Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/80359/Gau-5728.inp" -scrdir="/home/scan-user-1/run/80359/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 5729. 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 15-Oct-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5425839.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; ----------------------- Al2Cl4Br2 A MO Analysis ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl -1.74789 -2.68908 -0.00003 Cl 1.74806 2.68904 0.00006 Cl -0.00005 -0.00011 1.62719 Cl 0.00002 0.00023 -1.6273 Br -3.29186 0.79694 0.00005 Br 3.29176 -0.79704 -0.00002 Al 1.50421 0.60952 0.00023 Al -1.50412 -0.60935 -0.00021 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.747885 -2.689081 -0.000027 2 17 0 1.748059 2.689038 0.000056 3 17 0 -0.000054 -0.000112 1.627194 4 17 0 0.000021 0.000227 -1.627303 5 35 0 -3.291863 0.796941 0.000055 6 35 0 3.291759 -0.797037 -0.000022 7 13 0 1.504212 0.609516 0.000225 8 13 0 -1.504116 -0.609352 -0.000209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 6.414499 0.000000 3 Cl 3.596292 3.596527 0.000000 4 Cl 3.596606 3.596337 3.254497 0.000000 5 Br 3.812639 5.383387 3.757510 3.757598 0.000000 6 Br 5.383107 3.812575 3.757520 3.757554 6.773835 7 Al 4.632157 2.093771 2.298149 2.298407 4.799736 8 Al 2.093966 4.632065 2.298220 2.298139 2.274577 6 7 8 6 Br 0.000000 7 Al 2.274580 0.000000 8 Al 4.799546 3.245871 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.747885 2.689081 0.000027 2 17 0 1.748059 -2.689038 -0.000056 3 17 0 -0.000054 0.000112 -1.627194 4 17 0 0.000021 -0.000227 1.627303 5 35 0 -3.291863 -0.796941 -0.000055 6 35 0 3.291759 0.797037 0.000022 7 13 0 1.504212 -0.609516 -0.000225 8 13 0 -1.504116 0.609352 0.000209 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6236894 0.2264041 0.1891302 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 17 No pseudopotential on this center. 2 17 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 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 6 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 7 13 No pseudopotential on this center. 8 13 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 0.2518010000D+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 **** 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 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 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 **** 6 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 **** 7 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 **** 8 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 **** There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.9231370038 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.62D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41629855 A.U. after 12 cycles NFock= 12 Conv=0.48D-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 -- -101.59182-101.59179-101.53723-101.53720 -56.16348 Alpha occ. eigenvalues -- -56.16346 -9.52754 -9.52749 -9.47100 -9.47096 Alpha occ. eigenvalues -- -7.28552 -7.28550 -7.28464 -7.28462 -7.28121 Alpha occ. eigenvalues -- -7.28117 -7.23062 -7.23059 -7.22596 -7.22592 Alpha occ. eigenvalues -- -7.22574 -7.22571 -4.25132 -4.25130 -2.80531 Alpha occ. eigenvalues -- -2.80530 -2.80452 -2.80448 -2.80281 -2.80279 Alpha occ. eigenvalues -- -0.91064 -0.88774 -0.83727 -0.83553 -0.78032 Alpha occ. eigenvalues -- -0.77931 -0.51122 -0.50843 -0.46391 -0.43349 Alpha occ. eigenvalues -- -0.42997 -0.41232 -0.40892 -0.40139 -0.38860 Alpha occ. eigenvalues -- -0.37179 -0.35663 -0.35272 -0.34932 -0.34824 Alpha occ. eigenvalues -- -0.32585 -0.32054 -0.32037 -0.31846 Alpha virt. eigenvalues -- -0.06388 -0.04770 -0.03209 0.01404 0.01973 Alpha virt. eigenvalues -- 0.02803 0.03037 0.05056 0.08428 0.11546 Alpha virt. eigenvalues -- 0.13241 0.14618 0.15183 0.16960 0.18324 Alpha virt. eigenvalues -- 0.19615 0.27905 0.32943 0.33018 0.33248 Alpha virt. eigenvalues -- 0.33676 0.35196 0.37258 0.37426 0.37832 Alpha virt. eigenvalues -- 0.41236 0.43372 0.44138 0.47424 0.47872 Alpha virt. eigenvalues -- 0.49369 0.52524 0.53263 0.53312 0.53586 Alpha virt. eigenvalues -- 0.54346 0.55207 0.55375 0.58852 0.61790 Alpha virt. eigenvalues -- 0.61938 0.63471 0.63955 0.64568 0.64673 Alpha virt. eigenvalues -- 0.67042 0.68879 0.74318 0.79838 0.80542 Alpha virt. eigenvalues -- 0.81854 0.84459 0.84683 0.84806 0.85500 Alpha virt. eigenvalues -- 0.85654 0.86736 0.89812 0.95092 0.95464 Alpha virt. eigenvalues -- 0.96893 0.97991 1.05157 1.06557 1.09196 Alpha virt. eigenvalues -- 1.14459 1.25519 1.25840 19.29806 19.41003 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.59182-101.59179-101.53723-101.53720 -56.16348 1 1 Cl 1S 0.00011 0.00003 0.10853 0.99054 0.00000 2 2S -0.00001 0.00000 0.00138 0.01262 -0.00004 3 2PX 0.00001 0.00000 0.00000 0.00002 0.00000 4 2PY 0.00000 0.00000 -0.00001 -0.00007 0.00003 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00017 -0.00005 -0.00063 -0.00516 -0.00023 7 3PX -0.00006 -0.00002 0.00001 -0.00009 0.00000 8 3PY -0.00001 0.00000 0.00003 0.00024 -0.00010 9 3PZ 0.00001 -0.00003 0.00000 0.00000 0.00000 10 4S 0.00051 0.00014 0.00069 0.00468 0.00084 11 4PX 0.00029 0.00008 -0.00002 0.00033 0.00018 12 4PY -0.00011 -0.00003 -0.00014 -0.00102 -0.00048 13 4PZ -0.00004 0.00015 0.00000 0.00000 0.00000 14 5D 0 0.00000 0.00000 0.00000 -0.00003 -0.00008 15 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 5D-1 0.00000 -0.00002 0.00000 0.00000 0.00000 17 5D+2 0.00001 0.00000 -0.00001 -0.00005 -0.00014 18 5D-2 -0.00003 -0.00001 0.00000 -0.00003 -0.00005 19 2 Cl 1S 0.00011 0.00003 0.99054 -0.10854 0.00000 20 2S -0.00001 0.00000 0.01262 -0.00139 -0.00005 21 2PX -0.00001 0.00000 -0.00002 0.00001 0.00000 22 2PY 0.00000 0.00000 0.00007 -0.00001 -0.00004 23 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 3S -0.00017 -0.00005 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1.99964 56 2S 1.99720 57 2PX 1.99029 58 2PY 1.99166 59 2PZ 1.99077 60 3S 1.41452 61 3PX 1.18676 62 3PY 1.28862 63 3PZ 1.20445 64 4S 0.52863 65 4PX 0.47485 66 4PY 0.59802 67 4PZ 0.48006 68 5D 0 0.00321 69 5D+1 0.00640 70 5D-1 0.00242 71 5D+2 0.00090 72 5D-2 0.00082 73 5 Br 1S 0.48107 74 2S 1.47918 75 3PX 0.88002 76 3PY 0.92122 77 3PZ 0.96789 78 4PX 0.71454 79 4PY 0.78825 80 4PZ 0.91756 81 6 Br 1S 0.48107 82 2S 1.47918 83 3PX 0.88004 84 3PY 0.92120 85 3PZ 0.96789 86 4PX 0.71458 87 4PY 0.78821 88 4PZ 0.91756 89 7 Al 1S 1.99969 90 2S 1.99530 91 2PX 1.98734 92 2PY 1.98828 93 2PZ 1.98714 94 3S 0.83723 95 3PX 0.44314 96 3PY 0.50338 97 3PZ 0.33150 98 4S -0.06849 99 4PX 0.07099 100 4PY 0.02793 101 4PZ 0.06870 102 5D 0 0.04075 103 5D+1 0.07160 104 5D-1 0.05285 105 5D+2 0.08305 106 5D-2 0.08669 107 8 Al 1S 1.99969 108 2S 1.99530 109 2PX 1.98734 110 2PY 1.98828 111 2PZ 1.98714 112 3S 0.83723 113 3PX 0.44317 114 3PY 0.50332 115 3PZ 0.33151 116 4S -0.06850 117 4PX 0.07098 118 4PY 0.02794 119 4PZ 0.06871 120 5D 0 0.04076 121 5D+1 0.07161 122 5D-1 0.05284 123 5D+2 0.08305 124 5D-2 0.08667 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.823294 -0.000003 -0.018508 -0.018496 -0.017316 0.000001 2 Cl -0.000003 16.823081 -0.018496 -0.018505 0.000001 -0.017316 3 Cl -0.018508 -0.018496 16.883920 -0.050054 -0.018012 -0.018012 4 Cl -0.018496 -0.018505 -0.050054 16.884024 -0.018009 -0.018011 5 Br -0.017316 0.000001 -0.018012 -0.018009 6.756359 -0.000003 6 Br 0.000001 -0.017316 -0.018012 -0.018011 -0.000003 6.756356 7 Al -0.004644 0.419837 0.199185 0.199088 -0.001663 0.448362 8 Al 0.419778 -0.004643 0.199128 0.199191 0.448363 -0.001662 7 8 1 Cl -0.004644 0.419778 2 Cl 0.419837 -0.004643 3 Cl 0.199185 0.199128 4 Cl 0.199088 0.199191 5 Br -0.001663 0.448363 6 Br 0.448362 -0.001662 7 Al 11.290858 -0.043951 8 Al -0.043951 11.290845 Mulliken charges: 1 1 Cl -0.184107 2 Cl -0.183956 3 Cl -0.159150 4 Cl -0.159229 5 Br -0.149720 6 Br -0.149715 7 Al 0.492927 8 Al 0.492951 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.184107 2 Cl -0.183956 3 Cl -0.159150 4 Cl -0.159229 5 Br -0.149720 6 Br -0.149715 7 Al 0.492927 8 Al 0.492951 Electronic spatial extent (au): = 2637.1469 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0011 Y= -0.0016 Z= -0.0004 Tot= 0.0020 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.9558 YY= -114.5749 ZZ= -102.9086 XY= 0.3440 XZ= -0.0019 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4761 YY= -3.0951 ZZ= 8.5712 XY= 0.3440 XZ= -0.0019 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0039 YYY= -0.0092 ZZZ= -0.0030 XYY= 0.0064 XXY= -0.0039 XXZ= -0.0002 XZZ= 0.0002 YZZ= -0.0002 YYZ= -0.0004 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3051.7974 YYYY= -1434.3961 ZZZZ= -521.3880 XXXY= 194.2203 XXXZ= 0.0130 YYYX= 216.2739 YYYZ= -0.0057 ZZZX= 0.0076 ZZZY= 0.0004 XXYY= -743.5846 XXZZ= -568.9566 YYZZ= -325.8076 XXYZ= 0.0049 YYXZ= 0.0086 ZZXY= 54.2249 N-N= 8.239231370038D+02 E-N=-7.231274350041D+03 KE= 2.329923920301D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.591819 137.057923 2 O -101.591795 137.060562 3 O -101.537234 137.060441 4 O -101.537203 137.060647 5 O -56.163482 79.221849 6 O -56.163464 79.224100 7 O -9.527544 21.697939 8 O -9.527486 21.705237 9 O -9.470997 21.704835 10 O -9.470958 21.706081 11 O -7.285519 20.530271 12 O -7.285498 20.532498 13 O -7.284638 20.538075 14 O -7.284622 20.539325 15 O -7.281208 20.542751 16 O -7.281174 20.547473 17 O -7.230621 20.535384 18 O -7.230588 20.535401 19 O -7.225957 20.546612 20 O -7.225924 20.546647 21 O -7.225742 20.544660 22 O -7.225707 20.545009 23 O -4.251319 10.834847 24 O -4.251301 10.837920 25 O -2.805308 9.814122 26 O -2.805301 9.814104 27 O -2.804517 9.805542 28 O -2.804484 9.805811 29 O -2.802807 9.804229 30 O -2.802795 9.805439 31 O -0.910638 2.878622 32 O -0.887736 3.150194 33 O -0.837273 3.022771 34 O -0.835533 3.070289 35 O -0.780322 0.524493 36 O -0.779312 0.532392 37 O -0.511221 1.854002 38 O -0.508429 2.053873 39 O -0.463910 2.082161 40 O -0.433494 1.941428 41 O -0.429975 1.975894 42 O -0.412321 2.468801 43 O -0.408924 2.056162 44 O -0.401389 2.255097 45 O -0.388602 1.284397 46 O -0.371792 1.568473 47 O -0.356634 2.125279 48 O -0.352715 1.983362 49 O -0.349316 2.056208 50 O -0.348240 2.295431 51 O -0.325849 0.731631 52 O -0.320538 0.794713 53 O -0.320374 0.850181 54 O -0.318459 0.900369 55 V -0.063877 1.934922 56 V -0.047698 2.318814 57 V -0.032087 1.323842 58 V 0.014044 1.011536 59 V 0.019729 1.488790 60 V 0.028026 1.484235 61 V 0.030373 1.265109 62 V 0.050563 1.090497 63 V 0.084277 1.049135 64 V 0.115461 1.120742 65 V 0.132411 1.262555 66 V 0.146177 1.226972 67 V 0.151825 1.473016 68 V 0.169596 1.452652 69 V 0.183238 1.455080 70 V 0.196149 0.994941 71 V 0.279047 1.480390 72 V 0.329430 1.758139 73 V 0.330176 2.238338 74 V 0.332479 1.668402 75 V 0.336761 1.487630 76 V 0.351965 1.518068 77 V 0.372584 1.272079 78 V 0.374263 1.341099 79 V 0.378321 2.008606 80 V 0.412356 2.011723 81 V 0.433721 1.718827 82 V 0.441380 1.611879 83 V 0.474245 2.240925 84 V 0.478720 2.155560 85 V 0.493685 2.501292 86 V 0.525244 1.691305 87 V 0.532628 2.207513 88 V 0.533120 2.741888 89 V 0.535857 1.854793 90 V 0.543460 2.416288 91 V 0.552069 2.533979 92 V 0.553748 2.902067 93 V 0.588516 1.639549 94 V 0.617901 2.013680 95 V 0.619376 2.105970 96 V 0.634705 3.026153 97 V 0.639553 2.273579 98 V 0.645679 2.180750 99 V 0.646733 1.888862 100 V 0.670424 3.286745 101 V 0.688791 2.780637 102 V 0.743177 2.606013 103 V 0.798376 2.667689 104 V 0.805420 2.650482 105 V 0.818536 2.694733 106 V 0.844593 2.685928 107 V 0.846831 2.638026 108 V 0.848056 2.656999 109 V 0.854995 2.642690 110 V 0.856535 2.640598 111 V 0.867356 2.667482 112 V 0.898117 2.660171 113 V 0.950922 2.669281 114 V 0.954640 2.688903 115 V 0.968926 2.734243 116 V 0.979914 2.694581 117 V 1.051570 3.076310 118 V 1.065574 3.291953 119 V 1.091962 2.864100 120 V 1.144594 2.931047 121 V 1.255187 3.174330 122 V 1.258397 3.167952 123 V 19.298059 4.376327 124 V 19.410032 4.380314 Total kinetic energy from orbitals= 2.329923920301D+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: Al2Cl4Br2 A MO Analysis 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 Cl 1 S Cor( 1S) 2.00000 -100.87462 2 Cl 1 S Cor( 2S) 1.99977 -9.78050 3 Cl 1 S Val( 3S) 1.88591 -1.09757 4 Cl 1 S Ryd( 4S) 0.00018 0.68558 5 Cl 1 px Cor( 2p) 1.99998 -7.22189 6 Cl 1 px Val( 3p) 1.92721 -0.34160 7 Cl 1 px Ryd( 4p) 0.00030 0.56029 8 Cl 1 py Cor( 2p) 1.99994 -7.22620 9 Cl 1 py Val( 3p) 1.74396 -0.37615 10 Cl 1 py Ryd( 4p) 0.00127 0.48549 11 Cl 1 pz Cor( 2p) 1.99999 -7.22205 12 Cl 1 pz Val( 3p) 1.92296 -0.34328 13 Cl 1 pz Ryd( 4p) 0.00035 0.50878 14 Cl 1 dxy Ryd( 3d) 0.00141 0.89582 15 Cl 1 dxz Ryd( 3d) 0.00003 0.85194 16 Cl 1 dyz Ryd( 3d) 0.00127 0.88599 17 Cl 1 dx2y2 Ryd( 3d) 0.00248 1.00801 18 Cl 1 dz2 Ryd( 3d) 0.00084 0.90601 19 Cl 2 S Cor( 1S) 2.00000 -100.87466 20 Cl 2 S Cor( 2S) 1.99977 -9.78047 21 Cl 2 S Val( 3S) 1.88588 -1.09764 22 Cl 2 S Ryd( 4S) 0.00018 0.68557 23 Cl 2 px Cor( 2p) 1.99998 -7.22192 24 Cl 2 px Val( 3p) 1.92719 -0.34164 25 Cl 2 px Ryd( 4p) 0.00030 0.56028 26 Cl 2 py Cor( 2p) 1.99994 -7.22623 27 Cl 2 py Val( 3p) 1.74400 -0.37620 28 Cl 2 py Ryd( 4p) 0.00127 0.48544 29 Cl 2 pz Cor( 2p) 1.99999 -7.22209 30 Cl 2 pz Val( 3p) 1.92294 -0.34332 31 Cl 2 pz Ryd( 4p) 0.00035 0.50876 32 Cl 2 dxy Ryd( 3d) 0.00141 0.89582 33 Cl 2 dxz Ryd( 3d) 0.00003 0.85190 34 Cl 2 dyz Ryd( 3d) 0.00127 0.88598 35 Cl 2 dx2y2 Ryd( 3d) 0.00248 1.00804 36 Cl 2 dz2 Ryd( 3d) 0.00084 0.90599 37 Cl 3 S Cor( 1S) 2.00000 -100.72225 38 Cl 3 S Cor( 2S) 1.99979 -10.05690 39 Cl 3 S Val( 3S) 1.86631 -1.13329 40 Cl 3 S Ryd( 4S) 0.00066 0.70254 41 Cl 3 px Cor( 2p) 1.99994 -7.28003 42 Cl 3 px Val( 3p) 1.78950 -0.41276 43 Cl 3 px Ryd( 4p) 0.00015 0.62428 44 Cl 3 py Cor( 2p) 1.99998 -7.27717 45 Cl 3 py Val( 3p) 1.92632 -0.39960 46 Cl 3 py Ryd( 4p) 0.00013 0.52812 47 Cl 3 pz Cor( 2p) 1.99997 -7.27988 48 Cl 3 pz Val( 3p) 1.84084 -0.42391 49 Cl 3 pz Ryd( 4p) 0.00024 0.52243 50 Cl 3 dxy Ryd( 3d) 0.00036 0.83428 51 Cl 3 dxz Ryd( 3d) 0.00315 0.93976 52 Cl 3 dyz Ryd( 3d) 0.00151 0.83026 53 Cl 3 dx2y2 Ryd( 3d) 0.00040 0.83589 54 Cl 3 dz2 Ryd( 3d) 0.00193 0.83363 55 Cl 4 S Cor( 1S) 2.00000 -100.72224 56 Cl 4 S Cor( 2S) 1.99979 -10.05690 57 Cl 4 S Val( 3S) 1.86633 -1.13327 58 Cl 4 S Ryd( 4S) 0.00066 0.70254 59 Cl 4 px Cor( 2p) 1.99994 -7.28002 60 Cl 4 px Val( 3p) 1.78951 -0.41274 61 Cl 4 px Ryd( 4p) 0.00015 0.62429 62 Cl 4 py Cor( 2p) 1.99998 -7.27715 63 Cl 4 py Val( 3p) 1.92633 -0.39958 64 Cl 4 py Ryd( 4p) 0.00013 0.52812 65 Cl 4 pz Cor( 2p) 1.99997 -7.27987 66 Cl 4 pz Val( 3p) 1.84083 -0.42389 67 Cl 4 pz Ryd( 4p) 0.00024 0.52245 68 Cl 4 dxy Ryd( 3d) 0.00036 0.83428 69 Cl 4 dxz Ryd( 3d) 0.00315 0.93974 70 Cl 4 dyz Ryd( 3d) 0.00151 0.83026 71 Cl 4 dx2y2 Ryd( 3d) 0.00040 0.83589 72 Cl 4 dz2 Ryd( 3d) 0.00193 0.83364 73 Br 5 S Val( 4S) 1.89089 -0.71012 74 Br 5 S Ryd( 5S) 0.00002 19.04901 75 Br 5 px Val( 4p) 1.75797 -0.32307 76 Br 5 px Ryd( 5p) 0.00065 0.60298 77 Br 5 py Val( 4p) 1.82761 -0.31837 78 Br 5 py Ryd( 5p) 0.00057 0.57334 79 Br 5 pz Val( 4p) 1.91942 -0.31196 80 Br 5 pz Ryd( 5p) 0.00023 0.55459 81 Br 6 S Val( 4S) 1.89090 -0.71013 82 Br 6 S Ryd( 5S) 0.00002 19.04905 83 Br 6 px Val( 4p) 1.75801 -0.32307 84 Br 6 px Ryd( 5p) 0.00065 0.60298 85 Br 6 py Val( 4p) 1.82756 -0.31838 86 Br 6 py Ryd( 5p) 0.00057 0.57333 87 Br 6 pz Val( 4p) 1.91942 -0.31196 88 Br 6 pz Ryd( 5p) 0.00023 0.55458 89 Al 7 S Cor( 1S) 2.00000 -55.60929 90 Al 7 S Cor( 2S) 1.99944 -4.77033 91 Al 7 S Val( 3S) 0.63385 -0.22836 92 Al 7 S Ryd( 4S) 0.00112 0.18505 93 Al 7 px Cor( 2p) 1.99993 -2.80154 94 Al 7 px Val( 3p) 0.33532 -0.02359 95 Al 7 px Ryd( 4p) 0.00697 0.20397 96 Al 7 py Cor( 2p) 1.99995 -2.79921 97 Al 7 py Val( 3p) 0.34199 -0.02033 98 Al 7 py Ryd( 4p) 0.00828 0.20709 99 Al 7 pz Cor( 2p) 1.99992 -2.80336 100 Al 7 pz Val( 3p) 0.29869 -0.06808 101 Al 7 pz Ryd( 4p) 0.00415 0.14224 102 Al 7 dxy Ryd( 3d) 0.01550 0.48057 103 Al 7 dxz Ryd( 3d) 0.01047 0.48617 104 Al 7 dyz Ryd( 3d) 0.00894 0.42105 105 Al 7 dx2y2 Ryd( 3d) 0.01399 0.49905 106 Al 7 dz2 Ryd( 3d) 0.00509 0.46661 107 Al 8 S Cor( 1S) 2.00000 -55.60931 108 Al 8 S Cor( 2S) 1.99944 -4.77031 109 Al 8 S Val( 3S) 0.63387 -0.22835 110 Al 8 S Ryd( 4S) 0.00112 0.18503 111 Al 8 px Cor( 2p) 1.99993 -2.80154 112 Al 8 px Val( 3p) 0.33532 -0.02357 113 Al 8 px Ryd( 4p) 0.00697 0.20401 114 Al 8 py Cor( 2p) 1.99995 -2.79920 115 Al 8 py Val( 3p) 0.34199 -0.02034 116 Al 8 py Ryd( 4p) 0.00828 0.20707 117 Al 8 pz Cor( 2p) 1.99992 -2.80335 118 Al 8 pz Val( 3p) 0.29868 -0.06806 119 Al 8 pz Ryd( 4p) 0.00415 0.14225 120 Al 8 dxy Ryd( 3d) 0.01550 0.48057 121 Al 8 dxz Ryd( 3d) 0.01047 0.48620 122 Al 8 dyz Ryd( 3d) 0.00893 0.42107 123 Al 8 dx2y2 Ryd( 3d) 0.01399 0.49903 124 Al 8 dz2 Ryd( 3d) 0.00509 0.46661 [ 56 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 -0.48787 9.99968 7.48005 0.00814 17.48787 Cl 2 -0.48782 9.99968 7.48000 0.00814 17.48782 Cl 3 -0.43119 9.99969 7.42297 0.00853 17.43119 Cl 4 -0.43121 9.99969 7.42299 0.00853 17.43121 Br 5 -0.39736 28.00000 7.39589 0.00147 35.39736 Br 6 -0.39736 28.00000 7.39588 0.00147 35.39736 Al 7 1.31641 9.99924 1.60986 0.07450 11.68359 Al 8 1.31640 9.99924 1.60987 0.07450 11.68360 ======================================================================= * Total * 0.00000 115.99721 47.81750 0.18529 164.00000 Natural Population -------------------------------------------------------- Effective Core 56.00000 Core 59.99721 ( 99.9953% of 60) Valence 47.81750 ( 99.6198% of 48) Natural Minimal Basis 163.81471 ( 99.8870% of 164) Natural Rydberg Basis 0.18529 ( 0.1130% of 164) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3S( 1.89)3p( 5.59)3d( 0.01) Cl 2 [core]3S( 1.89)3p( 5.59)3d( 0.01) Cl 3 [core]3S( 1.87)3p( 5.56)3d( 0.01) Cl 4 [core]3S( 1.87)3p( 5.56)3d( 0.01) Br 5 [core]4S( 1.89)4p( 5.50) Br 6 [core]4S( 1.89)4p( 5.50) Al 7 [core]3S( 0.63)3p( 0.98)3d( 0.05)4p( 0.02) Al 8 [core]3S( 0.63)3p( 0.98)3d( 0.05)4p( 0.02) 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) 1.90 162.96698 1.03302 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 46.96979 ( 97.854% of 48) ================== ============================ Total Lewis 162.96698 ( 99.370% of 164) ----------------------------------------------------- Valence non-Lewis 0.84702 ( 0.516% of 164) Rydberg non-Lewis 0.18600 ( 0.113% of 164) ================== ============================ Total non-Lewis 1.03302 ( 0.630% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97670) BD ( 1)Cl 1 -Al 8 ( 82.68%) 0.9093*Cl 1 s( 28.98%)p 2.44( 70.84%)d 0.01( 0.19%) 0.0000 0.0000 -0.5383 0.0003 0.0000 -0.1028 0.0000 0.0000 0.8350 -0.0254 0.0000 -0.0001 0.0000 0.0095 0.0000 0.0000 0.0363 0.0212 ( 17.32%) 0.4162*Al 8 s( 29.96%)p 2.25( 67.41%)d 0.09( 2.63%) 0.0000 0.0001 -0.5472 0.0127 0.0000 0.1359 0.0057 0.0000 -0.8081 -0.0507 0.0000 0.0000 0.0000 0.0235 0.0000 0.0000 0.1444 0.0702 2. (1.97670) BD ( 1)Cl 2 -Al 7 ( 82.68%) 0.9093*Cl 2 s( 28.99%)p 2.44( 70.83%)d 0.01( 0.19%) 0.0000 0.0000 0.5384 -0.0003 0.0000 -0.1028 0.0000 0.0000 0.8349 -0.0254 0.0000 -0.0001 0.0000 -0.0095 0.0000 0.0000 -0.0363 -0.0212 ( 17.32%) 0.4162*Al 7 s( 29.96%)p 2.25( 67.41%)d 0.09( 2.63%) 0.0000 -0.0001 0.5472 -0.0127 0.0000 0.1359 0.0057 0.0000 -0.8081 -0.0506 0.0000 0.0000 0.0000 -0.0235 0.0000 0.0000 -0.1444 -0.0702 3. (1.96824) BD ( 1)Cl 3 -Al 7 ( 87.94%) 0.9378*Cl 3 s( 22.77%)p 3.39( 77.10%)d 0.01( 0.14%) 0.0000 -0.0002 0.4771 0.0078 0.0000 0.6569 0.0005 0.0000 -0.2602 -0.0002 0.0000 0.5213 -0.0048 -0.0070 0.0288 -0.0115 0.0075 0.0175 ( 12.06%) 0.3472*Al 7 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 -0.0010 0.4486 0.0129 0.0002 -0.4961 -0.0153 -0.0001 0.2067 0.0046 -0.0002 -0.6894 -0.0461 -0.0619 0.1381 -0.0590 0.0618 0.0446 4. (1.96824) BD ( 1)Cl 3 -Al 8 ( 87.94%) 0.9378*Cl 3 s( 22.77%)p 3.39( 77.09%)d 0.01( 0.14%) 0.0000 0.0002 -0.4771 -0.0078 0.0000 0.6568 0.0005 0.0000 -0.2600 -0.0002 0.0000 -0.5215 0.0048 0.0070 0.0288 -0.0115 -0.0075 -0.0175 ( 12.06%) 0.3472*Al 8 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 0.0010 -0.4485 -0.0129 0.0002 -0.4960 -0.0153 -0.0001 0.2066 0.0046 0.0002 0.6895 0.0461 0.0619 0.1381 -0.0590 -0.0618 -0.0447 5. (1.96823) BD ( 1)Cl 4 -Al 7 ( 87.95%) 0.9378*Cl 4 s( 22.76%)p 3.39( 77.10%)d 0.01( 0.14%) 0.0000 -0.0002 0.4770 0.0078 0.0000 0.6568 0.0005 0.0000 -0.2600 -0.0002 0.0000 -0.5215 0.0048 -0.0070 -0.0288 0.0115 0.0075 0.0175 ( 12.05%) 0.3472*Al 7 s( 20.13%)p 3.81( 76.65%)d 0.16( 3.22%) 0.0000 -0.0010 0.4485 0.0129 0.0002 -0.4960 -0.0153 -0.0001 0.2066 0.0046 0.0002 0.6895 0.0461 -0.0619 -0.1381 0.0590 0.0618 0.0447 6. (1.96824) BD ( 1)Cl 4 -Al 8 ( 87.94%) 0.9378*Cl 4 s( 22.77%)p 3.39( 77.09%)d 0.01( 0.14%) 0.0000 0.0002 -0.4771 -0.0078 0.0000 0.6568 0.0005 0.0000 -0.2601 -0.0002 0.0000 0.5214 -0.0048 0.0070 -0.0288 0.0115 -0.0075 -0.0175 ( 12.06%) 0.3473*Al 8 s( 20.14%)p 3.80( 76.64%)d 0.16( 3.22%) 0.0000 0.0010 -0.4486 -0.0129 0.0002 -0.4960 -0.0153 -0.0001 0.2067 0.0046 -0.0002 -0.6894 -0.0461 0.0619 -0.1381 0.0590 -0.0618 -0.0447 7. (1.96927) BD ( 1)Br 5 -Al 8 ( 78.90%) 0.8882*Br 5 s( 21.65%)p 3.62( 78.35%) 0.4653 0.0010 0.7004 0.0182 0.5407 0.0170 0.0001 0.0000 ( 21.10%) 0.4594*Al 8 s( 29.64%)p 2.29( 67.81%)d 0.09( 2.55%) 0.0000 -0.0001 0.5444 -0.0002 -0.0001 -0.6688 -0.0475 0.0000 -0.4766 -0.0365 0.0000 0.0000 0.0000 0.1428 0.0000 0.0000 0.0234 -0.0674 8. (1.96927) BD ( 1)Br 6 -Al 7 ( 78.90%) 0.8882*Br 6 s( 21.65%)p 3.62( 78.35%) -0.4653 -0.0010 0.7003 0.0182 0.5408 0.0170 0.0001 0.0000 ( 21.10%) 0.4594*Al 7 s( 29.64%)p 2.29( 67.81%)d 0.09( 2.55%) 0.0000 0.0001 -0.5444 0.0002 -0.0001 -0.6688 -0.0475 0.0000 -0.4767 -0.0365 0.0000 0.0000 0.0000 -0.1428 0.0000 0.0000 -0.0233 0.0674 9. (2.00000) CR ( 1)Cl 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. (1.99977) CR ( 2)Cl 1 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99998) CR ( 3)Cl 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. (1.99994) CR ( 4)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99999) CR ( 5)Cl 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 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.99998) CR ( 3)Cl 2 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 17. (1.99994) CR ( 4)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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. (1.99979) CR ( 2)Cl 3 s(100.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99994) CR ( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99998) CR ( 4)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99997) CR ( 5)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (2.00000) CR ( 1)Cl 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99979) CR ( 2)Cl 4 s(100.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99994) CR ( 3)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.99998) CR ( 4)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. (1.99997) CR ( 5)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. (2.00000) CR ( 1)Al 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. (1.99943) CR ( 2)Al 7 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0010 0.0000 0.0000 -0.0009 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0001 0.0001 31. (1.99993) CR ( 3)Al 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 -1.0000 -0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. (1.99995) CR ( 4)Al 7 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 33. (1.99991) CR ( 5)Al 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 34. (2.00000) CR ( 1)Al 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. (1.99943) CR ( 2)Al 8 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0010 0.0000 0.0000 0.0009 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0001 0.0001 36. (1.99993) CR ( 3)Al 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 1.0000 0.0002 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. (1.99995) CR ( 4)Al 8 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 38. (1.99991) CR ( 5)Al 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 -0.0003 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 39. (1.98350) LP ( 1)Cl 1 s( 70.99%)p 0.41( 28.99%)d 0.00( 0.02%) 0.0000 -0.0004 0.8426 0.0004 0.0000 -0.0556 0.0003 0.0002 0.5355 -0.0083 0.0000 0.0000 0.0000 0.0027 0.0000 0.0000 0.0109 0.0066 40. (1.93153) LP ( 2)Cl 1 s( 0.01%)p 1.00( 99.93%)d 0.00( 0.06%) 0.0000 0.0000 0.0086 -0.0007 0.0000 -0.9928 -0.0109 0.0000 -0.1166 -0.0012 0.0000 0.0002 0.0000 0.0239 0.0000 0.0000 -0.0067 0.0004 41. (1.92443) LP ( 3)Cl 1 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.9996 0.0116 0.0000 0.0031 -0.0248 0.0000 0.0000 42. (1.98350) LP ( 1)Cl 2 s( 70.99%)p 0.41( 29.00%)d 0.00( 0.02%) 0.0000 -0.0004 0.8425 0.0004 0.0000 0.0556 -0.0003 -0.0002 -0.5355 0.0083 0.0000 0.0000 0.0000 0.0027 0.0000 0.0000 0.0109 0.0066 43. (1.93151) LP ( 2)Cl 2 s( 0.01%)p 1.00( 99.93%)d 0.00( 0.06%) 0.0000 0.0000 0.0087 -0.0007 0.0000 0.9928 0.0109 0.0000 0.1167 0.0012 0.0000 0.0001 0.0000 0.0240 0.0000 0.0000 -0.0067 0.0004 44. (1.92440) LP ( 3)Cl 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.9996 0.0117 0.0000 -0.0031 0.0248 0.0000 0.0000 45. (1.98242) LP ( 1)Cl 3 s( 54.47%)p 0.84( 45.50%)d 0.00( 0.03%) 0.0000 -0.0002 0.7380 -0.0089 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 -0.6745 0.0037 -0.0003 0.0000 0.0000 0.0003 -0.0171 46. (1.95288) LP ( 2)Cl 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.3681 0.0020 -0.0001 0.9295 0.0054 0.0000 0.0001 0.0000 0.0000 0.0084 0.0215 0.0000 0.0000 47. (1.98242) LP ( 1)Cl 4 s( 54.48%)p 0.84( 45.49%)d 0.00( 0.03%) 0.0000 -0.0002 0.7380 -0.0089 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0001 0.6745 -0.0037 -0.0003 0.0000 0.0000 0.0003 -0.0171 48. (1.95289) LP ( 2)Cl 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.3681 0.0020 -0.0001 0.9295 0.0054 0.0000 0.0001 0.0000 0.0000 -0.0084 -0.0215 0.0000 0.0000 49. (1.97996) LP ( 1)Br 5 s( 78.29%)p 0.28( 21.71%) 0.8848 -0.0005 -0.3540 -0.0014 -0.3029 -0.0012 0.0000 0.0000 50. (1.92813) LP ( 2)Br 5 s( 0.04%)p99.99( 99.96%) 0.0208 0.0003 -0.6195 0.0055 0.7847 -0.0068 -0.0004 0.0000 51. (1.91961) LP ( 3)Br 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0003 0.0000 0.0002 0.0000 1.0000 -0.0099 52. (1.97996) LP ( 1)Br 6 s( 78.30%)p 0.28( 21.70%) 0.8848 -0.0005 0.3539 0.0014 0.3029 0.0012 0.0000 0.0000 53. (1.92813) LP ( 2)Br 6 s( 0.04%)p99.99( 99.96%) 0.0208 0.0003 0.6196 -0.0055 -0.7846 0.0068 0.0006 0.0000 54. (1.91960) LP ( 3)Br 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0004 0.0000 0.0004 0.0000 1.0000 -0.0099 55. (0.00027) RY*( 1)Cl 1 s( 60.63%)p 0.15( 9.10%)d 0.50( 30.27%) 0.0000 0.0000 0.0013 0.7786 0.0000 -0.0149 0.2048 0.0000 -0.0079 -0.2209 0.0000 0.0000 0.0000 -0.5342 0.0000 0.0000 0.0732 0.1096 56. (0.00015) RY*( 2)Cl 1 s( 7.93%)p 2.80( 22.23%)d 8.81( 69.84%) 0.0000 0.0000 -0.0082 0.2815 0.0000 0.0050 0.4671 0.0000 0.0292 0.0573 0.0000 0.0000 -0.0005 0.4033 0.0000 -0.0004 -0.6348 -0.3644 57. (0.00011) RY*( 3)Cl 1 s( 0.00%)p 1.00( 46.04%)d 1.17( 53.96%) 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0105 0.6785 0.0003 -0.0720 0.7310 -0.0005 -0.0003 58. (0.00012) RY*( 4)Cl 1 s( 1.17%)p50.87( 59.29%)d33.94( 39.55%) 0.0000 0.0000 0.0100 0.1075 0.0000 0.0171 0.0053 0.0000 -0.0356 -0.7689 0.0000 0.0000 -0.0001 0.5510 -0.0001 0.0001 0.1997 0.2281 59. (0.00007) RY*( 5)Cl 1 s( 0.00%)p 1.00( 50.15%)d 0.99( 49.85%) 60. (0.00004) RY*( 6)Cl 1 s( 7.18%)p10.02( 71.90%)d 2.92( 20.92%) 61. (0.00001) RY*( 7)Cl 1 s( 21.10%)p 1.33( 28.03%)d 2.41( 50.87%) 62. (0.00001) RY*( 8)Cl 1 s( 0.00%)p 1.00( 3.87%)d24.83( 96.13%) 63. (0.00000) RY*( 9)Cl 1 s( 2.02%)p 4.81( 9.69%)d43.81( 88.29%) 64. (0.00027) RY*( 1)Cl 2 s( 60.60%)p 0.15( 9.10%)d 0.50( 30.30%) 0.0000 0.0000 0.0013 0.7785 0.0000 0.0149 -0.2045 0.0000 0.0079 0.2210 0.0000 0.0000 0.0000 -0.5344 0.0000 0.0000 0.0736 0.1098 65. (0.00015) RY*( 2)Cl 2 s( 7.95%)p 2.80( 22.25%)d 8.78( 69.79%) 0.0000 0.0000 -0.0082 0.2819 0.0000 -0.0050 -0.4673 0.0000 -0.0292 -0.0570 0.0000 0.0000 0.0004 0.4031 0.0000 -0.0004 -0.6347 -0.3643 66. (0.00011) RY*( 3)Cl 2 s( 0.00%)p 1.00( 46.04%)d 1.17( 53.96%) 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0105 -0.6784 0.0003 -0.0720 0.7310 -0.0005 -0.0003 67. (0.00012) RY*( 4)Cl 2 s( 1.17%)p50.86( 59.27%)d33.95( 39.56%) 0.0000 0.0000 0.0100 0.1075 0.0000 -0.0171 -0.0052 0.0000 0.0356 0.7688 0.0000 0.0000 0.0000 0.5510 0.0000 0.0000 0.1998 0.2282 68. (0.00007) RY*( 5)Cl 2 s( 0.00%)p 1.00( 50.15%)d 0.99( 49.85%) 69. (0.00004) RY*( 6)Cl 2 s( 7.18%)p10.01( 71.89%)d 2.92( 20.93%) 70. (0.00001) RY*( 7)Cl 2 s( 21.11%)p 1.33( 28.04%)d 2.41( 50.85%) 71. (0.00001) RY*( 8)Cl 2 s( 0.00%)p 1.00( 3.87%)d24.81( 96.13%) 72. (0.00000) RY*( 9)Cl 2 s( 2.02%)p 4.81( 9.70%)d43.80( 88.29%) 73. (0.00039) RY*( 1)Cl 3 s( 0.35%)p25.59( 9.00%)d99.99( 90.64%) 0.0000 0.0000 -0.0006 0.0593 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0216 0.2993 -0.2240 -0.0001 0.0002 0.4022 -0.8333 74. (0.00035) RY*( 2)Cl 3 s( 67.51%)p 0.22( 14.69%)d 0.26( 17.80%) 0.0000 0.0000 0.0005 0.8217 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0105 0.3831 -0.2273 -0.0002 0.0000 -0.3436 0.0911 75. (0.00026) RY*( 3)Cl 3 s( 10.75%)p 0.32( 3.44%)d 7.99( 85.82%) 0.0000 0.0000 0.0003 0.3278 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0001 0.0000 -0.0073 0.1853 0.7217 0.0000 -0.0002 0.5570 0.1645 76. (0.00026) RY*( 4)Cl 3 s( 0.00%)p 1.00( 9.56%)d 9.46( 90.44%) 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0392 0.2785 0.0000 0.0148 -0.1276 0.0000 0.0000 0.0002 0.0000 0.8992 -0.3097 -0.0001 -0.0002 77. (0.00018) RY*( 5)Cl 3 s( 0.00%)p 1.00( 47.45%)d 1.11( 52.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0132 -0.6241 0.0000 -0.0124 0.2911 0.0000 0.0000 0.0000 -0.0001 0.4342 0.5805 0.0000 0.0001 78. (0.00014) RY*( 6)Cl 3 s( 0.00%)p 1.00( 43.56%)d 1.30( 56.44%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0037 0.5620 0.0000 -0.0184 -0.3457 0.0000 0.0000 0.0000 0.0003 0.0359 0.7504 0.0001 0.0002 79. (0.00014) RY*( 7)Cl 3 s( 12.77%)p 2.90( 37.09%)d 3.93( 50.13%) 0.0000 0.0000 -0.0091 0.3573 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 -0.0220 -0.6086 -0.4475 0.0001 -0.0001 0.5193 0.1772 80. (0.00005) RY*( 8)Cl 3 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) 81. (0.00002) RY*( 9)Cl 3 s( 8.61%)p 4.17( 35.90%)d 6.45( 55.49%) 82. (0.00039) RY*( 1)Cl 4 s( 0.36%)p25.05( 9.03%)d99.99( 90.61%) 0.0000 0.0000 -0.0006 0.0600 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0216 -0.2997 -0.2242 -0.0001 0.0001 0.4019 -0.8332 83. (0.00035) RY*( 2)Cl 4 s( 67.53%)p 0.22( 14.68%)d 0.26( 17.79%) 0.0000 0.0000 0.0005 0.8218 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0105 -0.3829 -0.2267 -0.0003 0.0000 -0.3436 0.0919 84. (0.00026) RY*( 3)Cl 4 s( 10.72%)p 0.32( 3.43%)d 8.01( 85.85%) 0.0000 0.0000 0.0003 0.3274 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0073 -0.1850 0.7218 0.0000 0.0000 0.5572 0.1645 85. (0.00026) RY*( 4)Cl 4 s( 0.00%)p 1.00( 9.58%)d 9.44( 90.42%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0392 -0.2787 0.0000 -0.0148 0.1277 0.0000 0.0000 -0.0003 0.0000 0.8990 -0.3098 -0.0002 -0.0001 86. (0.00018) RY*( 5)Cl 4 s( 0.00%)p 1.00( 47.48%)d 1.11( 52.52%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0132 0.6241 0.0000 0.0124 -0.2914 0.0000 0.0000 -0.0002 0.0000 0.4344 0.5801 -0.0001 0.0002 87. (0.00014) RY*( 6)Cl 4 s( 0.00%)p 1.00( 43.52%)d 1.30( 56.48%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0037 0.5618 0.0000 -0.0184 -0.3454 0.0000 0.0000 0.0000 0.0000 -0.0359 -0.7507 0.0001 0.0000 88. (0.00014) RY*( 7)Cl 4 s( 12.77%)p 2.90( 37.10%)d 3.93( 50.13%) 0.0000 0.0000 -0.0091 0.3572 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0220 0.6087 -0.4475 0.0003 0.0000 0.5193 0.1771 89. (0.00005) RY*( 8)Cl 4 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) 90. (0.00002) RY*( 9)Cl 4 s( 8.61%)p 4.17( 35.89%)d 6.45( 55.50%) 91. (0.00007) RY*( 1)Br 5 s( 13.25%)p 6.54( 86.75%) 92. (0.00005) RY*( 2)Br 5 s( 2.71%)p35.96( 97.29%) 93. (0.00004) RY*( 3)Br 5 s( 0.00%)p 1.00(100.00%) 94. (0.00001) RY*( 4)Br 5 s( 84.05%)p 0.19( 15.95%) 95. (0.00007) RY*( 1)Br 6 s( 13.26%)p 6.54( 86.74%) 96. (0.00005) RY*( 2)Br 6 s( 2.71%)p35.87( 97.29%) 97. (0.00004) RY*( 3)Br 6 s( 0.00%)p 1.00(100.00%) 98. (0.00001) RY*( 4)Br 6 s( 84.04%)p 0.19( 15.96%) 99. (0.02589) RY*( 1)Al 7 s( 0.14%)p99.99( 20.38%)d99.99( 79.48%) 0.0000 0.0000 0.0299 0.0219 0.0000 0.1870 -0.3877 0.0000 -0.0678 0.1179 0.0000 0.0002 -0.0004 -0.6210 0.0007 -0.0004 0.5703 0.2898 100. (0.02302) RY*( 2)Al 7 s( 0.00%)p 1.00( 19.85%)d 4.04( 80.15%) 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0003 0.0000 0.0001 -0.0002 0.0000 0.2209 -0.3869 0.0003 0.8178 -0.3644 -0.0007 -0.0003 101. (0.02014) RY*( 3)Al 7 s( 0.03%)p99.99( 36.67%)d99.99( 63.30%) 0.0000 0.0000 -0.0014 0.0162 0.0000 0.0590 -0.2091 0.0000 0.1649 -0.5407 0.0000 -0.0001 0.0001 -0.5297 -0.0004 -0.0001 -0.5930 -0.0283 102. (0.00828) RY*( 4)Al 7 s( 0.00%)p 1.00( 1.19%)d82.75( 98.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0003 -0.1093 -0.0002 0.3609 0.9262 -0.0001 0.0000 103. (0.00520) RY*( 5)Al 7 s( 1.92%)p33.84( 64.82%)d17.37( 33.27%) 0.0000 0.0000 0.0071 0.1382 0.0000 -0.0193 -0.5859 0.0000 -0.0347 -0.5508 0.0000 0.0000 -0.0001 0.5201 0.0001 0.0000 0.2320 0.0914 104. (0.00311) RY*( 6)Al 7 s( 4.60%)p10.42( 47.94%)d10.32( 47.46%) 0.0000 0.0000 0.0172 0.2138 0.0000 0.0077 -0.4371 0.0000 0.0148 0.5367 0.0000 0.0000 -0.0007 0.1550 -0.0003 0.0000 -0.4851 0.4640 105. (0.00206) RY*( 7)Al 7 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 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0240 0.9133 0.0002 0.4036 -0.0495 -0.0003 0.0010 106. (0.00187) RY*( 8)Al 7 s( 8.17%)p 3.04( 24.83%)d 8.20( 67.00%) 0.0000 0.0000 -0.0222 0.2849 0.0000 -0.0506 -0.4028 0.0000 0.0240 0.2879 0.0000 0.0000 0.0007 -0.0819 0.0003 0.0000 0.0010 -0.8145 107. (0.00068) RY*( 9)Al 7 s( 85.28%)p 0.14( 12.35%)d 0.03( 2.37%) 0.0000 0.0000 -0.0038 0.9235 0.0000 0.0271 0.3266 0.0000 -0.0237 -0.1248 0.0000 0.0000 -0.0001 -0.0630 0.0000 -0.0001 0.0704 0.1216 108. (0.02589) RY*( 1)Al 8 s( 0.14%)p99.99( 20.39%)d99.99( 79.48%) 0.0000 0.0000 0.0299 0.0218 0.0000 -0.1870 0.3878 0.0000 0.0678 -0.1180 0.0000 -0.0001 0.0002 -0.6209 0.0004 -0.0002 0.5703 0.2899 109. (0.02302) RY*( 2)Al 8 s( 0.00%)p 1.00( 19.86%)d 4.04( 80.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0001 0.0000 -0.0001 0.0002 0.0000 -0.2209 0.3870 0.0001 0.8178 -0.3642 -0.0005 -0.0002 110. (0.02014) RY*( 3)Al 8 s( 0.03%)p99.99( 36.67%)d99.99( 63.30%) 0.0000 0.0000 -0.0014 0.0163 0.0000 -0.0590 0.2092 0.0000 -0.1649 0.5406 0.0000 0.0001 -0.0001 -0.5297 -0.0004 0.0000 -0.5930 -0.0282 111. (0.00828) RY*( 4)Al 8 s( 0.00%)p 1.00( 1.19%)d83.07( 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 0.1091 -0.0002 0.3609 0.9262 -0.0001 0.0000 112. (0.00520) RY*( 5)Al 8 s( 1.92%)p33.84( 64.81%)d17.38( 33.28%) 0.0000 0.0000 0.0071 0.1382 0.0000 0.0193 0.5858 0.0000 0.0347 0.5508 0.0000 0.0000 0.0001 0.5202 0.0001 0.0001 0.2320 0.0914 113. (0.00311) RY*( 6)Al 8 s( 4.59%)p10.43( 47.91%)d10.34( 47.49%) 0.0000 0.0000 0.0173 0.2136 0.0000 -0.0078 0.4369 0.0000 -0.0148 -0.5366 0.0000 0.0000 0.0006 0.1552 -0.0003 0.0000 -0.4850 0.4643 114. (0.00206) RY*( 7)Al 8 s( 0.00%)p 1.00( 83.46%)d 0.20( 16.54%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0001 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0240 0.9133 -0.0002 -0.4036 0.0497 0.0003 -0.0014 115. (0.00187) RY*( 8)Al 8 s( 8.18%)p 3.04( 24.85%)d 8.19( 66.97%) 0.0000 0.0000 -0.0222 0.2852 0.0000 0.0506 0.4030 0.0000 -0.0240 -0.2881 0.0000 0.0000 -0.0012 -0.0818 0.0005 -0.0001 0.0009 -0.8142 116. (0.00068) RY*( 9)Al 8 s( 85.27%)p 0.14( 12.35%)d 0.03( 2.38%) 0.0000 0.0000 -0.0038 0.9234 0.0000 -0.0271 -0.3266 0.0000 0.0237 0.1248 0.0000 0.0000 0.0000 -0.0630 0.0000 -0.0001 0.0705 0.1218 117. (0.07897) BD*( 1)Cl 1 -Al 8 ( 17.32%) 0.4162*Cl 1 s( 28.98%)p 2.44( 70.84%)d 0.01( 0.19%) 0.0000 0.0000 0.5383 -0.0003 0.0000 0.1028 0.0000 0.0000 -0.8350 0.0254 0.0000 0.0001 0.0000 -0.0095 0.0000 0.0000 -0.0363 -0.0212 ( 82.68%) -0.9093*Al 8 s( 29.96%)p 2.25( 67.41%)d 0.09( 2.63%) 0.0000 -0.0001 0.5472 -0.0127 0.0000 -0.1359 -0.0057 0.0000 0.8081 0.0507 0.0000 0.0000 0.0000 -0.0235 0.0000 0.0000 -0.1444 -0.0702 118. (0.07896) BD*( 1)Cl 2 -Al 7 ( 17.32%) 0.4162*Cl 2 s( 28.99%)p 2.44( 70.83%)d 0.01( 0.19%) 0.0000 0.0000 -0.5384 0.0003 0.0000 0.1028 0.0000 0.0000 -0.8349 0.0254 0.0000 0.0001 0.0000 0.0095 0.0000 0.0000 0.0363 0.0212 ( 82.68%) -0.9093*Al 7 s( 29.96%)p 2.25( 67.41%)d 0.09( 2.63%) 0.0000 0.0001 -0.5472 0.0127 0.0000 -0.1359 -0.0057 0.0000 0.8081 0.0506 0.0000 0.0000 0.0000 0.0235 0.0000 0.0000 0.1444 0.0702 119. (0.13486) BD*( 1)Cl 3 -Al 7 ( 12.06%) 0.3472*Cl 3 s( 22.77%)p 3.39( 77.10%)d 0.01( 0.14%) 0.0000 0.0002 -0.4771 -0.0078 0.0000 -0.6569 -0.0005 0.0000 0.2602 0.0002 0.0000 -0.5213 0.0048 0.0070 -0.0288 0.0115 -0.0075 -0.0175 ( 87.94%) -0.9378*Al 7 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 0.0010 -0.4486 -0.0129 -0.0002 0.4961 0.0153 0.0001 -0.2067 -0.0046 0.0002 0.6894 0.0461 0.0619 -0.1381 0.0590 -0.0618 -0.0446 120. (0.13488) BD*( 1)Cl 3 -Al 8 ( 12.06%) 0.3472*Cl 3 s( 22.77%)p 3.39( 77.09%)d 0.01( 0.14%) 0.0000 -0.0002 0.4771 0.0078 0.0000 -0.6568 -0.0005 0.0000 0.2600 0.0002 0.0000 0.5215 -0.0048 -0.0070 -0.0288 0.0115 0.0075 0.0175 ( 87.94%) -0.9378*Al 8 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 -0.0010 0.4485 0.0129 -0.0002 0.4960 0.0153 0.0001 -0.2066 -0.0046 -0.0002 -0.6895 -0.0461 -0.0619 -0.1381 0.0590 0.0618 0.0447 121. (0.13490) BD*( 1)Cl 4 -Al 7 ( 12.05%) 0.3472*Cl 4 s( 22.76%)p 3.39( 77.10%)d 0.01( 0.14%) 0.0000 0.0002 -0.4770 -0.0078 0.0000 -0.6568 -0.0005 0.0000 0.2600 0.0002 0.0000 0.5215 -0.0048 0.0070 0.0288 -0.0115 -0.0075 -0.0175 ( 87.95%) -0.9378*Al 7 s( 20.13%)p 3.81( 76.65%)d 0.16( 3.22%) 0.0000 0.0010 -0.4485 -0.0129 -0.0002 0.4960 0.0153 0.0001 -0.2066 -0.0046 -0.0002 -0.6895 -0.0461 0.0619 0.1381 -0.0590 -0.0618 -0.0447 122. (0.13485) BD*( 1)Cl 4 -Al 8 ( 12.06%) 0.3473*Cl 4 s( 22.77%)p 3.39( 77.09%)d 0.01( 0.14%) 0.0000 -0.0002 0.4771 0.0078 0.0000 -0.6568 -0.0005 0.0000 0.2601 0.0002 0.0000 -0.5214 0.0048 -0.0070 0.0288 -0.0115 0.0075 0.0175 ( 87.94%) -0.9378*Al 8 s( 20.14%)p 3.80( 76.64%)d 0.16( 3.22%) 0.0000 -0.0010 0.4486 0.0129 -0.0002 0.4960 0.0153 0.0001 -0.2067 -0.0046 0.0002 0.6894 0.0461 -0.0619 0.1381 -0.0590 0.0618 0.0447 123. (0.07480) BD*( 1)Br 5 -Al 8 ( 21.10%) 0.4594*Br 5 s( 21.65%)p 3.62( 78.35%) -0.4653 -0.0010 -0.7004 -0.0182 -0.5407 -0.0170 -0.0001 0.0000 ( 78.90%) -0.8882*Al 8 s( 29.64%)p 2.29( 67.81%)d 0.09( 2.55%) 0.0000 0.0001 -0.5444 0.0002 0.0001 0.6688 0.0475 0.0000 0.4766 0.0365 0.0000 0.0000 0.0000 -0.1428 0.0000 0.0000 -0.0234 0.0674 124. (0.07480) BD*( 1)Br 6 -Al 7 ( 21.10%) 0.4594*Br 6 s( 21.65%)p 3.62( 78.35%) 0.4653 0.0010 -0.7003 -0.0182 -0.5408 -0.0170 -0.0001 0.0000 ( 78.90%) -0.8882*Al 7 s( 29.64%)p 2.29( 67.81%)d 0.09( 2.55%) 0.0000 -0.0001 0.5444 -0.0002 0.0001 0.6688 0.0475 0.0000 0.4767 0.0365 0.0000 0.0000 0.0000 0.1428 0.0000 0.0000 0.0233 -0.0674 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)Cl 1 -Al 8 90.0 276.7 -- -- -- 90.0 99.4 2.7 2. BD ( 1)Cl 2 -Al 7 90.0 96.7 -- -- -- 90.0 279.4 2.7 3. BD ( 1)Cl 3 -Al 7 44.9 337.9 53.9 338.4 8.9 143.1 157.6 8.0 4. BD ( 1)Cl 3 -Al 8 44.9 157.9 53.8 158.4 8.9 143.1 337.6 8.0 5. BD ( 1)Cl 4 -Al 7 135.1 337.9 126.2 338.4 8.9 36.9 157.6 8.0 6. BD ( 1)Cl 4 -Al 8 135.1 157.9 126.2 158.4 8.9 36.9 337.6 8.0 7. BD ( 1)Br 5 -Al 8 90.0 38.2 -- -- -- 90.0 215.6 2.6 8. BD ( 1)Br 6 -Al 7 90.0 218.2 -- -- -- 90.0 35.6 2.6 39. LP ( 1)Cl 1 -- -- 90.0 96.0 -- -- -- -- 40. LP ( 2)Cl 1 -- -- 90.0 186.7 -- -- -- -- 41. LP ( 3)Cl 1 -- -- 0.0 0.0 -- -- -- -- 42. LP ( 1)Cl 2 -- -- 90.0 276.0 -- -- -- -- 43. LP ( 2)Cl 2 -- -- 90.0 6.7 -- -- -- -- 44. LP ( 3)Cl 2 -- -- 0.0 0.0 -- -- -- -- 45. LP ( 1)Cl 3 -- -- 180.0 0.0 -- -- -- -- 46. LP ( 2)Cl 3 -- -- 90.0 68.4 -- -- -- -- 47. LP ( 1)Cl 4 -- -- 0.0 0.0 -- -- -- -- 48. LP ( 2)Cl 4 -- -- 90.0 68.4 -- -- -- -- 50. LP ( 2)Br 5 -- -- 90.0 128.3 -- -- -- -- 51. LP ( 3)Br 5 -- -- 0.0 0.0 -- -- -- -- 53. LP ( 2)Br 6 -- -- 90.0 308.3 -- -- -- -- 54. LP ( 3)Br 6 -- -- 0.0 0.0 -- -- -- -- 119. BD*( 1)Cl 3 -Al 7 44.9 337.9 53.9 338.4 8.9 143.1 157.6 8.0 120. BD*( 1)Cl 3 -Al 8 44.9 157.9 53.8 158.4 8.9 143.1 337.6 8.0 121. BD*( 1)Cl 4 -Al 7 135.1 337.9 126.2 338.4 8.9 36.9 157.6 8.0 122. BD*( 1)Cl 4 -Al 8 135.1 157.9 126.2 158.4 8.9 36.9 337.6 8.0 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)Cl 1 -Al 8 /110. RY*( 3)Al 8 0.90 1.10 0.028 1. BD ( 1)Cl 1 -Al 8 /120. BD*( 1)Cl 3 -Al 8 1.75 0.75 0.033 1. BD ( 1)Cl 1 -Al 8 /122. BD*( 1)Cl 4 -Al 8 1.75 0.75 0.033 1. BD ( 1)Cl 1 -Al 8 /123. BD*( 1)Br 5 -Al 8 0.92 0.84 0.025 2. BD ( 1)Cl 2 -Al 7 /101. RY*( 3)Al 7 0.90 1.10 0.028 2. BD ( 1)Cl 2 -Al 7 /119. BD*( 1)Cl 3 -Al 7 1.75 0.75 0.033 2. BD ( 1)Cl 2 -Al 7 /121. BD*( 1)Cl 4 -Al 7 1.75 0.75 0.033 2. BD ( 1)Cl 2 -Al 7 /124. BD*( 1)Br 6 -Al 7 0.92 0.84 0.025 3. BD ( 1)Cl 3 -Al 7 /100. RY*( 2)Al 7 0.54 1.06 0.021 3. BD ( 1)Cl 3 -Al 7 /114. RY*( 7)Al 8 0.53 0.88 0.019 3. BD ( 1)Cl 3 -Al 7 /117. BD*( 1)Cl 1 -Al 8 0.51 0.78 0.018 3. BD ( 1)Cl 3 -Al 7 /118. BD*( 1)Cl 2 -Al 7 1.13 0.78 0.027 3. BD ( 1)Cl 3 -Al 7 /120. BD*( 1)Cl 3 -Al 8 0.89 0.70 0.023 3. BD ( 1)Cl 3 -Al 7 /121. BD*( 1)Cl 4 -Al 7 2.87 0.70 0.041 3. BD ( 1)Cl 3 -Al 7 /122. BD*( 1)Cl 4 -Al 8 2.32 0.70 0.037 3. BD ( 1)Cl 3 -Al 7 /123. BD*( 1)Br 5 -Al 8 0.81 0.79 0.023 3. BD ( 1)Cl 3 -Al 7 /124. BD*( 1)Br 6 -Al 7 1.23 0.79 0.028 4. BD ( 1)Cl 3 -Al 8 /105. RY*( 7)Al 7 0.53 0.88 0.019 4. BD ( 1)Cl 3 -Al 8 /109. RY*( 2)Al 8 0.54 1.06 0.021 4. BD ( 1)Cl 3 -Al 8 /117. BD*( 1)Cl 1 -Al 8 1.13 0.78 0.027 4. BD ( 1)Cl 3 -Al 8 /118. BD*( 1)Cl 2 -Al 7 0.51 0.78 0.018 4. BD ( 1)Cl 3 -Al 8 /119. BD*( 1)Cl 3 -Al 7 0.89 0.70 0.023 4. BD ( 1)Cl 3 -Al 8 /121. BD*( 1)Cl 4 -Al 7 2.33 0.70 0.037 4. BD ( 1)Cl 3 -Al 8 /122. BD*( 1)Cl 4 -Al 8 2.86 0.70 0.041 4. BD ( 1)Cl 3 -Al 8 /123. BD*( 1)Br 5 -Al 8 1.23 0.79 0.028 4. BD ( 1)Cl 3 -Al 8 /124. BD*( 1)Br 6 -Al 7 0.81 0.79 0.023 5. BD ( 1)Cl 4 -Al 7 /100. RY*( 2)Al 7 0.54 1.06 0.021 5. BD ( 1)Cl 4 -Al 7 /114. RY*( 7)Al 8 0.53 0.88 0.019 5. BD ( 1)Cl 4 -Al 7 /117. BD*( 1)Cl 1 -Al 8 0.51 0.78 0.018 5. BD ( 1)Cl 4 -Al 7 /118. BD*( 1)Cl 2 -Al 7 1.13 0.78 0.027 5. BD ( 1)Cl 4 -Al 7 /119. BD*( 1)Cl 3 -Al 7 2.86 0.70 0.041 5. BD ( 1)Cl 4 -Al 7 /120. BD*( 1)Cl 3 -Al 8 2.33 0.70 0.037 5. BD ( 1)Cl 4 -Al 7 /122. BD*( 1)Cl 4 -Al 8 0.89 0.70 0.023 5. BD ( 1)Cl 4 -Al 7 /123. BD*( 1)Br 5 -Al 8 0.81 0.79 0.023 5. BD ( 1)Cl 4 -Al 7 /124. BD*( 1)Br 6 -Al 7 1.23 0.79 0.028 6. BD ( 1)Cl 4 -Al 8 /105. RY*( 7)Al 7 0.53 0.88 0.019 6. BD ( 1)Cl 4 -Al 8 /109. RY*( 2)Al 8 0.54 1.06 0.021 6. BD ( 1)Cl 4 -Al 8 /117. BD*( 1)Cl 1 -Al 8 1.13 0.78 0.027 6. BD ( 1)Cl 4 -Al 8 /118. BD*( 1)Cl 2 -Al 7 0.51 0.78 0.018 6. BD ( 1)Cl 4 -Al 8 /119. BD*( 1)Cl 3 -Al 7 2.32 0.70 0.037 6. BD ( 1)Cl 4 -Al 8 /120. BD*( 1)Cl 3 -Al 8 2.87 0.70 0.041 6. BD ( 1)Cl 4 -Al 8 /121. BD*( 1)Cl 4 -Al 7 0.89 0.70 0.023 6. BD ( 1)Cl 4 -Al 8 /123. BD*( 1)Br 5 -Al 8 1.23 0.79 0.028 6. BD ( 1)Cl 4 -Al 8 /124. BD*( 1)Br 6 -Al 7 0.81 0.79 0.023 7. BD ( 1)Br 5 -Al 8 /117. BD*( 1)Cl 1 -Al 8 1.85 0.66 0.032 7. BD ( 1)Br 5 -Al 8 /120. BD*( 1)Cl 3 -Al 8 2.72 0.58 0.036 7. BD ( 1)Br 5 -Al 8 /122. BD*( 1)Cl 4 -Al 8 2.72 0.58 0.036 8. BD ( 1)Br 6 -Al 7 /118. BD*( 1)Cl 2 -Al 7 1.85 0.66 0.032 8. BD ( 1)Br 6 -Al 7 /119. BD*( 1)Cl 3 -Al 7 2.72 0.58 0.036 8. BD ( 1)Br 6 -Al 7 /121. BD*( 1)Cl 4 -Al 7 2.73 0.58 0.036 10. CR ( 2)Cl 1 /108. RY*( 1)Al 8 0.54 10.17 0.066 10. CR ( 2)Cl 1 /110. RY*( 3)Al 8 2.00 10.16 0.128 10. CR ( 2)Cl 1 /113. RY*( 6)Al 8 0.66 10.07 0.073 15. CR ( 2)Cl 2 / 99. RY*( 1)Al 7 0.54 10.17 0.066 15. CR ( 2)Cl 2 /101. RY*( 3)Al 7 2.00 10.16 0.128 15. CR ( 2)Cl 2 /104. RY*( 6)Al 7 0.66 10.07 0.073 20. CR ( 2)Cl 3 / 99. RY*( 1)Al 7 0.51 10.44 0.065 20. CR ( 2)Cl 3 /100. RY*( 2)Al 7 0.73 10.45 0.078 20. CR ( 2)Cl 3 /108. RY*( 1)Al 8 0.51 10.44 0.065 20. CR ( 2)Cl 3 /109. RY*( 2)Al 8 0.73 10.45 0.079 25. CR ( 2)Cl 4 / 99. RY*( 1)Al 7 0.50 10.44 0.065 25. CR ( 2)Cl 4 /100. RY*( 2)Al 7 0.73 10.45 0.079 25. CR ( 2)Cl 4 /108. RY*( 1)Al 8 0.51 10.44 0.065 25. CR ( 2)Cl 4 /109. RY*( 2)Al 8 0.73 10.45 0.079 30. CR ( 2)Al 7 /120. BD*( 1)Cl 3 -Al 8 0.94 4.80 0.062 30. CR ( 2)Al 7 /122. BD*( 1)Cl 4 -Al 8 0.94 4.80 0.062 35. CR ( 2)Al 8 /119. BD*( 1)Cl 3 -Al 7 0.94 4.80 0.062 35. CR ( 2)Al 8 /121. BD*( 1)Cl 4 -Al 7 0.94 4.80 0.062 39. LP ( 1)Cl 1 /108. RY*( 1)Al 8 0.60 1.28 0.025 39. LP ( 1)Cl 1 /110. RY*( 3)Al 8 2.50 1.26 0.050 39. LP ( 1)Cl 1 /113. RY*( 6)Al 8 0.92 1.17 0.029 39. LP ( 1)Cl 1 /123. BD*( 1)Br 5 -Al 8 1.23 1.00 0.032 40. LP ( 2)Cl 1 / 91. RY*( 1)Br 5 0.65 4.03 0.047 40. LP ( 2)Cl 1 / 94. RY*( 4)Br 5 0.82 16.07 0.104 40. LP ( 2)Cl 1 /108. RY*( 1)Al 8 2.49 0.73 0.038 40. LP ( 2)Cl 1 /110. RY*( 3)Al 8 0.72 0.72 0.020 40. LP ( 2)Cl 1 /120. BD*( 1)Cl 3 -Al 8 3.14 0.37 0.031 40. LP ( 2)Cl 1 /122. BD*( 1)Cl 4 -Al 8 3.14 0.37 0.031 40. LP ( 2)Cl 1 /123. BD*( 1)Br 5 -Al 8 7.37 0.45 0.052 41. LP ( 3)Cl 1 /109. RY*( 2)Al 8 1.30 0.73 0.028 41. LP ( 3)Cl 1 /111. RY*( 4)Al 8 1.92 0.75 0.034 41. LP ( 3)Cl 1 /120. BD*( 1)Cl 3 -Al 8 6.24 0.37 0.043 41. LP ( 3)Cl 1 /122. BD*( 1)Cl 4 -Al 8 6.24 0.37 0.044 42. LP ( 1)Cl 2 / 99. RY*( 1)Al 7 0.60 1.28 0.025 42. LP ( 1)Cl 2 /101. RY*( 3)Al 7 2.50 1.26 0.050 42. LP ( 1)Cl 2 /104. RY*( 6)Al 7 0.92 1.17 0.029 42. LP ( 1)Cl 2 /124. BD*( 1)Br 6 -Al 7 1.23 1.00 0.032 43. LP ( 2)Cl 2 / 95. RY*( 1)Br 6 0.65 4.03 0.047 43. LP ( 2)Cl 2 / 98. RY*( 4)Br 6 0.82 16.07 0.104 43. LP ( 2)Cl 2 / 99. RY*( 1)Al 7 2.50 0.73 0.038 43. LP ( 2)Cl 2 /101. RY*( 3)Al 7 0.72 0.72 0.020 43. LP ( 2)Cl 2 /119. BD*( 1)Cl 3 -Al 7 3.14 0.37 0.031 43. LP ( 2)Cl 2 /121. BD*( 1)Cl 4 -Al 7 3.14 0.37 0.031 43. LP ( 2)Cl 2 /124. BD*( 1)Br 6 -Al 7 7.37 0.45 0.052 44. LP ( 3)Cl 2 /100. RY*( 2)Al 7 1.30 0.73 0.028 44. LP ( 3)Cl 2 /102. RY*( 4)Al 7 1.92 0.75 0.034 44. LP ( 3)Cl 2 /119. BD*( 1)Cl 3 -Al 7 6.24 0.37 0.044 44. LP ( 3)Cl 2 /121. BD*( 1)Cl 4 -Al 7 6.24 0.37 0.044 45. LP ( 1)Cl 3 / 99. RY*( 1)Al 7 0.54 1.19 0.023 45. LP ( 1)Cl 3 /100. RY*( 2)Al 7 1.00 1.20 0.031 45. LP ( 1)Cl 3 /108. RY*( 1)Al 8 0.54 1.19 0.023 45. LP ( 1)Cl 3 /109. RY*( 2)Al 8 1.01 1.20 0.031 46. LP ( 2)Cl 3 /117. BD*( 1)Cl 1 -Al 8 2.94 0.51 0.035 46. LP ( 2)Cl 3 /118. BD*( 1)Cl 2 -Al 7 2.94 0.51 0.035 46. LP ( 2)Cl 3 /123. BD*( 1)Br 5 -Al 8 3.14 0.51 0.036 46. LP ( 2)Cl 3 /124. BD*( 1)Br 6 -Al 7 3.14 0.51 0.036 47. LP ( 1)Cl 4 / 99. RY*( 1)Al 7 0.53 1.19 0.023 47. LP ( 1)Cl 4 /100. RY*( 2)Al 7 1.01 1.20 0.031 47. LP ( 1)Cl 4 /108. RY*( 1)Al 8 0.54 1.19 0.023 47. LP ( 1)Cl 4 /109. RY*( 2)Al 8 1.00 1.20 0.031 48. LP ( 2)Cl 4 /117. BD*( 1)Cl 1 -Al 8 2.94 0.51 0.035 48. LP ( 2)Cl 4 /118. BD*( 1)Cl 2 -Al 7 2.94 0.51 0.035 48. LP ( 2)Cl 4 /123. BD*( 1)Br 5 -Al 8 3.14 0.51 0.036 48. LP ( 2)Cl 4 /124. BD*( 1)Br 6 -Al 7 3.14 0.51 0.036 49. LP ( 1)Br 5 / 91. RY*( 1)Br 5 0.66 4.32 0.048 49. LP ( 1)Br 5 / 94. RY*( 4)Br 5 0.86 16.35 0.106 49. LP ( 1)Br 5 /108. RY*( 1)Al 8 0.59 1.01 0.022 49. LP ( 1)Br 5 /110. RY*( 3)Al 8 1.42 1.00 0.034 49. LP ( 1)Br 5 /112. RY*( 5)Al 8 1.51 0.97 0.034 49. LP ( 1)Br 5 /117. BD*( 1)Cl 1 -Al 8 0.90 0.73 0.023 50. LP ( 2)Br 5 /108. RY*( 1)Al 8 1.56 0.70 0.030 50. LP ( 2)Br 5 /113. RY*( 6)Al 8 0.57 0.59 0.017 50. LP ( 2)Br 5 /117. BD*( 1)Cl 1 -Al 8 6.03 0.42 0.045 50. LP ( 2)Br 5 /120. BD*( 1)Cl 3 -Al 8 2.81 0.34 0.028 50. LP ( 2)Br 5 /122. BD*( 1)Cl 4 -Al 8 2.82 0.34 0.028 51. LP ( 3)Br 5 /109. RY*( 2)Al 8 0.97 0.70 0.024 51. LP ( 3)Br 5 /111. RY*( 4)Al 8 1.25 0.71 0.027 51. LP ( 3)Br 5 /120. BD*( 1)Cl 3 -Al 8 5.96 0.34 0.041 51. LP ( 3)Br 5 /122. BD*( 1)Cl 4 -Al 8 5.95 0.34 0.041 52. LP ( 1)Br 6 / 95. RY*( 1)Br 6 0.66 4.32 0.048 52. LP ( 1)Br 6 / 98. RY*( 4)Br 6 0.86 16.35 0.106 52. LP ( 1)Br 6 / 99. RY*( 1)Al 7 0.59 1.01 0.022 52. LP ( 1)Br 6 /101. RY*( 3)Al 7 1.42 1.00 0.034 52. LP ( 1)Br 6 /103. RY*( 5)Al 7 1.51 0.97 0.034 52. LP ( 1)Br 6 /118. BD*( 1)Cl 2 -Al 7 0.90 0.73 0.023 53. LP ( 2)Br 6 / 99. RY*( 1)Al 7 1.56 0.70 0.030 53. LP ( 2)Br 6 /104. RY*( 6)Al 7 0.57 0.59 0.017 53. LP ( 2)Br 6 /118. BD*( 1)Cl 2 -Al 7 6.03 0.42 0.045 53. LP ( 2)Br 6 /119. BD*( 1)Cl 3 -Al 7 2.82 0.34 0.028 53. LP ( 2)Br 6 /121. BD*( 1)Cl 4 -Al 7 2.81 0.34 0.028 54. LP ( 3)Br 6 /100. RY*( 2)Al 7 0.97 0.70 0.024 54. LP ( 3)Br 6 /102. RY*( 4)Al 7 1.25 0.71 0.027 54. LP ( 3)Br 6 /119. BD*( 1)Cl 3 -Al 7 5.95 0.34 0.041 54. LP ( 3)Br 6 /121. BD*( 1)Cl 4 -Al 7 5.96 0.34 0.041 119. BD*( 1)Cl 3 -Al 7 / 76. RY*( 4)Cl 3 0.65 1.01 0.088 119. BD*( 1)Cl 3 -Al 7 / 99. RY*( 1)Al 7 1.29 0.36 0.068 119. BD*( 1)Cl 3 -Al 7 /100. RY*( 2)Al 7 3.19 0.37 0.108 119. BD*( 1)Cl 3 -Al 7 /118. BD*( 1)Cl 2 -Al 7 1.83 0.08 0.034 119. BD*( 1)Cl 3 -Al 7 /124. BD*( 1)Br 6 -Al 7 2.79 0.09 0.043 120. BD*( 1)Cl 3 -Al 8 / 76. RY*( 4)Cl 3 0.65 1.01 0.088 120. BD*( 1)Cl 3 -Al 8 /108. RY*( 1)Al 8 1.28 0.36 0.068 120. BD*( 1)Cl 3 -Al 8 /109. RY*( 2)Al 8 3.20 0.37 0.109 120. BD*( 1)Cl 3 -Al 8 /117. BD*( 1)Cl 1 -Al 8 1.83 0.08 0.034 120. BD*( 1)Cl 3 -Al 8 /123. BD*( 1)Br 5 -Al 8 2.78 0.09 0.043 121. BD*( 1)Cl 4 -Al 7 / 85. RY*( 4)Cl 4 0.65 1.01 0.088 121. BD*( 1)Cl 4 -Al 7 / 99. RY*( 1)Al 7 1.28 0.36 0.068 121. BD*( 1)Cl 4 -Al 7 /100. RY*( 2)Al 7 3.20 0.37 0.109 121. BD*( 1)Cl 4 -Al 7 /118. BD*( 1)Cl 2 -Al 7 1.83 0.08 0.034 121. BD*( 1)Cl 4 -Al 7 /124. BD*( 1)Br 6 -Al 7 2.78 0.09 0.043 122. BD*( 1)Cl 4 -Al 8 / 85. RY*( 4)Cl 4 0.65 1.01 0.088 122. BD*( 1)Cl 4 -Al 8 /108. RY*( 1)Al 8 1.29 0.36 0.068 122. BD*( 1)Cl 4 -Al 8 /109. RY*( 2)Al 8 3.19 0.37 0.108 122. BD*( 1)Cl 4 -Al 8 /117. BD*( 1)Cl 1 -Al 8 1.84 0.08 0.034 122. BD*( 1)Cl 4 -Al 8 /123. BD*( 1)Br 5 -Al 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)Cl 1 -Al 8 1.97670 -0.72680 120(g),122(g),123(g),110(g) 2. BD ( 1)Cl 2 -Al 7 1.97670 -0.72695 121(g),119(g),124(g),101(g) 3. BD ( 1)Cl 3 -Al 7 1.96824 -0.67351 121(g),122(v),124(g),118(g) 120(g),123(v),100(g),114(v) 117(v) 4. BD ( 1)Cl 3 -Al 8 1.96824 -0.67351 122(g),121(v),123(g),117(g) 119(g),124(v),109(g),105(v) 118(v) 5. BD ( 1)Cl 4 -Al 7 1.96823 -0.67341 119(g),120(v),124(g),118(g) 122(g),123(v),100(g),114(v) 117(v) 6. BD ( 1)Cl 4 -Al 8 1.96824 -0.67351 120(g),119(v),123(g),117(g) 121(g),124(v),109(g),105(v) 118(v) 7. BD ( 1)Br 5 -Al 8 1.96927 -0.55260 120(g),122(g),117(g) 8. BD ( 1)Br 6 -Al 7 1.96927 -0.55260 121(g),119(g),118(g) 9. CR ( 1)Cl 1 2.00000 -100.87465 10. CR ( 2)Cl 1 1.99977 -9.78158 110(v),113(v),108(v) 11. CR ( 3)Cl 1 1.99998 -7.22189 12. CR ( 4)Cl 1 1.99994 -7.22617 13. CR ( 5)Cl 1 1.99999 -7.22205 14. CR ( 1)Cl 2 2.00000 -100.87469 15. CR ( 2)Cl 2 1.99977 -9.78156 101(v),104(v),99(v) 16. CR ( 3)Cl 2 1.99998 -7.22192 17. CR ( 4)Cl 2 1.99994 -7.22620 18. CR ( 5)Cl 2 1.99999 -7.22208 19. CR ( 1)Cl 3 2.00000 -100.72228 20. CR ( 2)Cl 3 1.99979 -10.05800 109(v),100(v),99(v),108(v) 21. CR ( 3)Cl 3 1.99994 -7.28002 22. CR ( 4)Cl 3 1.99998 -7.27719 23. CR ( 5)Cl 3 1.99997 -7.27988 24. CR ( 1)Cl 4 2.00000 -100.72227 25. CR ( 2)Cl 4 1.99979 -10.05800 100(v),109(v),108(v),99(v) 26. CR ( 3)Cl 4 1.99994 -7.28001 27. CR ( 4)Cl 4 1.99998 -7.27717 28. CR ( 5)Cl 4 1.99997 -7.27987 29. CR ( 1)Al 7 2.00000 -55.60930 30. CR ( 2)Al 7 1.99943 -4.77073 120(v),122(v) 31. CR ( 3)Al 7 1.99993 -2.80156 32. CR ( 4)Al 7 1.99995 -2.79921 33. CR ( 5)Al 7 1.99991 -2.80334 34. CR ( 1)Al 8 2.00000 -55.60931 35. CR ( 2)Al 8 1.99943 -4.77071 119(v),121(v) 36. CR ( 3)Al 8 1.99993 -2.80155 37. CR ( 4)Al 8 1.99995 -2.79920 38. CR ( 5)Al 8 1.99991 -2.80333 39. LP ( 1)Cl 1 1.98350 -0.89063 110(v),123(v),113(v),108(v) 40. LP ( 2)Cl 1 1.93153 -0.34144 123(v),120(v),122(v),108(v) 94(r),110(v),91(r) 41. LP ( 3)Cl 1 1.92443 -0.34349 122(v),120(v),111(v),109(v) 42. LP ( 1)Cl 2 1.98350 -0.89063 101(v),124(v),104(v),99(v) 43. LP ( 2)Cl 2 1.93151 -0.34147 124(v),119(v),121(v),99(v) 98(r),101(v),95(r) 44. LP ( 3)Cl 2 1.92440 -0.34352 121(v),119(v),102(v),100(v) 45. LP ( 1)Cl 3 1.98242 -0.80892 109(v),100(v),99(v),108(v) 46. LP ( 2)Cl 3 1.95288 -0.39714 124(v),123(v),118(v),117(v) 47. LP ( 1)Cl 4 1.98242 -0.80894 100(v),109(v),108(v),99(v) 48. LP ( 2)Cl 4 1.95289 -0.39712 123(v),124(v),117(v),118(v) 49. LP ( 1)Br 5 1.97996 -0.62594 112(v),110(v),117(v),94(g) 91(g),108(v) 50. LP ( 2)Br 5 1.92813 -0.31077 117(v),122(v),120(v),108(v) 113(v) 51. LP ( 3)Br 5 1.91961 -0.31209 120(v),122(v),111(v),109(v) 52. LP ( 1)Br 6 1.97996 -0.62595 103(v),101(v),118(v),98(g) 95(g),99(v) 53. LP ( 2)Br 6 1.92813 -0.31077 118(v),119(v),121(v),99(v) 104(v) 54. LP ( 3)Br 6 1.91960 -0.31210 121(v),119(v),102(v),100(v) 55. RY*( 1)Cl 1 0.00027 0.79677 56. RY*( 2)Cl 1 0.00015 0.89380 57. RY*( 3)Cl 1 0.00011 0.64769 58. RY*( 4)Cl 1 0.00012 0.57381 59. RY*( 5)Cl 1 0.00007 0.75567 60. RY*( 6)Cl 1 0.00004 0.71858 61. RY*( 7)Cl 1 0.00001 0.73707 62. RY*( 8)Cl 1 0.00001 0.84355 63. RY*( 9)Cl 1 0.00000 0.81855 64. RY*( 1)Cl 2 0.00027 0.79669 65. RY*( 2)Cl 2 0.00015 0.89386 66. RY*( 3)Cl 2 0.00011 0.64768 67. RY*( 4)Cl 2 0.00012 0.57382 68. RY*( 5)Cl 2 0.00007 0.75567 69. RY*( 6)Cl 2 0.00004 0.71866 70. RY*( 7)Cl 2 0.00001 0.73699 71. RY*( 8)Cl 2 0.00001 0.84351 72. RY*( 9)Cl 2 0.00000 0.81850 73. RY*( 1)Cl 3 0.00039 0.75273 74. RY*( 2)Cl 3 0.00035 0.76803 75. RY*( 3)Cl 3 0.00026 0.80489 76. RY*( 4)Cl 3 0.00026 1.03314 77. RY*( 5)Cl 3 0.00018 0.69486 78. RY*( 6)Cl 3 0.00014 0.67209 79. RY*( 7)Cl 3 0.00014 0.63286 80. RY*( 8)Cl 3 0.00005 0.52101 81. RY*( 9)Cl 3 0.00002 0.77059 82. RY*( 1)Cl 4 0.00039 0.75264 83. RY*( 2)Cl 4 0.00035 0.76810 84. RY*( 3)Cl 4 0.00026 0.80492 85. RY*( 4)Cl 4 0.00026 1.03314 86. RY*( 5)Cl 4 0.00018 0.69477 87. RY*( 6)Cl 4 0.00014 0.67221 88. RY*( 7)Cl 4 0.00014 0.63284 89. RY*( 8)Cl 4 0.00005 0.52097 90. RY*( 9)Cl 4 0.00002 0.77061 91. RY*( 1)Br 5 0.00007 3.69057 92. RY*( 2)Br 5 0.00005 0.80564 93. RY*( 3)Br 5 0.00004 0.55472 94. RY*( 4)Br 5 0.00001 15.72606 95. RY*( 1)Br 6 0.00007 3.69167 96. RY*( 2)Br 6 0.00005 0.80660 97. RY*( 3)Br 6 0.00004 0.55472 98. RY*( 4)Br 6 0.00001 15.72404 99. RY*( 1)Al 7 0.02589 0.38571 100. RY*( 2)Al 7 0.02302 0.39088 101. RY*( 3)Al 7 0.02014 0.37412 102. RY*( 4)Al 7 0.00828 0.40266 103. RY*( 5)Al 7 0.00520 0.34099 104. RY*( 6)Al 7 0.00311 0.28378 105. RY*( 7)Al 7 0.00206 0.20988 106. RY*( 8)Al 7 0.00187 0.36980 107. RY*( 9)Al 7 0.00068 0.19469 108. RY*( 1)Al 8 0.02589 0.38568 109. RY*( 2)Al 8 0.02302 0.39088 110. RY*( 3)Al 8 0.02014 0.37410 111. RY*( 4)Al 8 0.00828 0.40268 112. RY*( 5)Al 8 0.00520 0.34103 113. RY*( 6)Al 8 0.00311 0.28388 114. RY*( 7)Al 8 0.00206 0.20990 115. RY*( 8)Al 8 0.00187 0.36972 116. RY*( 9)Al 8 0.00068 0.19469 117. BD*( 1)Cl 1 -Al 8 0.07897 0.10877 118. BD*( 1)Cl 2 -Al 7 0.07896 0.10882 119. BD*( 1)Cl 3 -Al 7 0.13486 0.02584 120(g),122(v),121(g),100(g) 124(g),118(g),99(g),76(g) 120. BD*( 1)Cl 3 -Al 8 0.13488 0.02583 119(g),122(g),121(v),109(g) 123(g),117(g),108(g),76(g) 121. BD*( 1)Cl 4 -Al 7 0.13490 0.02578 122(g),119(g),120(v),100(g) 124(g),118(g),99(g),85(g) 122. BD*( 1)Cl 4 -Al 8 0.13485 0.02585 120(g),121(g),119(v),109(g) 123(g),117(g),108(g),85(g) 123. BD*( 1)Br 5 -Al 8 0.07480 0.11264 124. BD*( 1)Br 6 -Al 7 0.07480 0.11263 ------------------------------- Total Lewis 162.96698 ( 99.3701%) Valence non-Lewis 0.84702 ( 0.5165%) Rydberg non-Lewis 0.18600 ( 0.1134%) ------------------------------- Total unit 1 164.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-CX1-7-33-2\SP\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\15-Oct-2013\0\ \# rb3lyp/gen pop=(nbo,full) geom=connectivity pseudo=read gfinput\\Al 2Cl4Br2 A MO Analysis\\0,1\Cl,0,-1.74788507,-2.68908061,-0.00002699\Cl ,0,1.74805935,2.68903849,0.00005568\Cl,0,-0.0000542,-0.00011189,1.6271 9405\Cl,0,0.0000206,0.00022696,-1.6273026\Br,0,-3.29186327,0.7969406,0 .00005497\Br,0,3.291759,-0.7970369,-0.00002216\Al,0,1.50421227,0.60951 595,0.00022535\Al,0,-1.50411551,-0.60935208,-0.00020925\\Version=ES64L -G09RevD.01\State=1-A\HF=-2352.4162985\RMSD=4.778e-09\Dipole=0.0004212 ,0.000648,0.0001489\Quadrupole=-4.0713156,-2.3011288,6.3724443,-0.2557 292,0.0014173,0.0004487\PG=C01 [X(Al2Br2Cl4)]\\@ When I told the people of Northern Ireland that I was an atheist, a woman in the audience stood up and said, "Yes, but is it the God of the Catholics or the God of the Protestants in whom you don't believe?" -- Quentin Crisp Job cpu time: 0 days 0 hours 1 minutes 39.9 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 15 15:48:15 2013.