Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/83979/Gau-20608.inp" -scrdir="/home/scan-user-1/run/83979/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 20609. 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: ES64L-G09RevD.01 24-Apr-2013 21-Nov-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5801144.cx1b/rwf ----------------------------------------------------------------- # rb3lyp/gen pop=(nbo,full) geom=connectivity pseudo=read gfinput ----------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,74=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; --------------------- opt-br-up-down energy --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0.94633 -1.31852 0. Al -0.9459 1.31834 0. Br 0.00051 3.38686 0. Br -0.00143 -3.38627 0. Cl -3.02436 1.06612 0. Cl 0.00051 0.00014 1.62741 Cl 0.00051 0.00014 -1.62741 Cl 3.02491 -1.06749 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.946330 -1.318518 0.000000 2 13 0 -0.945904 1.318341 0.000000 3 35 0 0.000511 3.386862 0.000000 4 35 0 -0.001430 -3.386272 0.000000 5 17 0 -3.024364 1.066122 0.000000 6 17 0 0.000511 0.000143 1.627410 7 17 0 0.000511 0.000143 -1.627410 8 17 0 3.024907 -1.067487 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245547 0.000000 3 Br 4.799497 2.274748 0.000000 4 Br 2.274610 4.798480 6.773133 0.000000 5 Cl 4.631730 2.093707 3.812572 5.381630 0.000000 6 Cl 2.298239 2.298219 3.757436 3.757162 3.596477 7 Cl 2.298239 2.298219 3.757436 3.757162 3.596477 8 Cl 2.093680 4.632442 5.384068 3.812542 6.414512 6 7 8 6 Cl 0.000000 7 Cl 3.254820 0.000000 8 Cl 3.596563 3.596563 0.000000 Stoichiometry Al2Br2Cl4 Framework group CS[SG(Al2Br2Cl2),X(Cl2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.946330 -1.318518 0.000000 2 13 0 -0.945904 1.318341 0.000000 3 35 0 0.000511 3.386862 0.000000 4 35 0 -0.001430 -3.386272 0.000000 5 17 0 -3.024364 1.066122 0.000000 6 17 0 0.000511 0.000143 1.627410 7 17 0 0.000511 0.000143 -1.627410 8 17 0 3.024907 -1.067487 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6236271 0.2264455 0.1891585 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 4 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 17 No pseudopotential on this center. 8 17 No pseudopotential on this center. ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 4 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 87 symmetry adapted cartesian basis functions of A' symmetry. There are 43 symmetry adapted cartesian basis functions of A" symmetry. There are 82 symmetry adapted basis functions of A' symmetry. There are 42 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 823.9348067535 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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. 2 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= 7.62D-03 NBF= 82 42 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 82 42 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 (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 of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=45328820. 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) = -2352.41631610 A.U. after 12 cycles NFock= 12 Conv=0.64D-08 -V/T= 2.0097 ********************************************************************** 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 -- -101.59181-101.59179-101.53725-101.53724 -56.16347 Alpha occ. eigenvalues -- -56.16346 -9.52754 -9.52748 -9.47102 -9.47100 Alpha occ. eigenvalues -- -7.28551 -7.28549 -7.28463 -7.28462 -7.28120 Alpha occ. eigenvalues -- -7.28117 -7.23064 -7.23063 -7.22598 -7.22596 Alpha occ. eigenvalues -- -7.22576 -7.22575 -4.25131 -4.25130 -2.80530 Alpha occ. eigenvalues -- -2.80530 -2.80451 -2.80448 -2.80280 -2.80279 Alpha occ. eigenvalues -- -0.91063 -0.88774 -0.83731 -0.83557 -0.78030 Alpha occ. eigenvalues -- -0.77929 -0.51121 -0.50844 -0.46391 -0.43349 Alpha occ. eigenvalues -- -0.42999 -0.41234 -0.40894 -0.40139 -0.38860 Alpha occ. eigenvalues -- -0.37178 -0.35667 -0.35274 -0.34934 -0.34827 Alpha occ. eigenvalues -- -0.32583 -0.32052 -0.32036 -0.31844 Alpha virt. eigenvalues -- -0.06385 -0.04770 -0.03206 0.01407 0.01977 Alpha virt. eigenvalues -- 0.02805 0.03041 0.05050 0.08435 0.11545 Alpha virt. eigenvalues -- 0.13243 0.14620 0.15187 0.16966 0.18323 Alpha virt. eigenvalues -- 0.19610 0.27903 0.32940 0.33019 0.33245 Alpha virt. eigenvalues -- 0.33677 0.35196 0.37261 0.37425 0.37832 Alpha virt. eigenvalues -- 0.41237 0.43372 0.44139 0.47423 0.47872 Alpha virt. eigenvalues -- 0.49367 0.52525 0.53265 0.53313 0.53581 Alpha virt. eigenvalues -- 0.54348 0.55210 0.55376 0.58853 0.61789 Alpha virt. eigenvalues -- 0.61942 0.63474 0.63956 0.64573 0.64674 Alpha virt. eigenvalues -- 0.67044 0.68869 0.74327 0.79835 0.80542 Alpha virt. eigenvalues -- 0.81852 0.84458 0.84681 0.84804 0.85496 Alpha virt. eigenvalues -- 0.85650 0.86736 0.89812 0.95096 0.95466 Alpha virt. eigenvalues -- 0.96894 0.97992 1.05152 1.06562 1.09200 Alpha virt. eigenvalues -- 1.14459 1.25526 1.25849 19.29840 19.41017 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.59181-101.59179-101.53725-101.53724 -56.16347 1 1 Al 1S -0.00001 0.00000 0.00000 0.00000 0.61664 2 2S 0.00005 0.00000 0.00002 -0.00003 0.00680 3 2PX -0.00002 0.00000 -0.00002 0.00001 -0.00002 4 2PY 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0.00000 0.00000 124 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 121 5D+1 0.00117 122 5D-1 0.00000 0.00003 123 5D+2 0.00000 0.00000 0.00184 124 5D-2 0.00000 0.00000 0.00000 0.00121 Gross orbital populations: 1 1 1 Al 1S 1.99969 2 2S 1.99530 3 2PX 1.98806 4 2PY 1.98756 5 2PZ 1.98714 6 3S 0.83722 7 3PX 0.48156 8 3PY 0.46501 9 3PZ 0.33153 10 4S -0.06846 11 4PX 0.04508 12 4PY 0.05380 13 4PZ 0.06870 14 5D 0 0.04077 15 5D+1 0.05970 16 5D-1 0.06475 17 5D+2 0.08538 18 5D-2 0.08437 19 2 Al 1S 1.99969 20 2S 1.99530 21 2PX 1.98806 22 2PY 1.98756 23 2PZ 1.98714 24 3S 0.83721 25 3PX 0.48146 26 3PY 0.46507 27 3PZ 0.33152 28 4S -0.06841 29 4PX 0.04515 30 4PY 0.05373 31 4PZ 0.06870 32 5D 0 0.04077 33 5D+1 0.05971 34 5D-1 0.06474 35 5D+2 0.08538 36 5D-2 0.08434 37 3 Br 1S 0.48107 38 2S 1.47918 39 3PX 0.95346 40 3PY 0.84769 41 3PZ 0.96790 42 4PX 0.84905 43 4PY 0.65393 44 4PZ 0.91759 45 4 Br 1S 0.48107 46 2S 1.47918 47 3PX 0.95338 48 3PY 0.84780 49 3PZ 0.96790 50 4PX 0.84887 51 4PY 0.65405 52 4PZ 0.91757 53 5 Cl 1S 1.99965 54 2S 1.99704 55 2PX 1.98992 56 2PY 1.99158 57 2PZ 1.99163 58 3S 1.40947 59 3PX 1.11639 60 3PY 1.26797 61 3PZ 1.25882 62 4S 0.52488 63 4PX 0.37498 64 4PY 0.61502 65 4PZ 0.63509 66 5D 0 0.00176 67 5D+1 0.00210 68 5D-1 0.00005 69 5D+2 0.00515 70 5D-2 0.00235 71 6 Cl 1S 1.99964 72 2S 1.99720 73 2PX 1.99128 74 2PY 1.99067 75 2PZ 1.99077 76 3S 1.41452 77 3PX 1.26163 78 3PY 1.21381 79 3PZ 1.20443 80 4S 0.52865 81 4PX 0.56285 82 4PY 0.50998 83 4PZ 0.47997 84 5D 0 0.00321 85 5D+1 0.00349 86 5D-1 0.00533 87 5D+2 0.00078 88 5D-2 0.00094 89 7 Cl 1S 1.99964 90 2S 1.99720 91 2PX 1.99128 92 2PY 1.99067 93 2PZ 1.99077 94 3S 1.41452 95 3PX 1.26163 96 3PY 1.21381 97 3PZ 1.20443 98 4S 0.52865 99 4PX 0.56285 100 4PY 0.50998 101 4PZ 0.47997 102 5D 0 0.00321 103 5D+1 0.00349 104 5D-1 0.00533 105 5D+2 0.00078 106 5D-2 0.00094 107 8 Cl 1S 1.99965 108 2S 1.99704 109 2PX 1.98992 110 2PY 1.99158 111 2PZ 1.99163 112 3S 1.40947 113 3PX 1.11638 114 3PY 1.26799 115 3PZ 1.25882 116 4S 0.52487 117 4PX 0.37494 118 4PY 0.61504 119 4PZ 0.63509 120 5D 0 0.00176 121 5D+1 0.00210 122 5D-1 0.00005 123 5D+2 0.00515 124 5D-2 0.00235 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.291243 -0.044286 -0.001684 0.448376 -0.004649 0.199118 2 Al -0.044286 11.291246 0.448346 -0.001674 0.419927 0.199114 3 Br -0.001684 0.448346 6.756565 -0.000003 -0.017318 -0.018019 4 Br 0.448376 -0.001674 -0.000003 6.756482 0.000002 -0.018029 5 Cl -0.004649 0.419927 -0.017318 0.000002 16.822894 -0.018498 6 Cl 0.199118 0.199114 -0.018019 -0.018029 -0.018498 16.883979 7 Cl 0.199118 0.199114 -0.018019 -0.018029 -0.018498 -0.050007 8 Cl 0.419941 -0.004649 0.000002 -0.017318 -0.000003 -0.018494 7 8 1 Al 0.199118 0.419941 2 Al 0.199114 -0.004649 3 Br -0.018019 0.000002 4 Br -0.018029 -0.017318 5 Cl -0.018498 -0.000003 6 Cl -0.050007 -0.018494 7 Cl 16.883979 -0.018494 8 Cl -0.018494 16.822841 Mulliken charges: 1 1 Al 0.492824 2 Al 0.492863 3 Br -0.149869 4 Br -0.149806 5 Cl -0.183855 6 Cl -0.159164 7 Cl -0.159164 8 Cl -0.183826 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.492824 2 Al 0.492863 3 Br -0.149869 4 Br -0.149806 5 Cl -0.183855 6 Cl -0.159164 7 Cl -0.159164 8 Cl -0.183826 Electronic spatial extent (au): = 2637.0477 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0013 Y= -0.0003 Z= 0.0000 Tot= 0.0013 Quadrupole moment (field-independent basis, Debye-Ang): XX= -114.8523 YY= -116.6782 ZZ= -102.9078 XY= 0.8453 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3729 YY= -5.1988 ZZ= 8.5716 XY= 0.8453 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0354 YYY= 0.0055 ZZZ= 0.0000 XYY= -0.0094 XXY= 0.0088 XXZ= 0.0000 XZZ= -0.0092 YZZ= 0.0054 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1718.9608 YYYY= -2782.1171 ZZZZ= -521.4500 XXXY= 371.1333 XXXZ= 0.0000 YYYX= 363.3566 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -735.8046 XXZZ= -364.0361 YYZZ= -530.6708 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 103.7647 N-N= 8.239348067535D+02 E-N=-7.231297548709D+03 KE= 2.329924364056D+03 Symmetry A' KE= 1.735906744106D+03 Symmetry A" KE= 5.940176199503D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.591810 137.057719 2 O -101.591789 137.060766 3 O -101.537252 137.060313 4 O -101.537239 137.060774 5 O -56.163475 79.221846 6 O -56.163456 79.224103 7 O -9.527537 21.697825 8 O -9.527481 21.705349 9 O -9.471018 21.704410 10 O -9.470995 21.706501 11 O -7.285510 20.529866 12 O -7.285495 20.532904 13 O -7.284629 20.537376 14 O -7.284622 20.540020 15 O -7.281199 20.542524 16 O -7.281168 20.547701 17 O -7.230640 20.535372 18 O -7.230627 20.535401 19 O -7.225976 20.546585 20 O -7.225963 20.546670 21 O -7.225762 20.544429 22 O -7.225747 20.545232 23 O -4.251315 10.834702 24 O -4.251299 10.838064 25 O -2.805303 9.814136 26 O -2.805300 9.814084 27 O -2.804513 9.805544 28 O -2.804480 9.805811 29 O -2.802801 9.804086 30 O -2.802791 9.805567 31 O -0.910632 2.878639 32 O -0.887739 3.150146 33 O -0.837314 3.022842 34 O -0.835574 3.070366 35 O -0.780297 0.524422 36 O -0.779286 0.532347 37 O -0.511211 1.854067 38 O -0.508437 2.053885 39 O -0.463906 2.082115 40 O -0.433489 1.941595 41 O -0.429991 1.976721 42 O -0.412343 2.468719 43 O -0.408937 2.056691 44 O -0.401392 2.255056 45 O -0.388597 1.283987 46 O -0.371781 1.568373 47 O -0.356667 2.125581 48 O -0.352741 1.983474 49 O -0.349343 2.056206 50 O -0.348273 2.295642 51 O -0.325831 0.731375 52 O -0.320516 0.794606 53 O -0.320360 0.849695 54 O -0.318444 0.899951 55 V -0.063854 1.935295 56 V -0.047698 2.318930 57 V -0.032061 1.323947 58 V 0.014068 1.011530 59 V 0.019770 1.490651 60 V 0.028046 1.484508 61 V 0.030408 1.265587 62 V 0.050505 1.089442 63 V 0.084350 1.048890 64 V 0.115449 1.120578 65 V 0.132433 1.262390 66 V 0.146199 1.227051 67 V 0.151866 1.472728 68 V 0.169659 1.450724 69 V 0.183235 1.456735 70 V 0.196104 0.994377 71 V 0.279033 1.479844 72 V 0.329401 1.758197 73 V 0.330190 2.238199 74 V 0.332449 1.668284 75 V 0.336773 1.487593 76 V 0.351961 1.518690 77 V 0.372606 1.271915 78 V 0.374253 1.341175 79 V 0.378318 2.008649 80 V 0.412375 2.011105 81 V 0.433721 1.719010 82 V 0.441389 1.611731 83 V 0.474233 2.240805 84 V 0.478716 2.155191 85 V 0.493666 2.501037 86 V 0.525248 1.691018 87 V 0.532651 2.208918 88 V 0.533129 2.742121 89 V 0.535812 1.855072 90 V 0.543482 2.415605 91 V 0.552098 2.532495 92 V 0.553762 2.902305 93 V 0.588531 1.639231 94 V 0.617891 2.013996 95 V 0.619424 2.106393 96 V 0.634737 3.032225 97 V 0.639556 2.268630 98 V 0.645731 2.182307 99 V 0.646739 1.888750 100 V 0.670444 3.285979 101 V 0.688691 2.780765 102 V 0.743266 2.605137 103 V 0.798351 2.667681 104 V 0.805418 2.650472 105 V 0.818515 2.694621 106 V 0.844582 2.685772 107 V 0.846807 2.638293 108 V 0.848039 2.656915 109 V 0.854960 2.642680 110 V 0.856499 2.640596 111 V 0.867362 2.667628 112 V 0.898118 2.660237 113 V 0.950961 2.669334 114 V 0.954662 2.688967 115 V 0.968940 2.734352 116 V 0.979921 2.694645 117 V 1.051516 3.076208 118 V 1.065618 3.291951 119 V 1.091996 2.864047 120 V 1.144590 2.931066 121 V 1.255255 3.174525 122 V 1.258487 3.168180 123 V 19.298400 4.376359 124 V 19.410168 4.380338 Total kinetic energy from orbitals= 2.329924364056D+03 ******************************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: opt-br-up-down energy Storage needed: 46708 in NPA, 61958 in NBO (1703935600 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 -4.77039 3 Al 1 S Val( 3S) 0.63383 -0.22835 4 Al 1 S Ryd( 4S) 0.00112 0.18511 5 Al 1 px Cor( 2p) 1.99995 -2.79961 6 Al 1 px Val( 3p) 0.33249 -0.03376 7 Al 1 px Ryd( 4p) 0.00730 0.19254 8 Al 1 py Cor( 2p) 1.99994 -2.80112 9 Al 1 py Val( 3p) 0.34485 -0.01015 10 Al 1 py Ryd( 4p) 0.00794 0.21861 11 Al 1 pz Cor( 2p) 1.99992 -2.80335 12 Al 1 pz Val( 3p) 0.29870 -0.06806 13 Al 1 pz Ryd( 4p) 0.00415 0.14225 14 Al 1 dxy Ryd( 3d) 0.01556 0.46805 15 Al 1 dxz Ryd( 3d) 0.00964 0.44089 16 Al 1 dyz Ryd( 3d) 0.00977 0.46637 17 Al 1 dx2y2 Ryd( 3d) 0.01394 0.51157 18 Al 1 dz2 Ryd( 3d) 0.00509 0.46663 19 Al 2 S Cor( 1S) 2.00000 -55.60923 20 Al 2 S Cor( 2S) 1.99944 -4.77038 21 Al 2 S Val( 3S) 0.63385 -0.22835 22 Al 2 S Ryd( 4S) 0.00112 0.18504 23 Al 2 px Cor( 2p) 1.99995 -2.79961 24 Al 2 px Val( 3p) 0.33244 -0.03381 25 Al 2 px Ryd( 4p) 0.00729 0.19248 26 Al 2 py Cor( 2p) 1.99994 -2.80112 27 Al 2 py Val( 3p) 0.34487 -0.01014 28 Al 2 py Ryd( 4p) 0.00794 0.21871 29 Al 2 pz Cor( 2p) 1.99992 -2.80336 30 Al 2 pz Val( 3p) 0.29869 -0.06805 31 Al 2 pz Ryd( 4p) 0.00415 0.14226 32 Al 2 dxy Ryd( 3d) 0.01555 0.46802 33 Al 2 dxz Ryd( 3d) 0.00964 0.44094 34 Al 2 dyz Ryd( 3d) 0.00977 0.46634 35 Al 2 dx2y2 Ryd( 3d) 0.01394 0.51159 36 Al 2 dz2 Ryd( 3d) 0.00509 0.46662 37 Br 3 S Val( 4S) 1.89092 -0.71011 38 Br 3 S Ryd( 5S) 0.00002 19.04908 39 Br 3 px Val( 4p) 1.88351 -0.31406 40 Br 3 px Ryd( 5p) 0.00039 0.58035 41 Br 3 py Val( 4p) 1.70209 -0.32733 42 Br 3 py Ryd( 5p) 0.00084 0.59600 43 Br 3 pz Val( 4p) 1.91946 -0.31194 44 Br 3 pz Ryd( 5p) 0.00023 0.55460 45 Br 4 S Val( 4S) 1.89090 -0.71011 46 Br 4 S Ryd( 5S) 0.00002 19.04939 47 Br 4 px Val( 4p) 1.88335 -0.31408 48 Br 4 px Ryd( 5p) 0.00039 0.58031 49 Br 4 py Val( 4p) 1.70226 -0.32733 50 Br 4 py Ryd( 5p) 0.00084 0.59601 51 Br 4 pz Val( 4p) 1.91944 -0.31195 52 Br 4 pz Ryd( 5p) 0.00023 0.55459 53 Cl 5 S Cor( 1S) 2.00000 -100.87468 54 Cl 5 S Cor( 2S) 1.99977 -9.78045 55 Cl 5 S Val( 3S) 1.88586 -1.09766 56 Cl 5 S Ryd( 4S) 0.00018 0.68558 57 Cl 5 px Cor( 2p) 1.99994 -7.22625 58 Cl 5 px Val( 3p) 1.74352 -0.37612 59 Cl 5 px Ryd( 4p) 0.00122 0.49160 60 Cl 5 py Cor( 2p) 1.99998 -7.22191 61 Cl 5 py Val( 3p) 1.92766 -0.34174 62 Cl 5 py Ryd( 4p) 0.00035 0.55417 63 Cl 5 pz Cor( 2p) 1.99999 -7.22209 64 Cl 5 pz Val( 3p) 1.92294 -0.34333 65 Cl 5 pz Ryd( 4p) 0.00035 0.50879 66 Cl 5 dxy Ryd( 3d) 0.00141 0.89720 67 Cl 5 dxz Ryd( 3d) 0.00128 0.88573 68 Cl 5 dyz Ryd( 3d) 0.00003 0.85215 69 Cl 5 dx2y2 Ryd( 3d) 0.00248 1.00667 70 Cl 5 dz2 Ryd( 3d) 0.00084 0.90600 71 Cl 6 S Cor( 1S) 2.00000 -100.72227 72 Cl 6 S Cor( 2S) 1.99979 -10.05687 73 Cl 6 S Val( 3S) 1.86632 -1.13328 74 Cl 6 S Ryd( 4S) 0.00066 0.70258 75 Cl 6 px Cor( 2p) 1.99997 -7.27792 76 Cl 6 px Val( 3p) 1.88935 -0.40332 77 Cl 6 px Ryd( 4p) 0.00014 0.55302 78 Cl 6 py Cor( 2p) 1.99995 -7.27925 79 Cl 6 py Val( 3p) 1.82650 -0.40901 80 Cl 6 py Ryd( 4p) 0.00014 0.59934 81 Cl 6 pz Cor( 2p) 1.99997 -7.27987 82 Cl 6 pz Val( 3p) 1.84077 -0.42390 83 Cl 6 pz Ryd( 4p) 0.00024 0.52246 84 Cl 6 dxy Ryd( 3d) 0.00045 0.85526 85 Cl 6 dxz Ryd( 3d) 0.00196 0.86077 86 Cl 6 dyz Ryd( 3d) 0.00271 0.90923 87 Cl 6 dx2y2 Ryd( 3d) 0.00031 0.81490 88 Cl 6 dz2 Ryd( 3d) 0.00193 0.83365 89 Cl 7 S Cor( 1S) 2.00000 -100.72227 90 Cl 7 S Cor( 2S) 1.99979 -10.05687 91 Cl 7 S Val( 3S) 1.86632 -1.13328 92 Cl 7 S Ryd( 4S) 0.00066 0.70258 93 Cl 7 px Cor( 2p) 1.99997 -7.27792 94 Cl 7 px Val( 3p) 1.88935 -0.40332 95 Cl 7 px Ryd( 4p) 0.00014 0.55302 96 Cl 7 py Cor( 2p) 1.99995 -7.27925 97 Cl 7 py Val( 3p) 1.82650 -0.40901 98 Cl 7 py Ryd( 4p) 0.00014 0.59934 99 Cl 7 pz Cor( 2p) 1.99997 -7.27987 100 Cl 7 pz Val( 3p) 1.84077 -0.42390 101 Cl 7 pz Ryd( 4p) 0.00024 0.52246 102 Cl 7 dxy Ryd( 3d) 0.00045 0.85526 103 Cl 7 dxz Ryd( 3d) 0.00196 0.86077 104 Cl 7 dyz Ryd( 3d) 0.00271 0.90923 105 Cl 7 dx2y2 Ryd( 3d) 0.00031 0.81490 106 Cl 7 dz2 Ryd( 3d) 0.00193 0.83365 107 Cl 8 S Cor( 1S) 2.00000 -100.87468 108 Cl 8 S Cor( 2S) 1.99977 -9.78047 109 Cl 8 S Val( 3S) 1.88586 -1.09767 110 Cl 8 S Ryd( 4S) 0.00018 0.68556 111 Cl 8 px Cor( 2p) 1.99994 -7.22626 112 Cl 8 px Val( 3p) 1.74349 -0.37614 113 Cl 8 px Ryd( 4p) 0.00122 0.49157 114 Cl 8 py Cor( 2p) 1.99998 -7.22193 115 Cl 8 py Val( 3p) 1.92768 -0.34174 116 Cl 8 py Ryd( 4p) 0.00035 0.55420 117 Cl 8 pz Cor( 2p) 1.99999 -7.22210 118 Cl 8 pz Val( 3p) 1.92293 -0.34334 119 Cl 8 pz Ryd( 4p) 0.00035 0.50878 120 Cl 8 dxy Ryd( 3d) 0.00141 0.89713 121 Cl 8 dxz Ryd( 3d) 0.00128 0.88573 122 Cl 8 dyz Ryd( 3d) 0.00003 0.85214 123 Cl 8 dx2y2 Ryd( 3d) 0.00248 1.00674 124 Cl 8 dz2 Ryd( 3d) 0.00084 0.90598 [ 56 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Al 1 1.31639 9.99924 1.60987 0.07450 11.68361 Al 2 1.31641 9.99924 1.60986 0.07450 11.68359 Br 3 -0.39745 28.00000 7.39597 0.00147 35.39745 Br 4 -0.39742 28.00000 7.39595 0.00147 35.39742 Cl 5 -0.48780 9.99968 7.47998 0.00814 17.48780 Cl 6 -0.43117 9.99969 7.42295 0.00853 17.43117 Cl 7 -0.43117 9.99969 7.42295 0.00853 17.43117 Cl 8 -0.48778 9.99968 7.47996 0.00814 17.48778 ======================================================================= * Total * 0.00000 115.99721 47.81749 0.18530 164.00000 Natural Population -------------------------------------------------------- Effective Core 56.00000 Core 59.99721 ( 99.9953% of 60) Valence 47.81749 ( 99.6198% of 48) Natural Minimal Basis 163.81470 ( 99.8870% of 164) Natural Rydberg Basis 0.18530 ( 0.1130% of 164) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.63)3p( 0.98)3d( 0.05)4p( 0.02) Al 2 [core]3S( 0.63)3p( 0.98)3d( 0.05)4p( 0.02) Br 3 [core]4S( 1.89)4p( 5.51) Br 4 [core]4S( 1.89)4p( 5.51) Cl 5 [core]3S( 1.89)3p( 5.59)3d( 0.01) Cl 6 [core]3S( 1.87)3p( 5.56)3d( 0.01) Cl 7 [core]3S( 1.87)3p( 5.56)3d( 0.01) Cl 8 [core]3S( 1.89)3p( 5.59)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 162.96700 1.03300 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 46.96981 ( 97.854% of 48) ================== ============================ Total Lewis 162.96700 ( 99.370% of 164) ----------------------------------------------------- Valence non-Lewis 0.84700 ( 0.516% of 164) Rydberg non-Lewis 0.18601 ( 0.113% of 164) ================== ============================ Total non-Lewis 1.03300 ( 0.630% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96927) BD ( 1)Al 1 -Br 4 ( 21.10%) 0.4594*Al 1 s( 29.64%)p 2.29( 67.81%)d 0.09( 2.55%) 0.0000 -0.0001 0.5444 -0.0001 0.0000 -0.3063 -0.0243 -0.0001 -0.7620 -0.0547 0.0000 0.0000 0.0000 0.1165 0.0000 0.0000 -0.0860 -0.0674 ( 78.90%) 0.8883*Br 4 s( 21.65%)p 3.62( 78.35%) 0.4653 0.0010 0.3614 0.0122 0.8076 0.0217 0.0000 0.0000 2. (1.96824) BD ( 1)Al 1 -Cl 6 ( 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 0.3173 0.0080 0.0002 -0.4336 -0.0138 -0.0002 -0.6894 -0.0461 0.0833 0.0898 -0.1204 0.0267 -0.0447 ( 87.94%) 0.9378*Cl 6 s( 22.76%)p 3.39( 77.10%)d 0.01( 0.14%) 0.0000 0.0002 -0.4770 -0.0078 0.0000 -0.4073 -0.0003 0.0000 0.5772 0.0005 0.0000 0.5215 -0.0048 0.0096 0.0179 -0.0253 0.0034 -0.0175 3. (1.96824) BD ( 1)Al 1 -Cl 7 ( 12.06%) 0.3472*Al 1 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 0.0010 -0.4486 -0.0129 -0.0002 0.3173 0.0080 0.0002 -0.4336 -0.0138 0.0002 0.6894 0.0461 0.0833 -0.0898 0.1204 0.0267 -0.0447 ( 87.94%) 0.9378*Cl 7 s( 22.76%)p 3.39( 77.10%)d 0.01( 0.14%) 0.0000 0.0002 -0.4770 -0.0078 0.0000 -0.4073 -0.0003 0.0000 0.5772 0.0005 0.0000 -0.5215 0.0048 0.0096 -0.0179 0.0253 0.0034 -0.0175 4. (1.97671) BD ( 1)Al 1 -Cl 8 ( 17.32%) 0.4162*Al 1 s( 29.96%)p 2.25( 67.41%)d 0.09( 2.63%) 0.0000 0.0001 -0.5472 0.0127 -0.0001 -0.8174 -0.0505 0.0000 -0.0577 -0.0063 0.0000 0.0000 0.0000 -0.0450 0.0000 0.0000 -0.1392 0.0702 ( 82.68%) 0.9093*Cl 8 s( 28.99%)p 2.44( 70.82%)d 0.01( 0.19%) 0.0000 0.0000 -0.5384 0.0003 0.0000 0.8357 -0.0247 0.0000 0.0959 -0.0059 0.0000 0.0000 0.0000 -0.0081 0.0000 0.0000 -0.0366 0.0212 5. (1.96927) BD ( 1)Al 2 -Br 3 ( 21.10%) 0.4594*Al 2 s( 29.64%)p 2.29( 67.81%)d 0.09( 2.55%) 0.0000 0.0001 -0.5444 0.0001 0.0000 -0.3059 -0.0243 -0.0001 -0.7622 -0.0547 0.0000 0.0000 0.0000 -0.1163 0.0000 0.0000 0.0861 0.0674 ( 78.90%) 0.8882*Br 3 s( 21.65%)p 3.62( 78.35%) -0.4653 -0.0010 0.3608 0.0122 0.8079 0.0217 0.0000 0.0000 6. (1.97670) BD ( 1)Al 2 -Cl 5 ( 17.32%) 0.4162*Al 2 s( 29.96%)p 2.25( 67.41%)d 0.09( 2.63%) 0.0000 -0.0001 0.5472 -0.0127 -0.0001 -0.8174 -0.0505 0.0000 -0.0581 -0.0063 0.0000 0.0000 0.0000 0.0452 0.0000 0.0000 0.1391 -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 0.8356 -0.0247 0.0000 0.0964 -0.0060 0.0000 0.0000 0.0000 0.0081 0.0000 0.0000 0.0366 -0.0212 7. (1.96824) 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 0.4486 0.0129 -0.0002 0.3176 0.0081 0.0002 -0.4334 -0.0138 0.0002 0.6894 0.0461 -0.0833 0.0899 -0.1203 -0.0266 0.0447 ( 87.94%) 0.9378*Cl 6 s( 22.76%)p 3.39( 77.10%)d 0.01( 0.14%) 0.0000 -0.0002 0.4770 0.0078 0.0000 -0.4075 -0.0003 0.0000 0.5771 0.0005 0.0000 -0.5215 0.0048 -0.0096 0.0179 -0.0253 -0.0034 0.0175 8. (1.96824) BD ( 1)Al 2 -Cl 7 ( 12.06%) 0.3472*Al 2 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 -0.0010 0.4486 0.0129 -0.0002 0.3176 0.0081 0.0002 -0.4334 -0.0138 -0.0002 -0.6894 -0.0461 -0.0833 -0.0899 0.1203 -0.0266 0.0447 ( 87.94%) 0.9378*Cl 7 s( 22.76%)p 3.39( 77.10%)d 0.01( 0.14%) 0.0000 -0.0002 0.4770 0.0078 0.0000 -0.4075 -0.0003 0.0000 0.5771 0.0005 0.0000 0.5215 -0.0048 -0.0096 -0.0179 0.0253 -0.0034 0.0175 9. (2.00000) CR ( 1)Al 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99943) CR ( 2)Al 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0010 0.0000 0.0000 -0.0006 0.0000 0.0000 0.0008 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 -0.0001 0.0001 11. (1.99995) CR ( 3)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 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 12. (1.99994) CR ( 4)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0001 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99991) CR ( 5)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 14. (2.00000) CR ( 1)Al 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99943) 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 0.0006 0.0000 0.0000 -0.0008 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0001 16. (1.99995) CR ( 3)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 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. (1.99994) CR ( 4)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0001 0.0000 -1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99991) CR ( 5)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 19. (2.00000) CR ( 1)Cl 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99977) CR ( 2)Cl 5 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99994) CR ( 3)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99998) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99999) CR ( 5)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (2.00000) CR ( 1)Cl 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99979) CR ( 2)Cl 6 s(100.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99997) 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.99995) CR ( 4)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 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 28. (1.99997) CR ( 5)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. (2.00000) CR ( 1)Cl 7 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. (1.99979) CR ( 2)Cl 7 s(100.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. (1.99997) CR ( 3)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. (1.99995) CR ( 4)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 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 33. (1.99997) CR ( 5)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. (2.00000) CR ( 1)Cl 8 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. (1.99977) CR ( 2)Cl 8 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. (1.99994) CR ( 3)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 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. (1.99998) CR ( 4)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. (1.99999) CR ( 5)Cl 8 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 39. (1.97997) LP ( 1)Br 3 s( 78.30%)p 0.28( 21.70%) 0.8849 -0.0005 0.2111 0.0009 0.4153 0.0017 0.0000 0.0000 40. (1.92815) LP ( 2)Br 3 s( 0.04%)p99.99( 99.96%) 0.0207 0.0003 -0.9084 0.0080 0.4176 -0.0038 0.0000 0.0000 41. (1.91964) LP ( 3)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0099 42. (1.97997) LP ( 1)Br 4 s( 78.29%)p 0.28( 21.71%) 0.8848 -0.0005 -0.2113 -0.0009 -0.4152 -0.0017 0.0000 0.0000 43. (1.92814) LP ( 2)Br 4 s( 0.04%)p99.99( 99.96%) 0.0206 0.0003 0.9081 -0.0080 -0.4182 0.0038 0.0000 0.0000 44. (1.91963) LP ( 3)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0099 45. (1.98350) 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 -0.0002 -0.5336 0.0081 0.0000 -0.0719 0.0017 0.0000 0.0000 0.0000 -0.0026 0.0000 0.0000 -0.0109 0.0066 46. (1.93148) LP ( 2)Cl 5 s( 0.01%)p 1.00( 99.93%)d 0.00( 0.06%) 0.0000 0.0000 0.0087 -0.0007 0.0000 -0.1201 -0.0014 0.0000 0.9924 0.0109 0.0000 0.0000 0.0000 0.0244 0.0000 0.0000 -0.0050 0.0004 47. (1.92441) LP ( 3)Cl 5 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0116 0.0000 0.0249 0.0028 0.0000 0.0000 48. (1.98242) LP ( 1)Cl 6 s( 54.49%)p 0.83( 45.49%)d 0.00( 0.03%) 0.0000 -0.0002 0.7381 -0.0089 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0001 0.6744 -0.0037 -0.0004 0.0000 0.0000 -0.0001 -0.0171 49. (1.95290) 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 0.8167 0.0047 0.0000 0.5765 0.0032 0.0000 -0.0002 0.0000 0.0000 -0.0189 -0.0132 0.0000 0.0000 50. (1.98242) LP ( 1)Cl 7 s( 54.49%)p 0.83( 45.49%)d 0.00( 0.03%) 0.0000 -0.0002 0.7381 -0.0089 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 -0.0001 -0.6744 0.0037 -0.0004 0.0000 0.0000 -0.0001 -0.0171 51. (1.95290) LP ( 2)Cl 7 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.8167 0.0047 0.0000 0.5765 0.0032 0.0000 0.0002 0.0000 0.0000 0.0189 0.0132 0.0000 0.0000 52. (1.98350) LP ( 1)Cl 8 s( 70.98%)p 0.41( 29.00%)d 0.00( 0.02%) 0.0000 -0.0004 0.8425 0.0004 0.0002 0.5337 -0.0081 0.0000 0.0716 -0.0017 0.0000 0.0000 0.0000 -0.0026 0.0000 0.0000 -0.0109 0.0066 53. (1.93148) LP ( 2)Cl 8 s( 0.01%)p 1.00( 99.93%)d 0.00( 0.06%) 0.0000 0.0000 0.0087 -0.0007 0.0000 0.1195 0.0014 0.0000 -0.9924 -0.0109 0.0000 0.0000 0.0000 0.0244 0.0000 0.0000 -0.0050 0.0004 54. (1.92440) LP ( 3)Cl 8 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 0.0116 0.0000 -0.0249 -0.0028 0.0000 0.0000 55. (0.02590) RY*( 1)Al 1 s( 0.14%)p99.99( 20.38%)d99.99( 79.48%) 0.0000 0.0000 0.0299 0.0218 0.0000 0.1097 -0.2052 0.0000 -0.1660 0.3495 0.0000 0.0000 0.0000 -0.8130 0.0000 0.0000 -0.2232 0.2899 56. (0.02302) RY*( 2)Al 1 s( 0.00%)p 1.00( 19.85%)d 4.04( 80.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2209 0.3869 0.0000 -0.5464 0.7092 0.0000 0.0000 57. (0.02014) RY*( 3)Al 1 s( 0.03%)p99.99( 36.64%)d99.99( 63.34%) 0.0000 0.0000 -0.0015 0.0158 0.0000 -0.1465 0.4765 0.0000 -0.0959 0.3297 0.0000 0.0000 0.0000 -0.1999 0.0000 0.0000 0.7698 -0.0286 58. (0.00828) RY*( 4)Al 1 s( 0.00%)p 1.00( 1.20%)d82.49( 98.80%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.1094 0.0000 0.8154 0.5685 0.0000 0.0000 59. (0.00520) RY*( 5)Al 1 s( 1.93%)p33.60( 64.83%)d17.23( 33.24%) 0.0000 0.0000 0.0071 0.1387 0.0000 0.0292 0.3983 0.0000 0.0269 0.6986 0.0000 0.0000 0.0000 0.3567 0.0000 0.0000 -0.4436 0.0914 60. (0.00311) RY*( 6)Al 1 s( 4.62%)p10.36( 47.88%)d10.27( 47.49%) 0.0000 0.0000 0.0172 0.2143 0.0000 -0.0125 -0.6239 0.0000 -0.0111 0.2988 0.0000 0.0000 0.0000 0.3594 0.0000 0.0000 0.3607 0.4644 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0240 0.9133 0.0000 0.1429 -0.3807 0.0000 0.0000 62. (0.00187) RY*( 8)Al 1 s( 8.11%)p 3.07( 24.90%)d 8.26( 66.99%) 0.0000 0.0000 -0.0222 0.2839 0.0000 -0.0352 -0.3749 0.0000 0.0436 0.3246 0.0000 0.0000 0.0000 -0.0732 0.0000 0.0000 0.0366 -0.8144 63. (0.00068) RY*( 9)Al 1 s( 85.30%)p 0.14( 12.35%)d 0.03( 2.35%) 0.0000 0.0000 -0.0038 0.9236 0.0000 0.0293 0.1978 0.0000 -0.0207 -0.2882 0.0000 0.0000 0.0000 -0.0889 0.0000 0.0000 -0.0336 0.1203 64. (0.02589) RY*( 1)Al 2 s( 0.14%)p99.99( 20.39%)d99.99( 79.48%) 0.0000 0.0000 0.0299 0.0217 0.0000 -0.1099 0.2057 0.0000 0.1659 -0.3492 0.0000 0.0000 0.0000 -0.8131 0.0000 0.0000 -0.2226 0.2899 65. (0.02302) RY*( 2)Al 2 s( 0.00%)p 1.00( 19.86%)d 4.04( 80.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2209 -0.3870 0.0000 -0.5468 0.7088 0.0000 0.0000 66. (0.02014) RY*( 3)Al 2 s( 0.03%)p99.99( 36.65%)d99.99( 63.33%) 0.0000 0.0000 -0.0015 0.0158 0.0000 0.1464 -0.4763 0.0000 0.0960 -0.3301 0.0000 0.0000 0.0000 -0.1995 0.0000 0.0000 0.7699 -0.0285 67. (0.00828) RY*( 4)Al 2 s( 0.00%)p 1.00( 1.20%)d82.32( 98.80%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 -0.1096 0.0000 0.8151 0.5689 0.0000 0.0000 68. (0.00520) RY*( 5)Al 2 s( 1.93%)p33.65( 64.84%)d17.25( 33.24%) 0.0000 0.0000 0.0071 0.1386 0.0000 -0.0292 -0.3978 0.0000 -0.0269 -0.6990 0.0000 0.0000 0.0000 0.3562 0.0000 0.0000 -0.4440 0.0914 69. (0.00311) RY*( 6)Al 2 s( 4.63%)p10.34( 47.87%)d10.27( 47.51%) 0.0000 0.0000 0.0172 0.2144 0.0000 0.0125 0.6240 0.0000 0.0111 -0.2983 0.0000 0.0000 0.0000 0.3598 0.0000 0.0000 0.3604 0.4644 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0240 0.9132 0.0000 -0.1430 0.3808 0.0000 0.0000 71. (0.00187) RY*( 8)Al 2 s( 8.12%)p 3.07( 24.90%)d 8.25( 66.98%) 0.0000 0.0000 -0.0222 0.2840 0.0000 0.0353 0.3751 0.0000 -0.0436 -0.3243 0.0000 0.0000 0.0000 -0.0732 0.0000 0.0000 0.0368 -0.8143 72. (0.00068) RY*( 9)Al 2 s( 85.29%)p 0.14( 12.35%)d 0.03( 2.35%) 0.0000 0.0000 -0.0038 0.9235 0.0000 -0.0293 -0.1981 0.0000 0.0207 0.2881 0.0000 0.0000 0.0000 -0.0890 0.0000 0.0000 -0.0337 0.1204 73. (0.00007) RY*( 1)Br 3 s( 13.33%)p 6.50( 86.67%) 74. (0.00005) RY*( 2)Br 3 s( 2.70%)p36.01( 97.30%) 75. (0.00004) RY*( 3)Br 3 s( 0.00%)p 1.00(100.00%) 76. (0.00001) RY*( 4)Br 3 s( 83.98%)p 0.19( 16.02%) 77. (0.00007) RY*( 1)Br 4 s( 13.34%)p 6.49( 86.66%) 78. (0.00005) RY*( 2)Br 4 s( 2.73%)p35.61( 97.27%) 79. (0.00004) RY*( 3)Br 4 s( 0.00%)p 1.00(100.00%) 80. (0.00001) RY*( 4)Br 4 s( 83.94%)p 0.19( 16.06%) 81. (0.00027) RY*( 1)Cl 5 s( 60.54%)p 0.15( 9.05%)d 0.50( 30.41%) 0.0000 0.0000 0.0013 0.7781 0.0000 0.0042 0.2623 0.0000 0.0164 -0.1464 0.0000 0.0000 0.0000 -0.5098 0.0000 0.0000 0.1791 0.1098 82. (0.00015) RY*( 2)Cl 5 s( 7.96%)p 2.80( 22.28%)d 8.76( 69.75%) 0.0000 0.0000 -0.0082 0.2821 0.0000 -0.0274 0.0519 0.0000 -0.0116 -0.4682 0.0000 0.0000 0.0000 0.6466 0.0000 0.0000 0.3821 -0.3653 83. (0.00011) RY*( 3)Cl 5 s( 0.00%)p 1.00( 46.03%)d 1.17( 53.97%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0105 -0.6784 0.0000 0.7275 0.1020 0.0000 0.0000 84. (0.00012) RY*( 4)Cl 5 s( 1.20%)p49.28( 59.31%)d32.80( 39.48%) 0.0000 0.0000 0.0100 0.1093 0.0000 0.0386 0.7491 0.0000 -0.0083 0.1742 0.0000 0.0000 0.0000 0.4007 0.0000 0.0000 -0.4277 0.2266 85. (0.00007) RY*( 5)Cl 5 s( 0.00%)p 1.00( 50.16%)d 0.99( 49.84%) 86. (0.00004) RY*( 6)Cl 5 s( 7.21%)p 9.97( 71.93%)d 2.89( 20.86%) 87. (0.00001) RY*( 7)Cl 5 s( 0.00%)p 1.00( 3.87%)d24.83( 96.13%) 88. (0.00000) RY*( 8)Cl 5 s( 1.50%)p 5.63( 8.46%)d59.90( 90.04%) 89. (0.00001) RY*( 9)Cl 5 s( 21.59%)p 1.35( 29.21%)d 2.28( 49.20%) 90. (0.00039) RY*( 1)Cl 6 s( 0.33%)p27.15( 9.01%)d99.99( 90.66%) 0.0000 0.0000 -0.0006 0.0576 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0216 -0.2994 -0.3828 -0.0001 -0.0001 -0.2558 -0.8334 91. (0.00035) RY*( 2)Cl 6 s( 67.51%)p 0.22( 14.79%)d 0.26( 17.70%) 0.0000 0.0000 0.0005 0.8216 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0104 -0.3844 -0.0452 -0.0001 -0.0002 0.4085 0.0900 92. (0.00026) RY*( 3)Cl 6 s( 10.71%)p 0.32( 3.42%)d 8.02( 85.87%) 0.0000 0.0000 0.0003 0.3273 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0003 0.0000 0.0073 -0.1847 0.3871 0.0000 0.0002 -0.8257 0.1644 93. (0.00026) RY*( 4)Cl 6 s( 0.00%)p 1.00( 9.38%)d 9.66( 90.62%) 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0236 0.1877 0.0000 0.0347 -0.2384 0.0000 0.0000 0.0000 0.0000 -0.5121 0.8025 0.0000 0.0000 94. (0.00018) RY*( 5)Cl 6 s( 0.00%)p 1.00( 47.79%)d 1.09( 52.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0090 -0.4307 0.0000 0.0157 0.5404 0.0000 0.0000 -0.0001 0.0003 0.4619 0.5557 0.0006 -0.0004 95. (0.00014) RY*( 6)Cl 6 s( 0.00%)p 1.00( 43.42%)d 1.30( 56.58%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0187 0.4683 0.0000 0.0008 -0.4632 0.0000 0.0000 0.0001 0.0002 0.7212 0.2136 -0.0002 -0.0002 96. (0.00015) RY*( 7)Cl 6 s( 12.82%)p 2.89( 37.08%)d 3.91( 50.11%) 0.0000 0.0000 -0.0091 0.3579 0.0000 0.0000 0.0001 0.0000 0.0000 0.0004 0.0000 0.0220 0.6085 -0.6356 0.0002 0.0002 -0.2569 0.1764 97. (0.00005) RY*( 8)Cl 6 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 98. (0.00002) RY*( 9)Cl 6 s( 8.62%)p 4.15( 35.83%)d 6.44( 55.55%) 99. (0.00039) RY*( 1)Cl 7 s( 0.33%)p27.15( 9.01%)d99.99( 90.66%) 0.0000 0.0000 -0.0006 0.0576 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0216 0.2994 -0.3828 0.0001 0.0001 -0.2558 -0.8334 100. (0.00035) RY*( 2)Cl 7 s( 67.51%)p 0.22( 14.79%)d 0.26( 17.70%) 0.0000 0.0000 0.0005 0.8216 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 -0.0104 0.3844 -0.0452 0.0001 0.0002 0.4085 0.0900 101. (0.00026) RY*( 3)Cl 7 s( 10.71%)p 0.32( 3.42%)d 8.02( 85.87%) 0.0000 0.0000 0.0003 0.3273 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0003 0.0000 -0.0073 0.1847 0.3871 0.0000 -0.0002 -0.8257 0.1644 102. (0.00026) RY*( 4)Cl 7 s( 0.00%)p 1.00( 9.38%)d 9.66( 90.62%) 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0236 0.1877 0.0000 0.0347 -0.2384 0.0000 0.0000 0.0000 0.0000 0.5121 -0.8025 0.0000 0.0000 103. (0.00018) RY*( 5)Cl 7 s( 0.00%)p 1.00( 47.79%)d 1.09( 52.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0090 0.4307 0.0000 -0.0157 -0.5404 0.0000 0.0000 -0.0001 -0.0003 0.4619 0.5557 -0.0006 0.0004 104. (0.00014) RY*( 6)Cl 7 s( 0.00%)p 1.00( 43.42%)d 1.30( 56.58%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0187 0.4683 0.0000 0.0008 -0.4632 0.0000 0.0000 -0.0001 0.0002 -0.7212 -0.2136 -0.0002 -0.0002 105. (0.00015) RY*( 7)Cl 7 s( 12.82%)p 2.89( 37.08%)d 3.91( 50.11%) 0.0000 0.0000 -0.0091 0.3579 0.0000 0.0000 0.0001 0.0000 0.0000 0.0004 0.0000 -0.0220 -0.6085 -0.6356 -0.0002 -0.0002 -0.2569 0.1764 106. (0.00005) RY*( 8)Cl 7 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 107. (0.00002) RY*( 9)Cl 7 s( 8.62%)p 4.15( 35.83%)d 6.44( 55.55%) 108. (0.00027) RY*( 1)Cl 8 s( 60.52%)p 0.15( 9.08%)d 0.50( 30.40%) 0.0000 0.0000 0.0013 0.7779 0.0000 -0.0042 -0.2626 0.0000 -0.0164 0.1469 0.0000 0.0000 0.0000 -0.5100 0.0000 0.0000 0.1784 0.1098 109. (0.00015) RY*( 2)Cl 8 s( 7.95%)p 2.80( 22.30%)d 8.77( 69.74%) 0.0000 0.0000 -0.0082 0.2819 0.0000 0.0274 -0.0518 0.0000 0.0116 0.4685 0.0000 0.0000 0.0000 0.6462 0.0000 0.0000 0.3828 -0.3652 110. (0.00011) RY*( 3)Cl 8 s( 0.00%)p 1.00( 45.99%)d 1.17( 54.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0105 0.6781 0.0000 0.7278 0.1017 0.0000 0.0000 111. (0.00012) RY*( 4)Cl 8 s( 1.20%)p49.47( 59.30%)d32.95( 39.50%) 0.0000 0.0000 0.0100 0.1090 0.0000 -0.0386 -0.7491 0.0000 0.0083 -0.1741 0.0000 0.0000 0.0000 0.4013 0.0000 0.0000 -0.4273 0.2266 112. (0.00007) RY*( 5)Cl 8 s( 0.00%)p 1.00( 50.20%)d 0.99( 49.80%) 113. (0.00004) RY*( 6)Cl 8 s( 7.22%)p 9.96( 71.88%)d 2.90( 20.90%) 114. (0.00001) RY*( 7)Cl 8 s( 0.00%)p 1.00( 3.87%)d24.81( 96.13%) 115. (0.00000) RY*( 8)Cl 8 s( 1.51%)p 5.60( 8.47%)d59.56( 90.02%) 116. (0.00001) RY*( 9)Cl 8 s( 21.62%)p 1.35( 29.21%)d 2.27( 49.17%) 117. (0.07481) BD*( 1)Al 1 -Br 4 ( 78.90%) 0.8883*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 -0.3063 -0.0243 -0.0001 -0.7620 -0.0547 0.0000 0.0000 0.0000 0.1165 0.0000 0.0000 -0.0860 -0.0674 ( 21.10%) -0.4594*Br 4 s( 21.65%)p 3.62( 78.35%) 0.4653 0.0010 0.3614 0.0122 0.8076 0.0217 0.0000 0.0000 118. (0.13488) 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 -0.0002 0.3173 0.0080 0.0002 -0.4336 -0.0138 -0.0002 -0.6894 -0.0461 0.0833 0.0898 -0.1204 0.0267 -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 -0.4770 -0.0078 0.0000 -0.4073 -0.0003 0.0000 0.5772 0.0005 0.0000 0.5215 -0.0048 0.0096 0.0179 -0.0253 0.0034 -0.0175 119. (0.13488) BD*( 1)Al 1 -Cl 7 ( 87.94%) 0.9378*Al 1 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 0.0010 -0.4486 -0.0129 -0.0002 0.3173 0.0080 0.0002 -0.4336 -0.0138 0.0002 0.6894 0.0461 0.0833 -0.0898 0.1204 0.0267 -0.0447 ( 12.06%) -0.3472*Cl 7 s( 22.76%)p 3.39( 77.10%)d 0.01( 0.14%) 0.0000 0.0002 -0.4770 -0.0078 0.0000 -0.4073 -0.0003 0.0000 0.5772 0.0005 0.0000 -0.5215 0.0048 0.0096 -0.0179 0.0253 0.0034 -0.0175 120. (0.07894) BD*( 1)Al 1 -Cl 8 ( 82.68%) 0.9093*Al 1 s( 29.96%)p 2.25( 67.41%)d 0.09( 2.63%) 0.0000 0.0001 -0.5472 0.0127 -0.0001 -0.8174 -0.0505 0.0000 -0.0577 -0.0063 0.0000 0.0000 0.0000 -0.0450 0.0000 0.0000 -0.1392 0.0702 ( 17.32%) -0.4162*Cl 8 s( 28.99%)p 2.44( 70.82%)d 0.01( 0.19%) 0.0000 0.0000 -0.5384 0.0003 0.0000 0.8357 -0.0247 0.0000 0.0959 -0.0059 0.0000 0.0000 0.0000 -0.0081 0.0000 0.0000 -0.0366 0.0212 121. (0.07481) BD*( 1)Al 2 -Br 3 ( 78.90%) 0.8882*Al 2 s( 29.64%)p 2.29( 67.81%)d 0.09( 2.55%) 0.0000 0.0001 -0.5444 0.0001 0.0000 -0.3059 -0.0243 -0.0001 -0.7622 -0.0547 0.0000 0.0000 0.0000 -0.1163 0.0000 0.0000 0.0861 0.0674 ( 21.10%) -0.4594*Br 3 s( 21.65%)p 3.62( 78.35%) -0.4653 -0.0010 0.3608 0.0122 0.8079 0.0217 0.0000 0.0000 122. (0.07895) BD*( 1)Al 2 -Cl 5 ( 82.68%) 0.9093*Al 2 s( 29.96%)p 2.25( 67.41%)d 0.09( 2.63%) 0.0000 -0.0001 0.5472 -0.0127 -0.0001 -0.8174 -0.0505 0.0000 -0.0581 -0.0063 0.0000 0.0000 0.0000 0.0452 0.0000 0.0000 0.1391 -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 0.8356 -0.0247 0.0000 0.0964 -0.0060 0.0000 0.0000 0.0000 0.0081 0.0000 0.0000 0.0366 -0.0212 123. (0.13487) 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 0.4486 0.0129 -0.0002 0.3176 0.0081 0.0002 -0.4334 -0.0138 0.0002 0.6894 0.0461 -0.0833 0.0899 -0.1203 -0.0266 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 0.4770 0.0078 0.0000 -0.4075 -0.0003 0.0000 0.5771 0.0005 0.0000 -0.5215 0.0048 -0.0096 0.0179 -0.0253 -0.0034 0.0175 124. (0.13487) BD*( 1)Al 2 -Cl 7 ( 87.94%) 0.9378*Al 2 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 -0.0010 0.4486 0.0129 -0.0002 0.3176 0.0081 0.0002 -0.4334 -0.0138 -0.0002 -0.6894 -0.0461 -0.0833 -0.0899 0.1203 -0.0266 0.0447 ( 12.06%) -0.3472*Cl 7 s( 22.76%)p 3.39( 77.10%)d 0.01( 0.14%) 0.0000 -0.0002 0.4770 0.0078 0.0000 -0.4075 -0.0003 0.0000 0.5771 0.0005 0.0000 0.5215 -0.0048 -0.0096 -0.0179 0.0253 -0.0034 0.0175 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Al 1 -Br 4 90.0 245.4 90.0 248.0 2.6 -- -- -- 2. BD ( 1)Al 1 -Cl 6 44.9 125.7 36.9 126.0 8.0 126.2 305.2 8.9 3. BD ( 1)Al 1 -Cl 7 135.1 125.7 143.1 126.0 8.0 53.8 305.2 8.9 4. BD ( 1)Al 1 -Cl 8 90.0 6.9 90.0 4.2 2.7 -- -- -- 5. BD ( 1)Al 2 -Br 3 90.0 65.4 90.0 68.0 2.6 -- -- -- 6. BD ( 1)Al 2 -Cl 5 90.0 186.9 90.0 184.2 2.7 -- -- -- 7. BD ( 1)Al 2 -Cl 6 44.9 305.7 36.9 306.1 8.0 126.2 125.2 8.9 8. BD ( 1)Al 2 -Cl 7 135.1 305.7 143.1 306.1 8.0 53.8 125.2 8.9 40. LP ( 2)Br 3 -- -- 90.0 155.3 -- -- -- -- 41. LP ( 3)Br 3 -- -- 0.0 0.0 -- -- -- -- 43. LP ( 2)Br 4 -- -- 90.0 335.3 -- -- -- -- 44. LP ( 3)Br 4 -- -- 0.0 0.0 -- -- -- -- 45. LP ( 1)Cl 5 -- -- 90.0 187.6 -- -- -- -- 46. LP ( 2)Cl 5 -- -- 90.0 96.9 -- -- -- -- 47. LP ( 3)Cl 5 -- -- 0.0 0.0 -- -- -- -- 48. LP ( 1)Cl 6 -- -- 0.0 0.0 -- -- -- -- 49. LP ( 2)Cl 6 -- -- 90.0 35.2 -- -- -- -- 50. LP ( 1)Cl 7 -- -- 180.0 0.0 -- -- -- -- 51. LP ( 2)Cl 7 -- -- 90.0 35.2 -- -- -- -- 52. LP ( 1)Cl 8 -- -- 90.0 7.6 -- -- -- -- 53. LP ( 2)Cl 8 -- -- 90.0 276.9 -- -- -- -- 54. LP ( 3)Cl 8 -- -- 0.0 0.0 -- -- -- -- 118. BD*( 1)Al 1 -Cl 6 44.9 125.7 36.9 126.0 8.0 126.2 305.2 8.9 119. BD*( 1)Al 1 -Cl 7 135.1 125.7 143.1 126.0 8.0 53.8 305.2 8.9 123. BD*( 1)Al 2 -Cl 6 44.9 305.7 36.9 306.1 8.0 126.2 125.2 8.9 124. BD*( 1)Al 2 -Cl 7 135.1 305.7 143.1 306.1 8.0 53.8 125.2 8.9 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Al 1 -Br 4 /118. BD*( 1)Al 1 -Cl 6 2.73 0.58 0.036 1. BD ( 1)Al 1 -Br 4 /119. BD*( 1)Al 1 -Cl 7 2.73 0.58 0.036 1. BD ( 1)Al 1 -Br 4 /120. BD*( 1)Al 1 -Cl 8 1.85 0.66 0.032 2. BD ( 1)Al 1 -Cl 6 / 56. RY*( 2)Al 1 0.54 1.06 0.021 2. BD ( 1)Al 1 -Cl 6 / 70. RY*( 7)Al 2 0.53 0.88 0.019 2. BD ( 1)Al 1 -Cl 6 /117. BD*( 1)Al 1 -Br 4 1.23 0.79 0.028 2. BD ( 1)Al 1 -Cl 6 /119. BD*( 1)Al 1 -Cl 7 2.86 0.70 0.041 2. BD ( 1)Al 1 -Cl 6 /120. BD*( 1)Al 1 -Cl 8 1.13 0.78 0.027 2. BD ( 1)Al 1 -Cl 6 /121. BD*( 1)Al 2 -Br 3 0.81 0.79 0.023 2. BD ( 1)Al 1 -Cl 6 /122. BD*( 1)Al 2 -Cl 5 0.51 0.78 0.018 2. BD ( 1)Al 1 -Cl 6 /123. BD*( 1)Al 2 -Cl 6 0.89 0.70 0.023 2. BD ( 1)Al 1 -Cl 6 /124. BD*( 1)Al 2 -Cl 7 2.33 0.70 0.037 3. BD ( 1)Al 1 -Cl 7 / 56. RY*( 2)Al 1 0.54 1.06 0.021 3. BD ( 1)Al 1 -Cl 7 / 70. RY*( 7)Al 2 0.53 0.88 0.019 3. BD ( 1)Al 1 -Cl 7 /117. BD*( 1)Al 1 -Br 4 1.23 0.79 0.028 3. BD ( 1)Al 1 -Cl 7 /118. BD*( 1)Al 1 -Cl 6 2.86 0.70 0.041 3. BD ( 1)Al 1 -Cl 7 /120. BD*( 1)Al 1 -Cl 8 1.13 0.78 0.027 3. BD ( 1)Al 1 -Cl 7 /121. BD*( 1)Al 2 -Br 3 0.81 0.79 0.023 3. BD ( 1)Al 1 -Cl 7 /122. BD*( 1)Al 2 -Cl 5 0.51 0.78 0.018 3. BD ( 1)Al 1 -Cl 7 /123. BD*( 1)Al 2 -Cl 6 2.33 0.70 0.037 3. BD ( 1)Al 1 -Cl 7 /124. BD*( 1)Al 2 -Cl 7 0.89 0.70 0.023 4. BD ( 1)Al 1 -Cl 8 / 57. RY*( 3)Al 1 0.90 1.10 0.028 4. BD ( 1)Al 1 -Cl 8 /117. BD*( 1)Al 1 -Br 4 0.92 0.84 0.025 4. BD ( 1)Al 1 -Cl 8 /118. BD*( 1)Al 1 -Cl 6 1.75 0.75 0.033 4. BD ( 1)Al 1 -Cl 8 /119. BD*( 1)Al 1 -Cl 7 1.75 0.75 0.033 5. BD ( 1)Al 2 -Br 3 /122. BD*( 1)Al 2 -Cl 5 1.85 0.66 0.032 5. BD ( 1)Al 2 -Br 3 /123. BD*( 1)Al 2 -Cl 6 2.72 0.58 0.036 5. BD ( 1)Al 2 -Br 3 /124. BD*( 1)Al 2 -Cl 7 2.72 0.58 0.036 6. BD ( 1)Al 2 -Cl 5 / 66. RY*( 3)Al 2 0.90 1.10 0.028 6. BD ( 1)Al 2 -Cl 5 /121. BD*( 1)Al 2 -Br 3 0.92 0.84 0.025 6. BD ( 1)Al 2 -Cl 5 /123. BD*( 1)Al 2 -Cl 6 1.75 0.75 0.033 6. BD ( 1)Al 2 -Cl 5 /124. BD*( 1)Al 2 -Cl 7 1.75 0.75 0.033 7. BD ( 1)Al 2 -Cl 6 / 61. RY*( 7)Al 1 0.53 0.88 0.019 7. BD ( 1)Al 2 -Cl 6 / 65. RY*( 2)Al 2 0.54 1.06 0.021 7. BD ( 1)Al 2 -Cl 6 /117. BD*( 1)Al 1 -Br 4 0.81 0.79 0.023 7. BD ( 1)Al 2 -Cl 6 /118. BD*( 1)Al 1 -Cl 6 0.89 0.70 0.023 7. BD ( 1)Al 2 -Cl 6 /119. BD*( 1)Al 1 -Cl 7 2.33 0.70 0.037 7. BD ( 1)Al 2 -Cl 6 /120. BD*( 1)Al 1 -Cl 8 0.52 0.78 0.018 7. BD ( 1)Al 2 -Cl 6 /121. BD*( 1)Al 2 -Br 3 1.23 0.79 0.028 7. BD ( 1)Al 2 -Cl 6 /122. BD*( 1)Al 2 -Cl 5 1.13 0.78 0.027 7. BD ( 1)Al 2 -Cl 6 /124. BD*( 1)Al 2 -Cl 7 2.86 0.70 0.041 8. BD ( 1)Al 2 -Cl 7 / 61. RY*( 7)Al 1 0.53 0.88 0.019 8. BD ( 1)Al 2 -Cl 7 / 65. RY*( 2)Al 2 0.54 1.06 0.021 8. BD ( 1)Al 2 -Cl 7 /117. BD*( 1)Al 1 -Br 4 0.81 0.79 0.023 8. BD ( 1)Al 2 -Cl 7 /118. BD*( 1)Al 1 -Cl 6 2.33 0.70 0.037 8. BD ( 1)Al 2 -Cl 7 /119. BD*( 1)Al 1 -Cl 7 0.89 0.70 0.023 8. BD ( 1)Al 2 -Cl 7 /120. BD*( 1)Al 1 -Cl 8 0.52 0.78 0.018 8. BD ( 1)Al 2 -Cl 7 /121. BD*( 1)Al 2 -Br 3 1.23 0.79 0.028 8. BD ( 1)Al 2 -Cl 7 /122. BD*( 1)Al 2 -Cl 5 1.13 0.78 0.027 8. BD ( 1)Al 2 -Cl 7 /123. BD*( 1)Al 2 -Cl 6 2.86 0.70 0.041 10. CR ( 2)Al 1 /123. BD*( 1)Al 2 -Cl 6 0.94 4.80 0.062 10. CR ( 2)Al 1 /124. BD*( 1)Al 2 -Cl 7 0.94 4.80 0.062 15. CR ( 2)Al 2 /118. BD*( 1)Al 1 -Cl 6 0.94 4.80 0.062 15. CR ( 2)Al 2 /119. BD*( 1)Al 1 -Cl 7 0.94 4.80 0.062 20. CR ( 2)Cl 5 / 64. RY*( 1)Al 2 0.54 10.17 0.066 20. CR ( 2)Cl 5 / 66. RY*( 3)Al 2 2.00 10.16 0.128 20. CR ( 2)Cl 5 / 69. RY*( 6)Al 2 0.66 10.07 0.073 25. CR ( 2)Cl 6 / 55. RY*( 1)Al 1 0.51 10.44 0.065 25. CR ( 2)Cl 6 / 56. RY*( 2)Al 1 0.73 10.45 0.079 25. CR ( 2)Cl 6 / 64. RY*( 1)Al 2 0.51 10.44 0.065 25. CR ( 2)Cl 6 / 65. RY*( 2)Al 2 0.73 10.45 0.079 30. CR ( 2)Cl 7 / 55. RY*( 1)Al 1 0.51 10.44 0.065 30. CR ( 2)Cl 7 / 56. RY*( 2)Al 1 0.73 10.45 0.079 30. CR ( 2)Cl 7 / 64. RY*( 1)Al 2 0.51 10.44 0.065 30. CR ( 2)Cl 7 / 65. RY*( 2)Al 2 0.73 10.45 0.079 35. CR ( 2)Cl 8 / 55. RY*( 1)Al 1 0.54 10.17 0.066 35. CR ( 2)Cl 8 / 57. RY*( 3)Al 1 2.01 10.16 0.128 35. CR ( 2)Cl 8 / 60. RY*( 6)Al 1 0.66 10.07 0.073 39. LP ( 1)Br 3 / 64. RY*( 1)Al 2 0.59 1.01 0.022 39. LP ( 1)Br 3 / 66. RY*( 3)Al 2 1.42 1.00 0.034 39. LP ( 1)Br 3 / 68. RY*( 5)Al 2 1.51 0.97 0.034 39. LP ( 1)Br 3 / 73. RY*( 1)Br 3 0.66 4.33 0.048 39. LP ( 1)Br 3 / 76. RY*( 4)Br 3 0.86 16.34 0.106 39. LP ( 1)Br 3 /122. BD*( 1)Al 2 -Cl 5 0.90 0.73 0.023 40. LP ( 2)Br 3 / 64. RY*( 1)Al 2 1.56 0.70 0.030 40. LP ( 2)Br 3 / 69. RY*( 6)Al 2 0.56 0.59 0.017 40. LP ( 2)Br 3 /122. BD*( 1)Al 2 -Cl 5 6.03 0.42 0.045 40. LP ( 2)Br 3 /123. BD*( 1)Al 2 -Cl 6 2.81 0.34 0.028 40. LP ( 2)Br 3 /124. BD*( 1)Al 2 -Cl 7 2.81 0.34 0.028 41. LP ( 3)Br 3 / 65. RY*( 2)Al 2 0.97 0.70 0.024 41. LP ( 3)Br 3 / 67. RY*( 4)Al 2 1.25 0.71 0.027 41. LP ( 3)Br 3 /123. BD*( 1)Al 2 -Cl 6 5.95 0.34 0.041 41. LP ( 3)Br 3 /124. BD*( 1)Al 2 -Cl 7 5.95 0.34 0.041 42. LP ( 1)Br 4 / 55. RY*( 1)Al 1 0.59 1.01 0.022 42. LP ( 1)Br 4 / 57. RY*( 3)Al 1 1.42 1.00 0.034 42. LP ( 1)Br 4 / 59. RY*( 5)Al 1 1.51 0.97 0.034 42. LP ( 1)Br 4 / 77. RY*( 1)Br 4 0.66 4.34 0.048 42. LP ( 1)Br 4 / 80. RY*( 4)Br 4 0.86 16.33 0.106 42. LP ( 1)Br 4 /120. BD*( 1)Al 1 -Cl 8 0.90 0.73 0.023 43. LP ( 2)Br 4 / 55. RY*( 1)Al 1 1.56 0.70 0.030 43. LP ( 2)Br 4 / 60. RY*( 6)Al 1 0.57 0.59 0.017 43. LP ( 2)Br 4 /118. BD*( 1)Al 1 -Cl 6 2.81 0.34 0.028 43. LP ( 2)Br 4 /119. BD*( 1)Al 1 -Cl 7 2.81 0.34 0.028 43. LP ( 2)Br 4 /120. BD*( 1)Al 1 -Cl 8 6.03 0.42 0.045 44. LP ( 3)Br 4 / 56. RY*( 2)Al 1 0.97 0.70 0.024 44. LP ( 3)Br 4 / 58. RY*( 4)Al 1 1.25 0.71 0.027 44. LP ( 3)Br 4 /118. BD*( 1)Al 1 -Cl 6 5.96 0.34 0.041 44. LP ( 3)Br 4 /119. BD*( 1)Al 1 -Cl 7 5.96 0.34 0.041 45. LP ( 1)Cl 5 / 64. RY*( 1)Al 2 0.60 1.28 0.025 45. LP ( 1)Cl 5 / 66. RY*( 3)Al 2 2.50 1.26 0.050 45. LP ( 1)Cl 5 / 69. RY*( 6)Al 2 0.92 1.17 0.029 45. LP ( 1)Cl 5 /121. BD*( 1)Al 2 -Br 3 1.23 1.00 0.032 46. LP ( 2)Cl 5 / 64. RY*( 1)Al 2 2.50 0.73 0.038 46. LP ( 2)Cl 5 / 66. RY*( 3)Al 2 0.72 0.72 0.020 46. LP ( 2)Cl 5 / 73. RY*( 1)Br 3 0.65 4.05 0.047 46. LP ( 2)Cl 5 / 76. RY*( 4)Br 3 0.82 16.05 0.104 46. LP ( 2)Cl 5 /121. BD*( 1)Al 2 -Br 3 7.38 0.45 0.052 46. LP ( 2)Cl 5 /123. BD*( 1)Al 2 -Cl 6 3.14 0.37 0.031 46. LP ( 2)Cl 5 /124. BD*( 1)Al 2 -Cl 7 3.14 0.37 0.031 47. LP ( 3)Cl 5 / 65. RY*( 2)Al 2 1.30 0.73 0.028 47. LP ( 3)Cl 5 / 67. RY*( 4)Al 2 1.92 0.75 0.034 47. LP ( 3)Cl 5 /123. BD*( 1)Al 2 -Cl 6 6.24 0.37 0.044 47. LP ( 3)Cl 5 /124. BD*( 1)Al 2 -Cl 7 6.24 0.37 0.044 48. LP ( 1)Cl 6 / 55. RY*( 1)Al 1 0.54 1.19 0.023 48. LP ( 1)Cl 6 / 56. RY*( 2)Al 1 1.00 1.20 0.031 48. LP ( 1)Cl 6 / 64. RY*( 1)Al 2 0.54 1.19 0.023 48. LP ( 1)Cl 6 / 65. RY*( 2)Al 2 1.00 1.20 0.031 49. LP ( 2)Cl 6 /117. BD*( 1)Al 1 -Br 4 3.14 0.51 0.036 49. LP ( 2)Cl 6 /120. BD*( 1)Al 1 -Cl 8 2.94 0.51 0.035 49. LP ( 2)Cl 6 /121. BD*( 1)Al 2 -Br 3 3.14 0.51 0.036 49. LP ( 2)Cl 6 /122. BD*( 1)Al 2 -Cl 5 2.94 0.51 0.035 50. LP ( 1)Cl 7 / 55. RY*( 1)Al 1 0.54 1.19 0.023 50. LP ( 1)Cl 7 / 56. RY*( 2)Al 1 1.00 1.20 0.031 50. LP ( 1)Cl 7 / 64. RY*( 1)Al 2 0.54 1.19 0.023 50. LP ( 1)Cl 7 / 65. RY*( 2)Al 2 1.00 1.20 0.031 51. LP ( 2)Cl 7 /117. BD*( 1)Al 1 -Br 4 3.14 0.51 0.036 51. LP ( 2)Cl 7 /120. BD*( 1)Al 1 -Cl 8 2.94 0.51 0.035 51. LP ( 2)Cl 7 /121. BD*( 1)Al 2 -Br 3 3.14 0.51 0.036 51. LP ( 2)Cl 7 /122. BD*( 1)Al 2 -Cl 5 2.94 0.51 0.035 52. LP ( 1)Cl 8 / 55. RY*( 1)Al 1 0.60 1.28 0.025 52. LP ( 1)Cl 8 / 57. RY*( 3)Al 1 2.50 1.26 0.050 52. LP ( 1)Cl 8 / 60. RY*( 6)Al 1 0.92 1.17 0.029 52. LP ( 1)Cl 8 /117. BD*( 1)Al 1 -Br 4 1.23 1.00 0.032 53. LP ( 2)Cl 8 / 55. RY*( 1)Al 1 2.50 0.73 0.038 53. LP ( 2)Cl 8 / 57. RY*( 3)Al 1 0.71 0.72 0.020 53. LP ( 2)Cl 8 / 77. RY*( 1)Br 4 0.65 4.05 0.047 53. LP ( 2)Cl 8 / 80. RY*( 4)Br 4 0.82 16.05 0.104 53. LP ( 2)Cl 8 /117. BD*( 1)Al 1 -Br 4 7.38 0.45 0.052 53. LP ( 2)Cl 8 /118. BD*( 1)Al 1 -Cl 6 3.14 0.37 0.031 53. LP ( 2)Cl 8 /119. BD*( 1)Al 1 -Cl 7 3.14 0.37 0.031 54. LP ( 3)Cl 8 / 56. RY*( 2)Al 1 1.30 0.73 0.028 54. LP ( 3)Cl 8 / 58. RY*( 4)Al 1 1.92 0.75 0.034 54. LP ( 3)Cl 8 /118. BD*( 1)Al 1 -Cl 6 6.24 0.37 0.044 54. LP ( 3)Cl 8 /119. BD*( 1)Al 1 -Cl 7 6.24 0.37 0.044 118. BD*( 1)Al 1 -Cl 6 / 55. RY*( 1)Al 1 1.28 0.36 0.068 118. BD*( 1)Al 1 -Cl 6 / 56. RY*( 2)Al 1 3.19 0.37 0.108 118. BD*( 1)Al 1 -Cl 6 / 93. RY*( 4)Cl 6 0.65 1.01 0.088 118. BD*( 1)Al 1 -Cl 6 /117. BD*( 1)Al 1 -Br 4 2.78 0.09 0.043 118. BD*( 1)Al 1 -Cl 6 /120. BD*( 1)Al 1 -Cl 8 1.83 0.08 0.034 119. BD*( 1)Al 1 -Cl 7 / 55. RY*( 1)Al 1 1.28 0.36 0.068 119. BD*( 1)Al 1 -Cl 7 / 56. RY*( 2)Al 1 3.19 0.37 0.108 119. BD*( 1)Al 1 -Cl 7 /102. RY*( 4)Cl 7 0.65 1.01 0.088 119. BD*( 1)Al 1 -Cl 7 /117. BD*( 1)Al 1 -Br 4 2.78 0.09 0.043 119. BD*( 1)Al 1 -Cl 7 /120. BD*( 1)Al 1 -Cl 8 1.83 0.08 0.034 123. 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 3.19 0.37 0.108 123. BD*( 1)Al 2 -Cl 6 / 93. RY*( 4)Cl 6 0.65 1.01 0.088 123. BD*( 1)Al 2 -Cl 6 /121. BD*( 1)Al 2 -Br 3 2.78 0.09 0.043 123. BD*( 1)Al 2 -Cl 6 /122. BD*( 1)Al 2 -Cl 5 1.83 0.08 0.034 124. BD*( 1)Al 2 -Cl 7 / 64. RY*( 1)Al 2 1.28 0.36 0.068 124. BD*( 1)Al 2 -Cl 7 / 65. RY*( 2)Al 2 3.19 0.37 0.108 124. BD*( 1)Al 2 -Cl 7 /102. RY*( 4)Cl 7 0.65 1.01 0.088 124. BD*( 1)Al 2 -Cl 7 /121. BD*( 1)Al 2 -Br 3 2.78 0.09 0.043 124. BD*( 1)Al 2 -Cl 7 /122. BD*( 1)Al 2 -Cl 5 1.83 0.08 0.034 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Al2Cl4Br2) 1. BD ( 1)Al 1 -Br 4 1.96927 -0.55258 118(g),119(g),120(g) 2. BD ( 1)Al 1 -Cl 6 1.96824 -0.67344 119(g),124(v),117(g),120(g) 123(g),121(v),56(g),70(v) 122(v) 3. BD ( 1)Al 1 -Cl 7 1.96824 -0.67344 118(g),123(v),117(g),120(g) 124(g),121(v),56(g),70(v) 122(v) 4. BD ( 1)Al 1 -Cl 8 1.97671 -0.72703 118(g),119(g),117(g),57(g) 5. BD ( 1)Al 2 -Br 3 1.96927 -0.55253 123(g),124(g),122(g) 6. BD ( 1)Al 2 -Cl 5 1.97670 -0.72700 123(g),124(g),121(g),66(g) 7. BD ( 1)Al 2 -Cl 6 1.96824 -0.67345 124(g),119(v),121(g),122(g) 118(g),117(v),65(g),61(v) 120(v) 8. BD ( 1)Al 2 -Cl 7 1.96824 -0.67345 123(g),118(v),121(g),122(g) 119(g),117(v),65(g),61(v) 120(v) 9. CR ( 1)Al 1 2.00000 -55.60922 10. CR ( 2)Al 1 1.99943 -4.77079 123(v),124(v) 11. CR ( 3)Al 1 1.99995 -2.79961 12. CR ( 4)Al 1 1.99994 -2.80113 13. CR ( 5)Al 1 1.99991 -2.80333 14. CR ( 1)Al 2 2.00000 -55.60923 15. CR ( 2)Al 2 1.99943 -4.77078 118(v),119(v) 16. CR ( 3)Al 2 1.99995 -2.79962 17. CR ( 4)Al 2 1.99994 -2.80113 18. CR ( 5)Al 2 1.99991 -2.80333 19. CR ( 1)Cl 5 2.00000 -100.87471 20. CR ( 2)Cl 5 1.99977 -9.78153 66(v),69(v),64(v) 21. CR ( 3)Cl 5 1.99994 -7.22622 22. CR ( 4)Cl 5 1.99998 -7.22192 23. CR ( 5)Cl 5 1.99999 -7.22209 24. CR ( 1)Cl 6 2.00000 -100.72230 25. CR ( 2)Cl 6 1.99979 -10.05797 65(v),56(v),64(v),55(v) 26. CR ( 3)Cl 6 1.99997 -7.27793 27. CR ( 4)Cl 6 1.99995 -7.27925 28. CR ( 5)Cl 6 1.99997 -7.27987 29. CR ( 1)Cl 7 2.00000 -100.72230 30. CR ( 2)Cl 7 1.99979 -10.05797 65(v),56(v),64(v),55(v) 31. CR ( 3)Cl 7 1.99997 -7.27793 32. CR ( 4)Cl 7 1.99995 -7.27925 33. CR ( 5)Cl 7 1.99997 -7.27987 34. CR ( 1)Cl 8 2.00000 -100.87471 35. CR ( 2)Cl 8 1.99977 -9.78156 57(v),60(v),55(v) 36. CR ( 3)Cl 8 1.99994 -7.22623 37. CR ( 4)Cl 8 1.99998 -7.22193 38. CR ( 5)Cl 8 1.99999 -7.22210 39. LP ( 1)Br 3 1.97997 -0.62594 68(v),66(v),122(v),76(g) 73(g),64(v) 40. LP ( 2)Br 3 1.92815 -0.31075 122(v),123(v),124(v),64(v) 69(v) 41. LP ( 3)Br 3 1.91964 -0.31208 123(v),124(v),67(v),65(v) 42. LP ( 1)Br 4 1.97997 -0.62593 59(v),57(v),120(v),80(g) 77(g),55(v) 43. LP ( 2)Br 4 1.92814 -0.31075 120(v),118(v),119(v),55(v) 60(v) 44. LP ( 3)Br 4 1.91963 -0.31208 118(v),119(v),58(v),56(v) 45. LP ( 1)Cl 5 1.98350 -0.89061 66(v),121(v),69(v),64(v) 46. LP ( 2)Cl 5 1.93148 -0.34148 121(v),123(v),124(v),64(v) 76(r),66(v),73(r) 47. LP ( 3)Cl 5 1.92441 -0.34353 123(v),124(v),67(v),65(v) 48. LP ( 1)Cl 6 1.98242 -0.80901 65(v),56(v),64(v),55(v) 49. LP ( 2)Cl 6 1.95290 -0.39712 117(v),121(v),122(v),120(v) 50. LP ( 1)Cl 7 1.98242 -0.80901 65(v),56(v),64(v),55(v) 51. LP ( 2)Cl 7 1.95290 -0.39712 117(v),121(v),122(v),120(v) 52. LP ( 1)Cl 8 1.98350 -0.89062 57(v),117(v),60(v),55(v) 53. LP ( 2)Cl 8 1.93148 -0.34149 117(v),118(v),119(v),55(v) 80(r),57(v),77(r) 54. LP ( 3)Cl 8 1.92440 -0.34354 118(v),119(v),58(v),56(v) 55. RY*( 1)Al 1 0.02590 0.38568 56. RY*( 2)Al 1 0.02302 0.39090 57. RY*( 3)Al 1 0.02014 0.37425 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 0.28383 61. RY*( 7)Al 1 0.00206 0.20991 62. RY*( 8)Al 1 0.00187 0.36973 63. RY*( 9)Al 1 0.00068 0.19481 64. RY*( 1)Al 2 0.02589 0.38568 65. RY*( 2)Al 2 0.02302 0.39090 66. RY*( 3)Al 2 0.02014 0.37422 67. RY*( 4)Al 2 0.00828 0.40266 68. RY*( 5)Al 2 0.00520 0.34094 69. RY*( 6)Al 2 0.00311 0.28387 70. RY*( 7)Al 2 0.00206 0.20994 71. RY*( 8)Al 2 0.00187 0.36973 72. RY*( 9)Al 2 0.00068 0.19478 73. RY*( 1)Br 3 0.00007 3.70532 74. RY*( 2)Br 3 0.00005 0.80475 75. RY*( 3)Br 3 0.00004 0.55473 76. RY*( 4)Br 3 0.00001 15.71232 77. RY*( 1)Br 4 0.00007 3.70967 78. RY*( 2)Br 4 0.00005 0.80932 79. RY*( 3)Br 4 0.00004 0.55473 80. RY*( 4)Br 4 0.00001 15.70368 81. RY*( 1)Cl 5 0.00027 0.79684 82. RY*( 2)Cl 5 0.00015 0.89382 83. RY*( 3)Cl 5 0.00011 0.64773 84. RY*( 4)Cl 5 0.00012 0.57388 85. RY*( 5)Cl 5 0.00007 0.75564 86. RY*( 6)Cl 5 0.00004 0.71813 87. RY*( 7)Cl 5 0.00001 0.84350 88. RY*( 8)Cl 5 0.00000 0.82313 89. RY*( 9)Cl 5 0.00001 0.73281 90. RY*( 1)Cl 6 0.00039 0.75258 91. RY*( 2)Cl 6 0.00035 0.76795 92. RY*( 3)Cl 6 0.00026 0.80492 93. RY*( 4)Cl 6 0.00026 1.03276 94. RY*( 5)Cl 6 0.00018 0.69451 95. RY*( 6)Cl 6 0.00014 0.67253 96. RY*( 7)Cl 6 0.00015 0.63298 97. RY*( 8)Cl 6 0.00005 0.52125 98. RY*( 9)Cl 6 0.00002 0.77074 99. RY*( 1)Cl 7 0.00039 0.75258 100. RY*( 2)Cl 7 0.00035 0.76795 101. RY*( 3)Cl 7 0.00026 0.80492 102. RY*( 4)Cl 7 0.00026 1.03276 103. RY*( 5)Cl 7 0.00018 0.69451 104. RY*( 6)Cl 7 0.00014 0.67253 105. RY*( 7)Cl 7 0.00015 0.63298 106. RY*( 8)Cl 7 0.00005 0.52125 107. RY*( 9)Cl 7 0.00002 0.77074 108. RY*( 1)Cl 8 0.00027 0.79679 109. RY*( 2)Cl 8 0.00015 0.89375 110. RY*( 3)Cl 8 0.00011 0.64787 111. RY*( 4)Cl 8 0.00012 0.57393 112. RY*( 5)Cl 8 0.00007 0.75550 113. RY*( 6)Cl 8 0.00004 0.71844 114. RY*( 7)Cl 8 0.00001 0.84348 115. RY*( 8)Cl 8 0.00000 0.82305 116. RY*( 9)Cl 8 0.00001 0.73260 117. BD*( 1)Al 1 -Br 4 0.07481 0.11264 118. BD*( 1)Al 1 -Cl 6 0.13488 0.02583 119(g),123(g),124(v),56(g) 117(g),120(g),55(g),93(g) 119. BD*( 1)Al 1 -Cl 7 0.13488 0.02583 118(g),124(g),123(v),56(g) 117(g),120(g),55(g),102(g) 120. BD*( 1)Al 1 -Cl 8 0.07894 0.10886 121. BD*( 1)Al 2 -Br 3 0.07481 0.11257 122. BD*( 1)Al 2 -Cl 5 0.07895 0.10885 123. BD*( 1)Al 2 -Cl 6 0.13487 0.02583 124(g),118(g),119(v),65(g) 121(g),122(g),64(g),93(g) 124. BD*( 1)Al 2 -Cl 7 0.13487 0.02583 123(g),119(g),118(v),65(g) 121(g),122(g),64(g),102(g) ------------------------------- Total Lewis 162.96700 ( 99.3701%) Valence non-Lewis 0.84700 ( 0.5165%) Rydberg non-Lewis 0.18601 ( 0.1134%) ------------------------------- Total unit 1 164.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-CX1-29-9-3\SP\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\21-Nov-2013\0\ \# rb3lyp/gen pop=(nbo,full) geom=connectivity pseudo=read gfinput\\op t-br-up-down energy\\0,1\Al,0,0.9463301,-1.31851816,0.\Al,0,-0.9459043 9,1.31834104,0.\Br,0,0.00051133,3.38686161,0.\Br,0,-0.00142974,-3.3862 7152,0.\Cl,0,-3.02436392,1.06612178,0.\Cl,0,0.00051133,0.00014289,1.62 740993\Cl,0,0.00051133,0.00014289,-1.62740993\Cl,0,3.02490657,-1.06748 7,0.\\Version=ES64L-G09RevD.01\State=1-A'\HF=-2352.4163161\RMSD=6.381e -09\Dipole=0.00052,-0.0000989,0.\Quadrupole=-2.5076469,-3.865145,6.372 7919,0.6284669,0.,0.\PG=CS [SG(Al2Br2Cl2),X(Cl2)]\\@ WE LEARN WISDOM FROM FAILURE MUCH MORE THAN FROM SUCCESS. WE DISCOVER WHAT WILL DO BY FINDING OUT WHAT WILL NOT DO... AND HE WHO NEVER MADE A MISTAKE NEVER MADE A DISCOVERY Job cpu time: 0 days 0 hours 0 minutes 31.2 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 21 14:58:31 2013.