Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/66803/Gau-14664.inp -scrdir=/home/scan-user-1/run/66803/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 14665. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 23-Nov-2012 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2979193.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=1/1,7; 99/5=1,9=1/99; ------------------------ lm2510_dimer2_Brsameside ------------------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: Al -2.24189 -0.00025 0.00053 Al 1.00391 -0.00007 -0.0002 Cl -3.26074 -1.82789 0.00015 Cl -3.25963 1.82801 -0.00068 Br 2.11671 -1.98601 -0.00009 Br 2.11506 1.98686 0.00016 Cl -0.62298 -0.00066 1.62734 Cl -0.62244 -0.00096 -1.6272 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.241891 -0.000247 0.000532 2 13 0 1.003911 -0.000067 -0.000202 3 17 0 -3.260736 -1.827894 0.000152 4 17 0 -3.259629 1.828006 -0.000684 5 35 0 2.116711 -1.986012 -0.000093 6 35 0 2.115063 1.986862 0.000162 7 17 0 -0.622981 -0.000661 1.627337 8 17 0 -0.622440 -0.000961 -1.627200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245802 0.000000 3 Cl 2.092448 4.639845 0.000000 4 Cl 2.092439 4.638926 3.655900 0.000000 5 Br 4.789642 2.276467 5.379771 6.591796 0.000000 6 Br 4.788700 2.276520 6.591781 5.377040 3.972875 7 Cl 2.295073 2.301231 3.597813 3.598109 3.754472 8 Cl 2.296112 2.300465 3.598133 3.597977 3.753779 6 7 8 6 Br 0.000000 7 Cl 3.754309 0.000000 8 Cl 3.754153 3.254537 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.241891 -0.000247 0.000532 2 13 0 1.003911 -0.000067 -0.000202 3 17 0 -3.260736 -1.827894 0.000152 4 17 0 -3.259629 1.828006 -0.000684 5 35 0 2.116711 -1.986012 -0.000093 6 35 0 2.115063 1.986862 0.000162 7 17 0 -0.622981 -0.000661 1.627337 8 17 0 -0.622440 -0.000961 -1.627200 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4851492 0.2772676 0.2026363 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 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 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 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 0.2518010000D+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 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 830.6977407390 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 One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4238. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. 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. Keep R1 ints in memory in canonical form, NReq=37523808. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41632880 A.U. after 12 cycles Convg = 0.3976D-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 -- -101.59172-101.59167-101.53677-101.53677 -56.16369 Alpha occ. eigenvalues -- -56.16300 -9.52745 -9.52737 -9.47053 -9.47052 Alpha occ. eigenvalues -- -7.28543 -7.28538 -7.28455 -7.28450 -7.28111 Alpha occ. eigenvalues -- -7.28106 -7.23016 -7.23014 -7.22551 -7.22548 Alpha occ. eigenvalues -- -7.22529 -7.22527 -4.25260 -4.24978 -2.80635 Alpha occ. eigenvalues -- -2.80562 -2.80424 -2.80402 -2.80308 -2.80117 Alpha occ. eigenvalues -- -0.91057 -0.88765 -0.84027 -0.83104 -0.78531 Alpha occ. eigenvalues -- -0.77563 -0.51169 -0.50777 -0.46384 -0.43364 Alpha occ. eigenvalues -- -0.43026 -0.41224 -0.40215 -0.40132 -0.39692 Alpha occ. eigenvalues -- -0.36823 -0.35839 -0.35682 -0.34649 -0.33994 Alpha occ. eigenvalues -- -0.33074 -0.32878 -0.31901 -0.31309 Alpha virt. eigenvalues -- -0.06639 -0.04446 -0.03247 0.01245 0.02155 Alpha virt. eigenvalues -- 0.02848 0.02962 0.05104 0.08385 0.11550 Alpha virt. eigenvalues -- 0.13459 0.14632 0.14971 0.17046 0.18289 Alpha virt. eigenvalues -- 0.19593 0.27893 0.32452 0.32610 0.33291 Alpha virt. eigenvalues -- 0.34200 0.36328 0.36673 0.37538 0.37803 Alpha virt. eigenvalues -- 0.41403 0.43044 0.43275 0.47049 0.48981 Alpha virt. eigenvalues -- 0.51589 0.51791 0.52026 0.53840 0.54726 Alpha virt. eigenvalues -- 0.54981 0.55364 0.55507 0.57964 0.60434 Alpha virt. eigenvalues -- 0.62335 0.62495 0.63293 0.64103 0.65908 Alpha virt. eigenvalues -- 0.66320 0.69523 0.75103 0.79523 0.80658 Alpha virt. eigenvalues -- 0.81898 0.82488 0.84962 0.85108 0.85150 Alpha virt. eigenvalues -- 0.85259 0.85684 0.89878 0.92669 0.96411 Alpha virt. eigenvalues -- 0.98033 1.01109 1.05243 1.06960 1.09207 Alpha virt. eigenvalues -- 1.14478 1.24656 1.27722 19.30625 19.39628 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.59172-101.59167-101.53677-101.53677 -56.16369 1 1 Al 1S -0.00001 -0.00001 0.00000 0.00000 0.01301 2 2S 0.00005 0.00003 0.00001 0.00002 0.00015 3 2PX 0.00003 0.00002 0.00001 0.00001 0.00004 4 2PY 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-0.01275 0.00000 0.00000 0.00000 0.23922 100 4PY 0.00000 -0.01662 0.00000 0.00000 0.00000 101 4PZ 0.00000 0.00000 -0.01319 0.00000 0.00000 102 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 103 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 104 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 105 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 106 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 107 8 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 -0.00001 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 -0.00006 0.00000 116 4S 0.00000 0.00000 0.00002 0.00015 0.00000 117 4PX 0.00000 0.00000 0.00000 0.00000 -0.00016 118 4PY 0.00000 0.00001 0.00000 0.00000 0.00000 119 4PZ 0.00000 0.00000 0.00017 -0.00105 0.00000 120 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 121 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 122 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 123 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 124 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 3PY 1.06279 97 3PZ 0.00000 0.95004 98 4S 0.00000 0.00000 0.24651 99 4PX 0.00000 0.00000 0.00000 0.16807 100 4PY 0.34162 0.00000 0.00000 0.00000 0.28407 101 4PZ 0.00000 0.26305 0.00000 0.00000 0.00000 102 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 103 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 104 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 105 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 106 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 107 8 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 -0.00002 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00001 111 2PZ 0.00000 0.00000 0.00002 0.00000 0.00000 112 3S 0.00000 -0.00006 0.00015 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 -0.00016 0.00000 114 3PY -0.00001 0.00000 0.00000 0.00000 -0.00040 115 3PZ 0.00000 -0.00054 -0.00153 0.00000 0.00000 116 4S 0.00000 -0.00153 0.00114 0.00000 0.00000 117 4PX 0.00000 0.00000 0.00000 -0.00029 0.00000 118 4PY -0.00040 0.00000 0.00000 0.00000 -0.00211 119 4PZ 0.00000 -0.00831 -0.00369 0.00000 0.00000 120 5D 0 0.00000 0.00001 -0.00004 0.00000 0.00000 121 5D+1 0.00000 0.00000 0.00000 0.00001 0.00000 122 5D-1 0.00000 0.00000 0.00000 0.00000 0.00001 123 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 124 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 4PZ 0.19133 102 5D 0 0.00000 0.00160 103 5D+1 0.00000 0.00000 0.00290 104 5D-1 0.00000 0.00000 0.00000 0.00106 105 5D+2 0.00000 0.00000 0.00000 0.00000 0.00037 106 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 107 8 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00004 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00017 0.00000 0.00000 0.00000 0.00000 112 3S -0.00105 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ -0.00831 0.00001 0.00000 0.00000 0.00000 116 4S -0.00369 -0.00004 0.00000 0.00000 0.00000 117 4PX 0.00000 0.00000 0.00001 0.00000 0.00000 118 4PY 0.00000 0.00000 0.00000 0.00001 0.00000 119 4PZ -0.01876 0.00010 0.00000 0.00000 0.00000 120 5D 0 0.00010 0.00000 0.00000 0.00000 0.00000 121 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 122 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 123 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 124 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 5D-2 0.00026 107 8 Cl 1S 0.00000 2.16354 108 2S 0.00000 -0.16760 2.40802 109 2PX 0.00000 0.00000 0.00000 2.10219 110 2PY 0.00000 0.00000 0.00000 0.00000 2.12449 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00105 -0.16631 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 -0.09632 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 -0.11556 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4S 0.00000 0.00285 -0.08080 0.00000 0.00000 117 4PX 0.00000 0.00000 0.00000 -0.01275 0.00000 118 4PY 0.00000 0.00000 0.00000 0.00000 -0.01662 119 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 121 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 122 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 123 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 124 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 2PZ 2.10842 112 3S 0.00000 1.16551 113 3PX 0.00000 0.00000 0.91380 114 3PY 0.00000 0.00000 0.00000 1.06277 115 3PZ -0.10158 0.00000 0.00000 0.00000 0.94999 116 4S 0.00000 0.41749 0.00000 0.00000 0.00000 117 4PX 0.00000 0.00000 0.23925 0.00000 0.00000 118 4PY 0.00000 0.00000 0.00000 0.34163 0.00000 119 4PZ -0.01319 0.00000 0.00000 0.00000 0.26306 120 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 121 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 122 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 123 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 124 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 4S 0.24654 117 4PX 0.00000 0.16811 118 4PY 0.00000 0.00000 0.28410 119 4PZ 0.00000 0.00000 0.00000 0.19136 120 5D 0 0.00000 0.00000 0.00000 0.00000 0.00160 121 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 122 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 123 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 124 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 121 5D+1 0.00290 122 5D-1 0.00000 0.00106 123 5D+2 0.00000 0.00000 0.00037 124 5D-2 0.00000 0.00000 0.00000 0.00026 Gross orbital populations: 1 1 1 Al 1S 1.99968 2 2S 1.99519 3 2PX 1.98730 4 2PY 1.98858 5 2PZ 1.98721 6 3S 0.80090 7 3PX 0.41821 8 3PY 0.51023 9 3PZ 0.33105 10 4S -0.05301 11 4PX 0.07129 12 4PY 0.03303 13 4PZ 0.05745 14 5D 0 0.04161 15 5D+1 0.07934 16 5D-1 0.05054 17 5D+2 0.08762 18 5D-2 0.08965 19 2 Al 1S 1.99971 20 2S 1.99544 21 2PX 1.98714 22 2PY 1.98821 23 2PZ 1.98708 24 3S 0.87509 25 3PX 0.42875 26 3PY 0.53481 27 3PZ 0.33198 28 4S -0.08248 29 4PX 0.10514 30 4PY -0.01275 31 4PZ 0.07991 32 5D 0 0.03997 33 5D+1 0.07620 34 5D-1 0.04275 35 5D+2 0.07826 36 5D-2 0.08345 37 3 Cl 1S 1.99965 38 2S 1.99704 39 2PX 1.99114 40 2PY 1.99034 41 2PZ 1.99163 42 3S 1.40917 43 3PX 1.23232 44 3PY 1.15318 45 3PZ 1.25904 46 4S 0.52436 47 4PX 0.55390 48 4PY 0.43509 49 4PZ 0.63542 50 5D 0 0.00175 51 5D+1 0.00058 52 5D-1 0.00156 53 5D+2 0.00298 54 5D-2 0.00448 55 4 Cl 1S 1.99965 56 2S 1.99704 57 2PX 1.99114 58 2PY 1.99034 59 2PZ 1.99163 60 3S 1.40917 61 3PX 1.23240 62 3PY 1.15310 63 3PZ 1.25904 64 4S 0.52436 65 4PX 0.55403 66 4PY 0.43496 67 4PZ 0.63542 68 5D 0 0.00175 69 5D+1 0.00058 70 5D-1 0.00157 71 5D+2 0.00298 72 5D-2 0.00447 73 5 Br 1S 0.48126 74 2S 1.47983 75 3PX 0.94021 76 3PY 0.85993 77 3PZ 0.96768 78 4PX 0.82790 79 4PY 0.67601 80 4PZ 0.91734 81 6 Br 1S 0.48126 82 2S 1.47984 83 3PX 0.94031 84 3PY 0.85981 85 3PZ 0.96768 86 4PX 0.82813 87 4PY 0.67581 88 4PZ 0.91734 89 7 Cl 1S 1.99964 90 2S 1.99720 91 2PX 1.99002 92 2PY 1.99194 93 2PZ 1.99077 94 3S 1.41452 95 3PX 1.16864 96 3PY 1.30686 97 3PZ 1.20447 98 4S 0.52849 99 4PX 0.44895 100 4PY 0.62365 101 4PZ 0.48000 102 5D 0 0.00321 103 5D+1 0.00714 104 5D-1 0.00168 105 5D+2 0.00099 106 5D-2 0.00073 107 8 Cl 1S 1.99964 108 2S 1.99720 109 2PX 1.99002 110 2PY 1.99194 111 2PZ 1.99077 112 3S 1.41451 113 3PX 1.16865 114 3PY 1.30685 115 3PZ 1.20442 116 4S 0.52853 117 4PX 0.44900 118 4PY 0.62369 119 4PZ 0.48005 120 5D 0 0.00321 121 5D+1 0.00714 122 5D-1 0.00168 123 5D+2 0.00099 124 5D-2 0.00073 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.269276 -0.045323 0.423978 0.423975 -0.002428 -0.002419 2 Al -0.045323 11.316319 -0.003771 -0.003772 0.443871 0.443832 3 Cl 0.423978 -0.003771 16.817409 -0.017254 -0.000004 -0.000002 4 Cl 0.423975 -0.003772 -0.017254 16.817394 -0.000002 -0.000004 5 Br -0.002428 0.443871 -0.000004 -0.000002 6.762913 -0.017680 6 Br -0.002419 0.443832 -0.000002 -0.000004 -0.017680 6.762969 7 Cl 0.204589 0.193572 -0.018366 -0.018352 -0.018240 -0.018248 8 Cl 0.204205 0.193908 -0.018352 -0.018360 -0.018272 -0.018256 7 8 1 Al 0.204589 0.204205 2 Al 0.193572 0.193908 3 Cl -0.018366 -0.018352 4 Cl -0.018352 -0.018360 5 Br -0.018240 -0.018272 6 Br -0.018248 -0.018256 7 Cl 16.884003 -0.050069 8 Cl -0.050069 16.884209 Mulliken atomic charges: 1 1 Al 0.524146 2 Al 0.461365 3 Cl -0.183638 4 Cl -0.183625 5 Br -0.150157 6 Br -0.150191 7 Cl -0.158889 8 Cl -0.159012 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.524146 2 Al 0.461365 3 Cl -0.183638 4 Cl -0.183625 5 Br -0.150157 6 Br -0.150191 7 Cl -0.158889 8 Cl -0.159012 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 3014.4700 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1877 Y= -0.0011 Z= 0.0024 Tot= 0.1877 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.6041 YY= -114.6640 ZZ= -102.9065 XY= -0.0002 XZ= -0.0062 YZ= 0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2126 YY= -3.2724 ZZ= 8.4850 XY= -0.0002 XZ= -0.0062 YZ= 0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 159.6225 YYY= 0.0275 ZZZ= 0.0066 XYY= 52.6402 XXY= 0.0182 XXZ= 0.0124 XZZ= 45.4336 YZZ= 0.0076 YYZ= -0.0009 XYZ= -0.0039 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3214.7415 YYYY= -1366.2482 ZZZZ= -521.3888 XXXY= -0.0785 XXXZ= -0.0355 YYYX= -0.0602 YYYZ= 0.0164 ZZZX= 0.0010 ZZZY= 0.0190 XXYY= -778.3943 XXZZ= -587.8589 YYZZ= -323.0181 XXYZ= 0.0149 YYXZ= 0.0105 ZZXY= -0.0154 N-N= 8.306977407390D+02 E-N=-7.244840689338D+03 KE= 2.329925046328D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.591718 137.058649 2 O -101.591665 137.059861 3 O -101.536768 137.060502 4 O -101.536765 137.060553 5 O -56.163687 79.224046 6 O -56.163003 79.221962 7 O -9.527446 21.698846 8 O -9.527371 21.704396 9 O -9.470529 21.705114 10 O -9.470521 21.705697 11 O -7.285429 20.530946 12 O -7.285376 20.531830 13 O -7.284548 20.538495 14 O -7.284498 20.538893 15 O -7.281114 20.543714 16 O -7.281055 20.546472 17 O -7.230157 20.533689 18 O -7.230136 20.536731 19 O -7.225508 20.544303 20 O -7.225481 20.548800 21 O -7.225289 20.542914 22 O -7.225268 20.546317 23 O -4.252599 10.837240 24 O -4.249781 10.835553 25 O -2.806347 9.813695 26 O -2.805620 9.805429 27 O -2.804244 9.805050 28 O -2.804025 9.814481 29 O -2.803082 9.805809 30 O -2.801170 9.804623 31 O -0.910567 2.878636 32 O -0.887655 3.150139 33 O -0.840267 3.018655 34 O -0.831035 3.118320 35 O -0.785312 0.519727 36 O -0.775629 0.492791 37 O -0.511686 1.957587 38 O -0.507770 1.947741 39 O -0.463842 2.082142 40 O -0.433637 1.954087 41 O -0.430261 2.016506 42 O -0.412238 2.468647 43 O -0.402153 1.382866 44 O -0.401317 2.254533 45 O -0.396921 2.134909 46 O -0.368234 1.193399 47 O -0.358389 2.186492 48 O -0.356820 2.158795 49 O -0.346494 2.292597 50 O -0.339936 2.349999 51 O -0.330738 0.687986 52 O -0.328775 0.775974 53 O -0.319011 0.720855 54 O -0.313089 0.714526 55 V -0.066390 1.799679 56 V -0.044458 2.484233 57 V -0.032471 1.303937 58 V 0.012447 1.016188 59 V 0.021551 1.497366 60 V 0.028475 1.507128 61 V 0.029616 1.222202 62 V 0.051045 1.097542 63 V 0.083855 1.044723 64 V 0.115496 1.121795 65 V 0.134594 1.338687 66 V 0.146321 1.226726 67 V 0.149713 1.363818 68 V 0.170459 1.495433 69 V 0.182889 1.435049 70 V 0.195933 0.991317 71 V 0.278928 1.475503 72 V 0.324518 1.718553 73 V 0.326098 2.168057 74 V 0.332908 1.728084 75 V 0.342002 1.519884 76 V 0.363285 1.165158 77 V 0.366730 1.670233 78 V 0.375380 1.346169 79 V 0.378033 1.995801 80 V 0.414027 1.882486 81 V 0.430438 1.867333 82 V 0.432752 1.832882 83 V 0.470486 2.391325 84 V 0.489806 1.987085 85 V 0.515888 1.897419 86 V 0.517906 2.491268 87 V 0.520259 2.322235 88 V 0.538403 1.677681 89 V 0.547260 1.875775 90 V 0.549810 2.899665 91 V 0.553638 2.837011 92 V 0.555066 1.659821 93 V 0.579641 2.271074 94 V 0.604341 2.617508 95 V 0.623350 1.826153 96 V 0.624951 2.046242 97 V 0.632928 3.357850 98 V 0.641032 2.521157 99 V 0.659080 2.310152 100 V 0.663199 2.540540 101 V 0.695226 2.565880 102 V 0.751029 2.620124 103 V 0.795229 2.647667 104 V 0.806577 2.710395 105 V 0.818982 2.646973 106 V 0.824879 2.612575 107 V 0.849620 2.641804 108 V 0.851084 2.627470 109 V 0.851496 2.624442 110 V 0.852588 2.635739 111 V 0.856844 2.660357 112 V 0.898783 2.692508 113 V 0.926692 2.751084 114 V 0.964106 2.843358 115 V 0.980333 2.654756 116 V 1.011087 2.798897 117 V 1.052429 3.113394 118 V 1.069603 3.208849 119 V 1.092070 2.864034 120 V 1.144778 2.930454 121 V 1.246562 3.124607 122 V 1.277218 3.229868 123 V 19.306255 4.384138 124 V 19.396283 4.371155 Total kinetic energy from orbitals= 2.329925046328D+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: lm2510_dimer2_Brsameside Storage needed: 46708 in NPA, 61958 in NBO ( 917503600 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Al 1 S Cor( 1S) 2.00000 -55.60356 2 Al 1 S Cor( 2S) 1.99934 -4.77287 3 Al 1 S Val( 3S) 0.58328 -0.21222 4 Al 1 S Ryd( 4S) 0.00081 0.15874 5 Al 1 px Cor( 2p) 1.99991 -2.80005 6 Al 1 px Val( 3p) 0.30577 -0.03976 7 Al 1 px Ryd( 4p) 0.00396 0.16592 8 Al 1 py Cor( 2p) 1.99996 -2.79700 9 Al 1 py Val( 3p) 0.32944 -0.01732 10 Al 1 py Ryd( 4p) 0.00609 0.18919 11 Al 1 pz Cor( 2p) 1.99991 -2.80201 12 Al 1 pz Val( 3p) 0.28771 -0.05555 13 Al 1 pz Ryd( 4p) 0.00367 0.13795 14 Al 1 dxy Ryd( 3d) 0.01400 0.53385 15 Al 1 dxz Ryd( 3d) 0.01133 0.50651 16 Al 1 dyz Ryd( 3d) 0.00893 0.41550 17 Al 1 dx2y2 Ryd( 3d) 0.01587 0.48079 18 Al 1 dz2 Ryd( 3d) 0.00491 0.47382 19 Al 2 S Cor( 1S) 2.00000 -55.61123 20 Al 2 S Cor( 2S) 1.99953 -4.77103 21 Al 2 S Val( 3S) 0.68590 -0.24250 22 Al 2 S Ryd( 4S) 0.00172 0.20131 23 Al 2 px Cor( 2p) 1.99993 -2.80297 24 Al 2 px Val( 3p) 0.33987 -0.04607 25 Al 2 px Ryd( 4p) 0.00765 0.19543 26 Al 2 py Cor( 2p) 1.99996 -2.80096 27 Al 2 py Val( 3p) 0.38240 0.02575 28 Al 2 py Ryd( 4p) 0.01326 0.26684 29 Al 2 pz Cor( 2p) 1.99992 -2.80447 30 Al 2 pz Val( 3p) 0.31119 -0.08023 31 Al 2 pz Ryd( 4p) 0.00469 0.14495 32 Al 2 dxy Ryd( 3d) 0.01584 0.51983 33 Al 2 dxz Ryd( 3d) 0.01103 0.58058 34 Al 2 dyz Ryd( 3d) 0.00860 0.41637 35 Al 2 dx2y2 Ryd( 3d) 0.01496 0.49559 36 Al 2 dz2 Ryd( 3d) 0.00633 0.49998 37 Cl 3 S Cor( 1S) 2.00000 -100.89670 38 Cl 3 S Cor( 2S) 1.99978 -9.76838 39 Cl 3 S Val( 3S) 1.89043 -1.09001 40 Cl 3 S Ryd( 4S) 0.00015 0.68744 41 Cl 3 px Cor( 2p) 1.99997 -7.22239 42 Cl 3 px Val( 3p) 1.88352 -0.34959 43 Cl 3 px Ryd( 4p) 0.00048 0.55138 44 Cl 3 py Cor( 2p) 1.99995 -7.22461 45 Cl 3 py Val( 3p) 1.78519 -0.36687 46 Cl 3 py Ryd( 4p) 0.00114 0.49362 47 Cl 3 pz Cor( 2p) 1.99999 -7.22153 48 Cl 3 pz Val( 3p) 1.92509 -0.34325 49 Cl 3 pz Ryd( 4p) 0.00034 0.50920 50 Cl 3 dxy Ryd( 3d) 0.00223 0.98065 51 Cl 3 dxz Ryd( 3d) 0.00033 0.85987 52 Cl 3 dyz Ryd( 3d) 0.00097 0.87920 53 Cl 3 dx2y2 Ryd( 3d) 0.00167 0.92743 54 Cl 3 dz2 Ryd( 3d) 0.00083 0.90656 55 Cl 4 S Cor( 1S) 2.00000 -100.89671 56 Cl 4 S Cor( 2S) 1.99978 -9.76838 57 Cl 4 S Val( 3S) 1.89043 -1.09001 58 Cl 4 S Ryd( 4S) 0.00015 0.68745 59 Cl 4 px Cor( 2p) 1.99997 -7.22239 60 Cl 4 px Val( 3p) 1.88361 -0.34958 61 Cl 4 px Ryd( 4p) 0.00048 0.55138 62 Cl 4 py Cor( 2p) 1.99995 -7.22462 63 Cl 4 py Val( 3p) 1.78509 -0.36689 64 Cl 4 py Ryd( 4p) 0.00114 0.49359 65 Cl 4 pz Cor( 2p) 1.99999 -7.22153 66 Cl 4 pz Val( 3p) 1.92508 -0.34326 67 Cl 4 pz Ryd( 4p) 0.00034 0.50921 68 Cl 4 dxy Ryd( 3d) 0.00223 0.98051 69 Cl 4 dxz Ryd( 3d) 0.00033 0.85985 70 Cl 4 dyz Ryd( 3d) 0.00097 0.87922 71 Cl 4 dx2y2 Ryd( 3d) 0.00167 0.92756 72 Cl 4 dz2 Ryd( 3d) 0.00083 0.90656 73 Br 5 S Val( 4S) 1.88530 -0.70791 74 Br 5 S Ryd( 5S) 0.00008 19.02029 75 Br 5 px Val( 4p) 1.86082 -0.31496 76 Br 5 px Ryd( 5p) 0.00037 0.60616 77 Br 5 py Val( 4p) 1.72452 -0.32712 78 Br 5 py Ryd( 5p) 0.00090 0.57109 79 Br 5 pz Val( 4p) 1.91609 -0.31181 80 Br 5 pz Ryd( 5p) 0.00031 0.55130 81 Br 6 S Val( 4S) 1.88531 -0.70791 82 Br 6 S Ryd( 5S) 0.00008 19.02031 83 Br 6 px Val( 4p) 1.86100 -0.31494 84 Br 6 px Ryd( 5p) 0.00037 0.60614 85 Br 6 py Val( 4p) 1.72432 -0.32713 86 Br 6 py Ryd( 5p) 0.00090 0.57111 87 Br 6 pz Val( 4p) 1.91610 -0.31180 88 Br 6 pz Ryd( 5p) 0.00031 0.55131 89 Cl 7 S Cor( 1S) 2.00000 -100.65224 90 Cl 7 S Cor( 2S) 1.99979 -10.12684 91 Cl 7 S Val( 3S) 1.86625 -1.13308 92 Cl 7 S Ryd( 4S) 0.00122 0.68308 93 Cl 7 px Cor( 2p) 1.99994 -7.28050 94 Cl 7 px Val( 3p) 1.76333 -0.41508 95 Cl 7 px Ryd( 4p) 0.00023 0.63864 96 Cl 7 py Cor( 2p) 1.99999 -7.27659 97 Cl 7 py Val( 3p) 1.95138 -0.39655 98 Cl 7 py Ryd( 4p) 0.00018 0.50668 99 Cl 7 pz Cor( 2p) 1.99997 -7.27982 100 Cl 7 pz Val( 3p) 1.83985 -0.42347 101 Cl 7 pz Ryd( 4p) 0.00031 0.52056 102 Cl 7 dxy Ryd( 3d) 0.00030 0.80632 103 Cl 7 dxz Ryd( 3d) 0.00395 0.93718 104 Cl 7 dyz Ryd( 3d) 0.00128 0.80489 105 Cl 7 dx2y2 Ryd( 3d) 0.00055 0.85106 106 Cl 7 dz2 Ryd( 3d) 0.00216 0.82638 107 Cl 8 S Cor( 1S) 2.00000 -100.65180 108 Cl 8 S Cor( 2S) 1.99979 -10.12717 109 Cl 8 S Val( 3S) 1.86628 -1.13304 110 Cl 8 S Ryd( 4S) 0.00122 0.68307 111 Cl 8 px Cor( 2p) 1.99994 -7.28045 112 Cl 8 px Val( 3p) 1.76337 -0.41502 113 Cl 8 px Ryd( 4p) 0.00023 0.63867 114 Cl 8 py Cor( 2p) 1.99999 -7.27654 115 Cl 8 py Val( 3p) 1.95139 -0.39650 116 Cl 8 py Ryd( 4p) 0.00018 0.50670 117 Cl 8 pz Cor( 2p) 1.99997 -7.27978 118 Cl 8 pz Val( 3p) 1.83983 -0.42342 119 Cl 8 pz Ryd( 4p) 0.00031 0.52061 120 Cl 8 dxy Ryd( 3d) 0.00030 0.80635 121 Cl 8 dxz Ryd( 3d) 0.00395 0.93710 122 Cl 8 dyz Ryd( 3d) 0.00128 0.80491 123 Cl 8 dx2y2 Ryd( 3d) 0.00055 0.85105 124 Cl 8 dz2 Ryd( 3d) 0.00216 0.82638 [ 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 1.42511 9.99912 1.50621 0.06957 11.57489 Al 2 1.19720 9.99935 1.71936 0.08409 11.80280 Cl 3 -0.49205 9.99969 7.48422 0.00815 17.49205 Cl 4 -0.49204 9.99969 7.48421 0.00815 17.49204 Br 5 -0.38840 28.00000 7.38673 0.00166 35.38840 Br 6 -0.38840 28.00000 7.38673 0.00166 35.38840 Cl 7 -0.43068 9.99969 7.42082 0.01018 17.43068 Cl 8 -0.43074 9.99969 7.42087 0.01018 17.43074 ======================================================================= * Total * 0.00000 115.99722 47.80915 0.19363 164.00000 Natural Population -------------------------------------------------------- Effective Core 56.00000 Core 59.99722 ( 99.9954% of 60) Valence 47.80915 ( 99.6024% of 48) Natural Minimal Basis 163.80637 ( 99.8819% of 164) Natural Rydberg Basis 0.19363 ( 0.1181% of 164) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.58)3p( 0.92)3d( 0.06)4p( 0.01) Al 2 [core]3S( 0.69)3p( 1.03)3d( 0.06)4p( 0.03) Cl 3 [core]3S( 1.89)3p( 5.59)3d( 0.01) Cl 4 [core]3S( 1.89)3p( 5.59)3d( 0.01) Br 5 [core]4S( 1.89)4p( 5.50) Br 6 [core]4S( 1.89)4p( 5.50) Cl 7 [core]3S( 1.87)3p( 5.55)3d( 0.01) Cl 8 [core]3S( 1.87)3p( 5.55)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) 1.90 162.95962 1.04038 30 8 0 16 0 4 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 56.00000 Core 59.99720 ( 99.995% of 60) Valence Lewis 46.96242 ( 97.838% of 48) ================== ============================ Total Lewis 162.95962 ( 99.366% of 164) ----------------------------------------------------- Valence non-Lewis 0.84971 ( 0.518% of 164) Rydberg non-Lewis 0.19067 ( 0.116% of 164) ================== ============================ Total non-Lewis 1.04038 ( 0.634% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97727) BD ( 1)Al 1 -Cl 3 ( 17.38%) 0.4169*Al 1 s( 29.83%)p 2.26( 67.49%)d 0.09( 2.68%) 0.0000 -0.0002 0.5461 -0.0090 -0.0001 -0.4344 -0.0222 0.0000 -0.6959 -0.0381 0.0000 0.0000 0.0000 0.1187 0.0000 0.0000 -0.0885 -0.0697 ( 82.62%) 0.9090*Cl 3 s( 27.88%)p 2.58( 71.93%)d 0.01( 0.19%) 0.0000 0.0000 0.5280 -0.0004 0.0000 0.4210 -0.0100 0.0000 0.7358 -0.0237 0.0000 0.0002 0.0000 0.0326 0.0000 0.0000 -0.0189 -0.0213 2. (1.97727) BD ( 1)Al 1 -Cl 4 ( 17.38%) 0.4169*Al 1 s( 29.83%)p 2.26( 67.49%)d 0.09( 2.68%) 0.0000 -0.0002 0.5461 -0.0090 -0.0001 -0.4340 -0.0222 0.0000 0.6962 0.0381 0.0000 -0.0003 0.0000 -0.1186 0.0001 -0.0001 -0.0887 -0.0697 ( 82.62%) 0.9090*Cl 4 s( 27.88%)p 2.58( 71.93%)d 0.01( 0.19%) 0.0000 0.0000 0.5280 -0.0004 0.0000 0.4205 -0.0099 0.0000 -0.7361 0.0237 0.0000 0.0006 0.0000 -0.0326 0.0000 0.0000 -0.0189 -0.0213 3. (1.96762) BD ( 1)Al 1 -Cl 7 ( 11.92%) 0.3453*Al 1 s( 20.12%)p 3.80( 76.53%)d 0.17( 3.35%) 0.0000 0.0011 -0.4483 -0.0145 0.0003 -0.5371 -0.0123 0.0000 0.0001 0.0000 -0.0003 -0.6890 -0.0457 0.0000 -0.1523 0.0000 -0.0913 -0.0439 ( 88.08%) 0.9385*Cl 7 s( 21.28%)p 3.69( 78.57%)d 0.01( 0.14%) 0.0000 0.0002 -0.4613 -0.0063 0.0000 0.7152 -0.0006 0.0000 -0.0002 0.0000 0.0000 0.5237 -0.0057 0.0000 -0.0317 0.0000 -0.0096 -0.0181 4. (1.96759) BD ( 1)Al 1 -Cl 8 ( 11.91%) 0.3451*Al 1 s( 20.10%)p 3.81( 76.56%)d 0.17( 3.34%) 0.0000 0.0011 -0.4481 -0.0146 0.0003 -0.5372 -0.0122 0.0000 0.0003 0.0000 0.0003 0.6891 0.0457 0.0001 0.1523 -0.0001 -0.0913 -0.0438 ( 88.09%) 0.9386*Cl 8 s( 21.26%)p 3.70( 78.60%)d 0.01( 0.14%) 0.0000 0.0002 -0.4610 -0.0063 0.0000 0.7153 -0.0005 0.0000 -0.0002 0.0000 0.0000 -0.5238 0.0057 0.0000 0.0317 0.0000 -0.0096 -0.0182 5. (1.96864) BD ( 1)Al 2 -Br 5 ( 21.17%) 0.4601*Al 2 s( 29.74%)p 2.27( 67.54%)d 0.09( 2.72%) 0.0000 -0.0001 0.5454 -0.0043 0.0000 0.4356 0.0315 0.0000 -0.6938 -0.0575 0.0000 0.0001 0.0000 -0.1230 0.0000 0.0000 -0.0837 -0.0710 ( 78.83%) 0.8878*Br 5 s( 22.52%)p 3.44( 77.48%) 0.4745 -0.0033 -0.4322 -0.0110 0.7664 0.0229 0.0001 0.0000 6. (1.96863) BD ( 1)Al 2 -Br 6 ( 21.17%) 0.4602*Al 2 s( 29.74%)p 2.27( 67.54%)d 0.09( 2.72%) 0.0000 -0.0001 0.5454 -0.0043 0.0000 0.4350 0.0315 0.0000 0.6942 0.0575 0.0000 0.0001 0.0000 0.1228 0.0000 0.0000 -0.0839 -0.0710 ( 78.83%) 0.8878*Br 6 s( 22.51%)p 3.44( 77.49%) 0.4745 -0.0033 -0.4316 -0.0109 -0.7668 -0.0229 -0.0001 0.0000 7. (1.96846) BD ( 1)Al 2 -Cl 7 ( 12.20%) 0.3493*Al 2 s( 20.18%)p 3.80( 76.59%)d 0.16( 3.23%) 0.0000 -0.0009 0.4490 0.0125 0.0002 -0.5372 -0.0188 0.0000 -0.0002 0.0000 0.0002 0.6891 0.0463 0.0001 -0.1520 -0.0001 0.0803 0.0524 ( 87.80%) 0.9370*Cl 7 s( 24.20%)p 3.12( 75.63%)d 0.01( 0.17%) 0.0000 -0.0002 0.4918 0.0136 0.0000 0.6971 0.0024 0.0000 0.0002 0.0000 0.0000 -0.5198 0.0029 0.0000 -0.0348 0.0000 0.0127 0.0188 8. (1.96849) BD ( 1)Al 2 -Cl 8 ( 12.21%) 0.3494*Al 2 s( 20.20%)p 3.79( 76.57%)d 0.16( 3.23%) 0.0000 -0.0009 0.4493 0.0125 0.0002 -0.5371 -0.0189 0.0000 -0.0002 0.0000 -0.0002 -0.6890 -0.0463 0.0001 0.1520 0.0001 0.0804 0.0524 ( 87.79%) 0.9370*Cl 8 s( 24.22%)p 3.12( 75.61%)d 0.01( 0.17%) 0.0000 -0.0002 0.4919 0.0136 0.0000 0.6970 0.0024 0.0000 0.0004 0.0000 0.0000 0.5199 -0.0029 0.0000 0.0348 0.0000 0.0128 0.0188 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. (1.99933) CR ( 2)Al 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0012 0.0000 0.0000 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0001 11. (1.99991) CR ( 3)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99996) CR ( 4)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 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 -0.0001 0.0000 0.0000 0.0000 14. (2.00000) CR ( 1)Al 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99953) CR ( 2)Al 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0009 0.0000 0.0000 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 16. (1.99994) CR ( 3)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 -1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99996) CR ( 4)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99992) CR ( 5)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 19. (2.00000) CR ( 1)Cl 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99977) CR ( 2)Cl 3 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99997) CR ( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99995) CR ( 4)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99999) CR ( 5)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (2.00000) CR ( 1)Cl 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99977) CR ( 2)Cl 4 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99997) CR ( 3)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.99995) CR ( 4)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 -1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. (1.99999) CR ( 5)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 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. (1.99994) CR ( 3)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. (1.99999) CR ( 4)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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. (1.99979) CR ( 2)Cl 8 s(100.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. (1.99994) CR ( 3)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. (1.99999) CR ( 4)Cl 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. (1.99997) CR ( 5)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. (1.98545) LP ( 1)Cl 3 s( 72.08%)p 0.39( 27.91%)d 0.00( 0.02%) 0.0000 -0.0003 0.8490 0.0005 -0.0001 -0.2464 0.0035 -0.0001 -0.4672 0.0073 0.0000 -0.0001 0.0000 -0.0092 0.0000 0.0000 0.0057 0.0064 40. (1.93367) LP ( 2)Cl 3 s( 0.02%)p99.99( 99.91%)d 2.62( 0.06%) 0.0000 0.0000 0.0154 -0.0004 0.0000 -0.8723 -0.0097 0.0000 0.4880 0.0052 0.0000 -0.0024 0.0000 -0.0122 0.0000 0.0000 -0.0218 0.0003 41. (1.92656) LP ( 3)Cl 3 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0022 0.0000 0.0000 0.0010 0.0000 0.0000 0.9996 0.0117 0.0000 0.0124 0.0218 0.0000 0.0000 42. (1.98545) LP ( 1)Cl 4 s( 72.08%)p 0.39( 27.91%)d 0.00( 0.02%) 0.0000 -0.0003 0.8490 0.0005 -0.0001 -0.2461 0.0035 0.0001 0.4674 -0.0073 0.0000 -0.0003 0.0000 0.0092 0.0000 0.0000 0.0058 0.0064 43. (1.93367) LP ( 2)Cl 4 s( 0.02%)p99.99( 99.91%)d 2.62( 0.06%) 0.0000 0.0000 0.0154 -0.0004 0.0000 -0.8726 -0.0097 0.0000 -0.4875 -0.0052 0.0000 -0.0011 0.0000 0.0123 0.0000 0.0000 -0.0218 0.0003 44. (1.92656) LP ( 3)Cl 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0117 0.0000 0.0124 -0.0218 0.0000 0.0000 45. (1.97732) LP ( 1)Br 5 s( 77.46%)p 0.29( 22.54%) 0.8801 0.0016 0.2223 0.0012 -0.4195 -0.0024 0.0002 0.0000 46. (1.92510) LP ( 2)Br 5 s( 0.01%)p99.99( 99.99%) 0.0110 0.0003 0.8738 -0.0074 0.4860 -0.0044 0.0022 0.0000 47. (1.91631) LP ( 3)Br 5 s( 0.00%)p 1.00(100.00%) 0.0002 0.0000 0.0019 0.0000 0.0010 0.0000 -0.9999 0.0108 48. (1.97732) LP ( 1)Br 6 s( 77.47%)p 0.29( 22.53%) 0.8802 0.0016 0.2219 0.0012 0.4196 0.0024 0.0002 0.0000 49. (1.92510) LP ( 2)Br 6 s( 0.01%)p99.99( 99.99%) 0.0110 0.0003 0.8742 -0.0074 -0.4853 0.0044 0.0010 0.0000 50. (1.91632) LP ( 3)Br 6 s( 0.00%)p 1.00(100.00%) 0.0001 0.0000 0.0009 0.0000 -0.0003 0.0000 -0.9999 0.0108 51. (1.98228) LP ( 1)Cl 7 s( 54.54%)p 0.83( 45.43%)d 0.00( 0.03%) 0.0000 -0.0002 0.7384 -0.0121 0.0000 -0.0176 -0.0002 0.0000 -0.0001 0.0000 0.0001 0.6738 -0.0042 0.0000 0.0017 0.0000 0.0001 -0.0179 52. (1.95254) LP ( 2)Cl 7 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0001 -0.9997 -0.0047 0.0000 -0.0003 0.0000 -0.0007 0.0000 0.0239 0.0000 0.0000 53. (1.98228) LP ( 1)Cl 8 s( 54.55%)p 0.83( 45.42%)d 0.00( 0.03%) 0.0000 -0.0002 0.7385 -0.0121 0.0000 -0.0179 -0.0001 0.0000 -0.0002 0.0000 -0.0001 -0.6737 0.0042 0.0000 -0.0017 0.0000 0.0001 -0.0179 54. (1.95254) LP ( 2)Cl 8 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0001 0.0000 0.0001 -0.9997 -0.0047 0.0000 0.0004 0.0000 -0.0007 0.0000 -0.0239 0.0000 0.0000 55. (0.02487) RY*( 1)Al 1 s( 0.11%)p99.99( 14.23%)d99.99( 85.67%) 0.0000 0.0000 0.0291 0.0150 0.0000 -0.2048 0.3168 0.0000 0.0001 -0.0002 0.0000 -0.0006 0.0010 -0.0004 0.0023 0.0002 0.8823 0.2796 56. (0.02181) RY*( 2)Al 1 s( 0.00%)p 1.00( 17.15%)d 4.83( 82.85%) 0.0000 0.0000 0.0001 0.0003 0.0000 -0.0005 0.0008 0.0000 0.0001 -0.0002 0.0000 0.2242 -0.3482 0.0003 -0.9102 0.0003 0.0024 0.0005 57. (0.01787) RY*( 3)Al 1 s( 0.00%)p 1.00( 23.43%)d 3.27( 76.57%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0001 0.0000 0.1739 -0.4517 0.0000 -0.0001 0.0003 0.8751 0.0003 0.0010 0.0004 0.0000 58. (0.00893) RY*( 4)Al 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0003 0.0000 0.0000 0.0000 -0.0010 0.0003 1.0000 -0.0001 -0.0004 59. (0.00356) RY*( 5)Al 1 s( 0.00%)p 1.00( 79.39%)d 0.26( 20.61%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0005 0.0000 0.0286 0.8906 0.0000 0.0000 -0.0003 0.4540 0.0000 0.0002 0.0009 -0.0009 60. (0.00320) RY*( 6)Al 1 s( 0.25%)p99.99( 35.87%)d99.99( 63.88%) 0.0000 0.0000 -0.0266 0.0424 0.0000 0.0161 -0.5987 0.0000 0.0000 -0.0011 0.0000 -0.0001 -0.0024 -0.0008 0.0012 -0.0002 0.4319 -0.6725 61. (0.00208) RY*( 7)Al 1 s( 0.00%)p 1.00( 87.48%)d 0.14( 12.52%) 0.0000 0.0000 -0.0001 0.0005 0.0000 0.0001 -0.0008 0.0000 0.0000 0.0004 0.0000 0.0161 0.9352 0.0000 -0.3538 0.0001 0.0010 -0.0026 62. (0.00161) RY*( 8)Al 1 s( 12.16%)p 4.00( 48.57%)d 3.23( 39.27%) 0.0000 0.0000 -0.0160 0.3483 0.0000 0.0469 0.6954 0.0000 0.0000 -0.0003 0.0000 0.0000 -0.0011 0.0000 0.0006 -0.0003 -0.0461 -0.6250 63. (0.00047) RY*( 9)Al 1 s( 87.61%)p 0.07( 5.80%)d 0.08( 6.59%) 0.0000 0.0000 0.0033 0.9360 0.0000 -0.0400 -0.2375 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 -0.0211 0.2559 64. (0.02703) RY*( 1)Al 2 s( 0.21%)p99.99( 27.21%)d99.99( 72.58%) 0.0000 0.0000 0.0346 0.0299 0.0000 0.1958 -0.4835 0.0000 0.0002 -0.0004 0.0000 0.0005 -0.0009 0.0004 0.0015 0.0000 0.7911 0.3160 65. (0.02408) RY*( 2)Al 2 s( 0.00%)p 1.00( 47.07%)d 1.12( 52.93%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 -0.0004 0.0000 -0.1836 0.6610 0.0000 0.0014 -0.0026 0.7275 0.0056 0.0004 -0.0003 0.0001 66. (0.02378) RY*( 3)Al 2 s( 0.00%)p 1.00( 22.60%)d 3.42( 77.40%) 0.0000 0.0000 0.0001 0.0001 0.0000 0.0004 -0.0008 0.0000 -0.0011 0.0042 0.0000 -0.2223 0.4202 0.0046 -0.8797 -0.0004 0.0015 0.0005 67. (0.00860) RY*( 4)Al 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0009 0.0000 0.0000 -0.0001 0.0003 -0.0005 1.0000 0.0000 0.0001 68. (0.00597) RY*( 5)Al 2 s( 0.00%)p 1.00( 55.95%)d 0.79( 44.05%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0557 0.7459 0.0000 0.0000 0.0000 -0.6637 0.0001 0.0009 0.0007 -0.0002 69. (0.00465) RY*( 6)Al 2 s( 15.89%)p 2.04( 32.43%)d 3.25( 51.68%) 0.0000 0.0000 0.0109 0.3984 0.0000 0.0014 -0.5695 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0008 -0.0006 -0.0005 0.0000 -0.5492 0.4638 70. (0.00267) RY*( 7)Al 2 s( 10.10%)p 2.31( 23.34%)d 6.59( 66.56%) 0.0000 0.0000 -0.0183 0.3172 0.0000 -0.0649 -0.4788 0.0000 0.0000 -0.0003 0.0000 0.0001 0.0023 0.0001 0.0011 0.0001 0.0378 -0.8150 71. (0.00229) RY*( 8)Al 2 s( 0.00%)p 1.00( 82.02%)d 0.22( 17.98%) 0.0000 0.0000 0.0000 0.0004 0.0000 0.0002 0.0010 0.0000 0.0000 -0.0001 0.0000 0.0328 0.9050 0.0000 0.4240 0.0003 -0.0003 0.0026 72. (0.00086) RY*( 9)Al 2 s( 73.94%)p 0.29( 21.13%)d 0.07( 4.93%) 0.0000 0.0000 -0.0071 0.8599 0.0000 0.0365 0.4582 0.0000 0.0000 0.0001 0.0000 -0.0001 -0.0009 0.0001 -0.0003 0.0001 0.2099 0.0725 73. (0.00022) RY*( 1)Cl 3 s( 63.08%)p 0.31( 19.75%)d 0.27( 17.16%) 0.0000 0.0000 0.0002 0.7942 0.0000 -0.0105 0.4344 0.0000 0.0090 0.0929 0.0000 0.0000 -0.0005 0.3229 0.0002 0.0003 0.2539 0.0538 74. (0.00015) RY*( 2)Cl 3 s( 1.44%)p14.31( 20.66%)d53.97( 77.90%) 0.0000 0.0000 -0.0044 0.1201 0.0000 0.0057 0.4346 0.0000 -0.0204 -0.1312 0.0000 0.0000 -0.0003 -0.1430 -0.0001 0.0000 -0.8382 -0.2364 75. (0.00013) RY*( 3)Cl 3 s( 0.35%)p99.99( 56.04%)d99.99( 43.61%) 0.0000 0.0000 -0.0125 0.0578 0.0000 -0.0284 -0.3075 0.0000 -0.0368 -0.6809 0.0000 0.0000 -0.0005 0.5574 0.0005 0.0004 -0.0397 -0.3520 76. (0.00009) RY*( 4)Cl 3 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 77. (0.00008) RY*( 5)Cl 3 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 78. (0.00004) RY*( 6)Cl 3 s( 5.53%)p12.62( 69.79%)d 4.46( 24.68%) 79. (0.00001) RY*( 7)Cl 3 s( 27.24%)p 0.91( 24.67%)d 1.77( 48.09%) 80. (0.00001) RY*( 8)Cl 3 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 81. (0.00000) RY*( 9)Cl 3 s( 2.37%)p 3.93( 9.33%)d37.19( 88.29%) 82. (0.00022) RY*( 1)Cl 4 s( 63.09%)p 0.31( 19.73%)d 0.27( 17.18%) 0.0000 0.0000 0.0002 0.7943 0.0000 -0.0105 0.4340 0.0000 -0.0090 -0.0936 0.0000 0.0000 -0.0002 -0.3232 0.0003 -0.0002 0.2538 0.0541 83. (0.00015) RY*( 2)Cl 4 s( 1.45%)p14.24( 20.68%)d53.61( 77.87%) 0.0000 0.0000 -0.0044 0.1204 0.0000 0.0057 0.4352 0.0000 0.0204 0.1304 0.0000 0.0000 -0.0005 0.1443 0.0001 -0.0008 -0.8379 -0.2362 84. (0.00013) RY*( 3)Cl 4 s( 0.35%)p99.99( 56.00%)d99.99( 43.65%) 0.0000 0.0000 -0.0125 0.0581 0.0000 -0.0284 -0.3068 0.0000 0.0368 0.6809 0.0000 0.0000 -0.0002 -0.5575 0.0001 0.0000 -0.0409 -0.3522 85. (0.00009) RY*( 4)Cl 4 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 86. (0.00008) RY*( 5)Cl 4 s( 0.00%)p 1.00( 99.05%)d 0.01( 0.95%) 87. (0.00004) RY*( 6)Cl 4 s( 5.55%)p12.59( 69.84%)d 4.44( 24.62%) 88. (0.00001) RY*( 7)Cl 4 s( 27.22%)p 0.91( 24.67%)d 1.77( 48.11%) 89. (0.00001) RY*( 8)Cl 4 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 90. (0.00000) RY*( 9)Cl 4 s( 2.37%)p 3.94( 9.32%)d37.33( 88.31%) 91. (0.00009) RY*( 1)Br 5 s( 46.42%)p 1.15( 53.58%) 92. (0.00009) RY*( 2)Br 5 s( 0.00%)p 1.00(100.00%) 93. (0.00006) RY*( 3)Br 5 s( 0.03%)p99.99( 99.97%) 94. (0.00002) RY*( 4)Br 5 s( 53.56%)p 0.87( 46.44%) 95. (0.00009) RY*( 1)Br 6 s( 46.42%)p 1.15( 53.58%) 96. (0.00009) RY*( 2)Br 6 s( 0.00%)p 1.00(100.00%) 97. (0.00006) RY*( 3)Br 6 s( 0.03%)p99.99( 99.97%) 98. (0.00002) RY*( 4)Br 6 s( 53.56%)p 0.87( 46.44%) 99. (0.00069) RY*( 1)Cl 7 s( 64.67%)p 0.51( 32.72%)d 0.04( 2.61%) 0.0000 0.0000 -0.0007 0.8042 0.0000 -0.0054 0.3113 0.0000 0.0000 0.0003 0.0000 0.0163 -0.4796 0.0000 0.0044 0.0001 -0.0427 0.1557 100. (0.00042) RY*( 2)Cl 7 s( 0.11%)p64.84( 7.04%)d99.99( 92.85%) 0.0000 0.0000 -0.0004 0.0330 0.0000 -0.0019 0.0006 0.0000 0.0000 0.0000 0.0000 -0.0237 -0.2643 0.0003 -0.0152 0.0002 0.4190 -0.8676 101. (0.00031) RY*( 3)Cl 7 s( 0.00%)p 1.00( 8.25%)d11.12( 91.75%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0004 0.0000 -0.0048 0.2872 0.0000 0.0000 0.0001 0.9505 0.0000 -0.1184 -0.0003 0.0001 102. (0.00021) RY*( 4)Cl 7 s( 9.81%)p 3.13( 30.77%)d 6.05( 59.42%) 0.0000 0.0000 -0.0025 0.3133 0.0000 0.0318 -0.5175 0.0000 0.0000 0.0003 0.0000 0.0108 0.1967 -0.0003 0.7023 0.0001 0.3057 0.0866 103. (0.00017) RY*( 5)Cl 7 s( 0.00%)p 1.00( 5.04%)d18.84( 94.96%) 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 -0.0011 0.0000 -0.0238 0.2232 0.0000 0.0000 -0.0004 -0.1867 -0.0004 -0.9564 -0.0008 -0.0005 104. (0.00015) RY*( 6)Cl 7 s( 4.03%)p15.36( 61.84%)d 8.48( 34.13%) 0.0000 0.0000 0.0012 0.2006 0.0000 -0.0274 -0.7707 0.0000 0.0000 -0.0003 0.0000 0.0025 -0.1539 0.0000 -0.5770 0.0012 -0.0890 0.0211 105. (0.00011) RY*( 7)Cl 7 s( 0.00%)p 1.00( 86.77%)d 0.15( 13.23%) 0.0000 0.0000 0.0000 0.0005 0.0000 0.0000 0.0000 0.0000 -0.0021 -0.9315 0.0000 0.0000 0.0003 0.2483 0.0000 -0.2658 0.0005 0.0002 106. (0.00007) RY*( 8)Cl 7 s( 5.51%)p 5.57( 30.68%)d11.58( 63.81%) 107. (0.00003) RY*( 9)Cl 7 s( 15.85%)p 2.36( 37.32%)d 2.96( 46.83%) 108. (0.00069) RY*( 1)Cl 8 s( 64.74%)p 0.50( 32.64%)d 0.04( 2.62%) 0.0000 0.0000 -0.0007 0.8046 0.0000 -0.0053 0.3106 0.0000 0.0000 0.0003 0.0000 -0.0163 0.4792 0.0002 -0.0039 0.0000 -0.0425 0.1562 109. (0.00042) RY*( 2)Cl 8 s( 0.11%)p62.50( 7.07%)d99.99( 92.82%) 0.0000 0.0000 -0.0004 0.0336 0.0000 -0.0019 -0.0007 0.0000 0.0000 -0.0002 0.0000 0.0236 0.2649 -0.0005 0.0156 -0.0005 0.4190 -0.8674 110. (0.00031) RY*( 3)Cl 8 s( 0.00%)p 1.00( 8.20%)d11.19( 91.80%) 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0007 0.0000 0.0049 -0.2863 0.0000 0.0000 -0.0005 -0.9506 -0.0001 -0.1199 0.0002 0.0007 111. (0.00021) RY*( 4)Cl 8 s( 9.81%)p 3.15( 30.90%)d 6.04( 59.28%) 0.0000 0.0000 -0.0025 0.3132 0.0000 0.0318 -0.5188 0.0000 0.0000 -0.0002 0.0000 -0.0108 -0.1967 0.0001 -0.7014 -0.0002 0.3055 0.0871 112. (0.00017) RY*( 5)Cl 8 s( 0.00%)p 1.00( 5.05%)d18.79( 94.95%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 -0.0238 0.2235 0.0000 0.0000 0.0001 -0.1881 -0.0007 0.9561 -0.0007 -0.0008 113. (0.00015) RY*( 6)Cl 8 s( 3.96%)p15.59( 61.82%)d 8.63( 34.22%) 0.0000 0.0000 0.0012 0.1991 0.0000 -0.0273 -0.7705 0.0000 0.0000 0.0019 0.0000 -0.0025 0.1542 -0.0012 0.5774 -0.0005 -0.0911 0.0218 114. (0.00011) RY*( 7)Cl 8 s( 0.00%)p 1.00( 86.80%)d 0.15( 13.20%) 0.0000 0.0000 0.0000 0.0007 0.0000 -0.0001 -0.0015 0.0000 -0.0021 -0.9317 0.0000 0.0000 0.0003 0.2470 0.0015 0.2664 -0.0001 0.0001 115. (0.00007) RY*( 8)Cl 8 s( 5.52%)p 5.56( 30.70%)d11.55( 63.78%) 116. (0.00003) RY*( 9)Cl 8 s( 15.82%)p 2.35( 37.25%)d 2.97( 46.93%) 117. (0.07090) BD*( 1)Al 1 -Cl 3 ( 82.62%) 0.9090*Al 1 s( 29.83%)p 2.26( 67.49%)d 0.09( 2.68%) 0.0000 -0.0002 0.5461 -0.0090 -0.0001 -0.4344 -0.0222 0.0000 -0.6959 -0.0381 0.0000 0.0000 0.0000 0.1187 0.0000 0.0000 -0.0885 -0.0697 ( 17.38%) -0.4169*Cl 3 s( 27.88%)p 2.58( 71.93%)d 0.01( 0.19%) 0.0000 0.0000 0.5280 -0.0004 0.0000 0.4210 -0.0100 0.0000 0.7358 -0.0237 0.0000 0.0002 0.0000 0.0326 0.0000 0.0000 -0.0189 -0.0213 118. (0.07091) BD*( 1)Al 1 -Cl 4 ( 82.62%) 0.9090*Al 1 s( 29.83%)p 2.26( 67.49%)d 0.09( 2.68%) 0.0000 -0.0002 0.5461 -0.0090 -0.0001 -0.4340 -0.0222 0.0000 0.6962 0.0381 0.0000 -0.0003 0.0000 -0.1186 0.0001 -0.0001 -0.0887 -0.0697 ( 17.38%) -0.4169*Cl 4 s( 27.88%)p 2.58( 71.93%)d 0.01( 0.19%) 0.0000 0.0000 0.5280 -0.0004 0.0000 0.4205 -0.0099 0.0000 -0.7361 0.0237 0.0000 0.0006 0.0000 -0.0326 0.0000 0.0000 -0.0189 -0.0213 119. (0.12365) BD*( 1)Al 1 -Cl 7 ( 88.08%) 0.9385*Al 1 s( 20.12%)p 3.80( 76.53%)d 0.17( 3.35%) 0.0000 0.0011 -0.4483 -0.0145 0.0003 -0.5371 -0.0123 0.0000 0.0001 0.0000 -0.0003 -0.6890 -0.0457 0.0000 -0.1523 0.0000 -0.0913 -0.0439 ( 11.92%) -0.3453*Cl 7 s( 21.28%)p 3.69( 78.57%)d 0.01( 0.14%) 0.0000 0.0002 -0.4613 -0.0063 0.0000 0.7152 -0.0006 0.0000 -0.0002 0.0000 0.0000 0.5237 -0.0057 0.0000 -0.0317 0.0000 -0.0096 -0.0181 120. (0.12381) BD*( 1)Al 1 -Cl 8 ( 88.09%) 0.9386*Al 1 s( 20.10%)p 3.81( 76.56%)d 0.17( 3.34%) 0.0000 0.0011 -0.4481 -0.0146 0.0003 -0.5372 -0.0122 0.0000 0.0003 0.0000 0.0003 0.6891 0.0457 0.0001 0.1523 -0.0001 -0.0913 -0.0438 ( 11.91%) -0.3451*Cl 8 s( 21.26%)p 3.70( 78.60%)d 0.01( 0.14%) 0.0000 0.0002 -0.4610 -0.0063 0.0000 0.7153 -0.0005 0.0000 -0.0002 0.0000 0.0000 -0.5238 0.0057 0.0000 0.0317 0.0000 -0.0096 -0.0182 121. (0.08310) BD*( 1)Al 2 -Br 5 ( 78.83%) 0.8878*Al 2 s( 29.74%)p 2.27( 67.54%)d 0.09( 2.72%) 0.0000 -0.0001 0.5454 -0.0043 0.0000 0.4356 0.0315 0.0000 -0.6938 -0.0575 0.0000 0.0001 0.0000 -0.1230 0.0000 0.0000 -0.0837 -0.0710 ( 21.17%) -0.4601*Br 5 s( 22.52%)p 3.44( 77.48%) 0.4745 -0.0033 -0.4322 -0.0110 0.7664 0.0229 0.0001 0.0000 122. (0.08312) BD*( 1)Al 2 -Br 6 ( 78.83%) 0.8878*Al 2 s( 29.74%)p 2.27( 67.54%)d 0.09( 2.72%) 0.0000 -0.0001 0.5454 -0.0043 0.0000 0.4350 0.0315 0.0000 0.6942 0.0575 0.0000 0.0001 0.0000 0.1228 0.0000 0.0000 -0.0839 -0.0710 ( 21.17%) -0.4602*Br 6 s( 22.51%)p 3.44( 77.49%) 0.4745 -0.0033 -0.4316 -0.0109 -0.7668 -0.0229 -0.0001 0.0000 123. (0.14719) BD*( 1)Al 2 -Cl 7 ( 87.80%) 0.9370*Al 2 s( 20.18%)p 3.80( 76.59%)d 0.16( 3.23%) 0.0000 -0.0009 0.4490 0.0125 0.0002 -0.5372 -0.0188 0.0000 -0.0002 0.0000 0.0002 0.6891 0.0463 0.0001 -0.1520 -0.0001 0.0803 0.0524 ( 12.20%) -0.3493*Cl 7 s( 24.20%)p 3.12( 75.63%)d 0.01( 0.17%) 0.0000 -0.0002 0.4918 0.0136 0.0000 0.6971 0.0024 0.0000 0.0002 0.0000 0.0000 -0.5198 0.0029 0.0000 -0.0348 0.0000 0.0127 0.0188 124. (0.14704) BD*( 1)Al 2 -Cl 8 ( 87.79%) 0.9370*Al 2 s( 20.20%)p 3.79( 76.57%)d 0.16( 3.23%) 0.0000 -0.0009 0.4493 0.0125 0.0002 -0.5371 -0.0189 0.0000 -0.0002 0.0000 -0.0002 -0.6890 -0.0463 0.0001 0.1520 0.0001 0.0804 0.0524 ( 12.21%) -0.3494*Cl 8 s( 24.22%)p 3.12( 75.61%)d 0.01( 0.17%) 0.0000 -0.0002 0.4919 0.0136 0.0000 0.6970 0.0024 0.0000 0.0004 0.0000 0.0000 0.5199 -0.0029 0.0000 0.0348 0.0000 0.0128 0.0188 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Al 1 -Cl 3 90.0 240.9 90.0 238.1 2.7 -- -- -- 2. BD ( 1)Al 1 -Cl 4 90.0 119.1 90.0 121.9 2.7 -- -- -- 3. BD ( 1)Al 1 -Cl 7 44.9 0.0 36.8 0.0 8.1 125.9 180.0 9.2 4. BD ( 1)Al 1 -Cl 8 135.1 0.0 143.2 0.0 8.1 54.1 180.0 9.2 5. BD ( 1)Al 2 -Br 5 90.0 299.3 90.0 301.9 2.6 -- -- -- 6. BD ( 1)Al 2 -Br 6 90.0 60.8 90.0 58.2 2.6 -- -- -- 7. BD ( 1)Al 2 -Cl 7 45.0 180.0 37.1 180.0 7.9 126.5 0.0 8.6 8. BD ( 1)Al 2 -Cl 8 135.0 180.0 142.9 180.0 7.9 53.5 0.0 8.5 39. LP ( 1)Cl 3 -- -- 90.0 242.2 -- -- -- -- 40. LP ( 2)Cl 3 -- -- 90.1 150.8 -- -- -- -- 41. LP ( 3)Cl 3 -- -- 0.1 155.7 -- -- -- -- 42. LP ( 1)Cl 4 -- -- 90.0 117.8 -- -- -- -- 43. LP ( 2)Cl 4 -- -- 90.1 209.2 -- -- -- -- 44. LP ( 3)Cl 4 -- -- 0.1 179.7 -- -- -- -- 46. LP ( 2)Br 5 -- -- 89.9 29.1 -- -- -- -- 47. LP ( 3)Br 5 -- -- 179.9 28.4 -- -- -- -- 49. LP ( 2)Br 6 -- -- 89.9 331.0 -- -- -- -- 50. LP ( 3)Br 6 -- -- 179.9 339.8 -- -- -- -- 51. LP ( 1)Cl 7 -- -- 1.5 180.2 -- -- -- -- 52. LP ( 2)Cl 7 -- -- 90.0 270.0 -- -- -- -- 53. LP ( 1)Cl 8 -- -- 178.5 180.5 -- -- -- -- 54. LP ( 2)Cl 8 -- -- 90.0 270.0 -- -- -- -- 119. BD*( 1)Al 1 -Cl 7 44.9 0.0 36.8 0.0 8.1 125.9 180.0 9.2 120. BD*( 1)Al 1 -Cl 8 135.1 0.0 143.2 0.0 8.1 54.1 180.0 9.2 123. BD*( 1)Al 2 -Cl 7 45.0 180.0 37.1 180.0 7.9 126.5 0.0 8.6 124. BD*( 1)Al 2 -Cl 8 135.0 180.0 142.9 180.0 7.9 53.5 0.0 8.5 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Al 1 -Cl 3 / 57. RY*( 3)Al 1 0.72 1.15 0.026 1. BD ( 1)Al 1 -Cl 3 /118. BD*( 1)Al 1 -Cl 4 0.78 0.83 0.023 1. BD ( 1)Al 1 -Cl 3 /119. BD*( 1)Al 1 -Cl 7 1.77 0.75 0.033 1. BD ( 1)Al 1 -Cl 3 /120. BD*( 1)Al 1 -Cl 8 1.77 0.75 0.033 2. BD ( 1)Al 1 -Cl 4 / 57. RY*( 3)Al 1 0.72 1.15 0.026 2. BD ( 1)Al 1 -Cl 4 /117. BD*( 1)Al 1 -Cl 3 0.78 0.83 0.023 2. BD ( 1)Al 1 -Cl 4 /119. BD*( 1)Al 1 -Cl 7 1.76 0.75 0.033 2. BD ( 1)Al 1 -Cl 4 /120. BD*( 1)Al 1 -Cl 8 1.77 0.75 0.033 3. BD ( 1)Al 1 -Cl 7 / 64. RY*( 1)Al 2 0.66 1.10 0.024 3. BD ( 1)Al 1 -Cl 7 / 69. RY*( 6)Al 2 0.76 0.99 0.025 3. BD ( 1)Al 1 -Cl 7 / 71. RY*( 8)Al 2 0.57 0.88 0.020 3. BD ( 1)Al 1 -Cl 7 /117. BD*( 1)Al 1 -Cl 3 1.11 0.78 0.026 3. BD ( 1)Al 1 -Cl 7 /118. BD*( 1)Al 1 -Cl 4 1.11 0.78 0.026 3. BD ( 1)Al 1 -Cl 7 /120. BD*( 1)Al 1 -Cl 8 2.71 0.70 0.040 3. BD ( 1)Al 1 -Cl 7 /121. BD*( 1)Al 2 -Br 5 0.69 0.75 0.021 3. BD ( 1)Al 1 -Cl 7 /122. BD*( 1)Al 2 -Br 6 0.69 0.75 0.021 3. BD ( 1)Al 1 -Cl 7 /123. BD*( 1)Al 2 -Cl 7 0.90 0.68 0.023 3. BD ( 1)Al 1 -Cl 7 /124. BD*( 1)Al 2 -Cl 8 2.54 0.68 0.038 4. BD ( 1)Al 1 -Cl 8 / 64. RY*( 1)Al 2 0.66 1.10 0.024 4. BD ( 1)Al 1 -Cl 8 / 69. RY*( 6)Al 2 0.76 0.99 0.025 4. BD ( 1)Al 1 -Cl 8 / 71. RY*( 8)Al 2 0.56 0.88 0.020 4. BD ( 1)Al 1 -Cl 8 /117. BD*( 1)Al 1 -Cl 3 1.11 0.78 0.026 4. BD ( 1)Al 1 -Cl 8 /118. BD*( 1)Al 1 -Cl 4 1.11 0.78 0.026 4. BD ( 1)Al 1 -Cl 8 /119. BD*( 1)Al 1 -Cl 7 2.70 0.69 0.040 4. BD ( 1)Al 1 -Cl 8 /121. BD*( 1)Al 2 -Br 5 0.69 0.75 0.021 4. BD ( 1)Al 1 -Cl 8 /122. BD*( 1)Al 2 -Br 6 0.69 0.75 0.021 4. BD ( 1)Al 1 -Cl 8 /123. BD*( 1)Al 2 -Cl 7 2.55 0.68 0.038 4. BD ( 1)Al 1 -Cl 8 /124. BD*( 1)Al 2 -Cl 8 0.90 0.68 0.023 5. BD ( 1)Al 2 -Br 5 /122. BD*( 1)Al 2 -Br 6 1.92 0.65 0.032 5. BD ( 1)Al 2 -Br 5 /123. BD*( 1)Al 2 -Cl 7 2.73 0.58 0.036 5. BD ( 1)Al 2 -Br 5 /124. BD*( 1)Al 2 -Cl 8 2.74 0.58 0.036 6. BD ( 1)Al 2 -Br 6 /121. BD*( 1)Al 2 -Br 5 1.92 0.65 0.032 6. BD ( 1)Al 2 -Br 6 /123. BD*( 1)Al 2 -Cl 7 2.73 0.58 0.036 6. BD ( 1)Al 2 -Br 6 /124. BD*( 1)Al 2 -Cl 8 2.73 0.58 0.036 7. BD ( 1)Al 2 -Cl 7 / 60. RY*( 6)Al 1 0.51 1.03 0.021 7. BD ( 1)Al 2 -Cl 7 / 61. RY*( 7)Al 1 0.56 0.88 0.020 7. BD ( 1)Al 2 -Cl 7 / 66. RY*( 3)Al 2 0.61 1.14 0.024 7. BD ( 1)Al 2 -Cl 7 /117. BD*( 1)Al 1 -Cl 3 0.61 0.80 0.020 7. BD ( 1)Al 2 -Cl 7 /118. BD*( 1)Al 1 -Cl 4 0.61 0.80 0.020 7. BD ( 1)Al 2 -Cl 7 /119. BD*( 1)Al 1 -Cl 7 0.84 0.72 0.023 7. BD ( 1)Al 2 -Cl 7 /120. BD*( 1)Al 1 -Cl 8 2.00 0.72 0.035 7. BD ( 1)Al 2 -Cl 7 /121. BD*( 1)Al 2 -Br 5 1.14 0.77 0.027 7. BD ( 1)Al 2 -Cl 7 /122. BD*( 1)Al 2 -Br 6 1.14 0.77 0.027 7. BD ( 1)Al 2 -Cl 7 /124. BD*( 1)Al 2 -Cl 8 3.09 0.70 0.043 8. BD ( 1)Al 2 -Cl 8 / 60. RY*( 6)Al 1 0.51 1.03 0.021 8. BD ( 1)Al 2 -Cl 8 / 61. RY*( 7)Al 1 0.57 0.88 0.020 8. BD ( 1)Al 2 -Cl 8 / 66. RY*( 3)Al 2 0.61 1.14 0.024 8. BD ( 1)Al 2 -Cl 8 /117. BD*( 1)Al 1 -Cl 3 0.61 0.80 0.020 8. BD ( 1)Al 2 -Cl 8 /118. BD*( 1)Al 1 -Cl 4 0.60 0.80 0.020 8. BD ( 1)Al 2 -Cl 8 /119. BD*( 1)Al 1 -Cl 7 1.99 0.72 0.035 8. BD ( 1)Al 2 -Cl 8 /120. BD*( 1)Al 1 -Cl 8 0.84 0.72 0.023 8. BD ( 1)Al 2 -Cl 8 /121. BD*( 1)Al 2 -Br 5 1.14 0.78 0.027 8. BD ( 1)Al 2 -Cl 8 /122. BD*( 1)Al 2 -Br 6 1.14 0.78 0.027 8. BD ( 1)Al 2 -Cl 8 /123. BD*( 1)Al 2 -Cl 7 3.10 0.70 0.043 10. CR ( 2)Al 1 /123. BD*( 1)Al 2 -Cl 7 1.08 4.79 0.067 10. CR ( 2)Al 1 /124. BD*( 1)Al 2 -Cl 8 1.08 4.79 0.067 15. CR ( 2)Al 2 /119. BD*( 1)Al 1 -Cl 7 0.80 4.81 0.057 15. CR ( 2)Al 2 /120. BD*( 1)Al 1 -Cl 8 0.80 4.81 0.057 20. CR ( 2)Cl 3 / 55. RY*( 1)Al 1 0.55 10.20 0.067 20. CR ( 2)Cl 3 / 57. RY*( 3)Al 1 1.44 10.20 0.108 20. CR ( 2)Cl 3 / 59. RY*( 5)Al 1 0.62 10.01 0.071 25. CR ( 2)Cl 4 / 55. RY*( 1)Al 1 0.55 10.20 0.067 25. CR ( 2)Cl 4 / 57. RY*( 3)Al 1 1.44 10.20 0.108 25. CR ( 2)Cl 4 / 59. RY*( 5)Al 1 0.62 10.01 0.071 30. CR ( 2)Cl 7 / 56. RY*( 2)Al 1 0.63 10.53 0.073 30. CR ( 2)Cl 7 / 64. RY*( 1)Al 2 0.60 10.56 0.071 30. CR ( 2)Cl 7 / 66. RY*( 3)Al 2 0.81 10.58 0.083 35. CR ( 2)Cl 8 / 56. RY*( 2)Al 1 0.64 10.53 0.073 35. CR ( 2)Cl 8 / 64. RY*( 1)Al 2 0.60 10.56 0.072 35. CR ( 2)Cl 8 / 66. RY*( 3)Al 2 0.81 10.58 0.083 39. LP ( 1)Cl 3 / 55. RY*( 1)Al 1 0.63 1.32 0.026 39. LP ( 1)Cl 3 / 57. RY*( 3)Al 1 1.47 1.33 0.039 39. LP ( 1)Cl 3 / 59. RY*( 5)Al 1 0.95 1.13 0.029 39. LP ( 1)Cl 3 /118. BD*( 1)Al 1 -Cl 4 1.07 1.01 0.030 40. LP ( 2)Cl 3 / 55. RY*( 1)Al 1 2.22 0.77 0.037 40. LP ( 2)Cl 3 / 57. RY*( 3)Al 1 0.61 0.77 0.020 40. LP ( 2)Cl 3 /118. BD*( 1)Al 1 -Cl 4 6.24 0.46 0.048 40. LP ( 2)Cl 3 /119. BD*( 1)Al 1 -Cl 7 2.89 0.38 0.030 40. LP ( 2)Cl 3 /120. BD*( 1)Al 1 -Cl 8 2.85 0.38 0.030 41. LP ( 3)Cl 3 / 56. RY*( 2)Al 1 1.28 0.75 0.028 41. LP ( 3)Cl 3 / 58. RY*( 4)Al 1 1.81 0.76 0.034 41. LP ( 3)Cl 3 /119. BD*( 1)Al 1 -Cl 7 6.16 0.38 0.044 41. LP ( 3)Cl 3 /120. BD*( 1)Al 1 -Cl 8 6.20 0.38 0.044 42. LP ( 1)Cl 4 / 55. RY*( 1)Al 1 0.64 1.32 0.026 42. LP ( 1)Cl 4 / 57. RY*( 3)Al 1 1.47 1.33 0.039 42. LP ( 1)Cl 4 / 59. RY*( 5)Al 1 0.96 1.13 0.029 42. LP ( 1)Cl 4 /117. BD*( 1)Al 1 -Cl 3 1.07 1.01 0.030 43. LP ( 2)Cl 4 / 55. RY*( 1)Al 1 2.21 0.77 0.037 43. LP ( 2)Cl 4 / 57. RY*( 3)Al 1 0.61 0.77 0.020 43. LP ( 2)Cl 4 /117. BD*( 1)Al 1 -Cl 3 6.24 0.46 0.048 43. LP ( 2)Cl 4 /119. BD*( 1)Al 1 -Cl 7 2.88 0.38 0.030 43. LP ( 2)Cl 4 /120. BD*( 1)Al 1 -Cl 8 2.86 0.38 0.030 44. LP ( 3)Cl 4 / 56. RY*( 2)Al 1 1.28 0.75 0.028 44. LP ( 3)Cl 4 / 58. RY*( 4)Al 1 1.81 0.76 0.034 44. LP ( 3)Cl 4 /119. BD*( 1)Al 1 -Cl 7 6.17 0.38 0.044 44. LP ( 3)Cl 4 /120. BD*( 1)Al 1 -Cl 8 6.19 0.38 0.044 45. LP ( 1)Br 5 / 64. RY*( 1)Al 2 0.67 1.06 0.024 45. LP ( 1)Br 5 / 65. RY*( 2)Al 2 3.08 1.09 0.052 45. LP ( 1)Br 5 / 68. RY*( 5)Al 2 0.78 0.93 0.024 45. LP ( 1)Br 5 / 91. RY*( 1)Br 5 1.29 10.96 0.107 45. LP ( 1)Br 5 / 94. RY*( 4)Br 5 1.29 9.88 0.101 45. LP ( 1)Br 5 /122. BD*( 1)Al 2 -Br 6 1.12 0.71 0.026 46. LP ( 2)Br 5 / 64. RY*( 1)Al 2 2.06 0.75 0.035 46. LP ( 2)Br 5 / 65. RY*( 2)Al 2 0.96 0.78 0.025 46. LP ( 2)Br 5 / 95. RY*( 1)Br 6 0.89 10.65 0.089 46. LP ( 2)Br 5 / 98. RY*( 4)Br 6 0.82 9.57 0.081 46. LP ( 2)Br 5 /122. BD*( 1)Al 2 -Br 6 7.18 0.40 0.048 46. LP ( 2)Br 5 /123. BD*( 1)Al 2 -Cl 7 2.97 0.33 0.028 46. LP ( 2)Br 5 /124. BD*( 1)Al 2 -Cl 8 3.01 0.33 0.029 47. LP ( 3)Br 5 / 66. RY*( 3)Al 2 0.95 0.77 0.025 47. LP ( 3)Br 5 / 67. RY*( 4)Al 2 1.47 0.73 0.030 47. LP ( 3)Br 5 /123. BD*( 1)Al 2 -Cl 7 5.99 0.33 0.040 47. LP ( 3)Br 5 /124. BD*( 1)Al 2 -Cl 8 5.95 0.33 0.040 48. LP ( 1)Br 6 / 64. RY*( 1)Al 2 0.67 1.06 0.024 48. LP ( 1)Br 6 / 65. RY*( 2)Al 2 3.07 1.09 0.052 48. LP ( 1)Br 6 / 68. RY*( 5)Al 2 0.78 0.93 0.024 48. LP ( 1)Br 6 / 95. RY*( 1)Br 6 1.29 10.96 0.107 48. LP ( 1)Br 6 / 98. RY*( 4)Br 6 1.29 9.88 0.101 48. LP ( 1)Br 6 /121. BD*( 1)Al 2 -Br 5 1.12 0.71 0.026 49. LP ( 2)Br 6 / 64. RY*( 1)Al 2 2.05 0.75 0.035 49. LP ( 2)Br 6 / 65. RY*( 2)Al 2 0.96 0.78 0.025 49. LP ( 2)Br 6 / 91. RY*( 1)Br 5 0.89 10.65 0.089 49. LP ( 2)Br 6 / 94. RY*( 4)Br 5 0.82 9.57 0.081 49. LP ( 2)Br 6 /121. BD*( 1)Al 2 -Br 5 7.18 0.40 0.048 49. LP ( 2)Br 6 /123. BD*( 1)Al 2 -Cl 7 2.98 0.33 0.028 49. LP ( 2)Br 6 /124. BD*( 1)Al 2 -Cl 8 3.00 0.33 0.029 50. LP ( 3)Br 6 / 66. RY*( 3)Al 2 0.95 0.77 0.025 50. LP ( 3)Br 6 / 67. RY*( 4)Al 2 1.47 0.73 0.030 50. LP ( 3)Br 6 /123. BD*( 1)Al 2 -Cl 7 5.98 0.33 0.040 50. LP ( 3)Br 6 /124. BD*( 1)Al 2 -Cl 8 5.96 0.33 0.040 51. LP ( 1)Cl 7 / 56. RY*( 2)Al 1 0.86 1.21 0.029 51. LP ( 1)Cl 7 / 64. RY*( 1)Al 2 0.63 1.25 0.025 51. LP ( 1)Cl 7 / 66. RY*( 3)Al 2 1.15 1.27 0.034 52. LP ( 2)Cl 7 / 65. RY*( 2)Al 2 1.27 0.87 0.030 52. LP ( 2)Cl 7 / 91. RY*( 1)Br 5 0.53 10.74 0.068 52. LP ( 2)Cl 7 / 94. RY*( 4)Br 5 0.51 9.66 0.063 52. LP ( 2)Cl 7 / 95. RY*( 1)Br 6 0.54 10.74 0.068 52. LP ( 2)Cl 7 / 98. RY*( 4)Br 6 0.51 9.66 0.063 52. LP ( 2)Cl 7 /117. BD*( 1)Al 1 -Cl 3 2.65 0.51 0.033 52. LP ( 2)Cl 7 /118. BD*( 1)Al 1 -Cl 4 2.66 0.51 0.033 52. LP ( 2)Cl 7 /121. BD*( 1)Al 2 -Br 5 3.38 0.49 0.036 52. LP ( 2)Cl 7 /122. BD*( 1)Al 2 -Br 6 3.38 0.49 0.036 53. LP ( 1)Cl 8 / 56. RY*( 2)Al 1 0.86 1.21 0.029 53. LP ( 1)Cl 8 / 64. RY*( 1)Al 2 0.64 1.25 0.025 53. LP ( 1)Cl 8 / 66. RY*( 3)Al 2 1.14 1.27 0.034 54. LP ( 2)Cl 8 / 65. RY*( 2)Al 2 1.28 0.87 0.030 54. LP ( 2)Cl 8 / 91. RY*( 1)Br 5 0.54 10.74 0.069 54. LP ( 2)Cl 8 / 94. RY*( 4)Br 5 0.51 9.66 0.064 54. LP ( 2)Cl 8 / 95. RY*( 1)Br 6 0.54 10.74 0.069 54. LP ( 2)Cl 8 / 98. RY*( 4)Br 6 0.51 9.66 0.064 54. LP ( 2)Cl 8 /117. BD*( 1)Al 1 -Cl 3 2.64 0.51 0.033 54. LP ( 2)Cl 8 /118. BD*( 1)Al 1 -Cl 4 2.65 0.51 0.033 54. LP ( 2)Cl 8 /121. BD*( 1)Al 2 -Br 5 3.38 0.49 0.036 54. LP ( 2)Cl 8 /122. BD*( 1)Al 2 -Br 6 3.39 0.49 0.037 119. BD*( 1)Al 1 -Cl 7 / 55. RY*( 1)Al 1 1.13 0.39 0.069 119. BD*( 1)Al 1 -Cl 7 / 56. RY*( 2)Al 1 2.87 0.37 0.108 119. BD*( 1)Al 1 -Cl 7 /104. RY*( 6)Cl 7 1.26 0.55 0.094 119. BD*( 1)Al 1 -Cl 7 /117. BD*( 1)Al 1 -Cl 3 2.08 0.08 0.037 119. BD*( 1)Al 1 -Cl 7 /118. BD*( 1)Al 1 -Cl 4 2.08 0.08 0.037 120. BD*( 1)Al 1 -Cl 8 / 55. RY*( 1)Al 1 1.11 0.39 0.068 120. BD*( 1)Al 1 -Cl 8 / 56. RY*( 2)Al 1 2.88 0.37 0.108 120. BD*( 1)Al 1 -Cl 8 /113. RY*( 6)Cl 8 1.26 0.55 0.094 120. BD*( 1)Al 1 -Cl 8 /117. BD*( 1)Al 1 -Cl 3 2.07 0.08 0.037 120. BD*( 1)Al 1 -Cl 8 /118. BD*( 1)Al 1 -Cl 4 2.07 0.08 0.037 123. BD*( 1)Al 2 -Cl 7 / 64. RY*( 1)Al 2 1.23 0.42 0.069 123. BD*( 1)Al 2 -Cl 7 / 66. RY*( 3)Al 2 3.54 0.44 0.120 123. BD*( 1)Al 2 -Cl 7 /104. RY*( 6)Cl 7 0.87 0.57 0.073 123. BD*( 1)Al 2 -Cl 7 /106. RY*( 8)Cl 7 0.87 0.69 0.080 123. BD*( 1)Al 2 -Cl 7 /119. BD*( 1)Al 1 -Cl 7 6.49 0.02 0.026 123. BD*( 1)Al 2 -Cl 7 /120. BD*( 1)Al 1 -Cl 8 0.92 0.02 0.010 123. BD*( 1)Al 2 -Cl 7 /121. BD*( 1)Al 2 -Br 5 2.74 0.07 0.037 123. BD*( 1)Al 2 -Cl 7 /122. BD*( 1)Al 2 -Br 6 2.74 0.07 0.037 124. BD*( 1)Al 2 -Cl 8 / 64. RY*( 1)Al 2 1.25 0.42 0.069 124. BD*( 1)Al 2 -Cl 8 / 66. RY*( 3)Al 2 3.53 0.44 0.120 124. BD*( 1)Al 2 -Cl 8 / 71. RY*( 8)Al 2 0.50 0.20 0.033 124. BD*( 1)Al 2 -Cl 8 /113. RY*( 6)Cl 8 0.87 0.57 0.073 124. BD*( 1)Al 2 -Cl 8 /115. RY*( 8)Cl 8 0.87 0.68 0.081 124. BD*( 1)Al 2 -Cl 8 /119. BD*( 1)Al 1 -Cl 7 0.91 0.02 0.010 124. BD*( 1)Al 2 -Cl 8 /120. BD*( 1)Al 1 -Cl 8 6.68 0.02 0.026 124. BD*( 1)Al 2 -Cl 8 /121. BD*( 1)Al 2 -Br 5 2.74 0.07 0.037 124. BD*( 1)Al 2 -Cl 8 /122. BD*( 1)Al 2 -Br 6 2.75 0.07 0.037 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Al2Cl4Br2) 1. BD ( 1)Al 1 -Cl 3 1.97727 -0.71428 120(g),119(g),118(g),57(g) 2. BD ( 1)Al 1 -Cl 4 1.97727 -0.71429 120(g),119(g),117(g),57(g) 3. BD ( 1)Al 1 -Cl 7 1.96762 -0.66016 120(g),124(v),117(g),118(g) 123(g),69(v),121(v),122(v) 64(v),71(v) 4. BD ( 1)Al 1 -Cl 8 1.96759 -0.65971 119(g),123(v),118(g),117(g) 124(g),69(v),121(v),122(v) 64(v),71(v) 5. BD ( 1)Al 2 -Br 5 1.96864 -0.55723 124(g),123(g),122(g) 6. BD ( 1)Al 2 -Br 6 1.96863 -0.55721 123(g),124(g),121(g) 7. BD ( 1)Al 2 -Cl 7 1.96846 -0.68627 124(g),120(v),122(g),121(g) 119(g),117(v),118(v),66(g) 61(v),60(v) 8. BD ( 1)Al 2 -Cl 8 1.96849 -0.68650 123(g),119(v),121(g),122(g) 120(g),117(v),118(v),66(g) 61(v),60(v) 9. CR ( 1)Al 1 2.00000 -55.60357 10. CR ( 2)Al 1 1.99933 -4.77332 123(v),124(v) 11. CR ( 3)Al 1 1.99991 -2.80007 12. CR ( 4)Al 1 1.99996 -2.79700 13. CR ( 5)Al 1 1.99991 -2.80198 14. CR ( 1)Al 2 2.00000 -55.61123 15. CR ( 2)Al 2 1.99953 -4.77138 120(v),119(v) 16. CR ( 3)Al 2 1.99994 -2.80298 17. CR ( 4)Al 2 1.99996 -2.80096 18. CR ( 5)Al 2 1.99992 -2.80445 19. CR ( 1)Cl 3 2.00000 -100.89673 20. CR ( 2)Cl 3 1.99977 -9.76936 57(v),59(v),55(v) 21. CR ( 3)Cl 3 1.99997 -7.22238 22. CR ( 4)Cl 3 1.99995 -7.22459 23. CR ( 5)Cl 3 1.99999 -7.22152 24. CR ( 1)Cl 4 2.00000 -100.89674 25. CR ( 2)Cl 4 1.99977 -9.76936 57(v),59(v),55(v) 26. CR ( 3)Cl 4 1.99997 -7.22238 27. CR ( 4)Cl 4 1.99995 -7.22459 28. CR ( 5)Cl 4 1.99999 -7.22152 29. CR ( 1)Cl 7 2.00000 -100.65226 30. CR ( 2)Cl 7 1.99979 -10.12794 66(v),56(v),64(v) 31. CR ( 3)Cl 7 1.99994 -7.28048 32. CR ( 4)Cl 7 1.99999 -7.27661 33. CR ( 5)Cl 7 1.99997 -7.27983 34. CR ( 1)Cl 8 2.00000 -100.65183 35. CR ( 2)Cl 8 1.99979 -10.12827 66(v),56(v),64(v) 36. CR ( 3)Cl 8 1.99994 -7.28043 37. CR ( 4)Cl 8 1.99999 -7.27657 38. CR ( 5)Cl 8 1.99997 -7.27978 39. LP ( 1)Cl 3 1.98545 -0.89268 57(v),118(v),59(v),55(v) 40. LP ( 2)Cl 3 1.93367 -0.34223 118(v),119(v),120(v),55(v) 57(v) 41. LP ( 3)Cl 3 1.92656 -0.34345 120(v),119(v),58(v),56(v) 42. LP ( 1)Cl 4 1.98545 -0.89268 57(v),117(v),59(v),55(v) 43. LP ( 2)Cl 4 1.93367 -0.34223 117(v),119(v),120(v),55(v) 57(v) 44. LP ( 3)Cl 4 1.92656 -0.34345 120(v),119(v),58(v),56(v) 45. LP ( 1)Br 5 1.97732 -0.62099 65(v),94(g),91(g),122(v) 68(v),64(v),121(g) 46. LP ( 2)Br 5 1.92510 -0.30981 122(v),124(v),123(v),64(v) 65(v),95(r),98(r) 47. LP ( 3)Br 5 1.91631 -0.31195 123(v),124(v),67(v),66(v) 48. LP ( 1)Br 6 1.97732 -0.62100 65(v),98(g),95(g),121(v) 68(v),64(v),122(g) 49. LP ( 2)Br 6 1.92510 -0.30981 121(v),124(v),123(v),64(v) 65(v),91(r),94(r) 50. LP ( 3)Br 6 1.91632 -0.31195 123(v),124(v),67(v),66(v) 51. LP ( 1)Cl 7 1.98228 -0.80915 66(v),56(v),64(v) 52. LP ( 2)Cl 7 1.95254 -0.39678 122(v),121(v),118(v),117(v) 65(v),95(r),91(r),98(r) 94(r) 53. LP ( 1)Cl 8 1.98228 -0.80917 66(v),56(v),64(v) 54. LP ( 2)Cl 8 1.95254 -0.39673 122(v),121(v),118(v),117(v) 65(v),95(r),91(r),98(r) 94(r) 55. RY*( 1)Al 1 0.02487 0.42643 56. RY*( 2)Al 1 0.02181 0.40392 57. RY*( 3)Al 1 0.01787 0.43251 58. RY*( 4)Al 1 0.00893 0.41550 59. RY*( 5)Al 1 0.00356 0.23758 60. RY*( 6)Al 1 0.00320 0.34407 61. RY*( 7)Al 1 0.00208 0.19516 62. RY*( 8)Al 1 0.00161 0.27747 63. RY*( 9)Al 1 0.00047 0.17769 64. RY*( 1)Al 2 0.02703 0.43636 65. RY*( 2)Al 2 0.02408 0.46830 66. RY*( 3)Al 2 0.02378 0.45659 67. RY*( 4)Al 2 0.00860 0.41637 68. RY*( 5)Al 2 0.00597 0.31163 69. RY*( 6)Al 2 0.00465 0.32961 70. RY*( 7)Al 2 0.00267 0.37601 71. RY*( 8)Al 2 0.00229 0.21899 72. RY*( 9)Al 2 0.00086 0.21858 73. RY*( 1)Cl 3 0.00022 0.81343 74. RY*( 2)Cl 3 0.00015 0.82236 75. RY*( 3)Cl 3 0.00013 0.58148 76. RY*( 4)Cl 3 0.00009 0.88627 77. RY*( 5)Cl 3 0.00008 0.51097 78. RY*( 6)Cl 3 0.00004 0.78407 79. RY*( 7)Cl 3 0.00001 0.72102 80. RY*( 8)Cl 3 0.00001 0.85122 81. RY*( 9)Cl 3 0.00000 0.82191 82. RY*( 1)Cl 4 0.00022 0.81340 83. RY*( 2)Cl 4 0.00015 0.82231 84. RY*( 3)Cl 4 0.00013 0.58173 85. RY*( 4)Cl 4 0.00009 0.88627 86. RY*( 5)Cl 4 0.00008 0.51096 87. RY*( 6)Cl 4 0.00004 0.78368 88. RY*( 7)Cl 4 0.00001 0.72115 89. RY*( 8)Cl 4 0.00001 0.85123 90. RY*( 9)Cl 4 0.00000 0.82199 91. RY*( 1)Br 5 0.00009 10.34334 92. RY*( 2)Br 5 0.00009 0.55144 93. RY*( 3)Br 5 0.00006 0.59417 94. RY*( 4)Br 5 0.00002 9.25987 95. RY*( 1)Br 6 0.00009 10.34396 96. RY*( 2)Br 6 0.00009 0.55145 97. RY*( 3)Br 6 0.00006 0.59397 98. RY*( 4)Br 6 0.00002 9.25946 99. RY*( 1)Cl 7 0.00069 0.75698 100. RY*( 2)Cl 7 0.00042 0.75464 101. RY*( 3)Cl 7 0.00031 0.78028 102. RY*( 4)Cl 7 0.00021 0.94727 103. RY*( 5)Cl 7 0.00017 0.81853 104. RY*( 6)Cl 7 0.00015 0.58449 105. RY*( 7)Cl 7 0.00011 0.51934 106. RY*( 8)Cl 7 0.00007 0.70311 107. RY*( 9)Cl 7 0.00003 0.70924 108. RY*( 1)Cl 8 0.00069 0.75726 109. RY*( 2)Cl 8 0.00042 0.75454 110. RY*( 3)Cl 8 0.00031 0.78056 111. RY*( 4)Cl 8 0.00021 0.94662 112. RY*( 5)Cl 8 0.00017 0.81851 113. RY*( 6)Cl 8 0.00015 0.58463 114. RY*( 7)Cl 8 0.00011 0.51913 115. RY*( 8)Cl 8 0.00007 0.70303 116. RY*( 9)Cl 8 0.00003 0.70964 117. BD*( 1)Al 1 -Cl 3 0.07090 0.11588 118. BD*( 1)Al 1 -Cl 4 0.07091 0.11588 119. BD*( 1)Al 1 -Cl 7 0.12365 0.03512 120(g),123(g),56(g),118(g) 117(g),104(g),55(g) 120. BD*( 1)Al 1 -Cl 8 0.12381 0.03485 119(g),124(g),56(g),117(g) 118(g),113(g),55(g) 121. BD*( 1)Al 2 -Br 5 0.08310 0.08855 122. BD*( 1)Al 2 -Br 6 0.08312 0.08853 123. BD*( 1)Al 2 -Cl 7 0.14719 0.01806 124(g),119(g),66(g),121(g) 122(g),64(g),104(g),106(g) 124. BD*( 1)Al 2 -Cl 8 0.14704 0.01829 123(g),120(g),66(g),122(g) 121(g),64(g),115(g),113(g) ------------------------------- Total Lewis 162.95962 ( 99.3656%) Valence non-Lewis 0.84971 ( 0.5181%) Rydberg non-Lewis 0.19067 ( 0.1163%) ------------------------------- Total unit 1 164.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-CX1-14-33-2\SP\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\23-Nov-2012\0 \\# rb3lyp/gen pop=(nbo,full) geom=connectivity pseudo=read gfinput\\l m2510_dimer2_Brsameside\\0,1\Al,0,-2.24189052,-0.00024651,0.00053226\A l,0,1.00391145,-0.00006714,-0.0002019\Cl,0,-3.26073563,-1.82789372,0.0 0015158\Cl,0,-3.25962935,1.82800568,-0.0006837\Br,0,2.11671096,-1.9860 1228,-0.00009262\Br,0,2.11506302,1.98686202,0.00016151\Cl,0,-0.6229811 3,-0.00066094,1.62733718\Cl,0,-0.62243984,-0.00096065,-1.62719952\\Ver sion=EM64L-G09RevC.01\State=1-A\HF=-2352.4163288\RMSD=3.976e-09\Dipole =-0.0738281,-0.0004226,0.0009281\Quadrupole=-3.8754454,-2.4329759,6.30 84213,-0.0001806,-0.0045806,0.0007168\PG=C01 [X(Al2Br2Cl4)]\\@ NOBODY LOSES ALL THE TIME I HAD AN UNCLE NAMED SOL WHO WAS A BORN FAILURE AND NEARLY EVERYBODY SAID HE SHOULD HAVE GONE INTO VAUDEVILLE PERHAPS BECAUSE MY UNCLE SOL COULD SING MCCANN HE WAS A DIVER ON XMAS EVE LIKE HELL ITSELF WHICH MAY OR MAY NOT ACCOUNT FOR THE FACT THAT MY UNCLE SOL INDULGED IN THAT POSSIBLY MOST INEXCUSABLE OF ALL TO USE A HIGHFALOOTIN PHRASE LUXURIES THAT IS OR TO WIT FARMING AND BE IT NEEDLESSLY ADDED MY UNCLE SOL'S FARM FAILED BECAUSE THE CHICKENS ATE THE VEGETABLES SO MY UNCLE SOL HAD A CHICKEN FARM TILL THE SKUNKS ATE THE CHICKENS WHEN MY UNCLE SOL HAD A SKUNK FARM BUT THE SKUNKS CAUGHT COLD AND DIED AND SO MY UNCLE SOL IMITATED THE SKUNKS IN A SUBTLE MANNER OR BY DROWNING HIMSELF IN THE WATERTANK BUT SOMEBODY WHO'D GIVEN MY UNCLE SOL A VICTOR VICTROLA AND RECORDS WHILE HE LIVED PRESENTED TO HIM UPON THE AUSPICIOUS OCCASION OF HIS DECEASE A SCRUMPTIOUS NOT TO MENTION SPLENDIFEROUS FUNERAL WITH TALL BOYS IN BLACK GLOVES AND FLOWERS AND EVERYTHING AND I REMEMBER WE ALL CRIED LIKE THE MISSOURI WHEN MY UNCLE SOL'S COFFIN LURCHED BECAUSE SOMEBODY PRESSED A BUTTON (AND DOWN WENT MY UNCLE SOL AND STARTED A WORM FARM) E. E. CUMMINGS Job cpu time: 0 days 0 hours 0 minutes 53.6 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 23 11:57:17 2012.