03307 103. RY*( 4)Cl 6 0.00026 0.80498 104. RY*( 5)Cl 6 0.00018 0.69485 105. RY*( 6)Cl 6 0.00015 0.63284 106. RY*( 7)Cl 6 0.00014 0.67213 107. RY*( 8)Cl 6 0.00005 0.52111 108. RY*( 9)Cl 6 0.00002 0.77074 109. RY*( 1)Br 7 0.00007 3.69910 110. RY*( 2)Br 7 0.00005 0.80203 111. RY*( 3)Br 7 0.00004 0.55469 112. RY*( 4)Br 7 0.00001 15.72119 113. RY*( 1)Br 8 0.00007 3.69910 114. RY*( 2)Br 8 0.00005 0.80203 115. RY*( 3)Br 8 0.00004 0.55469 116. RY*( 4)Br 8 0.00001 15.72119 117. BD*( 1)Al 1 -Cl 3 0.07896 0.10884 118. BD*( 1)Al 1 -Cl 5 0.13486 0.02588 119(g),123(v),122(g),56(g) 120(g),117(g),55(g),93(g) 119. BD*( 1)Al 1 -Cl 6 0.13486 0.02588 118(g),123(g),122(v),56(g) 120(g),117(g),55(g),102(g) 120. BD*( 1)Al 1 -Br 7 0.07480 0.11262 121. BD*( 1)Cl 2 -Al 4 0.07896 0.10884 122. BD*( 1)Al 4 -Cl 5 0.13486 0.02588 118(g),123(g),119(v),83(g) 124(g),121(g),82(g),93(g) 123. BD*( 1)Al 4 -Cl 6 0.13486 0.02588 119(g),118(v),122(g),83(g) 124(g),121(g),82(g),102(g) 124. BD*( 1)Al 4 -Br 8 0.07480 0.11262 ------------------------------- Total Lewis 162.96702 ( 99.3701%) Valence non-Lewis 0.84696 ( 0.5164%) Rydberg non-Lewis 0.18603 ( 0.1134%) ------------------------------- Total unit 1 164.00000 (100.0000%) Charge unit 1 0.00000 4 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=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.2179 -2.5716 0.0028 0.0031 0.0038 0.6119 Low frequencies --- 17.7000 48.9940 72.9499 Diagonal vibrational polarizability: 75.0749528 98.5753258 41.2849651 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 BU AU AG Frequencies -- 17.7000 48.9940 72.9498 Red. masses -- 43.7709 46.9504 52.1434 Frc consts -- 0.0081 0.0664 0.1635 IR Inten -- 0.4805 0.0705 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 0.08 0.11 0.00 0.00 0.00 0.16 0.21 -0.12 0.00 2 17 -0.11 0.46 0.00 0.00 0.00 0.55 -0.33 0.35 0.00 3 17 -0.11 0.46 0.00 0.00 0.00 0.55 0.33 -0.35 0.00 4 13 0.08 0.11 0.00 0.00 0.00 0.16 -0.21 0.12 0.00 5 17 0.37 0.11 0.00 0.00 0.00 0.17 0.00 0.00 0.07 6 17 0.37 0.11 0.00 0.00 0.00 0.17 0.00 0.00 -0.07 7 35 -0.14 -0.29 0.00 0.00 0.00 -0.38 0.04 -0.45 0.00 8 35 -0.14 -0.29 0.00 0.00 0.00 -0.38 -0.04 0.45 0.00 4 5 6 AG BG AU Frequencies -- 104.9475 109.6196 117.1650 Red. masses -- 39.5879 36.5420 34.7011 Frc consts -- 0.2569 0.2587 0.2807 IR Inten -- 0.0000 0.0000 8.6763 Atom AN X Y Z X Y Z X Y Z 1 13 -0.29 -0.06 0.00 0.00 0.00 0.11 0.00 0.00 -0.33 2 17 0.00 0.59 0.00 0.00 0.00 -0.22 0.00 0.00 0.41 3 17 0.00 -0.59 0.00 0.00 0.00 0.22 0.00 0.00 0.41 4 13 0.29 0.06 0.00 0.00 0.00 -0.11 0.00 0.00 -0.33 5 17 0.00 0.00 0.04 0.64 -0.10 0.00 0.00 0.00 -0.45 6 17 0.00 0.00 -0.04 -0.64 0.10 0.00 0.00 0.00 -0.45 7 35 -0.22 0.15 0.00 0.00 0.00 -0.14 0.00 0.00 0.13 8 35 0.22 -0.15 0.00 0.00 0.00 0.14 0.00 0.00 0.13 7 8 9 BU BG BU Frequencies -- 119.6668 157.3744 159.6700 Red. masses -- 37.6907 31.2986 39.3923 Frc consts -- 0.3180 0.4567 0.5917 IR Inten -- 12.7669 0.0000 6.3109 Atom AN X Y Z X Y Z X Y Z 1 13 0.08 0.30 0.00 0.00 0.00 -0.52 -0.18 -0.04 0.00 2 17 0.42 -0.28 0.00 0.00 0.00 -0.27 -0.06 -0.29 0.00 3 17 0.42 -0.28 0.00 0.00 0.00 0.27 -0.06 -0.29 0.00 4 13 0.08 0.30 0.00 0.00 0.00 0.52 -0.18 -0.04 0.00 5 17 -0.06 0.32 0.00 0.07 0.37 0.00 0.56 -0.07 0.00 6 17 -0.06 0.32 0.00 -0.07 -0.37 0.00 0.56 -0.07 0.00 7 35 -0.18 -0.12 0.00 0.00 0.00 0.09 -0.16 0.17 0.00 8 35 -0.18 -0.12 0.00 0.00 0.00 -0.09 -0.16 0.17 0.00 10 11 12 AG BG BU Frequencies -- 191.6845 263.9923 280.1766 Red. masses -- 36.5318 31.0088 37.8800 Frc consts -- 0.7909 1.2733 1.7520 IR Inten -- 0.0000 0.0000 28.7399 Atom AN X Y Z X Y Z X Y Z 1 13 0.16 0.40 0.00 0.00 0.00 -0.50 -0.18 -0.11 0.00 2 17 -0.43 -0.10 0.00 0.00 0.00 0.04 -0.32 -0.21 0.00 3 17 0.43 0.10 0.00 0.00 0.00 -0.04 -0.32 -0.21 0.00 4 13 -0.16 -0.40 0.00 0.00 0.00 0.50 -0.18 -0.11 0.00 5 17 0.00 0.00 -0.27 0.00 -0.50 0.00 0.06 0.51 0.00 6 17 0.00 0.00 0.27 0.00 0.50 0.00 0.06 0.51 0.00 7 35 -0.22 0.05 0.00 0.00 0.00 -0.01 0.18 -0.10 0.00 8 35 0.22 -0.05 0.00 0.00 0.00 0.01 0.18 -0.10 0.00 13 14 15 AG AU BU Frequencies -- 308.0138 413.2924 421.3459 Red. masses -- 36.4778 29.3577 30.1835 Frc consts -- 2.0390 2.9545 3.1572 IR Inten -- 0.0000 149.0692 438.6616 Atom AN X Y Z X Y Z X Y Z 1 13 0.14 -0.05 0.00 0.00 0.00 0.59 -0.22 0.60 0.00 2 17 -0.20 -0.14 0.00 0.00 0.00 -0.04 -0.13 -0.09 0.00 3 17 0.20 0.14 0.00 0.00 0.00 -0.04 -0.13 -0.09 0.00 4 13 -0.14 0.05 0.00 0.00 0.00 0.59 -0.22 0.60 0.00 5 17 0.00 0.00 0.63 0.00 0.00 -0.38 0.02 -0.21 0.00 6 17 0.00 0.00 -0.63 0.00 0.00 -0.38 0.02 -0.21 0.00 7 35 -0.12 0.08 0.00 0.00 0.00 -0.02 0.12 -0.07 0.00 8 35 0.12 -0.08 0.00 0.00 0.00 -0.02 0.12 -0.07 0.00 16 17 18 AG AG BU Frequencies -- 459.4224 574.2328 579.0446 Red. masses -- 29.6297 29.3884 29.3558 Frc consts -- 3.6847 5.7096 5.7992 IR Inten -- 0.0000 0.0000 316.1815 Atom AN X Y Z X Y Z X Y Z 1 13 -0.27 0.60 0.00 0.57 0.21 0.00 0.60 0.14 0.00 2 17 0.07 0.06 0.00 0.32 0.17 0.00 -0.31 -0.16 0.00 3 17 -0.07 -0.06 0.00 -0.32 -0.17 0.00 -0.31 -0.16 0.00 4 13 0.27 -0.60 0.00 -0.57 -0.21 0.00 0.60 0.14 0.00 5 17 0.00 0.00 0.19 0.00 0.00 0.03 -0.02 -0.01 0.00 6 17 0.00 0.00 -0.19 0.00 0.00 -0.03 -0.02 -0.01 0.00 7 35 0.12 -0.07 0.00 -0.05 0.02 0.00 -0.06 0.03 0.00 8 35 -0.12 0.07 0.00 0.05 -0.02 0.00 -0.06 0.03 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 13 and mass 26.98154 Atom 2 has atomic number 17 and mass 34.96885 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 13 and mass 26.98154 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 -- 2893.359017970.697789541.37245 X -0.39884 0.91702 0.00000 Y 0.91702 0.39884 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02994 0.01087 0.00908 Rotational constants (GHZ): 0.62375 0.22642 0.18915 Zero-point vibrational energy 26313.6 (Joules/Mol) 6.28910 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 25.47 70.49 104.96 151.00 157.72 (Kelvin) 168.57 172.17 226.43 229.73 275.79 379.83 403.11 443.16 594.63 606.22 661.01 826.19 833.12 Zero-point correction= 0.010022 (Hartree/Particle) Thermal correction to Energy= 0.022568 Thermal correction to Enthalpy= 0.023512 Thermal correction to Gibbs Free Energy= -0.033493 Sum of electronic and zero-point Energies= -2352.406266 Sum of electronic and thermal Energies= -2352.393720 Sum of electronic and thermal Enthalpies= -2352.392776 Sum of electronic and thermal Free Energies= -2352.449781 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.162 36.761 119.978 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 32.376 Vibrational 12.384 30.800 44.136 Vibration 1 0.593 1.986 6.877 Vibration 2 0.595 1.978 4.858 Vibration 3 0.599 1.967 4.072 Vibration 4 0.605 1.945 3.360 Vibration 5 0.606 1.942 3.276 Vibration 6 0.608 1.935 3.147 Vibration 7 0.609 1.933 3.106 Vibration 8 0.621 1.894 2.581 Vibration 9 0.622 1.892 2.554 Vibration 10 0.634 1.851 2.211 Vibration 11 0.671 1.739 1.635 Vibration 12 0.680 1.710 1.533 Vibration 13 0.698 1.658 1.373 Vibration 14 0.777 1.441 0.915 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 0.254534D+16 15.405745 35.473040 Total V=0 0.103678D+21 20.015685 46.087818 Vib (Bot) 0.369834D+01 0.568006 1.307883 Vib (Bot) 1 0.117041D+02 1.068337 2.459936 Vib (Bot) 2 0.421976D+01 0.625288 1.439778 Vib (Bot) 3 0.282603D+01 0.451177 1.038874 Vib (Bot) 4 0.195361D+01 0.290839 0.669681 Vib (Bot) 5 0.186854D+01 0.271502 0.625156 Vib (Bot) 6 0.174532D+01 0.241875 0.556937 Vib (Bot) 7 0.170785D+01 0.232450 0.535237 Vib (Bot) 8 0.128565D+01 0.109121 0.251261 Vib (Bot) 9 0.126628D+01 0.102528 0.236080 Vib (Bot) 10 0.104347D+01 0.018480 0.042553 Vib (Bot) 11 0.734294D+00 -0.134130 -0.308846 Vib (Bot) 12 0.686153D+00 -0.163579 -0.376655 Vib (Bot) 13 0.614617D+00 -0.211396 -0.486757 Vib (Bot) 14 0.427023D+00 -0.369549 -0.850917 Vib (Bot) 15 0.416306D+00 -0.380588 -0.876336 Vib (Bot) 16 0.370398D+00 -0.431331 -0.993176 Vib (Bot) 17 0.266898D+00 -0.573655 -1.320890 Vib (Bot) 18 0.263413D+00 -0.579363 -1.334032 Vib (V=0) 0.150642D+06 5.177946 11.922662 Vib (V=0) 1 0.122147D+02 1.086884 2.502644 Vib (V=0) 2 0.474928D+01 0.676628 1.557993 Vib (V=0) 3 0.336992D+01 0.527620 1.214890 Vib (V=0) 4 0.251658D+01 0.400811 0.922902 Vib (V=0) 5 0.243428D+01 0.386370 0.889651 Vib (V=0) 6 0.231553D+01 0.364650 0.839637 Vib (V=0) 7 0.227954D+01 0.357847 0.823973 Vib (V=0) 8 0.187945D+01 0.274031 0.630979 Vib (V=0) 9 0.186142D+01 0.269843 0.621337 Vib (V=0) 10 0.165708D+01 0.219343 0.505056 Vib (V=0) 11 0.138836D+01 0.142503 0.328125 Vib (V=0) 12 0.134900D+01 0.130013 0.299366 Vib (V=0) 13 0.129231D+01 0.111366 0.256430 Vib (V=0) 14 0.115753D+01 0.063533 0.146290 Vib (V=0) 15 0.115062D+01 0.060933 0.140304 Vib (V=0) 16 0.112225D+01 0.050090 0.115336 Vib (V=0) 17 0.106678D+01 0.028073 0.064640 Vib (V=0) 18 0.106514D+01 0.027408 0.063109 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.265504D+07 6.424071 14.791971 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000008420 0.000013346 0.000000000 2 17 -0.000006766 -0.000001483 0.000000000 3 17 0.000006766 0.000001483 0.000000000 4 13 0.000008420 -0.000013346 0.000000000 5 17 0.000000000 0.000000000 -0.000010621 6 17 0.000000000 0.000000000 0.000010621 7 35 0.000005464 0.000007505 0.000000000 8 35 -0.000005464 -0.000007505 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013346 RMS 0.000006429 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 --- 0.00056 0.00475 0.01078 0.01699 0.01727 Eigenvalues --- 0.01922 0.02246 0.02990 0.03871 0.05387 Eigenvalues --- 0.08366 0.11766 0.13778 0.19270 0.23298 Eigenvalues --- 0.26930 0.38055 0.38867 Angle between quadratic step and forces= 49.19 degrees. ClnCor: largest displacement from symmetrization is 2.03D-10 for atom 8. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.71D-20 for atom 4. TrRot= 0.000000 0.000000 0.000000 0.000008 0.000000 0.000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 -0.00001 0.00000 -0.00014 -0.00019 -0.00019 Y1 3.06643 0.00001 0.00000 0.00034 0.00034 3.06678 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 -3.46924 -0.00001 0.00000 0.00014 0.00022 -3.46903 Y2 -4.96893 0.00000 0.00000 -0.00040 -0.00045 -4.96939 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 3.46924 0.00001 0.00000 -0.00014 -0.00022 3.46903 Y3 4.96893 0.00000 0.00000 0.00040 0.00045 4.96939 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 0.00000 0.00001 0.00000 0.00014 0.00019 0.00019 Y4 -3.06643 -0.00001 0.00000 -0.00034 -0.00034 -3.06678 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z5 3.07509 -0.00001 0.00000 -0.00025 -0.00025 3.07483 X6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z6 -3.07509 0.00001 0.00000 0.00025 0.00025 -3.07483 X7 -3.73168 0.00001 0.00000 0.00015 0.00007 -3.73161 Y7 5.19975 0.00001 0.00000 0.00082 0.00077 5.20051 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 3.73168 -0.00001 0.00000 -0.00015 -0.00007 3.73161 Y8 -5.19975 -0.00001 0.00000 -0.00082 -0.00077 -5.20051 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000766 0.001800 YES RMS Displacement 0.000298 0.001200 YES Predicted change in Energy=-1.334516D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-108|Freq|RB3LYP|Gen|Al2Br2Cl4|CH1516|17-May -2018|0||# freq b3lyp/gen pop=nbo geom=connectivity gfinput pseudo=rea d||isma_freq and MOs||0,1|Al,0.,1.622686,0.|Cl,-1.835845,-2.629446,0.| Cl,1.835845,2.629446,0.|Al,0.,-1.622686,0.|Cl,0.,0.,1.627266|Cl,0.,0., -1.627266|Br,-1.974719,2.751587,0.|Br,1.974719,-2.751587,0.||Version=E M64W-G09RevD.01|State=1-AG|HF=-2352.4162881|RMSD=4.469e-009|RMSF=6.429 e-006|ZeroPoint=0.0100223|Thermal=0.0225679|Dipole=0.,0.,0.|DipoleDeri v=1.8906378,-0.0233435,0.,-0.0699033,2.273785,0.,0.,0.,1.3037206,-0.84 56732,-0.3144184,0.,-0.2240583,-0.584621,0.,0.,0.,-0.3121541,-0.845673 1,-0.3144184,0.,-0.2240583,-0.584621,0.,0.,0.,-0.3121541,1.8906378,-0. 0233435,0.,-0.0699033,2.2737851,0.,0.,0.,1.3037206,-0.3137569,0.034364 6,0.,0.071511,-1.15127,0.,0.,0.,-0.7021571,-0.3137569,0.0343646,0.,0.0 71511,-1.1512699,0.,0.,0.,-0.702157,-0.7312078,0.3033973,0.,0.2224506, -0.5378941,0.,0.,0.,-0.2894095,-0.7312078,0.3033973,0.,0.2224506,-0.53 78941,0.,0.,0.,-0.2894095|Polar=118.8376612,-9.4835935,117.5766655,0., 0.,78.1684291|PG=C02H [C2(Cl1.Cl1),SGH(Al2Br2Cl2)]|NImag=0||0.23875134 ,0.01225752,0.15623351,0.,0.,0.07919144,-0.00154278,0.00260011,0.,0.13 454552,-0.00000800,0.00315763,0.,0.06923407,0.04929699,0.,0.,-0.004611 05,0.,0.,0.00794645,-0.12591394,-0.06116535,0.,-0.00004232,-0.00056285 ,0.,0.13454552,-0.06237517,-0.04354289,0.,-0.00056285,-0.00066227,0.,0 .06923407,0.04929699,0.,0.,-0.00906846,0.,0.,0.00068798,0.,0.,0.007946 45,0.00561637,0.00014600,0.,-0.12591394,-0.06237517,0.,-0.00154278,-0. 00000800,0.,0.23875134,0.00014600,-0.02304121,0.,-0.06116535,-0.043542 89,0.,0.00260011,0.00315763,0.,0.01225752,0.15623351,0.,0.,0.03628243, 0.,0.,-0.00906846,0.,0.,-0.00461105,0.,0.,0.07919144,-0.00936817,0.000 24719,-0.00009911,-0.00046252,-0.00438294,-0.00290064,-0.00046252,-0.0 0438294,0.00290064,-0.00936817,0.00024719,0.00009911,0.01672367,0.0001 8520,-0.02973735,0.01434661,-0.00404788,-0.00485599,-0.00540199,-0.004 04788,-0.00485599,0.00540199,0.00018520,-0.02973735,-0.01434661,0.0004 6460,0.07019213,0.00003043,0.02452489,-0.04489949,-0.00077143,-0.00237 568,0.00102745,0.00077143,0.00237568,0.00102745,-0.00003043,-0.0245248 9,-0.04489949,0.,0.,0.10657216,-0.00936817,0.00024719,0.00009911,-0.00 046251,-0.00438294,0.00290064,-0.00046251,-0.00438294,-0.00290064,-0.0 0936817,0.00024719,-0.00009911,0.00387249,-0.00001581,0.,0.01672367,0. 00018520,-0.02973735,-0.01434661,-0.00404788,-0.00485599,0.00540199,-0 .00404788,-0.00485599,-0.00540199,0.00018520,-0.02973735,0.01434661,-0 .00001581,0.00774605,0.,0.00046460,0.07019213,-0.00003043,-0.02452489, -0.04489949,0.00077143,0.00237568,0.00102745,-0.00077143,-0.00237568,0 .00102745,0.00003043,0.02452489,-0.04489949,0.,0.,-0.02065887,0.,0.,0. 10657216,-0.09692032,0.04810287,0.,0.00093126,0.00048917,0.,-0.0070527 1,0.00198866,0.,-0.00125432,-0.00243554,0.,-0.00046739,0.00363829,-0.0 0060687,-0.00046739,0.00363829,0.00060687,0.10534954,0.04960217,-0.036 06903,0.,-0.00044666,-0.00058764,0.,-0.00156357,0.00205015,0.,0.000007 09,0.00273669,0.,0.00391135,-0.00437575,0.00200880,0.00391135,-0.00437 575,-0.00200880,-0.05588477,0.04114726,0.,0.,-0.00800104,0.,0.,0.00047 799,0.,0.,0.00251218,0.,0.,-0.00399435,-0.00258235,0.00483581,0.000915 40,0.00258235,-0.00483581,0.00091540,0.,0.,0.00663849,-0.00125432,-0.0 0243554,0.,-0.00705271,0.00198866,0.,0.00093126,0.00048917,0.,-0.09692 032,0.04810287,0.,-0.00046739,0.00363829,0.00060687,-0.00046739,0.0036 3829,-0.00060687,-0.00011868,0.00046305,0.,0.10534954,0.00000709,0.002 73669,0.,-0.00156357,0.00205015,0.,-0.00044666,-0.00058764,0.,0.049602 17,-0.03606903,0.,0.00391135,-0.00437575,-0.00200880,0.00391135,-0.004 37575,0.00200880,0.00046305,-0.00052593,0.,-0.05588477,0.04114726,0.,0 .,-0.00399435,0.,0.,0.00251218,0.,0.,0.00047799,0.,0.,-0.00800104,0.00 258235,-0.00483581,0.00091540,-0.00258235,0.00483581,0.00091540,0.,0., 0.00053593,0.,0.,0.00663849||0.00000842,-0.00001335,0.,0.00000677,0.00 000148,0.,-0.00000677,-0.00000148,0.,-0.00000842,0.00001335,0.,0.,0.,0 .00001062,0.,0.,-0.00001062,-0.00000546,-0.00000750,0.,0.00000546,0.00 000750,0.|||@ QED = W**5 (WHICH WAS WHAT WE WANTED) Job cpu time: 0 days 0 hours 0 minutes 42.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 17 16:07:14 2018.