Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2988. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 06-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\elm111\3rdyearinorganiccomp\Part 2\Isomer 1\elm_isomer_1_p op.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # b3lyp/gen pop=(nbo,full) geom=connectivity gfinput opt=maxcycle=50 p seudo=read ---------------------------------------------------------------------- 1/6=50,14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/6=50,14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/6=50,14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ----------- Isomer 1pop ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 1.62293 0.46258 -0.00004 Al -1.62294 0.46258 0.00004 Cl 0.00003 0.46314 -1.62708 Cl -0.00002 0.46314 1.62706 Cl 2.63109 2.29773 0.00002 Cl -2.63108 2.29774 -0.00001 Br 2.75066 -1.51282 0.00001 Br -2.75067 -1.51281 -0.00001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.2981 estimate D2E/DX2 ! ! R2 R(1,4) 2.2981 estimate D2E/DX2 ! ! R3 R(1,5) 2.0938 estimate D2E/DX2 ! ! R4 R(1,7) 2.2746 estimate D2E/DX2 ! ! R5 R(2,3) 2.2982 estimate D2E/DX2 ! ! R6 R(2,4) 2.2981 estimate D2E/DX2 ! ! R7 R(2,6) 2.0938 estimate D2E/DX2 ! ! R8 R(2,8) 2.2746 estimate D2E/DX2 ! ! A1 A(3,1,4) 90.1461 estimate D2E/DX2 ! ! A2 A(3,1,5) 109.8668 estimate D2E/DX2 ! ! A3 A(3,1,7) 110.5089 estimate D2E/DX2 ! ! A4 A(4,1,5) 109.8646 estimate D2E/DX2 ! ! A5 A(4,1,7) 110.5069 estimate D2E/DX2 ! ! A6 A(5,1,7) 121.4958 estimate D2E/DX2 ! ! A7 A(3,2,4) 90.1454 estimate D2E/DX2 ! ! A8 A(3,2,6) 109.8643 estimate D2E/DX2 ! ! A9 A(3,2,8) 110.507 estimate D2E/DX2 ! ! A10 A(4,2,6) 109.8668 estimate D2E/DX2 ! ! A11 A(4,2,8) 110.5091 estimate D2E/DX2 ! ! A12 A(6,2,8) 121.4962 estimate D2E/DX2 ! ! A13 A(1,3,2) 89.8539 estimate D2E/DX2 ! ! A14 A(1,4,2) 89.8546 estimate D2E/DX2 ! ! D1 D(4,1,3,2) -0.0278 estimate D2E/DX2 ! ! D2 D(5,1,3,2) -111.2646 estimate D2E/DX2 ! ! D3 D(7,1,3,2) 111.9954 estimate D2E/DX2 ! ! D4 D(3,1,4,2) 0.0278 estimate D2E/DX2 ! ! D5 D(5,1,4,2) 111.2667 estimate D2E/DX2 ! ! D6 D(7,1,4,2) -111.9972 estimate D2E/DX2 ! ! D7 D(4,2,3,1) 0.0278 estimate D2E/DX2 ! ! D8 D(6,2,3,1) 111.2663 estimate D2E/DX2 ! ! D9 D(8,2,3,1) -111.9972 estimate D2E/DX2 ! ! D10 D(3,2,4,1) -0.0278 estimate D2E/DX2 ! ! D11 D(6,2,4,1) -111.2641 estimate D2E/DX2 ! ! D12 D(8,2,4,1) 111.9953 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 50 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.622933 0.462583 -0.000037 2 13 0 -1.622939 0.462584 0.000040 3 17 0 0.000031 0.463143 -1.627077 4 17 0 -0.000017 0.463139 1.627062 5 17 0 2.631093 2.297733 0.000018 6 17 0 -2.631083 2.297742 -0.000009 7 35 0 2.750663 -1.512817 0.000010 8 35 0 -2.750673 -1.512812 -0.000008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245872 0.000000 3 Cl 2.298058 2.298161 0.000000 4 Cl 2.298134 2.298060 3.254139 0.000000 5 Cl 2.093839 4.632986 3.596616 3.596630 0.000000 6 Cl 4.632975 2.093838 3.596646 3.596615 5.262176 7 Br 2.274638 4.799022 3.757367 3.757385 3.812426 8 Br 4.799022 2.274636 3.757409 3.757372 6.594213 6 7 8 6 Cl 0.000000 7 Br 6.594206 0.000000 8 Br 3.812429 5.501336 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.622933 0.462583 0.000037 2 13 0 1.622939 0.462584 -0.000040 3 17 0 -0.000031 0.463143 1.627077 4 17 0 0.000017 0.463139 -1.627062 5 17 0 -2.631093 2.297733 -0.000018 6 17 0 2.631083 2.297742 0.000009 7 35 0 -2.750663 -1.512817 -0.000010 8 35 0 2.750673 -1.512812 0.000008 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5370965 0.2519768 0.1961644 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 8 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 8 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 825.7386131798 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.50D-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=31230093. 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) = -2352.41626573 A.U. after 12 cycles NFock= 12 Conv=0.49D-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. 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0.00009 123 4PY -0.00028 -0.00002 -0.00250 0.00000 -0.00144 124 4PZ 0.00000 0.00000 0.00000 -0.00013 0.00000 101 102 103 104 105 101 4PX 0.23130 102 4PY 0.00000 0.15132 103 4PZ 0.00000 0.00000 0.28449 104 5D 0 0.00000 0.00000 0.00000 0.00062 105 5D+1 0.00000 0.00000 0.00000 0.00000 0.00030 106 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 107 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 108 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 109 7 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 0.00000 0.00000 0.00000 0.00000 111 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 112 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 115 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 8 Br 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 118 2S -0.00003 -0.00063 0.00000 0.00000 0.00000 119 3PX -0.00003 0.00002 0.00000 0.00000 0.00000 120 3PY -0.00002 -0.00148 0.00000 0.00000 0.00000 121 3PZ 0.00000 0.00000 -0.00010 0.00000 0.00000 122 4PX -0.00053 0.00015 0.00000 0.00000 0.00000 123 4PY -0.00014 -0.00880 0.00000 0.00001 0.00000 124 4PZ 0.00000 0.00000 -0.00132 0.00000 0.00000 106 107 108 109 110 106 5D-1 0.00089 107 5D+2 0.00000 0.00137 108 5D-2 0.00000 0.00000 0.00167 109 7 Br 1S 0.00000 0.00000 0.00000 0.16371 110 2S 0.00000 0.00000 0.00000 0.31590 1.17554 111 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 112 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 115 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2S 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 121 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 123 4PY 0.00000 0.00002 0.00000 0.00000 0.00000 124 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 3PX 0.55860 112 3PY 0.00000 0.49929 113 3PZ 0.00000 0.00000 0.57949 114 4PX 0.32874 0.00000 0.00000 0.42290 115 4PY 0.00000 0.26213 0.00000 0.00000 0.30424 116 4PZ 0.00000 0.00000 0.36698 0.00000 0.00000 117 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2S 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 121 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4PX 0.00000 0.00000 0.00000 0.00002 0.00000 123 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 124 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 4PZ 0.50412 117 8 Br 1S 0.00000 0.16371 118 2S 0.00000 0.31590 1.17554 119 3PX 0.00000 0.00000 0.00000 0.55860 120 3PY 0.00000 0.00000 0.00000 0.00000 0.49929 121 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4PX 0.00000 0.00000 0.00000 0.32874 0.00000 123 4PY 0.00000 0.00000 0.00000 0.00000 0.26213 124 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 121 3PZ 0.57949 122 4PX 0.00000 0.42289 123 4PY 0.00000 0.00000 0.30424 124 4PZ 0.36698 0.00000 0.00000 0.50412 Gross orbital populations: 1 1 1 Al 1S 1.99969 2 2S 1.99530 3 2PX 1.98722 4 2PY 1.98840 5 2PZ 1.98715 6 3S 0.83701 7 3PX 0.42330 8 3PY 0.52293 9 3PZ 0.33154 10 4S -0.06771 11 4PX 0.08705 12 4PY 0.01135 13 4PZ 0.06871 14 5D 0 0.04076 15 5D+1 0.07783 16 5D-1 0.04665 17 5D+2 0.08286 18 5D-2 0.08688 19 2 Al 1S 1.99969 20 2S 1.99530 21 2PX 1.98722 22 2PY 1.98840 23 2PZ 1.98715 24 3S 0.83701 25 3PX 0.42329 26 3PY 0.52294 27 3PZ 0.33153 28 4S -0.06771 29 4PX 0.08705 30 4PY 0.01135 31 4PZ 0.06870 32 5D 0 0.04076 33 5D+1 0.07783 34 5D-1 0.04665 35 5D+2 0.08286 36 5D-2 0.08688 37 3 Cl 1S 1.99964 38 2S 1.99720 39 2PX 1.99001 40 2PY 1.99194 41 2PZ 1.99077 42 3S 1.41455 43 3PX 1.16859 44 3PY 1.30679 45 3PZ 1.20451 46 4S 0.52854 47 4PX 0.44899 48 4PY 0.62394 49 4PZ 0.47998 50 5D 0 0.00321 51 5D+1 0.00714 52 5D-1 0.00168 53 5D+2 0.00099 54 5D-2 0.00073 55 4 Cl 1S 1.99964 56 2S 1.99720 57 2PX 1.99001 58 2PY 1.99194 59 2PZ 1.99077 60 3S 1.41456 61 3PX 1.16859 62 3PY 1.30680 63 3PZ 1.20451 64 4S 0.52854 65 4PX 0.44898 66 4PY 0.62393 67 4PZ 0.47998 68 5D 0 0.00321 69 5D+1 0.00714 70 5D-1 0.00168 71 5D+2 0.00099 72 5D-2 0.00073 73 5 Cl 1S 1.99965 74 2S 1.99705 75 2PX 1.99117 76 2PY 1.99034 77 2PZ 1.99163 78 3S 1.40944 79 3PX 1.23353 80 3PY 1.15081 81 3PZ 1.25874 82 4S 0.52519 83 4PX 0.55722 84 4PY 0.43362 85 4PZ 0.63519 86 5D 0 0.00176 87 5D+1 0.00057 88 5D-1 0.00158 89 5D+2 0.00305 90 5D-2 0.00444 91 6 Cl 1S 1.99965 92 2S 1.99705 93 2PX 1.99117 94 2PY 1.99034 95 2PZ 1.99163 96 3S 1.40944 97 3PX 1.23354 98 3PY 1.15081 99 3PZ 1.25874 100 4S 0.52519 101 4PX 0.55722 102 4PY 0.43361 103 4PZ 0.63519 104 5D 0 0.00176 105 5D+1 0.00057 106 5D-1 0.00158 107 5D+2 0.00305 108 5D-2 0.00444 109 7 Br 1S 0.48105 110 2S 1.47892 111 3PX 0.93857 112 3PY 0.86263 113 3PZ 0.96793 114 4PX 0.82321 115 4PY 0.67906 116 4PZ 0.91753 117 8 Br 1S 0.48105 118 2S 1.47892 119 3PX 0.93857 120 3PY 0.86263 121 3PZ 0.96793 122 4PX 0.82321 123 4PY 0.67906 124 4PZ 0.91753 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.289963 -0.043783 0.199088 0.199055 0.420138 -0.004531 2 Al -0.043783 11.289961 0.199049 0.199087 -0.004531 0.420138 3 Cl 0.199088 0.199049 16.884122 -0.050100 -0.018398 -0.018397 4 Cl 0.199055 0.199087 -0.050100 16.884107 -0.018397 -0.018398 5 Cl 0.420138 -0.004531 -0.018398 -0.018397 16.823442 0.000022 6 Cl -0.004531 0.420138 -0.018397 -0.018398 0.000022 16.823439 7 Br 0.449263 -0.002273 -0.018079 -0.018078 -0.017297 -0.000003 8 Br -0.002273 0.449263 -0.018078 -0.018079 -0.000003 -0.017297 7 8 1 Al 0.449263 -0.002273 2 Al -0.002273 0.449263 3 Cl -0.018079 -0.018078 4 Cl -0.018078 -0.018079 5 Cl -0.017297 -0.000003 6 Cl -0.000003 -0.017297 7 Br 6.755374 0.000004 8 Br 0.000004 6.755368 Mulliken charges: 1 1 Al 0.493080 2 Al 0.493089 3 Cl -0.159207 4 Cl -0.159196 5 Cl -0.184976 6 Cl -0.184974 7 Br -0.148910 8 Br -0.148905 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.493080 2 Al 0.493089 3 Cl -0.159207 4 Cl -0.159196 5 Cl -0.184976 6 Cl -0.184974 7 Br -0.148910 8 Br -0.148905 Electronic spatial extent (au): = 2834.6505 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.1879 Z= -0.0001 Tot= 0.1879 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.8630 YY= -114.4943 ZZ= -102.9070 XY= 0.0000 XZ= -0.0004 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4416 YY= -3.0728 ZZ= 8.5144 XY= 0.0000 XZ= -0.0004 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0015 YYY= -115.3528 ZZZ= -0.0003 XYY= 0.0006 XXY= -38.0461 XXZ= 0.0000 XZZ= 0.0002 YZZ= -32.7989 YYZ= 0.0000 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3095.5244 YYYY= -1429.0909 ZZZZ= -521.2831 XXXY= -0.0002 XXXZ= -0.0003 YYYX= 0.0001 YYYZ= 0.0001 ZZZX= 0.0016 ZZZY= 0.0000 XXYY= -767.7709 XXZZ= -572.4034 YYZZ= -330.6615 XXYZ= 0.0001 YYXZ= 0.0014 ZZXY= 0.0000 N-N= 8.257386131798D+02 E-N=-7.234903492021D+03 KE= 2.329923320768D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.591816 137.057754 2 O -101.591795 137.060760 3 O -101.537288 137.059786 4 O -101.537278 137.061197 5 O -56.163479 79.221857 6 O -56.163462 79.224067 7 O -9.527542 21.697910 8 O -9.527487 21.705345 9 O -9.471044 21.703479 10 O -9.471016 21.707158 11 O -7.285517 20.529701 12 O -7.285501 20.532888 13 O -7.284633 20.537424 14 O -7.284626 20.539978 15 O -7.281206 20.542571 16 O -7.281176 20.547694 17 O -7.230658 20.535345 18 O -7.230656 20.535448 19 O -7.225998 20.546452 20 O -7.225994 20.546811 21 O -7.225778 20.544789 22 O -7.225776 20.544964 23 O -4.251316 10.834768 24 O -4.251301 10.837963 25 O -2.805305 9.814135 26 O -2.805302 9.814092 27 O -2.804513 9.805598 28 O -2.804481 9.805777 29 O -2.802805 9.804108 30 O -2.802796 9.805587 31 O -0.910660 2.878639 32 O -0.887745 3.150232 33 O -0.837231 3.023345 34 O -0.835668 3.069333 35 O -0.780126 0.527058 36 O -0.779401 0.529997 37 O -0.511243 1.853528 38 O -0.508438 2.054343 39 O -0.463927 2.082235 40 O -0.435729 2.087877 41 O -0.425932 1.652018 42 O -0.412322 2.468729 43 O -0.411970 2.262103 44 O -0.401418 2.256016 45 O -0.386732 1.204038 46 O -0.372528 1.623906 47 O -0.354917 2.097221 48 O -0.352579 2.004408 49 O -0.350647 2.275823 50 O -0.349441 2.028973 51 O -0.322878 0.865641 52 O -0.322765 0.707516 53 O -0.319677 0.822933 54 O -0.319055 0.930343 55 V -0.063804 1.937785 56 V -0.047685 2.316345 57 V -0.032079 1.324626 58 V 0.014112 1.010536 59 V 0.019421 1.453772 60 V 0.028029 1.483396 61 V 0.030443 1.302804 62 V 0.051325 1.102156 63 V 0.083630 1.034506 64 V 0.115478 1.120988 65 V 0.133952 1.298153 66 V 0.146187 1.226966 67 V 0.149312 1.396226 68 V 0.171360 1.518324 69 V 0.181944 1.398222 70 V 0.196824 1.026749 71 V 0.278979 1.486595 72 V 0.328468 1.765890 73 V 0.330105 2.259659 74 V 0.334846 1.637382 75 V 0.336621 1.447311 76 V 0.348588 1.524706 77 V 0.375355 1.349962 78 V 0.377167 1.210569 79 V 0.378259 2.015912 80 V 0.409400 2.087443 81 V 0.431940 1.771183 82 V 0.437712 1.680334 83 V 0.478734 2.225605 84 V 0.479312 2.141374 85 V 0.505497 2.072632 86 V 0.513090 2.149805 87 V 0.520981 2.553549 88 V 0.536906 1.749244 89 V 0.541497 2.459782 90 V 0.543769 2.550766 91 V 0.552737 2.940786 92 V 0.553029 2.317730 93 V 0.586901 1.729275 94 V 0.617910 1.922451 95 V 0.619789 2.071494 96 V 0.631470 2.350735 97 V 0.641254 1.893303 98 V 0.650713 2.170515 99 V 0.651007 3.179755 100 V 0.666509 3.074313 101 V 0.692410 2.786664 102 V 0.739250 2.596264 103 V 0.798826 2.673506 104 V 0.807218 2.638254 105 V 0.815746 2.698015 106 V 0.844361 2.675860 107 V 0.845281 2.634199 108 V 0.855378 2.646578 109 V 0.856749 2.641151 110 V 0.857501 2.625331 111 V 0.860476 2.717032 112 V 0.897105 2.650049 113 V 0.952286 2.678019 114 V 0.953146 2.680415 115 V 0.973735 2.681289 116 V 0.975191 2.741863 117 V 1.057815 3.098282 118 V 1.065043 3.281436 119 V 1.092042 2.864052 120 V 1.144675 2.931112 121 V 1.255057 3.176947 122 V 1.258305 3.167153 123 V 19.162121 4.362567 124 V 19.515685 4.390571 Total kinetic energy from orbitals= 2.329923320768D+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: Isomer 1pop Storage needed: 46708 in NPA, 61958 in NBO ( 268435056 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Al 1 S Cor( 1S) 2.00000 -55.60945 2 Al 1 S Cor( 2S) 1.99944 -4.77016 3 Al 1 S Val( 3S) 0.63383 -0.22832 4 Al 1 S Ryd( 4S) 0.00112 0.18491 5 Al 1 px Cor( 2p) 1.99992 -2.80164 6 Al 1 px Val( 3p) 0.32233 -0.04334 7 Al 1 px Ryd( 4p) 0.00577 0.18241 8 Al 1 py Cor( 2p) 1.99996 -2.79910 9 Al 1 py Val( 3p) 0.35503 -0.00053 10 Al 1 py Ryd( 4p) 0.00947 0.22889 11 Al 1 pz Cor( 2p) 1.99992 -2.80336 12 Al 1 pz Val( 3p) 0.29870 -0.06806 13 Al 1 pz Ryd( 4p) 0.00415 0.14225 14 Al 1 dxy Ryd( 3d) 0.01432 0.50970 15 Al 1 dxz Ryd( 3d) 0.01119 0.50175 16 Al 1 dyz Ryd( 3d) 0.00822 0.40553 17 Al 1 dx2y2 Ryd( 3d) 0.01518 0.46988 18 Al 1 dz2 Ryd( 3d) 0.00509 0.46656 19 Al 2 S Cor( 1S) 2.00000 -55.60946 20 Al 2 S Cor( 2S) 1.99944 -4.77016 21 Al 2 S Val( 3S) 0.63383 -0.22832 22 Al 2 S Ryd( 4S) 0.00112 0.18491 23 Al 2 px Cor( 2p) 1.99992 -2.80164 24 Al 2 px Val( 3p) 0.32233 -0.04334 25 Al 2 px Ryd( 4p) 0.00577 0.18241 26 Al 2 py Cor( 2p) 1.99996 -2.79910 27 Al 2 py Val( 3p) 0.35502 -0.00053 28 Al 2 py Ryd( 4p) 0.00947 0.22889 29 Al 2 pz Cor( 2p) 1.99992 -2.80336 30 Al 2 pz Val( 3p) 0.29870 -0.06806 31 Al 2 pz Ryd( 4p) 0.00415 0.14225 32 Al 2 dxy Ryd( 3d) 0.01432 0.50969 33 Al 2 dxz Ryd( 3d) 0.01119 0.50175 34 Al 2 dyz Ryd( 3d) 0.00822 0.40553 35 Al 2 dx2y2 Ryd( 3d) 0.01518 0.46988 36 Al 2 dz2 Ryd( 3d) 0.00509 0.46656 37 Cl 3 S Cor( 1S) 2.00000 -100.72080 38 Cl 3 S Cor( 2S) 1.99979 -10.05835 39 Cl 3 S Val( 3S) 1.86630 -1.13328 40 Cl 3 S Ryd( 4S) 0.00065 0.70329 41 Cl 3 px Cor( 2p) 1.99994 -7.28054 42 Cl 3 px Val( 3p) 1.76400 -0.41550 43 Cl 3 px Ryd( 4p) 0.00017 0.63866 44 Cl 3 py Cor( 2p) 1.99999 -7.27664 45 Cl 3 py Val( 3p) 1.95177 -0.39686 46 Cl 3 py Ryd( 4p) 0.00011 0.51235 47 Cl 3 pz Cor( 2p) 1.99997 -7.27987 48 Cl 3 pz Val( 3p) 1.84085 -0.42390 49 Cl 3 pz Ryd( 4p) 0.00024 0.52243 50 Cl 3 dxy Ryd( 3d) 0.00028 0.80972 51 Cl 3 dxz Ryd( 3d) 0.00347 0.96160 52 Cl 3 dyz Ryd( 3d) 0.00120 0.80845 53 Cl 3 dx2y2 Ryd( 3d) 0.00048 0.86052 54 Cl 3 dz2 Ryd( 3d) 0.00193 0.83365 55 Cl 4 S Cor( 1S) 2.00000 -100.72080 56 Cl 4 S Cor( 2S) 1.99979 -10.05835 57 Cl 4 S Val( 3S) 1.86630 -1.13328 58 Cl 4 S Ryd( 4S) 0.00065 0.70329 59 Cl 4 px Cor( 2p) 1.99994 -7.28055 60 Cl 4 px Val( 3p) 1.76400 -0.41550 61 Cl 4 px Ryd( 4p) 0.00017 0.63866 62 Cl 4 py Cor( 2p) 1.99999 -7.27664 63 Cl 4 py Val( 3p) 1.95177 -0.39687 64 Cl 4 py Ryd( 4p) 0.00011 0.51235 65 Cl 4 pz Cor( 2p) 1.99997 -7.27987 66 Cl 4 pz Val( 3p) 1.84085 -0.42391 67 Cl 4 pz Ryd( 4p) 0.00024 0.52243 68 Cl 4 dxy Ryd( 3d) 0.00028 0.80972 69 Cl 4 dxz Ryd( 3d) 0.00347 0.96161 70 Cl 4 dyz Ryd( 3d) 0.00120 0.80845 71 Cl 4 dx2y2 Ryd( 3d) 0.00048 0.86053 72 Cl 4 dz2 Ryd( 3d) 0.00193 0.83365 73 Cl 5 S Cor( 1S) 2.00000 -100.87710 74 Cl 5 S Cor( 2S) 1.99977 -9.77818 75 Cl 5 S Val( 3S) 1.88589 -1.09764 76 Cl 5 S Ryd( 4S) 0.00019 0.68453 77 Cl 5 px Cor( 2p) 1.99997 -7.22294 78 Cl 5 px Val( 3p) 1.88506 -0.34931 79 Cl 5 px Ryd( 4p) 0.00044 0.55273 80 Cl 5 py Cor( 2p) 1.99995 -7.22528 81 Cl 5 py Val( 3p) 1.78619 -0.36857 82 Cl 5 py Ryd( 4p) 0.00113 0.49281 83 Cl 5 pz Cor( 2p) 1.99999 -7.22212 84 Cl 5 pz Val( 3p) 1.92292 -0.34335 85 Cl 5 pz Ryd( 4p) 0.00035 0.50872 86 Cl 5 dxy Ryd( 3d) 0.00221 0.97745 87 Cl 5 dxz Ryd( 3d) 0.00032 0.85916 88 Cl 5 dyz Ryd( 3d) 0.00098 0.87865 89 Cl 5 dx2y2 Ryd( 3d) 0.00169 0.92635 90 Cl 5 dz2 Ryd( 3d) 0.00084 0.90604 91 Cl 6 S Cor( 1S) 2.00000 -100.87710 92 Cl 6 S Cor( 2S) 1.99977 -9.77819 93 Cl 6 S Val( 3S) 1.88589 -1.09764 94 Cl 6 S Ryd( 4S) 0.00019 0.68453 95 Cl 6 px Cor( 2p) 1.99997 -7.22295 96 Cl 6 px Val( 3p) 1.88506 -0.34931 97 Cl 6 px Ryd( 4p) 0.00044 0.55273 98 Cl 6 py Cor( 2p) 1.99995 -7.22528 99 Cl 6 py Val( 3p) 1.78619 -0.36857 100 Cl 6 py Ryd( 4p) 0.00113 0.49281 101 Cl 6 pz Cor( 2p) 1.99999 -7.22213 102 Cl 6 pz Val( 3p) 1.92292 -0.34335 103 Cl 6 pz Ryd( 4p) 0.00035 0.50872 104 Cl 6 dxy Ryd( 3d) 0.00221 0.97745 105 Cl 6 dxz Ryd( 3d) 0.00032 0.85916 106 Cl 6 dyz Ryd( 3d) 0.00098 0.87865 107 Cl 6 dx2y2 Ryd( 3d) 0.00169 0.92635 108 Cl 6 dz2 Ryd( 3d) 0.00084 0.90603 109 Br 7 S Val( 4S) 1.89091 -0.71006 110 Br 7 S Ryd( 5S) 0.00002 19.03862 111 Br 7 px Val( 4p) 1.85890 -0.31545 112 Br 7 px Ryd( 5p) 0.00036 0.60663 113 Br 7 py Val( 4p) 1.72660 -0.32588 114 Br 7 py Ryd( 5p) 0.00086 0.56957 115 Br 7 pz Val( 4p) 1.91945 -0.31190 116 Br 7 pz Ryd( 5p) 0.00023 0.55460 117 Br 8 S Val( 4S) 1.89091 -0.71006 118 Br 8 S Ryd( 5S) 0.00002 19.03861 119 Br 8 px Val( 4p) 1.85890 -0.31545 120 Br 8 px Ryd( 5p) 0.00036 0.60663 121 Br 8 py Val( 4p) 1.72660 -0.32588 122 Br 8 py Ryd( 5p) 0.00086 0.56957 123 Br 8 pz Val( 4p) 1.91944 -0.31190 124 Br 8 pz Ryd( 5p) 0.00023 0.55460 [ 56 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Al 1 1.31637 9.99924 1.60988 0.07452 11.68363 Al 2 1.31637 9.99924 1.60988 0.07451 11.68363 Cl 3 -0.43115 9.99969 7.42293 0.00853 17.43115 Cl 4 -0.43115 9.99969 7.42293 0.00853 17.43115 Cl 5 -0.48788 9.99968 7.48006 0.00814 17.48788 Cl 6 -0.48788 9.99968 7.48006 0.00814 17.48788 Br 7 -0.39734 28.00000 7.39586 0.00148 35.39734 Br 8 -0.39734 28.00000 7.39586 0.00148 35.39734 ======================================================================= * Total * 0.00000 115.99721 47.81747 0.18532 164.00000 Natural Population -------------------------------------------------------- Effective Core 56.00000 Core 59.99721 ( 99.9953% of 60) Valence 47.81747 ( 99.6197% of 48) Natural Minimal Basis 163.81468 ( 99.8870% of 164) Natural Rydberg Basis 0.18532 ( 0.1130% of 164) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.63)3p( 0.98)3d( 0.05)4p( 0.02) Al 2 [core]3S( 0.63)3p( 0.98)3d( 0.05)4p( 0.02) Cl 3 [core]3S( 1.87)3p( 5.56)3d( 0.01) Cl 4 [core]3S( 1.87)3p( 5.56)3d( 0.01) Cl 5 [core]3S( 1.89)3p( 5.59)3d( 0.01) Cl 6 [core]3S( 1.89)3p( 5.59)3d( 0.01) Br 7 [core]4S( 1.89)4p( 5.50) Br 8 [core]4S( 1.89)4p( 5.50) 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) 1.90 162.96713 1.03287 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 46.96994 ( 97.854% of 48) ================== ============================ Total Lewis 162.96713 ( 99.370% of 164) ----------------------------------------------------- Valence non-Lewis 0.84684 ( 0.516% of 164) Rydberg non-Lewis 0.18602 ( 0.113% of 164) ================== ============================ Total non-Lewis 1.03287 ( 0.630% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96825) BD ( 1)Al 1 -Cl 3 ( 12.06%) 0.3473*Al 1 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 0.0010 -0.4486 -0.0129 0.0003 -0.5373 -0.0159 0.0000 0.0048 -0.0014 -0.0002 -0.6894 -0.0461 0.0013 -0.1502 0.0028 -0.0875 -0.0446 ( 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 0.7064 0.0006 0.0000 0.0045 0.0000 0.0000 0.5214 -0.0048 -0.0002 -0.0310 -0.0002 -0.0102 -0.0175 2. (1.96824) BD ( 1)Al 1 -Cl 4 ( 12.06%) 0.3472*Al 1 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 0.0010 -0.4486 -0.0129 0.0003 -0.5373 -0.0159 0.0000 0.0048 -0.0014 0.0002 0.6894 0.0461 0.0013 0.1502 -0.0028 -0.0875 -0.0446 ( 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 0.7064 0.0006 0.0000 0.0045 0.0000 0.0000 -0.5214 0.0048 -0.0002 0.0310 0.0002 -0.0102 -0.0175 3. (1.97668) BD ( 1)Al 1 -Cl 5 ( 17.32%) 0.4162*Al 1 s( 29.94%)p 2.25( 67.42%)d 0.09( 2.63%) 0.0000 -0.0001 0.5471 -0.0126 0.0000 -0.4298 -0.0244 0.0000 0.6978 0.0446 0.0000 0.0000 0.0000 -0.1174 0.0000 0.0000 -0.0872 -0.0701 ( 82.68%) 0.9093*Cl 5 s( 28.99%)p 2.44( 70.83%)d 0.01( 0.19%) 0.0000 0.0000 0.5384 -0.0003 0.0000 0.4095 -0.0095 0.0000 -0.7348 0.0235 0.0000 0.0000 0.0000 -0.0321 0.0000 0.0000 -0.0193 -0.0212 4. (1.96932) BD ( 1)Al 1 -Br 7 ( 21.11%) 0.4594*Al 1 s( 29.65%)p 2.29( 67.80%)d 0.09( 2.55%) 0.0000 -0.0001 0.5445 -0.0002 -0.0001 -0.4404 -0.0301 0.0000 -0.6931 -0.0518 0.0000 0.0000 0.0000 0.1188 0.0000 0.0000 -0.0828 -0.0674 ( 78.89%) 0.8882*Br 7 s( 21.65%)p 3.62( 78.35%) 0.4653 0.0010 0.4455 0.0106 0.7645 0.0226 0.0000 0.0000 5. (1.96824) BD ( 1)Al 2 -Cl 3 ( 12.06%) 0.3472*Al 2 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 -0.0010 0.4486 0.0129 0.0003 -0.5373 -0.0159 0.0000 -0.0048 0.0014 0.0002 0.6894 0.0461 0.0013 -0.1502 -0.0028 0.0875 0.0446 ( 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 0.7064 0.0006 0.0000 -0.0045 0.0000 0.0000 -0.5214 0.0048 -0.0002 -0.0310 0.0002 0.0102 0.0175 6. (1.96825) BD ( 1)Al 2 -Cl 4 ( 12.06%) 0.3473*Al 2 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 -0.0010 0.4486 0.0129 0.0003 -0.5373 -0.0159 0.0000 -0.0048 0.0014 -0.0002 -0.6894 -0.0461 0.0013 0.1502 0.0028 0.0875 0.0446 ( 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 0.7064 0.0006 0.0000 -0.0045 0.0000 0.0000 0.5214 -0.0048 -0.0002 0.0310 -0.0002 0.0102 0.0175 7. (1.97668) BD ( 1)Al 2 -Cl 6 ( 17.32%) 0.4162*Al 2 s( 29.94%)p 2.25( 67.42%)d 0.09( 2.63%) 0.0000 -0.0001 0.5471 -0.0126 0.0000 0.4298 0.0244 0.0000 0.6978 0.0446 0.0000 0.0000 0.0000 0.1174 0.0000 0.0000 -0.0872 -0.0701 ( 82.68%) 0.9093*Cl 6 s( 28.99%)p 2.44( 70.83%)d 0.01( 0.19%) 0.0000 0.0000 0.5384 -0.0003 0.0000 -0.4095 0.0095 0.0000 -0.7348 0.0235 0.0000 0.0000 0.0000 0.0321 0.0000 0.0000 -0.0193 -0.0212 8. (1.96932) BD ( 1)Al 2 -Br 8 ( 21.11%) 0.4594*Al 2 s( 29.65%)p 2.29( 67.80%)d 0.09( 2.55%) 0.0000 -0.0001 0.5445 -0.0002 0.0001 0.4404 0.0301 0.0000 -0.6931 -0.0518 0.0000 0.0000 0.0000 -0.1188 0.0000 0.0000 -0.0827 -0.0674 ( 78.89%) 0.8882*Br 8 s( 21.65%)p 3.62( 78.35%) 0.4653 0.0010 -0.4455 -0.0106 0.7645 0.0226 0.0000 0.0000 9. (2.00000) CR ( 1)Al 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99943) CR ( 2)Al 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0010 0.0000 0.0000 0.0010 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. (1.99992) CR ( 3)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99991) CR ( 5)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 14. (2.00000) CR ( 1)Al 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99943) CR ( 2)Al 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0010 0.0000 0.0000 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0001 16. (1.99992) CR ( 3)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 -1.0000 -0.0002 0.0000 0.0000 0.0000 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. (1.99991) CR ( 5)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 19. (2.00000) CR ( 1)Cl 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99979) 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 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99999) 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 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.99999) CR ( 4)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. (1.99997) CR ( 5)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. (2.00000) CR ( 1)Cl 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. (1.99977) CR ( 2)Cl 5 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. (1.99997) CR ( 3)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. (1.99995) CR ( 4)Cl 5 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 33. (1.99999) CR ( 5)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. (2.00000) CR ( 1)Cl 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. (1.99977) CR ( 2)Cl 6 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 36. (1.99997) CR ( 3)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. (1.99995) CR ( 4)Cl 6 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 38. (1.99999) CR ( 5)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. (1.98242) LP ( 1)Cl 3 s( 54.46%)p 0.84( 45.51%)d 0.00( 0.03%) 0.0000 -0.0002 0.7379 -0.0089 0.0000 0.0000 0.0000 0.0000 -0.0067 -0.0001 0.0001 0.6746 -0.0037 0.0000 0.0000 0.0001 0.0004 -0.0171 40. (1.95288) LP ( 2)Cl 3 s( 0.01%)p 1.00( 99.94%)d 0.00( 0.05%) 0.0000 0.0000 0.0093 0.0002 0.0000 0.0000 0.0000 -0.0001 0.9997 0.0057 0.0000 -0.0002 0.0003 0.0000 0.0000 -0.0231 0.0002 0.0001 41. (1.98242) LP ( 1)Cl 4 s( 54.46%)p 0.84( 45.51%)d 0.00( 0.03%) 0.0000 -0.0002 0.7379 -0.0089 0.0000 0.0000 0.0000 0.0000 -0.0067 -0.0001 -0.0001 -0.6746 0.0037 0.0000 0.0000 -0.0001 0.0004 -0.0171 42. (1.95288) LP ( 2)Cl 4 s( 0.01%)p 1.00( 99.94%)d 0.00( 0.05%) 0.0000 0.0000 0.0093 0.0002 0.0000 0.0000 0.0000 -0.0001 0.9997 0.0057 0.0000 0.0002 -0.0003 0.0000 0.0000 0.0231 0.0002 0.0001 43. (1.98351) LP ( 1)Cl 5 s( 70.99%)p 0.41( 29.00%)d 0.00( 0.02%) 0.0000 -0.0004 0.8425 0.0004 -0.0001 -0.2529 0.0034 0.0002 0.4753 -0.0076 0.0000 0.0000 0.0000 0.0095 0.0000 0.0000 0.0060 0.0066 44. (1.93155) LP ( 2)Cl 5 s( 0.01%)p 1.00( 99.93%)d 0.00( 0.06%) 0.0000 0.0000 0.0088 -0.0007 0.0000 -0.8759 -0.0096 0.0000 -0.4817 -0.0052 0.0000 -0.0001 0.0000 0.0125 0.0000 0.0000 -0.0215 0.0004 45. (1.92439) LP ( 3)Cl 5 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0116 0.0000 0.0122 -0.0218 0.0000 0.0000 46. (1.98351) LP ( 1)Cl 6 s( 70.99%)p 0.41( 29.00%)d 0.00( 0.02%) 0.0000 -0.0004 0.8425 0.0004 0.0001 0.2529 -0.0034 0.0002 0.4753 -0.0076 0.0000 0.0000 0.0000 -0.0095 0.0000 0.0000 0.0060 0.0066 47. (1.93155) LP ( 2)Cl 6 s( 0.01%)p 1.00( 99.93%)d 0.00( 0.06%) 0.0000 0.0000 0.0088 -0.0007 0.0000 0.8759 0.0096 0.0000 -0.4817 -0.0052 0.0000 0.0002 0.0000 -0.0125 0.0000 0.0000 -0.0215 0.0004 48. (1.92439) LP ( 3)Cl 6 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 0.9996 0.0116 0.0000 -0.0122 -0.0218 0.0000 0.0000 49. (1.97997) LP ( 1)Br 7 s( 78.30%)p 0.28( 21.70%) 0.8849 -0.0005 -0.2141 -0.0009 -0.4137 -0.0017 0.0000 0.0000 50. (1.92812) LP ( 2)Br 7 s( 0.04%)p99.99( 99.96%) 0.0206 0.0004 -0.8692 0.0077 0.4940 -0.0043 -0.0002 0.0000 51. (1.91963) LP ( 3)Br 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 1.0000 -0.0099 52. (1.97997) LP ( 1)Br 8 s( 78.30%)p 0.28( 21.70%) 0.8849 -0.0005 0.2141 0.0009 -0.4137 -0.0017 0.0000 0.0000 53. (1.92812) LP ( 2)Br 8 s( 0.04%)p99.99( 99.96%) 0.0206 0.0004 0.8692 -0.0077 0.4940 -0.0043 0.0002 0.0000 54. (1.91963) LP ( 3)Br 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0002 0.0000 -0.0001 0.0000 1.0000 -0.0099 55. (0.02589) RY*( 1)Al 1 s( 0.14%)p99.99( 20.38%)d99.99( 79.48%) 0.0000 0.0000 0.0299 0.0218 0.0000 -0.1988 0.4037 0.0000 -0.0067 0.0365 0.0000 -0.0001 0.0001 -0.0441 0.0002 0.0000 0.8420 0.2897 56. (0.02303) RY*( 2)Al 1 s( 0.00%)p 1.00( 19.85%)d 4.04( 80.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.2210 0.3869 0.0000 0.8947 -0.0307 -0.0002 0.0000 57. (0.02014) RY*( 3)Al 1 s( 0.02%)p99.99( 36.65%)d99.99( 63.33%) 0.0000 0.0000 -0.0012 0.0146 0.0000 0.0066 -0.0117 0.0000 -0.1750 0.5793 0.0000 0.0000 0.0000 -0.7936 0.0000 -0.0001 -0.0515 -0.0282 58. (0.00828) RY*( 4)Al 1 s( 0.00%)p 1.00( 1.18%)d83.58( 98.82%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0004 0.1087 0.0000 -0.0130 0.9940 0.0000 0.0000 59. (0.00518) RY*( 5)Al 1 s( 2.17%)p30.00( 64.95%)d15.19( 32.88%) 0.0000 0.0000 0.0067 0.1470 0.0000 0.0055 0.3282 0.0000 0.0394 0.7350 0.0000 0.0000 0.0000 0.5353 0.0000 0.0000 -0.1903 0.0776 60. (0.00313) RY*( 6)Al 1 s( 4.34%)p10.98( 47.60%)d11.09( 48.06%) 0.0000 0.0000 0.0175 0.2075 0.0000 -0.0018 0.6109 0.0000 -0.0168 -0.3202 0.0000 0.0000 0.0002 -0.2221 -0.0001 0.0000 -0.4588 0.4698 61. (0.00206) RY*( 7)Al 1 s( 0.00%)p 1.00( 83.48%)d 0.20( 16.52%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0003 0.0000 0.0000 -0.0001 0.0000 -0.0240 -0.9134 -0.0001 0.3926 0.1051 -0.0001 -0.0001 62. (0.00186) RY*( 8)Al 1 s( 7.99%)p 3.16( 25.22%)d 8.36( 66.79%) 0.0000 0.0000 -0.0222 0.2818 0.0000 0.0560 0.4835 0.0000 -0.0039 -0.1239 0.0000 0.0000 0.0002 -0.0658 -0.0001 0.0000 0.0564 -0.8126 63. (0.00068) RY*( 9)Al 1 s( 85.48%)p 0.14( 12.18%)d 0.03( 2.34%) 0.0000 0.0000 -0.0038 0.9245 0.0000 -0.0339 -0.3467 0.0000 0.0111 -0.0167 0.0000 0.0000 0.0001 -0.0032 0.0000 0.0000 0.0934 0.1213 64. (0.02589) RY*( 1)Al 2 s( 0.14%)p99.99( 20.38%)d99.99( 79.48%) 0.0000 0.0000 0.0299 0.0218 0.0000 0.1988 -0.4037 0.0000 -0.0067 0.0365 0.0000 0.0001 -0.0001 0.0441 0.0002 0.0000 0.8420 0.2897 65. (0.02303) RY*( 2)Al 2 s( 0.00%)p 1.00( 19.85%)d 4.04( 80.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.2210 -0.3869 0.0000 0.8947 0.0307 -0.0002 -0.0001 66. (0.02014) RY*( 3)Al 2 s( 0.02%)p99.99( 36.65%)d99.99( 63.33%) 0.0000 0.0000 -0.0012 0.0146 0.0000 -0.0066 0.0117 0.0000 -0.1750 0.5794 0.0000 0.0000 0.0000 0.7936 0.0000 0.0001 -0.0515 -0.0282 67. (0.00828) RY*( 4)Al 2 s( 0.00%)p 1.00( 1.18%)d83.58( 98.82%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0004 0.1087 0.0000 0.0130 0.9940 0.0000 0.0000 68. (0.00518) RY*( 5)Al 2 s( 2.17%)p30.00( 64.95%)d15.19( 32.88%) 0.0000 0.0000 0.0067 0.1470 0.0000 -0.0055 -0.3282 0.0000 0.0394 0.7350 0.0000 0.0000 0.0000 -0.5354 0.0000 0.0000 -0.1903 0.0776 69. (0.00313) RY*( 6)Al 2 s( 4.34%)p10.98( 47.61%)d11.08( 48.06%) 0.0000 0.0000 0.0175 0.2075 0.0000 0.0018 -0.6110 0.0000 -0.0168 -0.3202 0.0000 0.0000 -0.0002 0.2221 -0.0001 0.0000 -0.4588 0.4698 70. (0.00206) RY*( 7)Al 2 s( 0.00%)p 1.00( 83.48%)d 0.20( 16.52%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0003 0.0000 0.0000 -0.0001 0.0000 0.0240 0.9134 0.0001 0.3926 -0.1051 -0.0001 -0.0001 71. (0.00186) RY*( 8)Al 2 s( 7.99%)p 3.16( 25.22%)d 8.36( 66.79%) 0.0000 0.0000 -0.0222 0.2818 0.0000 -0.0560 -0.4834 0.0000 -0.0039 -0.1239 0.0000 0.0000 -0.0003 0.0658 -0.0001 0.0000 0.0564 -0.8127 72. (0.00068) RY*( 9)Al 2 s( 85.48%)p 0.14( 12.18%)d 0.03( 2.34%) 0.0000 0.0000 -0.0038 0.9245 0.0000 0.0339 0.3467 0.0000 0.0111 -0.0167 0.0000 0.0000 -0.0001 0.0032 0.0000 0.0000 0.0934 0.1213 73. (0.00039) RY*( 1)Cl 3 s( 1.09%)p 9.58( 10.46%)d81.08( 88.45%) 0.0000 0.0000 -0.0006 0.1044 0.0000 0.0000 0.0001 0.0000 0.0006 -0.0458 0.0000 -0.0211 -0.3194 0.0000 0.0000 0.0108 0.4408 -0.8307 74. (0.00034) RY*( 2)Cl 3 s( 77.35%)p 0.21( 16.47%)d 0.08( 6.18%) 0.0000 0.0000 0.0006 0.8795 0.0000 0.0000 0.0000 0.0000 -0.0024 0.0615 0.0000 0.0135 -0.4009 -0.0001 -0.0001 -0.0882 -0.1400 0.1855 75. (0.00029) RY*( 3)Cl 3 s( 0.00%)p 1.00( 2.00%)d49.02( 98.00%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0169 0.1404 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.9125 0.3839 0.0001 -0.0001 0.0001 76. (0.00026) RY*( 4)Cl 3 s( 0.00%)p 1.00( 16.61%)d 5.02( 83.39%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0381 -0.4057 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3010 0.8622 0.0000 0.0000 0.0000 77. (0.00016) RY*( 5)Cl 3 s( 0.43%)p17.70( 7.55%)d99.99( 92.03%) 0.0000 0.0000 -0.0028 0.0652 0.0000 0.0000 0.0001 0.0000 -0.0213 -0.0560 0.0000 0.0056 0.2681 0.0001 0.0000 -0.9319 0.2269 0.0163 78. (0.00014) RY*( 6)Cl 3 s( 12.34%)p 2.46( 30.43%)d 4.64( 57.23%) 0.0000 0.0000 -0.0086 0.3512 0.0000 0.0000 0.0000 0.0000 0.0078 -0.0090 0.0000 0.0213 0.5511 0.0000 0.0000 0.3447 0.6486 0.1809 79. (0.00015) RY*( 7)Cl 3 s( 0.00%)p 1.00( 81.59%)d 0.23( 18.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0136 0.9031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2771 0.3277 0.0001 -0.0001 0.0001 80. (0.00005) RY*( 8)Cl 3 s( 0.01%)p 1.00( 98.74%)d 0.01( 1.26%) 81. (0.00002) RY*( 9)Cl 3 s( 8.78%)p 4.16( 36.53%)d 6.23( 54.69%) 82. (0.00039) RY*( 1)Cl 4 s( 1.09%)p 9.60( 10.45%)d81.23( 88.46%) 0.0000 0.0000 -0.0006 0.1044 0.0000 0.0000 -0.0001 0.0000 0.0006 -0.0458 0.0000 0.0211 0.3193 0.0000 0.0000 -0.0108 0.4408 -0.8308 83. (0.00034) RY*( 2)Cl 4 s( 77.35%)p 0.21( 16.48%)d 0.08( 6.18%) 0.0000 0.0000 0.0006 0.8795 0.0000 0.0000 -0.0001 0.0000 -0.0024 0.0615 0.0000 -0.0135 0.4010 0.0000 0.0000 0.0882 -0.1400 0.1854 84. (0.00029) RY*( 3)Cl 4 s( 0.00%)p 1.00( 2.00%)d49.01( 98.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0169 0.1404 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.9125 -0.3838 0.0001 0.0000 0.0000 85. (0.00026) RY*( 4)Cl 4 s( 0.00%)p 1.00( 16.60%)d 5.02( 83.40%) 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0381 0.4057 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3010 0.8622 0.0000 0.0000 0.0000 86. (0.00016) RY*( 5)Cl 4 s( 0.43%)p17.70( 7.55%)d99.99( 92.03%) 0.0000 0.0000 -0.0028 0.0652 0.0000 0.0000 0.0000 0.0000 -0.0213 -0.0560 0.0000 -0.0056 -0.2681 -0.0001 0.0000 0.9319 0.2269 0.0163 87. (0.00014) RY*( 6)Cl 4 s( 12.35%)p 2.46( 30.43%)d 4.64( 57.23%) 0.0000 0.0000 -0.0086 0.3512 0.0000 0.0000 0.0000 0.0000 0.0078 -0.0090 0.0000 -0.0213 -0.5511 0.0000 0.0000 -0.3447 0.6486 0.1809 88. (0.00015) RY*( 7)Cl 4 s( 0.00%)p 1.00( 81.59%)d 0.23( 18.41%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0136 0.9032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2770 -0.3277 0.0000 0.0000 0.0000 89. (0.00005) RY*( 8)Cl 4 s( 0.01%)p 1.00( 98.73%)d 0.01( 1.26%) 90. (0.00002) RY*( 9)Cl 4 s( 8.78%)p 4.16( 36.53%)d 6.23( 54.69%) 91. (0.00027) RY*( 1)Cl 5 s( 61.16%)p 0.15( 9.17%)d 0.49( 29.67%) 0.0000 0.0000 0.0012 0.7821 0.0000 -0.0110 0.2778 0.0000 -0.0125 -0.1193 0.0000 0.0000 0.0000 -0.3340 0.0000 0.0000 0.4163 0.1089 92. (0.00016) RY*( 2)Cl 5 s( 7.56%)p 2.88( 21.79%)d 9.34( 70.65%) 0.0000 0.0000 -0.0083 0.2749 0.0000 -0.0065 0.3991 0.0000 0.0295 0.2401 0.0000 0.0000 -0.0001 -0.1534 0.0000 -0.0001 -0.7399 -0.3681 93. (0.00011) RY*( 3)Cl 5 s( 0.00%)p 1.00( 45.76%)d 1.19( 54.24%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0105 0.6763 0.0000 -0.3421 0.6522 -0.0001 0.0000 94. (0.00012) RY*( 4)Cl 5 s( 1.17%)p50.79( 59.57%)d33.47( 39.26%) 0.0000 0.0000 0.0099 0.1078 0.0000 0.0290 0.3093 0.0000 -0.0264 -0.7060 0.0000 0.0000 0.0000 0.5287 0.0000 0.0000 -0.2469 0.2283 95. (0.00007) RY*( 5)Cl 5 s( 0.00%)p 1.00( 50.38%)d 0.98( 49.62%) 96. (0.00003) RY*( 6)Cl 5 s( 5.52%)p12.93( 71.31%)d 4.20( 23.18%) 97. (0.00001) RY*( 7)Cl 5 s( 8.43%)p 2.60( 21.93%)d 8.26( 69.63%) 98. (0.00001) RY*( 8)Cl 5 s( 16.17%)p 1.02( 16.49%)d 4.16( 67.34%) 99. (0.00001) RY*( 9)Cl 5 s( 0.00%)p 1.00( 3.93%)d24.47( 96.07%) 100. (0.00027) RY*( 1)Cl 6 s( 61.16%)p 0.15( 9.17%)d 0.49( 29.67%) 0.0000 0.0000 0.0012 0.7821 0.0000 0.0110 -0.2777 0.0000 -0.0125 -0.1193 0.0000 0.0000 0.0000 0.3340 0.0000 0.0000 0.4163 0.1089 101. (0.00016) RY*( 2)Cl 6 s( 7.56%)p 2.88( 21.79%)d 9.34( 70.65%) 0.0000 0.0000 -0.0083 0.2749 0.0000 0.0065 -0.3991 0.0000 0.0295 0.2401 0.0000 0.0000 0.0001 0.1534 0.0000 0.0001 -0.7399 -0.3681 102. (0.00011) RY*( 3)Cl 6 s( 0.00%)p 1.00( 45.76%)d 1.19( 54.24%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0105 0.6763 0.0000 0.3421 0.6522 0.0001 0.0000 103. (0.00012) RY*( 4)Cl 6 s( 1.17%)p50.78( 59.56%)d33.47( 39.26%) 0.0000 0.0000 0.0099 0.1079 0.0000 -0.0290 -0.3093 0.0000 -0.0264 -0.7060 0.0000 0.0000 0.0000 -0.5287 0.0000 0.0000 -0.2469 0.2283 104. (0.00007) RY*( 5)Cl 6 s( 0.00%)p 1.00( 50.38%)d 0.98( 49.62%) 105. (0.00003) RY*( 6)Cl 6 s( 5.52%)p12.93( 71.31%)d 4.20( 23.18%) 106. (0.00001) RY*( 7)Cl 6 s( 8.43%)p 2.60( 21.93%)d 8.26( 69.63%) 107. (0.00001) RY*( 8)Cl 6 s( 16.17%)p 1.02( 16.49%)d 4.16( 67.34%) 108. (0.00001) RY*( 9)Cl 6 s( 0.00%)p 1.00( 3.93%)d24.47( 96.07%) 109. (0.00007) RY*( 1)Br 7 s( 12.00%)p 7.34( 88.00%) 110. (0.00005) RY*( 2)Br 7 s( 2.11%)p46.29( 97.89%) 111. (0.00004) RY*( 3)Br 7 s( 0.00%)p 1.00(100.00%) 112. (0.00001) RY*( 4)Br 7 s( 85.90%)p 0.16( 14.10%) 113. (0.00007) RY*( 1)Br 8 s( 12.00%)p 7.34( 88.00%) 114. (0.00005) RY*( 2)Br 8 s( 2.11%)p46.30( 97.89%) 115. (0.00004) RY*( 3)Br 8 s( 0.00%)p 1.00(100.00%) 116. (0.00001) RY*( 4)Br 8 s( 85.90%)p 0.16( 14.10%) 117. (0.13483) BD*( 1)Al 1 -Cl 3 ( 87.94%) 0.9378*Al 1 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 0.0010 -0.4486 -0.0129 0.0003 -0.5373 -0.0159 0.0000 0.0048 -0.0014 -0.0002 -0.6894 -0.0461 0.0013 -0.1502 0.0028 -0.0875 -0.0446 ( 12.06%) -0.3473*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 0.7064 0.0006 0.0000 0.0045 0.0000 0.0000 0.5214 -0.0048 -0.0002 -0.0310 -0.0002 -0.0102 -0.0175 118. (0.13485) BD*( 1)Al 1 -Cl 4 ( 87.94%) 0.9378*Al 1 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 0.0010 -0.4486 -0.0129 0.0003 -0.5373 -0.0159 0.0000 0.0048 -0.0014 0.0002 0.6894 0.0461 0.0013 0.1502 -0.0028 -0.0875 -0.0446 ( 12.06%) -0.3472*Cl 4 s( 22.77%)p 3.39( 77.09%)d 0.01( 0.14%) 0.0000 0.0002 -0.4771 -0.0078 0.0000 0.7064 0.0006 0.0000 0.0045 0.0000 0.0000 -0.5214 0.0048 -0.0002 0.0310 0.0002 -0.0102 -0.0175 119. (0.07903) BD*( 1)Al 1 -Cl 5 ( 82.68%) 0.9093*Al 1 s( 29.94%)p 2.25( 67.42%)d 0.09( 2.63%) 0.0000 -0.0001 0.5471 -0.0126 0.0000 -0.4298 -0.0244 0.0000 0.6978 0.0446 0.0000 0.0000 0.0000 -0.1174 0.0000 0.0000 -0.0872 -0.0701 ( 17.32%) -0.4162*Cl 5 s( 28.99%)p 2.44( 70.83%)d 0.01( 0.19%) 0.0000 0.0000 0.5384 -0.0003 0.0000 0.4095 -0.0095 0.0000 -0.7348 0.0235 0.0000 0.0000 0.0000 -0.0321 0.0000 0.0000 -0.0193 -0.0212 120. (0.07471) BD*( 1)Al 1 -Br 7 ( 78.89%) 0.8882*Al 1 s( 29.65%)p 2.29( 67.80%)d 0.09( 2.55%) 0.0000 -0.0001 0.5445 -0.0002 -0.0001 -0.4404 -0.0301 0.0000 -0.6931 -0.0518 0.0000 0.0000 0.0000 0.1188 0.0000 0.0000 -0.0828 -0.0674 ( 21.11%) -0.4594*Br 7 s( 21.65%)p 3.62( 78.35%) 0.4653 0.0010 0.4455 0.0106 0.7645 0.0226 0.0000 0.0000 121. (0.13485) BD*( 1)Al 2 -Cl 3 ( 87.94%) 0.9378*Al 2 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 -0.0010 0.4486 0.0129 0.0003 -0.5373 -0.0159 0.0000 -0.0048 0.0014 0.0002 0.6894 0.0461 0.0013 -0.1502 -0.0028 0.0875 0.0446 ( 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 0.7064 0.0006 0.0000 -0.0045 0.0000 0.0000 -0.5214 0.0048 -0.0002 -0.0310 0.0002 0.0102 0.0175 122. (0.13483) BD*( 1)Al 2 -Cl 4 ( 87.94%) 0.9378*Al 2 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 -0.0010 0.4486 0.0129 0.0003 -0.5373 -0.0159 0.0000 -0.0048 0.0014 -0.0002 -0.6894 -0.0461 0.0013 0.1502 0.0028 0.0875 0.0446 ( 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 0.7064 0.0006 0.0000 -0.0045 0.0000 0.0000 0.5214 -0.0048 -0.0002 0.0310 -0.0002 0.0102 0.0175 123. (0.07903) BD*( 1)Al 2 -Cl 6 ( 82.68%) 0.9093*Al 2 s( 29.94%)p 2.25( 67.42%)d 0.09( 2.63%) 0.0000 -0.0001 0.5471 -0.0126 0.0000 0.4298 0.0244 0.0000 0.6978 0.0446 0.0000 0.0000 0.0000 0.1174 0.0000 0.0000 -0.0872 -0.0701 ( 17.32%) -0.4162*Cl 6 s( 28.99%)p 2.44( 70.83%)d 0.01( 0.19%) 0.0000 0.0000 0.5384 -0.0003 0.0000 -0.4095 0.0095 0.0000 -0.7348 0.0235 0.0000 0.0000 0.0000 0.0321 0.0000 0.0000 -0.0193 -0.0212 124. (0.07471) BD*( 1)Al 2 -Br 8 ( 78.89%) 0.8882*Al 2 s( 29.65%)p 2.29( 67.80%)d 0.09( 2.55%) 0.0000 -0.0001 0.5445 -0.0002 0.0001 0.4404 0.0301 0.0000 -0.6931 -0.0518 0.0000 0.0000 0.0000 -0.1188 0.0000 0.0000 -0.0827 -0.0674 ( 21.11%) -0.4594*Br 8 s( 21.65%)p 3.62( 78.35%) 0.4653 0.0010 -0.4455 -0.0106 0.7645 0.0226 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Al 1 -Cl 3 44.9 0.0 36.9 359.6 8.0 126.2 180.4 8.9 2. BD ( 1)Al 1 -Cl 4 135.1 0.0 143.1 359.6 8.0 53.8 180.4 8.9 3. BD ( 1)Al 1 -Cl 5 90.0 118.8 90.0 121.5 2.7 -- -- -- 4. BD ( 1)Al 1 -Br 7 90.0 240.3 90.0 237.7 2.6 -- -- -- 5. BD ( 1)Al 2 -Cl 3 44.9 180.0 36.9 180.4 8.0 126.2 359.6 8.9 6. BD ( 1)Al 2 -Cl 4 135.1 180.0 143.1 180.4 8.0 53.8 359.6 8.9 7. BD ( 1)Al 2 -Cl 6 90.0 61.2 90.0 58.5 2.7 -- -- -- 8. BD ( 1)Al 2 -Br 8 90.0 299.7 90.0 302.3 2.6 -- -- -- 39. LP ( 1)Cl 3 -- -- 0.6 270.1 -- -- -- -- 40. LP ( 2)Cl 3 -- -- 90.0 90.0 -- -- -- -- 41. LP ( 1)Cl 4 -- -- 179.4 269.9 -- -- -- -- 42. LP ( 2)Cl 4 -- -- 90.0 90.0 -- -- -- -- 43. LP ( 1)Cl 5 -- -- 90.0 118.1 -- -- -- -- 44. LP ( 2)Cl 5 -- -- 90.0 208.8 -- -- -- -- 45. LP ( 3)Cl 5 -- -- 0.0 0.0 -- -- -- -- 46. LP ( 1)Cl 6 -- -- 90.0 61.9 -- -- -- -- 47. LP ( 2)Cl 6 -- -- 90.0 331.2 -- -- -- -- 48. LP ( 3)Cl 6 -- -- 0.0 0.0 -- -- -- -- 50. LP ( 2)Br 7 -- -- 90.0 150.4 -- -- -- -- 51. LP ( 3)Br 7 -- -- 0.0 0.0 -- -- -- -- 53. LP ( 2)Br 8 -- -- 90.0 29.6 -- -- -- -- 54. LP ( 3)Br 8 -- -- 0.0 0.0 -- -- -- -- 117. BD*( 1)Al 1 -Cl 3 44.9 0.0 36.9 359.6 8.0 126.2 180.4 8.9 118. BD*( 1)Al 1 -Cl 4 135.1 0.0 143.1 359.6 8.0 53.8 180.4 8.9 121. BD*( 1)Al 2 -Cl 3 44.9 180.0 36.9 180.4 8.0 126.2 359.6 8.9 122. BD*( 1)Al 2 -Cl 4 135.1 180.0 143.1 180.4 8.0 53.8 359.6 8.9 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Al 1 -Cl 3 / 56. RY*( 2)Al 1 0.54 1.06 0.021 1. BD ( 1)Al 1 -Cl 3 / 70. RY*( 7)Al 2 0.53 0.88 0.019 1. BD ( 1)Al 1 -Cl 3 /118. BD*( 1)Al 1 -Cl 4 2.87 0.70 0.041 1. BD ( 1)Al 1 -Cl 3 /119. BD*( 1)Al 1 -Cl 5 1.13 0.78 0.027 1. BD ( 1)Al 1 -Cl 3 /120. BD*( 1)Al 1 -Br 7 1.22 0.79 0.028 1. BD ( 1)Al 1 -Cl 3 /121. BD*( 1)Al 2 -Cl 3 0.89 0.70 0.023 1. BD ( 1)Al 1 -Cl 3 /122. BD*( 1)Al 2 -Cl 4 2.32 0.70 0.037 1. BD ( 1)Al 1 -Cl 3 /123. BD*( 1)Al 2 -Cl 6 0.54 0.78 0.019 1. BD ( 1)Al 1 -Cl 3 /124. BD*( 1)Al 2 -Br 8 0.77 0.79 0.022 2. BD ( 1)Al 1 -Cl 4 / 56. RY*( 2)Al 1 0.54 1.06 0.021 2. BD ( 1)Al 1 -Cl 4 / 70. RY*( 7)Al 2 0.53 0.88 0.019 2. BD ( 1)Al 1 -Cl 4 /117. BD*( 1)Al 1 -Cl 3 2.87 0.70 0.041 2. BD ( 1)Al 1 -Cl 4 /119. BD*( 1)Al 1 -Cl 5 1.13 0.78 0.027 2. BD ( 1)Al 1 -Cl 4 /120. BD*( 1)Al 1 -Br 7 1.22 0.79 0.028 2. BD ( 1)Al 1 -Cl 4 /121. BD*( 1)Al 2 -Cl 3 2.32 0.70 0.037 2. BD ( 1)Al 1 -Cl 4 /122. BD*( 1)Al 2 -Cl 4 0.89 0.70 0.023 2. BD ( 1)Al 1 -Cl 4 /123. BD*( 1)Al 2 -Cl 6 0.54 0.78 0.019 2. BD ( 1)Al 1 -Cl 4 /124. BD*( 1)Al 2 -Br 8 0.77 0.79 0.022 3. BD ( 1)Al 1 -Cl 5 / 57. RY*( 3)Al 1 0.88 1.10 0.028 3. BD ( 1)Al 1 -Cl 5 /117. BD*( 1)Al 1 -Cl 3 1.76 0.75 0.033 3. BD ( 1)Al 1 -Cl 5 /118. BD*( 1)Al 1 -Cl 4 1.76 0.75 0.033 3. BD ( 1)Al 1 -Cl 5 /120. BD*( 1)Al 1 -Br 7 0.92 0.84 0.025 4. BD ( 1)Al 1 -Br 7 /117. BD*( 1)Al 1 -Cl 3 2.71 0.58 0.036 4. BD ( 1)Al 1 -Br 7 /118. BD*( 1)Al 1 -Cl 4 2.71 0.58 0.036 4. BD ( 1)Al 1 -Br 7 /119. BD*( 1)Al 1 -Cl 5 1.85 0.66 0.032 5. BD ( 1)Al 2 -Cl 3 / 61. RY*( 7)Al 1 0.53 0.88 0.019 5. BD ( 1)Al 2 -Cl 3 / 65. RY*( 2)Al 2 0.54 1.06 0.021 5. BD ( 1)Al 2 -Cl 3 /117. BD*( 1)Al 1 -Cl 3 0.89 0.70 0.023 5. BD ( 1)Al 2 -Cl 3 /118. BD*( 1)Al 1 -Cl 4 2.32 0.70 0.037 5. BD ( 1)Al 2 -Cl 3 /119. BD*( 1)Al 1 -Cl 5 0.54 0.78 0.019 5. BD ( 1)Al 2 -Cl 3 /120. BD*( 1)Al 1 -Br 7 0.77 0.79 0.022 5. BD ( 1)Al 2 -Cl 3 /122. BD*( 1)Al 2 -Cl 4 2.87 0.70 0.041 5. BD ( 1)Al 2 -Cl 3 /123. BD*( 1)Al 2 -Cl 6 1.13 0.78 0.027 5. BD ( 1)Al 2 -Cl 3 /124. BD*( 1)Al 2 -Br 8 1.22 0.79 0.028 6. BD ( 1)Al 2 -Cl 4 / 61. RY*( 7)Al 1 0.53 0.88 0.019 6. BD ( 1)Al 2 -Cl 4 / 65. RY*( 2)Al 2 0.54 1.06 0.021 6. BD ( 1)Al 2 -Cl 4 /117. BD*( 1)Al 1 -Cl 3 2.32 0.70 0.037 6. BD ( 1)Al 2 -Cl 4 /118. BD*( 1)Al 1 -Cl 4 0.89 0.70 0.023 6. BD ( 1)Al 2 -Cl 4 /119. BD*( 1)Al 1 -Cl 5 0.54 0.78 0.019 6. BD ( 1)Al 2 -Cl 4 /120. BD*( 1)Al 1 -Br 7 0.77 0.79 0.022 6. BD ( 1)Al 2 -Cl 4 /121. BD*( 1)Al 2 -Cl 3 2.87 0.70 0.041 6. BD ( 1)Al 2 -Cl 4 /123. BD*( 1)Al 2 -Cl 6 1.13 0.78 0.027 6. BD ( 1)Al 2 -Cl 4 /124. BD*( 1)Al 2 -Br 8 1.22 0.79 0.028 7. BD ( 1)Al 2 -Cl 6 / 66. RY*( 3)Al 2 0.88 1.10 0.028 7. BD ( 1)Al 2 -Cl 6 /121. BD*( 1)Al 2 -Cl 3 1.76 0.75 0.033 7. BD ( 1)Al 2 -Cl 6 /122. BD*( 1)Al 2 -Cl 4 1.76 0.75 0.033 7. BD ( 1)Al 2 -Cl 6 /124. BD*( 1)Al 2 -Br 8 0.92 0.84 0.025 8. BD ( 1)Al 2 -Br 8 /121. BD*( 1)Al 2 -Cl 3 2.71 0.58 0.036 8. BD ( 1)Al 2 -Br 8 /122. BD*( 1)Al 2 -Cl 4 2.71 0.58 0.036 8. BD ( 1)Al 2 -Br 8 /123. BD*( 1)Al 2 -Cl 6 1.85 0.66 0.032 10. CR ( 2)Al 1 /121. BD*( 1)Al 2 -Cl 3 0.94 4.80 0.062 10. CR ( 2)Al 1 /122. BD*( 1)Al 2 -Cl 4 0.94 4.80 0.062 15. CR ( 2)Al 2 /117. BD*( 1)Al 1 -Cl 3 0.94 4.80 0.062 15. CR ( 2)Al 2 /118. BD*( 1)Al 1 -Cl 4 0.94 4.80 0.062 20. CR ( 2)Cl 3 / 55. RY*( 1)Al 1 0.51 10.45 0.065 20. CR ( 2)Cl 3 / 56. RY*( 2)Al 1 0.73 10.45 0.079 20. CR ( 2)Cl 3 / 64. RY*( 1)Al 2 0.51 10.45 0.065 20. CR ( 2)Cl 3 / 65. RY*( 2)Al 2 0.73 10.45 0.079 25. CR ( 2)Cl 4 / 55. RY*( 1)Al 1 0.51 10.45 0.065 25. CR ( 2)Cl 4 / 56. RY*( 2)Al 1 0.73 10.45 0.079 25. CR ( 2)Cl 4 / 64. RY*( 1)Al 2 0.51 10.45 0.065 25. CR ( 2)Cl 4 / 65. RY*( 2)Al 2 0.73 10.45 0.079 30. CR ( 2)Cl 5 / 55. RY*( 1)Al 1 0.54 10.17 0.067 30. CR ( 2)Cl 5 / 57. RY*( 3)Al 1 2.00 10.15 0.128 30. CR ( 2)Cl 5 / 60. RY*( 6)Al 1 0.63 10.06 0.071 35. CR ( 2)Cl 6 / 64. RY*( 1)Al 2 0.54 10.17 0.067 35. CR ( 2)Cl 6 / 66. RY*( 3)Al 2 2.00 10.15 0.128 35. CR ( 2)Cl 6 / 69. RY*( 6)Al 2 0.63 10.06 0.071 39. LP ( 1)Cl 3 / 55. RY*( 1)Al 1 0.54 1.19 0.023 39. LP ( 1)Cl 3 / 56. RY*( 2)Al 1 1.00 1.20 0.031 39. LP ( 1)Cl 3 / 64. RY*( 1)Al 2 0.54 1.19 0.023 39. LP ( 1)Cl 3 / 65. RY*( 2)Al 2 1.00 1.20 0.031 40. LP ( 2)Cl 3 /119. BD*( 1)Al 1 -Cl 5 2.92 0.51 0.035 40. LP ( 2)Cl 3 /120. BD*( 1)Al 1 -Br 7 3.17 0.51 0.036 40. LP ( 2)Cl 3 /123. BD*( 1)Al 2 -Cl 6 2.92 0.51 0.035 40. LP ( 2)Cl 3 /124. BD*( 1)Al 2 -Br 8 3.17 0.51 0.036 41. LP ( 1)Cl 4 / 55. RY*( 1)Al 1 0.54 1.19 0.023 41. LP ( 1)Cl 4 / 56. RY*( 2)Al 1 1.00 1.20 0.031 41. LP ( 1)Cl 4 / 64. RY*( 1)Al 2 0.54 1.19 0.023 41. LP ( 1)Cl 4 / 65. RY*( 2)Al 2 1.00 1.20 0.031 42. LP ( 2)Cl 4 /119. BD*( 1)Al 1 -Cl 5 2.92 0.51 0.035 42. LP ( 2)Cl 4 /120. BD*( 1)Al 1 -Br 7 3.17 0.51 0.036 42. LP ( 2)Cl 4 /123. BD*( 1)Al 2 -Cl 6 2.92 0.51 0.035 42. LP ( 2)Cl 4 /124. BD*( 1)Al 2 -Br 8 3.17 0.51 0.036 43. LP ( 1)Cl 5 / 55. RY*( 1)Al 1 0.60 1.28 0.025 43. LP ( 1)Cl 5 / 57. RY*( 3)Al 1 2.49 1.26 0.050 43. LP ( 1)Cl 5 / 60. RY*( 6)Al 1 0.88 1.18 0.029 43. LP ( 1)Cl 5 /120. BD*( 1)Al 1 -Br 7 1.23 1.00 0.032 44. LP ( 2)Cl 5 / 55. RY*( 1)Al 1 2.48 0.73 0.038 44. LP ( 2)Cl 5 / 57. RY*( 3)Al 1 0.73 0.72 0.021 44. LP ( 2)Cl 5 /109. RY*( 1)Br 7 0.64 3.75 0.044 44. LP ( 2)Cl 5 /112. RY*( 4)Br 7 0.82 16.42 0.106 44. LP ( 2)Cl 5 /117. BD*( 1)Al 1 -Cl 3 3.14 0.37 0.031 44. LP ( 2)Cl 5 /118. BD*( 1)Al 1 -Cl 4 3.14 0.37 0.031 44. LP ( 2)Cl 5 /120. BD*( 1)Al 1 -Br 7 7.38 0.45 0.052 45. LP ( 3)Cl 5 / 56. RY*( 2)Al 1 1.30 0.73 0.028 45. LP ( 3)Cl 5 / 58. RY*( 4)Al 1 1.91 0.75 0.034 45. LP ( 3)Cl 5 /117. BD*( 1)Al 1 -Cl 3 6.24 0.37 0.044 45. LP ( 3)Cl 5 /118. BD*( 1)Al 1 -Cl 4 6.24 0.37 0.044 46. LP ( 1)Cl 6 / 64. RY*( 1)Al 2 0.60 1.28 0.025 46. LP ( 1)Cl 6 / 66. RY*( 3)Al 2 2.49 1.26 0.050 46. LP ( 1)Cl 6 / 69. RY*( 6)Al 2 0.88 1.18 0.029 46. LP ( 1)Cl 6 /124. BD*( 1)Al 2 -Br 8 1.23 1.00 0.032 47. LP ( 2)Cl 6 / 64. RY*( 1)Al 2 2.48 0.73 0.038 47. LP ( 2)Cl 6 / 66. RY*( 3)Al 2 0.73 0.72 0.021 47. LP ( 2)Cl 6 /113. RY*( 1)Br 8 0.64 3.75 0.044 47. LP ( 2)Cl 6 /116. RY*( 4)Br 8 0.82 16.42 0.106 47. LP ( 2)Cl 6 /121. BD*( 1)Al 2 -Cl 3 3.14 0.37 0.031 47. LP ( 2)Cl 6 /122. BD*( 1)Al 2 -Cl 4 3.14 0.37 0.031 47. LP ( 2)Cl 6 /124. BD*( 1)Al 2 -Br 8 7.38 0.45 0.052 48. LP ( 3)Cl 6 / 65. RY*( 2)Al 2 1.30 0.73 0.028 48. LP ( 3)Cl 6 / 67. RY*( 4)Al 2 1.91 0.75 0.034 48. LP ( 3)Cl 6 /121. BD*( 1)Al 2 -Cl 3 6.24 0.37 0.044 48. LP ( 3)Cl 6 /122. BD*( 1)Al 2 -Cl 4 6.24 0.37 0.044 49. LP ( 1)Br 7 / 55. RY*( 1)Al 1 0.59 1.01 0.022 49. LP ( 1)Br 7 / 57. RY*( 3)Al 1 1.43 1.00 0.034 49. LP ( 1)Br 7 / 59. RY*( 5)Al 1 1.53 0.97 0.034 49. LP ( 1)Br 7 /109. RY*( 1)Br 7 0.65 4.04 0.046 49. LP ( 1)Br 7 /112. RY*( 4)Br 7 0.86 16.70 0.108 49. LP ( 1)Br 7 /119. BD*( 1)Al 1 -Cl 5 0.90 0.73 0.023 50. LP ( 2)Br 7 / 55. RY*( 1)Al 1 1.58 0.70 0.030 50. LP ( 2)Br 7 / 60. RY*( 6)Al 1 0.56 0.60 0.017 50. LP ( 2)Br 7 /117. BD*( 1)Al 1 -Cl 3 2.82 0.34 0.028 50. LP ( 2)Br 7 /118. BD*( 1)Al 1 -Cl 4 2.82 0.34 0.028 50. LP ( 2)Br 7 /119. BD*( 1)Al 1 -Cl 5 6.03 0.42 0.045 51. LP ( 3)Br 7 / 56. RY*( 2)Al 1 0.97 0.70 0.024 51. LP ( 3)Br 7 / 58. RY*( 4)Al 1 1.25 0.71 0.027 51. LP ( 3)Br 7 /117. BD*( 1)Al 1 -Cl 3 5.95 0.34 0.041 51. LP ( 3)Br 7 /118. BD*( 1)Al 1 -Cl 4 5.96 0.34 0.041 52. LP ( 1)Br 8 / 64. RY*( 1)Al 2 0.59 1.01 0.022 52. LP ( 1)Br 8 / 66. RY*( 3)Al 2 1.43 1.00 0.034 52. LP ( 1)Br 8 / 68. RY*( 5)Al 2 1.53 0.97 0.034 52. LP ( 1)Br 8 /113. RY*( 1)Br 8 0.65 4.04 0.046 52. LP ( 1)Br 8 /116. RY*( 4)Br 8 0.86 16.70 0.108 52. LP ( 1)Br 8 /123. BD*( 1)Al 2 -Cl 6 0.90 0.73 0.023 53. LP ( 2)Br 8 / 64. RY*( 1)Al 2 1.58 0.70 0.030 53. LP ( 2)Br 8 / 69. RY*( 6)Al 2 0.56 0.60 0.017 53. LP ( 2)Br 8 /121. BD*( 1)Al 2 -Cl 3 2.82 0.34 0.028 53. LP ( 2)Br 8 /122. BD*( 1)Al 2 -Cl 4 2.82 0.34 0.028 53. LP ( 2)Br 8 /123. BD*( 1)Al 2 -Cl 6 6.03 0.42 0.045 54. LP ( 3)Br 8 / 65. RY*( 2)Al 2 0.97 0.70 0.024 54. LP ( 3)Br 8 / 67. RY*( 4)Al 2 1.25 0.71 0.027 54. LP ( 3)Br 8 /121. BD*( 1)Al 2 -Cl 3 5.96 0.34 0.041 54. LP ( 3)Br 8 /122. BD*( 1)Al 2 -Cl 4 5.95 0.34 0.041 117. BD*( 1)Al 1 -Cl 3 / 55. RY*( 1)Al 1 1.28 0.36 0.068 117. BD*( 1)Al 1 -Cl 3 / 56. RY*( 2)Al 1 3.19 0.37 0.108 117. BD*( 1)Al 1 -Cl 3 / 79. RY*( 7)Cl 3 0.56 0.55 0.060 117. BD*( 1)Al 1 -Cl 3 /119. BD*( 1)Al 1 -Cl 5 1.83 0.08 0.034 117. BD*( 1)Al 1 -Cl 3 /120. BD*( 1)Al 1 -Br 7 2.80 0.09 0.043 118. BD*( 1)Al 1 -Cl 4 / 55. RY*( 1)Al 1 1.28 0.36 0.068 118. BD*( 1)Al 1 -Cl 4 / 56. RY*( 2)Al 1 3.20 0.37 0.109 118. BD*( 1)Al 1 -Cl 4 / 88. RY*( 7)Cl 4 0.56 0.55 0.060 118. BD*( 1)Al 1 -Cl 4 /119. BD*( 1)Al 1 -Cl 5 1.82 0.08 0.034 118. BD*( 1)Al 1 -Cl 4 /120. BD*( 1)Al 1 -Br 7 2.80 0.09 0.043 121. BD*( 1)Al 2 -Cl 3 / 64. RY*( 1)Al 2 1.28 0.36 0.068 121. BD*( 1)Al 2 -Cl 3 / 65. RY*( 2)Al 2 3.20 0.37 0.109 121. BD*( 1)Al 2 -Cl 3 / 79. RY*( 7)Cl 3 0.56 0.55 0.060 121. BD*( 1)Al 2 -Cl 3 /123. BD*( 1)Al 2 -Cl 6 1.82 0.08 0.034 121. BD*( 1)Al 2 -Cl 3 /124. BD*( 1)Al 2 -Br 8 2.80 0.09 0.043 122. BD*( 1)Al 2 -Cl 4 / 64. RY*( 1)Al 2 1.28 0.36 0.068 122. BD*( 1)Al 2 -Cl 4 / 65. RY*( 2)Al 2 3.19 0.37 0.108 122. BD*( 1)Al 2 -Cl 4 / 88. RY*( 7)Cl 4 0.56 0.55 0.060 122. BD*( 1)Al 2 -Cl 4 /123. BD*( 1)Al 2 -Cl 6 1.83 0.08 0.034 122. BD*( 1)Al 2 -Cl 4 /124. BD*( 1)Al 2 -Br 8 2.80 0.09 0.043 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Al2Cl4Br2) 1. BD ( 1)Al 1 -Cl 3 1.96825 -0.67357 118(g),122(v),120(g),119(g) 121(g),124(v),123(v),56(g) 70(v) 2. BD ( 1)Al 1 -Cl 4 1.96824 -0.67354 117(g),121(v),120(g),119(g) 122(g),124(v),123(v),56(g) 70(v) 3. BD ( 1)Al 1 -Cl 5 1.97668 -0.72696 118(g),117(g),120(g),57(g) 4. BD ( 1)Al 1 -Br 7 1.96932 -0.55252 118(g),117(g),119(g) 5. BD ( 1)Al 2 -Cl 3 1.96824 -0.67353 122(g),118(v),124(g),123(g) 117(g),120(v),119(v),65(g) 61(v) 6. BD ( 1)Al 2 -Cl 4 1.96825 -0.67357 121(g),117(v),124(g),123(g) 118(g),120(v),119(v),65(g) 61(v) 7. BD ( 1)Al 2 -Cl 6 1.97668 -0.72696 121(g),122(g),124(g),66(g) 8. BD ( 1)Al 2 -Br 8 1.96932 -0.55252 121(g),122(g),123(g) 9. CR ( 1)Al 1 2.00000 -55.60946 10. CR ( 2)Al 1 1.99943 -4.77056 121(v),122(v) 11. CR ( 3)Al 1 1.99992 -2.80165 12. CR ( 4)Al 1 1.99996 -2.79910 13. CR ( 5)Al 1 1.99991 -2.80333 14. CR ( 1)Al 2 2.00000 -55.60946 15. CR ( 2)Al 2 1.99943 -4.77056 118(v),117(v) 16. CR ( 3)Al 2 1.99992 -2.80165 17. CR ( 4)Al 2 1.99996 -2.79910 18. CR ( 5)Al 2 1.99991 -2.80334 19. CR ( 1)Cl 3 2.00000 -100.72082 20. CR ( 2)Cl 3 1.99979 -10.05945 65(v),56(v),55(v),64(v) 21. CR ( 3)Cl 3 1.99994 -7.28053 22. CR ( 4)Cl 3 1.99999 -7.27666 23. CR ( 5)Cl 3 1.99997 -7.27988 24. CR ( 1)Cl 4 2.00000 -100.72083 25. CR ( 2)Cl 4 1.99979 -10.05945 56(v),65(v),64(v),55(v) 26. CR ( 3)Cl 4 1.99994 -7.28053 27. CR ( 4)Cl 4 1.99999 -7.27667 28. CR ( 5)Cl 4 1.99997 -7.27988 29. CR ( 1)Cl 5 2.00000 -100.87713 30. CR ( 2)Cl 5 1.99977 -9.77927 57(v),60(v),55(v) 31. CR ( 3)Cl 5 1.99997 -7.22294 32. CR ( 4)Cl 5 1.99995 -7.22526 33. CR ( 5)Cl 5 1.99999 -7.22212 34. CR ( 1)Cl 6 2.00000 -100.87713 35. CR ( 2)Cl 6 1.99977 -9.77927 66(v),69(v),64(v) 36. CR ( 3)Cl 6 1.99997 -7.22294 37. CR ( 4)Cl 6 1.99995 -7.22526 38. CR ( 5)Cl 6 1.99999 -7.22212 39. LP ( 1)Cl 3 1.98242 -0.80884 65(v),56(v),55(v),64(v) 40. LP ( 2)Cl 3 1.95288 -0.39718 120(v),124(v),119(v),123(v) 41. LP ( 1)Cl 4 1.98242 -0.80884 56(v),65(v),64(v),55(v) 42. LP ( 2)Cl 4 1.95288 -0.39718 124(v),120(v),123(v),119(v) 43. LP ( 1)Cl 5 1.98351 -0.89062 57(v),120(v),60(v),55(v) 44. LP ( 2)Cl 5 1.93155 -0.34149 120(v),117(v),118(v),55(v) 112(r),57(v),109(r) 45. LP ( 3)Cl 5 1.92439 -0.34355 118(v),117(v),58(v),56(v) 46. LP ( 1)Cl 6 1.98351 -0.89063 66(v),124(v),69(v),64(v) 47. LP ( 2)Cl 6 1.93155 -0.34150 124(v),122(v),121(v),64(v) 116(r),66(v),113(r) 48. LP ( 3)Cl 6 1.92439 -0.34356 121(v),122(v),67(v),65(v) 49. LP ( 1)Br 7 1.97997 -0.62590 59(v),57(v),119(v),112(g) 109(g),55(v) 50. LP ( 2)Br 7 1.92812 -0.31072 119(v),117(v),118(v),55(v) 60(v) 51. LP ( 3)Br 7 1.91963 -0.31203 118(v),117(v),58(v),56(v) 52. LP ( 1)Br 8 1.97997 -0.62590 68(v),66(v),123(v),116(g) 113(g),64(v) 53. LP ( 2)Br 8 1.92812 -0.31072 123(v),122(v),121(v),64(v) 69(v) 54. LP ( 3)Br 8 1.91963 -0.31203 121(v),122(v),67(v),65(v) 55. RY*( 1)Al 1 0.02589 0.38587 56. RY*( 2)Al 1 0.02303 0.39093 57. RY*( 3)Al 1 0.02014 0.37394 58. RY*( 4)Al 1 0.00828 0.40269 59. RY*( 5)Al 1 0.00518 0.34121 60. RY*( 6)Al 1 0.00313 0.28562 61. RY*( 7)Al 1 0.00206 0.20985 62. RY*( 8)Al 1 0.00186 0.36868 63. RY*( 9)Al 1 0.00068 0.19383 64. RY*( 1)Al 2 0.02589 0.38587 65. RY*( 2)Al 2 0.02303 0.39092 66. RY*( 3)Al 2 0.02014 0.37394 67. RY*( 4)Al 2 0.00828 0.40269 68. RY*( 5)Al 2 0.00518 0.34121 69. RY*( 6)Al 2 0.00313 0.28560 70. RY*( 7)Al 2 0.00206 0.20985 71. RY*( 8)Al 2 0.00186 0.36869 72. RY*( 9)Al 2 0.00068 0.19383 73. RY*( 1)Cl 3 0.00039 0.74879 74. RY*( 2)Cl 3 0.00034 0.76690 75. RY*( 3)Cl 3 0.00029 0.81025 76. RY*( 4)Cl 3 0.00026 1.01964 77. RY*( 5)Cl 3 0.00016 0.77006 78. RY*( 6)Cl 3 0.00014 0.66467 79. RY*( 7)Cl 3 0.00015 0.57849 80. RY*( 8)Cl 3 0.00005 0.52496 81. RY*( 9)Cl 3 0.00002 0.76592 82. RY*( 1)Cl 4 0.00039 0.74880 83. RY*( 2)Cl 4 0.00034 0.76689 84. RY*( 3)Cl 4 0.00029 0.81024 85. RY*( 4)Cl 4 0.00026 1.01965 86. RY*( 5)Cl 4 0.00016 0.77005 87. RY*( 6)Cl 4 0.00014 0.66467 88. RY*( 7)Cl 4 0.00015 0.57849 89. RY*( 8)Cl 4 0.00005 0.52497 90. RY*( 9)Cl 4 0.00002 0.76592 91. RY*( 1)Cl 5 0.00027 0.79716 92. RY*( 2)Cl 5 0.00016 0.89120 93. RY*( 3)Cl 5 0.00011 0.64875 94. RY*( 4)Cl 5 0.00012 0.57208 95. RY*( 5)Cl 5 0.00007 0.75469 96. RY*( 6)Cl 5 0.00003 0.73290 97. RY*( 7)Cl 5 0.00001 0.76936 98. RY*( 8)Cl 5 0.00001 0.77460 99. RY*( 9)Cl 5 0.00001 0.84330 100. RY*( 1)Cl 6 0.00027 0.79716 101. RY*( 2)Cl 6 0.00016 0.89120 102. RY*( 3)Cl 6 0.00011 0.64875 103. RY*( 4)Cl 6 0.00012 0.57208 104. RY*( 5)Cl 6 0.00007 0.75468 105. RY*( 6)Cl 6 0.00003 0.73290 106. RY*( 7)Cl 6 0.00001 0.76936 107. RY*( 8)Cl 6 0.00001 0.77460 108. RY*( 9)Cl 6 0.00001 0.84329 109. RY*( 1)Br 7 0.00007 3.41291 110. RY*( 2)Br 7 0.00005 0.72058 111. RY*( 3)Br 7 0.00004 0.55474 112. RY*( 4)Br 7 0.00001 16.07831 113. RY*( 1)Br 8 0.00007 3.41281 114. RY*( 2)Br 8 0.00005 0.72050 115. RY*( 3)Br 8 0.00004 0.55473 116. RY*( 4)Br 8 0.00001 16.07848 117. BD*( 1)Al 1 -Cl 3 0.13483 0.02591 122(v),121(g),118(g),56(g) 120(g),119(g),55(g),79(g) 118. BD*( 1)Al 1 -Cl 4 0.13485 0.02589 122(g),117(g),121(v),56(g) 120(g),119(g),55(g),88(g) 119. BD*( 1)Al 1 -Cl 5 0.07903 0.10877 120. BD*( 1)Al 1 -Br 7 0.07471 0.11260 121. BD*( 1)Al 2 -Cl 3 0.13485 0.02588 117(g),122(g),118(v),65(g) 124(g),123(g),64(g),79(g) 122. BD*( 1)Al 2 -Cl 4 0.13483 0.02591 118(g),117(v),121(g),65(g) 124(g),123(g),64(g),88(g) 123. BD*( 1)Al 2 -Cl 6 0.07903 0.10877 124. BD*( 1)Al 2 -Br 8 0.07471 0.11260 ------------------------------- Total Lewis 162.96713 ( 99.3702%) Valence non-Lewis 0.84684 ( 0.5164%) Rydberg non-Lewis 0.18602 ( 0.1134%) ------------------------------- Total unit 1 164.00000 (100.0000%) Charge unit 1 0.00000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000000022 0.000025220 0.000003148 2 13 0.000002951 0.000025558 -0.000006025 3 17 -0.000005910 -0.000032728 -0.000000834 4 17 0.000003022 -0.000032692 0.000003681 5 17 -0.000004830 0.000002736 -0.000000039 6 17 0.000004753 0.000002684 0.000000070 7 35 0.000010083 0.000004648 -0.000000006 8 35 -0.000010048 0.000004575 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032728 RMS 0.000012662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022788 RMS 0.000012185 Search for a local minimum. Step number 1 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.10141 0.11442 0.11442 0.13516 Eigenvalues --- 0.13516 0.13583 0.13583 0.14729 0.14732 Eigenvalues --- 0.14883 0.15711 0.16094 0.16757 0.18101 Eigenvalues --- 0.25000 0.25734 0.25734 RFO step: Lambda=-2.08869873D-06 EMin= 2.30000508D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00982655 RMS(Int)= 0.00003109 Iteration 2 RMS(Cart)= 0.00003508 RMS(Int)= 0.00000682 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000682 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34270 0.00001 0.00000 0.00004 0.00004 4.34274 R2 4.34284 0.00000 0.00000 0.00000 0.00000 4.34285 R3 3.95678 0.00000 0.00000 0.00000 0.00000 3.95678 R4 4.29844 0.00000 0.00000 0.00001 0.00001 4.29845 R5 4.34289 0.00000 0.00000 -0.00002 -0.00002 4.34288 R6 4.34270 0.00001 0.00000 0.00004 0.00004 4.34274 R7 3.95678 0.00000 0.00000 0.00000 0.00000 3.95678 R8 4.29844 0.00000 0.00000 0.00001 0.00001 4.29845 A1 1.57335 0.00000 0.00000 0.00000 -0.00002 1.57333 A2 1.91754 0.00000 0.00000 0.00000 0.00001 1.91754 A3 1.92874 0.00000 0.00000 0.00002 0.00002 1.92877 A4 1.91750 0.00000 0.00000 0.00000 0.00001 1.91751 A5 1.92871 0.00000 0.00000 0.00002 0.00002 1.92873 A6 2.12050 -0.00001 0.00000 -0.00004 -0.00004 2.12047 A7 1.57333 0.00000 0.00000 0.00000 -0.00001 1.57332 A8 1.91749 0.00000 0.00000 0.00000 0.00001 1.91750 A9 1.92871 0.00000 0.00000 0.00002 0.00002 1.92873 A10 1.91754 0.00000 0.00000 0.00000 0.00001 1.91754 A11 1.92875 0.00000 0.00000 0.00002 0.00002 1.92877 A12 2.12051 -0.00001 0.00000 -0.00004 -0.00004 2.12047 A13 1.56825 0.00000 0.00000 0.00001 -0.00002 1.56823 A14 1.56826 0.00000 0.00000 0.00000 -0.00002 1.56824 D1 -0.00049 0.00002 0.00000 0.00868 0.00868 0.00820 D2 -1.94193 0.00002 0.00000 0.00868 0.00868 -1.93325 D3 1.95469 0.00002 0.00000 0.00871 0.00870 1.96339 D4 0.00049 -0.00002 0.00000 -0.00868 -0.00868 -0.00820 D5 1.94197 -0.00002 0.00000 -0.00868 -0.00868 1.93329 D6 -1.95472 -0.00002 0.00000 -0.00871 -0.00870 -1.96342 D7 0.00049 -0.00002 0.00000 -0.00868 -0.00868 -0.00820 D8 1.94196 -0.00002 0.00000 -0.00868 -0.00868 1.93328 D9 -1.95472 -0.00002 0.00000 -0.00871 -0.00870 -1.96342 D10 -0.00049 0.00002 0.00000 0.00868 0.00868 0.00820 D11 -1.94192 0.00002 0.00000 0.00867 0.00868 -1.93325 D12 1.95469 0.00002 0.00000 0.00871 0.00870 1.96339 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.023005 0.001800 NO RMS Displacement 0.009826 0.001200 NO Predicted change in Energy=-1.044123D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.622925 0.461787 -0.000032 2 13 0 -1.622929 0.461790 0.000034 3 17 0 0.000017 0.452371 -1.627066 4 17 0 -0.000009 0.452368 1.627059 5 17 0 2.619796 2.303094 0.000017 6 17 0 -2.619786 2.303103 -0.000012 7 35 0 2.762837 -1.506613 0.000011 8 35 0 -2.762844 -1.506607 -0.000012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245854 0.000000 3 Cl 2.298077 2.298151 0.000000 4 Cl 2.298136 2.298079 3.254125 0.000000 5 Cl 2.093839 4.625053 3.596640 3.596642 0.000000 6 Cl 4.625045 2.093838 3.596648 3.596639 5.239582 7 Br 2.274643 4.807240 3.757416 3.757420 3.812392 8 Br 4.807238 2.274641 3.757432 3.757419 6.594440 6 7 8 6 Cl 0.000000 7 Br 6.594435 0.000000 8 Br 3.812395 5.525680 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.622925 0.460388 0.000032 2 13 0 1.622929 0.460388 -0.000035 3 17 0 -0.000016 0.450971 1.627066 4 17 0 0.000009 0.450967 -1.627059 5 17 0 -2.619795 2.301695 -0.000018 6 17 0 2.619788 2.301701 0.000012 7 35 0 -2.762838 -1.508012 -0.000011 8 35 0 2.762843 -1.508009 0.000012 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5381819 0.2511702 0.1958189 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 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 825.8932473775 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.49D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\elm111\3rdyearinorganiccomp\Part 2\Isomer 1\elm_isomer_1_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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=31230093. 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) = -2352.41626680 A.U. after 8 cycles NFock= 8 Conv=0.99D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000004125 -0.000018400 0.000002843 2 13 0.000006030 -0.000018183 -0.000004371 3 17 -0.000003620 0.000011877 -0.000000414 4 17 0.000001987 0.000011892 0.000001878 5 17 -0.000002712 0.000003760 -0.000000246 6 17 0.000002538 0.000003852 0.000000290 7 35 0.000005239 0.000002688 -0.000000198 8 35 -0.000005336 0.000002514 0.000000218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018400 RMS 0.000006968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010622 RMS 0.000006176 Search for a local minimum. Step number 2 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.08D-06 DEPred=-1.04D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-02 DXNew= 5.0454D-01 9.0292D-02 Trust test= 1.03D+00 RLast= 3.01D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00223 0.10140 0.11442 0.11442 0.13516 Eigenvalues --- 0.13516 0.13583 0.13583 0.14729 0.14732 Eigenvalues --- 0.14883 0.15711 0.16085 0.16806 0.18101 Eigenvalues --- 0.25003 0.25734 0.25734 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.24152317D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.03194 -0.03194 Iteration 1 RMS(Cart)= 0.00040730 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34274 0.00000 0.00000 0.00001 0.00001 4.34275 R2 4.34285 0.00000 0.00000 -0.00001 -0.00001 4.34284 R3 3.95678 0.00000 0.00000 0.00001 0.00001 3.95679 R4 4.29845 0.00000 0.00000 0.00000 0.00000 4.29845 R5 4.34288 0.00000 0.00000 -0.00002 -0.00002 4.34285 R6 4.34274 0.00000 0.00000 0.00001 0.00001 4.34275 R7 3.95678 0.00000 0.00000 0.00001 0.00001 3.95679 R8 4.29845 0.00000 0.00000 0.00000 0.00000 4.29845 A1 1.57333 0.00000 0.00000 0.00001 0.00001 1.57334 A2 1.91754 -0.00001 0.00000 -0.00006 -0.00006 1.91748 A3 1.92877 0.00001 0.00000 0.00006 0.00006 1.92883 A4 1.91751 -0.00001 0.00000 -0.00006 -0.00006 1.91745 A5 1.92873 0.00001 0.00000 0.00007 0.00007 1.92880 A6 2.12047 0.00000 0.00000 -0.00001 -0.00001 2.12045 A7 1.57332 0.00000 0.00000 0.00001 0.00001 1.57333 A8 1.91750 -0.00001 0.00000 -0.00006 -0.00006 1.91745 A9 1.92873 0.00001 0.00000 0.00007 0.00007 1.92880 A10 1.91754 -0.00001 0.00000 -0.00006 -0.00006 1.91748 A11 1.92877 0.00001 0.00000 0.00006 0.00006 1.92883 A12 2.12047 0.00000 0.00000 -0.00001 -0.00002 2.12046 A13 1.56823 0.00000 0.00000 -0.00001 -0.00001 1.56822 A14 1.56824 0.00000 0.00000 -0.00001 -0.00002 1.56822 D1 0.00820 -0.00001 0.00028 -0.00002 0.00025 0.00845 D2 -1.93325 0.00000 0.00028 0.00004 0.00032 -1.93293 D3 1.96339 0.00001 0.00028 0.00006 0.00034 1.96373 D4 -0.00820 0.00001 -0.00028 0.00002 -0.00025 -0.00845 D5 1.93329 0.00000 -0.00028 -0.00005 -0.00033 1.93296 D6 -1.96342 -0.00001 -0.00028 -0.00006 -0.00034 -1.96376 D7 -0.00820 0.00001 -0.00028 0.00002 -0.00025 -0.00845 D8 1.93328 0.00000 -0.00028 -0.00005 -0.00032 1.93296 D9 -1.96342 -0.00001 -0.00028 -0.00006 -0.00034 -1.96376 D10 0.00820 -0.00001 0.00028 -0.00002 0.00025 0.00845 D11 -1.93325 0.00000 0.00028 0.00004 0.00032 -1.93293 D12 1.96339 0.00001 0.00028 0.00006 0.00034 1.96373 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001031 0.001800 YES RMS Displacement 0.000407 0.001200 YES Predicted change in Energy=-5.099013D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.2981 -DE/DX = 0.0 ! ! R2 R(1,4) 2.2981 -DE/DX = 0.0 ! ! R3 R(1,5) 2.0938 -DE/DX = 0.0 ! ! R4 R(1,7) 2.2746 -DE/DX = 0.0 ! ! R5 R(2,3) 2.2982 -DE/DX = 0.0 ! ! R6 R(2,4) 2.2981 -DE/DX = 0.0 ! ! R7 R(2,6) 2.0938 -DE/DX = 0.0 ! ! R8 R(2,8) 2.2746 -DE/DX = 0.0 ! ! A1 A(3,1,4) 90.1451 -DE/DX = 0.0 ! ! A2 A(3,1,5) 109.8672 -DE/DX = 0.0 ! ! A3 A(3,1,7) 110.5102 -DE/DX = 0.0 ! ! A4 A(4,1,5) 109.865 -DE/DX = 0.0 ! ! A5 A(4,1,7) 110.5082 -DE/DX = 0.0 ! ! A6 A(5,1,7) 121.4938 -DE/DX = 0.0 ! ! A7 A(3,2,4) 90.1446 -DE/DX = 0.0 ! ! A8 A(3,2,6) 109.8648 -DE/DX = 0.0 ! ! A9 A(3,2,8) 110.5083 -DE/DX = 0.0 ! ! A10 A(4,2,6) 109.8671 -DE/DX = 0.0 ! ! A11 A(4,2,8) 110.5103 -DE/DX = 0.0 ! ! A12 A(6,2,8) 121.4941 -DE/DX = 0.0 ! ! A13 A(1,3,2) 89.8531 -DE/DX = 0.0 ! ! A14 A(1,4,2) 89.8534 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) 0.4697 -DE/DX = 0.0 ! ! D2 D(5,1,3,2) -110.7673 -DE/DX = 0.0 ! ! D3 D(7,1,3,2) 112.494 -DE/DX = 0.0 ! ! D4 D(3,1,4,2) -0.4697 -DE/DX = 0.0 ! ! D5 D(5,1,4,2) 110.7693 -DE/DX = 0.0 ! ! D6 D(7,1,4,2) -112.4959 -DE/DX = 0.0 ! ! D7 D(4,2,3,1) -0.4697 -DE/DX = 0.0 ! ! D8 D(6,2,3,1) 110.769 -DE/DX = 0.0 ! ! D9 D(8,2,3,1) -112.4958 -DE/DX = 0.0 ! ! D10 D(3,2,4,1) 0.4697 -DE/DX = 0.0 ! ! D11 D(6,2,4,1) -110.7669 -DE/DX = 0.0 ! ! D12 D(8,2,4,1) 112.4939 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.622925 0.461787 -0.000032 2 13 0 -1.622929 0.461790 0.000034 3 17 0 0.000017 0.452371 -1.627066 4 17 0 -0.000009 0.452368 1.627059 5 17 0 2.619796 2.303094 0.000017 6 17 0 -2.619786 2.303103 -0.000012 7 35 0 2.762837 -1.506613 0.000011 8 35 0 -2.762844 -1.506607 -0.000012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245854 0.000000 3 Cl 2.298077 2.298151 0.000000 4 Cl 2.298136 2.298079 3.254125 0.000000 5 Cl 2.093839 4.625053 3.596640 3.596642 0.000000 6 Cl 4.625045 2.093838 3.596648 3.596639 5.239582 7 Br 2.274643 4.807240 3.757416 3.757420 3.812392 8 Br 4.807238 2.274641 3.757432 3.757419 6.594440 6 7 8 6 Cl 0.000000 7 Br 6.594435 0.000000 8 Br 3.812395 5.525680 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.622925 0.460388 0.000032 2 13 0 1.622929 0.460388 -0.000035 3 17 0 -0.000016 0.450971 1.627066 4 17 0 0.000009 0.450967 -1.627059 5 17 0 -2.619795 2.301695 -0.000018 6 17 0 2.619788 2.301701 0.000012 7 35 0 -2.762838 -1.508012 -0.000011 8 35 0 2.762843 -1.508009 0.000012 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5381819 0.2511702 0.1958189 ********************************************************************** 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 -- -101.59182-101.59180-101.53728-101.53727 -56.16348 Alpha occ. eigenvalues -- -56.16347 -9.52754 -9.52749 -9.47103 -9.47100 Alpha occ. eigenvalues -- -7.28552 -7.28550 -7.28463 -7.28463 -7.28121 Alpha occ. eigenvalues -- -7.28118 -7.23064 -7.23064 -7.22598 -7.22598 Alpha occ. eigenvalues -- -7.22577 -7.22576 -4.25132 -4.25130 -2.80531 Alpha occ. eigenvalues -- -2.80531 -2.80452 -2.80449 -2.80281 -2.80280 Alpha occ. eigenvalues -- -0.91066 -0.88774 -0.83721 -0.83566 -0.78015 Alpha occ. eigenvalues -- -0.77941 -0.51124 -0.50844 -0.46392 -0.43579 Alpha occ. eigenvalues -- -0.42583 -0.41234 -0.41202 -0.40141 -0.38668 Alpha occ. eigenvalues -- -0.37258 -0.35485 -0.35259 -0.35066 -0.34941 Alpha occ. eigenvalues -- -0.32293 -0.32276 -0.31973 -0.31903 Alpha virt. eigenvalues -- -0.06381 -0.04769 -0.03209 0.01409 0.01955 Alpha virt. eigenvalues -- 0.02803 0.03033 0.05132 0.08362 0.11548 Alpha virt. eigenvalues -- 0.13387 0.14618 0.14934 0.17135 0.18199 Alpha virt. eigenvalues -- 0.19674 0.27899 0.32836 0.33001 0.33491 Alpha virt. eigenvalues -- 0.33674 0.34871 0.37523 0.37704 0.37835 Alpha virt. eigenvalues -- 0.40934 0.43201 0.43772 0.47853 0.47932 Alpha virt. eigenvalues -- 0.50571 0.51286 0.52094 0.53704 0.54159 Alpha virt. eigenvalues -- 0.54399 0.55281 0.55282 0.58692 0.61772 Alpha virt. eigenvalues -- 0.61975 0.63112 0.64141 0.65061 0.65088 Alpha virt. eigenvalues -- 0.66704 0.69185 0.74038 0.79899 0.80705 Alpha virt. eigenvalues -- 0.81573 0.84442 0.84529 0.85541 0.85673 Alpha virt. eigenvalues -- 0.85766 0.86036 0.89707 0.95223 0.95324 Alpha virt. eigenvalues -- 0.97359 0.97543 1.05757 1.06512 1.09203 Alpha virt. eigenvalues -- 1.14467 1.25499 1.25845 19.15949 19.51540 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.59182-101.59180-101.53728-101.53727 -56.16348 1 1 Al 1S -0.00001 0.00000 0.00000 0.00000 0.67771 2 2S 0.00005 0.00000 -0.00004 0.00000 0.00747 3 2PX 0.00004 0.00000 -0.00001 0.00001 0.00007 4 2PY 0.00001 0.00000 0.00001 -0.00001 0.00003 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00033 -0.00001 -0.00012 -0.00006 -0.00306 7 3PX -0.00057 -0.00001 -0.00007 0.00013 -0.00051 8 3PY -0.00006 0.00000 0.00018 -0.00023 -0.00025 9 3PZ 0.00001 -0.00031 0.00000 0.00000 0.00000 10 4S -0.00157 -0.00004 0.00256 -0.00136 -0.00018 11 4PX -0.00084 -0.00002 0.00048 0.00010 -0.00037 12 4PY -0.00012 0.00000 0.00124 -0.00079 -0.00017 13 4PZ 0.00001 -0.00061 0.00000 0.00000 0.00000 14 5D 0 -0.00002 0.00000 -0.00001 0.00000 0.00010 15 5D+1 0.00000 -0.00016 0.00000 0.00000 0.00000 16 5D-1 0.00000 -0.00001 0.00000 0.00000 0.00000 17 5D+2 -0.00013 0.00000 0.00002 -0.00001 -0.00010 18 5D-2 0.00002 0.00000 -0.00002 0.00001 0.00011 19 2 Al 1S -0.00001 0.00000 0.00000 0.00000 0.73153 20 2S 0.00005 0.00000 0.00004 -0.00001 0.00806 21 2PX -0.00004 0.00000 -0.00001 -0.00001 -0.00007 22 2PY 0.00001 0.00000 -0.00001 -0.00001 0.00003 23 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 3S -0.00033 -0.00001 0.00011 -0.00007 -0.00326 25 3PX 0.00057 0.00001 -0.00008 -0.00012 0.00050 26 3PY -0.00006 0.00000 -0.00020 -0.00021 -0.00027 27 3PZ 0.00001 -0.00031 0.00000 0.00000 0.00000 28 4S -0.00157 -0.00003 -0.00269 -0.00107 -0.00021 29 4PX 0.00084 0.00002 0.00046 -0.00015 0.00039 30 4PY -0.00012 0.00000 -0.00132 -0.00065 -0.00020 31 4PZ 0.00001 -0.00061 0.00000 0.00000 0.00000 32 5D 0 -0.00002 0.00000 0.00001 0.00000 0.00011 33 5D+1 0.00000 0.00016 0.00000 0.00000 0.00000 34 5D-1 0.00000 -0.00001 0.00000 0.00000 0.00000 35 5D+2 -0.00013 0.00000 -0.00002 -0.00001 -0.00009 36 5D-2 -0.00002 0.00000 -0.00002 -0.00001 -0.00012 37 3 Cl 1S 0.68880 0.72006 -0.00001 -0.00011 -0.00002 38 2S 0.00875 0.00918 0.00000 -0.00002 -0.00008 39 2PX 0.00000 0.00000 0.00002 0.00000 0.00000 40 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 41 2PZ -0.00005 -0.00005 0.00000 0.00001 0.00000 42 3S -0.00394 -0.00372 -0.00001 -0.00018 -0.00088 43 3PX 0.00000 0.00000 -0.00010 0.00001 0.00000 44 3PY -0.00001 0.00000 0.00000 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0.00000 0.00000 0.00059 -0.00003 0.00003 66 4PY 0.00006 0.00000 0.00002 0.00029 0.00010 67 4PZ 0.00109 -0.00052 0.00000 0.00006 0.00118 68 5D 0 0.00005 -0.00003 0.00000 0.00000 0.00011 69 5D+1 0.00000 0.00000 0.00003 0.00000 0.00001 70 5D-1 0.00001 0.00000 0.00000 0.00003 0.00001 71 5D+2 0.00004 -0.00006 0.00000 0.00001 0.00014 72 5D-2 0.00000 0.00000 0.00004 0.00000 0.00000 73 5 Cl 1S 0.00010 0.00000 -0.66458 0.74249 0.00000 74 2S -0.00001 0.00000 -0.00846 0.00946 -0.00004 75 2PX 0.00001 0.00000 -0.00003 0.00004 -0.00001 76 2PY 0.00001 0.00000 0.00004 -0.00004 0.00003 77 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 3S -0.00016 0.00000 0.00356 -0.00380 -0.00022 79 3PX -0.00006 0.00000 0.00011 -0.00013 0.00003 80 3PY -0.00004 0.00000 -0.00014 0.00014 -0.00011 81 3PZ 0.00000 -0.00003 0.00000 0.00000 0.00000 82 4S 0.00046 0.00001 -0.00347 0.00329 0.00084 83 4PX 0.00032 0.00001 -0.00051 0.00047 0.00038 84 4PY 0.00001 0.00000 0.00060 -0.00058 -0.00041 85 4PZ 0.00000 0.00016 0.00000 0.00000 0.00000 86 5D 0 -0.00001 0.00000 0.00002 -0.00003 -0.00009 87 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 88 5D-1 0.00000 -0.00002 0.00000 0.00000 0.00000 89 5D+2 0.00003 0.00000 0.00001 -0.00002 -0.00007 90 5D-2 -0.00002 0.00000 0.00004 -0.00004 -0.00014 91 6 Cl 1S 0.00010 0.00000 0.74248 0.66458 0.00000 92 2S -0.00001 0.00000 0.00945 0.00847 -0.00005 93 2PX -0.00001 0.00000 -0.00003 -0.00003 0.00001 94 2PY 0.00001 0.00000 -0.00005 -0.00004 0.00003 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.00016 0.00000 -0.00396 -0.00339 -0.00025 97 3PX 0.00006 0.00000 0.00012 0.00012 -0.00004 98 3PY -0.00004 0.00000 0.00015 0.00012 -0.00012 99 3PZ 0.00000 -0.00003 0.00000 0.00000 0.00000 100 4S 0.00046 0.00001 0.00381 0.00288 0.00093 101 4PX -0.00032 -0.00001 -0.00056 -0.00041 -0.00041 102 4PY 0.00001 0.00000 -0.00066 -0.00051 -0.00045 103 4PZ 0.00000 0.00016 0.00000 0.00000 0.00000 104 5D 0 -0.00001 0.00000 -0.00002 -0.00003 -0.00010 105 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 106 5D-1 0.00000 -0.00002 0.00000 0.00000 0.00000 107 5D+2 0.00003 0.00000 -0.00001 -0.00001 -0.00008 108 5D-2 0.00002 0.00000 0.00005 0.00003 0.00016 109 7 Br 1S -0.00003 0.00000 -0.00001 -0.00001 -0.00003 110 2S 0.00013 0.00000 0.00007 0.00001 0.00017 111 3PX -0.00005 0.00000 -0.00001 0.00004 0.00002 112 3PY 0.00004 0.00000 0.00003 -0.00004 0.00005 113 3PZ 0.00000 -0.00004 0.00000 0.00000 0.00000 114 4PX 0.00024 0.00001 0.00003 -0.00011 0.00019 115 4PY -0.00007 0.00000 -0.00015 0.00016 0.00020 116 4PZ 0.00000 0.00016 0.00000 0.00000 0.00000 117 8 Br 1S -0.00003 0.00000 0.00001 -0.00001 -0.00003 118 2S 0.00013 0.00000 -0.00006 0.00001 0.00018 119 3PX 0.00005 0.00000 -0.00002 -0.00003 -0.00002 120 3PY 0.00004 0.00000 -0.00004 -0.00004 0.00005 121 3PZ 0.00000 -0.00004 0.00000 0.00000 0.00000 122 4PX -0.00024 -0.00001 0.00004 0.00011 -0.00020 123 4PY -0.00007 0.00000 0.00017 0.00014 0.00022 124 4PZ 0.00000 0.00016 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- 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0.00000 0.00000 0.00000 107 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 108 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 109 7 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 0.00000 0.00000 0.00000 0.00000 111 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 112 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 115 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00001 118 2S 0.00001 0.00000 -0.00009 0.00000 0.00016 119 3PX 0.00000 0.00000 0.00000 0.00000 0.00001 120 3PY 0.00000 0.00000 -0.00002 0.00000 -0.00017 121 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4PX 0.00000 -0.00006 0.00001 0.00000 0.00011 123 4PY -0.00028 -0.00002 -0.00250 0.00000 -0.00146 124 4PZ 0.00000 0.00000 0.00000 -0.00013 0.00000 101 102 103 104 105 101 4PX 0.23220 102 4PY 0.00000 0.15047 103 4PZ 0.00000 0.00000 0.28447 104 5D 0 0.00000 0.00000 0.00000 0.00062 105 5D+1 0.00000 0.00000 0.00000 0.00000 0.00030 106 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 107 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 108 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 109 7 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 0.00000 0.00000 0.00000 0.00000 111 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 112 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 115 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 8 Br 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 118 2S -0.00004 -0.00063 0.00000 0.00000 0.00000 119 3PX -0.00003 0.00002 0.00000 0.00000 0.00000 120 3PY -0.00002 -0.00148 0.00000 0.00000 0.00000 121 3PZ 0.00000 0.00000 -0.00010 0.00000 0.00000 122 4PX -0.00053 0.00017 0.00000 0.00000 0.00000 123 4PY -0.00017 -0.00880 0.00000 0.00001 0.00000 124 4PZ 0.00000 0.00000 -0.00132 0.00000 0.00000 106 107 108 109 110 106 5D-1 0.00089 107 5D+2 0.00000 0.00138 108 5D-2 0.00000 0.00000 0.00167 109 7 Br 1S 0.00000 0.00000 0.00000 0.16370 110 2S 0.00000 0.00000 0.00000 0.31589 1.17547 111 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 112 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 115 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2S 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 121 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 123 4PY 0.00000 0.00002 0.00000 0.00000 0.00000 124 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 3PX 0.55796 112 3PY 0.00000 0.49995 113 3PZ 0.00000 0.00000 0.57947 114 4PX 0.32799 0.00000 0.00000 0.42154 115 4PY 0.00000 0.26287 0.00000 0.00000 0.30558 116 4PZ 0.00000 0.00000 0.36697 0.00000 0.00000 117 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2S 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 121 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4PX 0.00000 0.00000 0.00000 0.00002 0.00000 123 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 124 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 4PZ 0.50414 117 8 Br 1S 0.00000 0.16370 118 2S 0.00000 0.31589 1.17547 119 3PX 0.00000 0.00000 0.00000 0.55796 120 3PY 0.00000 0.00000 0.00000 0.00000 0.49995 121 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4PX 0.00000 0.00000 0.00000 0.32799 0.00000 123 4PY 0.00000 0.00000 0.00000 0.00000 0.26287 124 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 121 3PZ 0.57947 122 4PX 0.00000 0.42154 123 4PY 0.00000 0.00000 0.30558 124 4PZ 0.36697 0.00000 0.00000 0.50414 Gross orbital populations: 1 1 1 Al 1S 1.99969 2 2S 1.99529 3 2PX 1.98722 4 2PY 1.98840 5 2PZ 1.98715 6 3S 0.83696 7 3PX 0.42341 8 3PY 0.52280 9 3PZ 0.33154 10 4S -0.06753 11 4PX 0.08677 12 4PY 0.01153 13 4PZ 0.06870 14 5D 0 0.04076 15 5D+1 0.07780 16 5D-1 0.04668 17 5D+2 0.08282 18 5D-2 0.08693 19 2 Al 1S 1.99969 20 2S 1.99529 21 2PX 1.98722 22 2PY 1.98840 23 2PZ 1.98715 24 3S 0.83696 25 3PX 0.42341 26 3PY 0.52281 27 3PZ 0.33153 28 4S -0.06753 29 4PX 0.08677 30 4PY 0.01153 31 4PZ 0.06870 32 5D 0 0.04076 33 5D+1 0.07780 34 5D-1 0.04668 35 5D+2 0.08282 36 5D-2 0.08693 37 3 Cl 1S 1.99964 38 2S 1.99720 39 2PX 1.99001 40 2PY 1.99194 41 2PZ 1.99077 42 3S 1.41455 43 3PX 1.16858 44 3PY 1.30681 45 3PZ 1.20451 46 4S 0.52856 47 4PX 0.44897 48 4PY 0.62393 49 4PZ 0.47999 50 5D 0 0.00321 51 5D+1 0.00714 52 5D-1 0.00168 53 5D+2 0.00099 54 5D-2 0.00073 55 4 Cl 1S 1.99964 56 2S 1.99720 57 2PX 1.99001 58 2PY 1.99194 59 2PZ 1.99077 60 3S 1.41455 61 3PX 1.16858 62 3PY 1.30681 63 3PZ 1.20451 64 4S 0.52856 65 4PX 0.44897 66 4PY 0.62392 67 4PZ 0.47999 68 5D 0 0.00321 69 5D+1 0.00714 70 5D-1 0.00168 71 5D+2 0.00099 72 5D-2 0.00073 73 5 Cl 1S 1.99965 74 2S 1.99705 75 2PX 1.99118 76 2PY 1.99033 77 2PZ 1.99163 78 3S 1.40944 79 3PX 1.23431 80 3PY 1.15000 81 3PZ 1.25877 82 4S 0.52521 83 4PX 0.55857 84 4PY 0.43231 85 4PZ 0.63517 86 5D 0 0.00176 87 5D+1 0.00056 88 5D-1 0.00159 89 5D+2 0.00309 90 5D-2 0.00440 91 6 Cl 1S 1.99965 92 2S 1.99705 93 2PX 1.99118 94 2PY 1.99033 95 2PZ 1.99163 96 3S 1.40944 97 3PX 1.23431 98 3PY 1.15000 99 3PZ 1.25877 100 4S 0.52521 101 4PX 0.55857 102 4PY 0.43231 103 4PZ 0.63517 104 5D 0 0.00176 105 5D+1 0.00056 106 5D-1 0.00159 107 5D+2 0.00309 108 5D-2 0.00440 109 7 Br 1S 0.48105 110 2S 1.47888 111 3PX 0.93775 112 3PY 0.86349 113 3PZ 0.96790 114 4PX 0.82159 115 4PY 0.68068 116 4PZ 0.91755 117 8 Br 1S 0.48105 118 2S 1.47888 119 3PX 0.93775 120 3PY 0.86349 121 3PZ 0.96790 122 4PX 0.82158 123 4PY 0.68068 124 4PZ 0.91754 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.289948 -0.043749 0.199080 0.199055 0.420058 -0.004526 2 Al -0.043749 11.289947 0.199051 0.199079 -0.004526 0.420059 3 Cl 0.199080 0.199051 16.884124 -0.050097 -0.018400 -0.018400 4 Cl 0.199055 0.199079 -0.050097 16.884117 -0.018400 -0.018400 5 Cl 0.420058 -0.004526 -0.018400 -0.018400 16.823539 0.000022 6 Cl -0.004526 0.420059 -0.018400 -0.018400 0.000022 16.823536 7 Br 0.449387 -0.002328 -0.018078 -0.018078 -0.017291 -0.000003 8 Br -0.002328 0.449387 -0.018077 -0.018078 -0.000003 -0.017291 7 8 1 Al 0.449387 -0.002328 2 Al -0.002328 0.449387 3 Cl -0.018078 -0.018077 4 Cl -0.018078 -0.018078 5 Cl -0.017291 -0.000003 6 Cl -0.000003 -0.017291 7 Br 6.755269 0.000005 8 Br 0.000005 6.755265 Mulliken charges: 1 1 Al 0.493075 2 Al 0.493080 3 Cl -0.159203 4 Cl -0.159197 5 Cl -0.184998 6 Cl -0.184996 7 Br -0.148882 8 Br -0.148879 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.493075 2 Al 0.493080 3 Cl -0.159203 4 Cl -0.159197 5 Cl -0.184998 6 Cl -0.184996 7 Br -0.148882 8 Br -0.148879 Electronic spatial extent (au): = 2830.7620 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.1691 Z= 0.0000 Tot= 0.1691 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.8706 YY= -114.5088 ZZ= -102.9073 XY= 0.0000 XZ= -0.0004 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4417 YY= -3.0799 ZZ= 8.5216 XY= 0.0000 XZ= -0.0004 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0010 YYY= -115.0519 ZZZ= -0.0001 XYY= 0.0004 XXY= -37.8061 XXZ= 0.0000 XZZ= 0.0001 YZZ= -32.7143 YYZ= 0.0000 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3098.9650 YYYY= -1427.4020 ZZZZ= -521.2815 XXXY= -0.0001 XXXZ= -0.0026 YYYX= 0.0001 YYYZ= 0.0002 ZZZX= -0.0012 ZZZY= 0.0002 XXYY= -767.8544 XXZZ= -572.9759 YYZZ= -330.3735 XXYZ= 0.0001 YYXZ= 0.0005 ZZXY= 0.0000 N-N= 8.258932473775D+02 E-N=-7.235212769956D+03 KE= 2.329923199731D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.591817 137.057749 2 O -101.591796 137.060764 3 O -101.537275 137.059798 4 O -101.537265 137.061177 5 O -56.163482 79.221853 6 O -56.163465 79.224074 7 O -9.527543 21.697904 8 O -9.527488 21.705346 9 O -9.471031 21.703522 10 O -9.471004 21.707093 11 O -7.285519 20.529691 12 O -7.285502 20.532896 13 O -7.284634 20.537393 14 O -7.284627 20.540010 15 O -7.281207 20.542561 16 O -7.281177 20.547699 17 O -7.230645 20.535330 18 O -7.230643 20.535463 19 O -7.225984 20.546432 20 O -7.225981 20.546830 21 O -7.225765 20.544806 22 O -7.225764 20.544968 23 O -4.251319 10.834764 24 O -4.251304 10.837974 25 O -2.805307 9.814142 26 O -2.805305 9.814086 27 O -2.804517 9.805596 28 O -2.804485 9.805769 29 O -2.802807 9.804103 30 O -2.802798 9.805601 31 O -0.910661 2.878627 32 O -0.887745 3.150236 33 O -0.837215 3.023398 34 O -0.835660 3.069238 35 O -0.780146 0.527067 36 O -0.779411 0.529983 37 O -0.511238 1.852953 38 O -0.508444 2.054775 39 O -0.463924 2.082194 40 O -0.435786 2.087937 41 O -0.425829 1.650004 42 O -0.412343 2.468198 43 O -0.412020 2.262403 44 O -0.401409 2.256693 45 O -0.386683 1.203796 46 O -0.372578 1.625781 47 O -0.354854 2.097110 48 O -0.352588 2.004544 49 O -0.350658 2.275401 50 O -0.349415 2.028859 51 O -0.322927 0.865837 52 O -0.322764 0.707829 53 O -0.319726 0.823646 54 O -0.319032 0.929701 55 V -0.063810 1.937239 56 V -0.047687 2.316854 57 V -0.032088 1.324213 58 V 0.014092 1.011075 59 V 0.019554 1.457636 60 V 0.028033 1.483802 61 V 0.030335 1.300289 62 V 0.051323 1.099712 63 V 0.083623 1.034608 64 V 0.115481 1.120845 65 V 0.133865 1.297395 66 V 0.146182 1.227105 67 V 0.149343 1.395295 68 V 0.171350 1.520433 69 V 0.181986 1.399179 70 V 0.196741 1.025062 71 V 0.278987 1.486342 72 V 0.328355 1.765259 73 V 0.330014 2.260986 74 V 0.334905 1.638594 75 V 0.336743 1.449272 76 V 0.348714 1.523922 77 V 0.375229 1.347256 78 V 0.377042 1.210624 79 V 0.378350 2.014026 80 V 0.409341 2.089553 81 V 0.432009 1.769246 82 V 0.437720 1.679399 83 V 0.478534 2.227073 84 V 0.479322 2.142725 85 V 0.505714 2.076465 86 V 0.512857 2.157284 87 V 0.520941 2.561204 88 V 0.537041 1.751528 89 V 0.541585 2.454537 90 V 0.543992 2.527195 91 V 0.552805 2.939017 92 V 0.552819 2.335735 93 V 0.586924 1.730236 94 V 0.617721 1.929508 95 V 0.619754 2.070973 96 V 0.631125 2.318330 97 V 0.641407 1.876384 98 V 0.650614 2.181378 99 V 0.650884 3.180989 100 V 0.667038 3.092955 101 V 0.691846 2.786501 102 V 0.740377 2.599984 103 V 0.798987 2.673939 104 V 0.807046 2.638132 105 V 0.815727 2.697752 106 V 0.844418 2.675880 107 V 0.845290 2.634480 108 V 0.855415 2.646605 109 V 0.856729 2.641052 110 V 0.857662 2.625636 111 V 0.860361 2.716397 112 V 0.897068 2.650265 113 V 0.952231 2.677872 114 V 0.953235 2.680637 115 V 0.973592 2.681004 116 V 0.975426 2.742026 117 V 1.057574 3.097718 118 V 1.065125 3.281881 119 V 1.092032 2.864153 120 V 1.144674 2.931119 121 V 1.254994 3.176520 122 V 1.258446 3.167572 123 V 19.159494 4.362161 124 V 19.515403 4.390717 Total kinetic energy from orbitals= 2.329923199731D+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: Isomer 1pop Storage needed: 46708 in NPA, 61958 in NBO ( 268435056 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Al 1 S Cor( 1S) 2.00000 -55.60942 2 Al 1 S Cor( 2S) 1.99944 -4.77020 3 Al 1 S Val( 3S) 0.63383 -0.22830 4 Al 1 S Ryd( 4S) 0.00112 0.18443 5 Al 1 px Cor( 2p) 1.99992 -2.80165 6 Al 1 px Val( 3p) 0.32248 -0.04312 7 Al 1 px Ryd( 4p) 0.00578 0.18292 8 Al 1 py Cor( 2p) 1.99996 -2.79910 9 Al 1 py Val( 3p) 0.35488 -0.00075 10 Al 1 py Ryd( 4p) 0.00946 0.22860 11 Al 1 pz Cor( 2p) 1.99992 -2.80336 12 Al 1 pz Val( 3p) 0.29870 -0.06806 13 Al 1 pz Ryd( 4p) 0.00415 0.14225 14 Al 1 dxy Ryd( 3d) 0.01434 0.50946 15 Al 1 dxz Ryd( 3d) 0.01119 0.50171 16 Al 1 dyz Ryd( 3d) 0.00822 0.40557 17 Al 1 dx2y2 Ryd( 3d) 0.01516 0.47014 18 Al 1 dz2 Ryd( 3d) 0.00509 0.46654 19 Al 2 S Cor( 1S) 2.00000 -55.60943 20 Al 2 S Cor( 2S) 1.99944 -4.77020 21 Al 2 S Val( 3S) 0.63383 -0.22831 22 Al 2 S Ryd( 4S) 0.00112 0.18442 23 Al 2 px Cor( 2p) 1.99992 -2.80165 24 Al 2 px Val( 3p) 0.32248 -0.04312 25 Al 2 px Ryd( 4p) 0.00578 0.18292 26 Al 2 py Cor( 2p) 1.99996 -2.79910 27 Al 2 py Val( 3p) 0.35488 -0.00075 28 Al 2 py Ryd( 4p) 0.00946 0.22860 29 Al 2 pz Cor( 2p) 1.99992 -2.80336 30 Al 2 pz Val( 3p) 0.29870 -0.06806 31 Al 2 pz Ryd( 4p) 0.00415 0.14225 32 Al 2 dxy Ryd( 3d) 0.01434 0.50946 33 Al 2 dxz Ryd( 3d) 0.01119 0.50171 34 Al 2 dyz Ryd( 3d) 0.00822 0.40556 35 Al 2 dx2y2 Ryd( 3d) 0.01516 0.47014 36 Al 2 dz2 Ryd( 3d) 0.00509 0.46653 37 Cl 3 S Cor( 1S) 2.00000 -100.72092 38 Cl 3 S Cor( 2S) 1.99979 -10.05824 39 Cl 3 S Val( 3S) 1.86631 -1.13328 40 Cl 3 S Ryd( 4S) 0.00065 0.70329 41 Cl 3 px Cor( 2p) 1.99994 -7.28055 42 Cl 3 px Val( 3p) 1.76399 -0.41550 43 Cl 3 px Ryd( 4p) 0.00017 0.63861 44 Cl 3 py Cor( 2p) 1.99999 -7.27664 45 Cl 3 py Val( 3p) 1.95179 -0.39687 46 Cl 3 py Ryd( 4p) 0.00011 0.51235 47 Cl 3 pz Cor( 2p) 1.99997 -7.27987 48 Cl 3 pz Val( 3p) 1.84085 -0.42391 49 Cl 3 pz Ryd( 4p) 0.00024 0.52244 50 Cl 3 dxy Ryd( 3d) 0.00028 0.80973 51 Cl 3 dxz Ryd( 3d) 0.00347 0.96159 52 Cl 3 dyz Ryd( 3d) 0.00120 0.80846 53 Cl 3 dx2y2 Ryd( 3d) 0.00048 0.86052 54 Cl 3 dz2 Ryd( 3d) 0.00193 0.83365 55 Cl 4 S Cor( 1S) 2.00000 -100.72092 56 Cl 4 S Cor( 2S) 1.99979 -10.05824 57 Cl 4 S Val( 3S) 1.86630 -1.13328 58 Cl 4 S Ryd( 4S) 0.00065 0.70329 59 Cl 4 px Cor( 2p) 1.99994 -7.28055 60 Cl 4 px Val( 3p) 1.76399 -0.41550 61 Cl 4 px Ryd( 4p) 0.00017 0.63861 62 Cl 4 py Cor( 2p) 1.99999 -7.27664 63 Cl 4 py Val( 3p) 1.95178 -0.39687 64 Cl 4 py Ryd( 4p) 0.00011 0.51235 65 Cl 4 pz Cor( 2p) 1.99997 -7.27988 66 Cl 4 pz Val( 3p) 1.84085 -0.42391 67 Cl 4 pz Ryd( 4p) 0.00024 0.52244 68 Cl 4 dxy Ryd( 3d) 0.00028 0.80973 69 Cl 4 dxz Ryd( 3d) 0.00347 0.96159 70 Cl 4 dyz Ryd( 3d) 0.00120 0.80846 71 Cl 4 dx2y2 Ryd( 3d) 0.00048 0.86052 72 Cl 4 dz2 Ryd( 3d) 0.00193 0.83365 73 Cl 5 S Cor( 1S) 2.00000 -100.87708 74 Cl 5 S Cor( 2S) 1.99977 -9.77819 75 Cl 5 S Val( 3S) 1.88591 -1.09762 76 Cl 5 S Ryd( 4S) 0.00019 0.68463 77 Cl 5 px Cor( 2p) 1.99997 -7.22291 78 Cl 5 px Val( 3p) 1.88600 -0.34911 79 Cl 5 px Ryd( 4p) 0.00043 0.55283 80 Cl 5 py Cor( 2p) 1.99995 -7.22529 81 Cl 5 py Val( 3p) 1.78519 -0.36874 82 Cl 5 py Ryd( 4p) 0.00113 0.49255 83 Cl 5 pz Cor( 2p) 1.99999 -7.22211 84 Cl 5 pz Val( 3p) 1.92293 -0.34334 85 Cl 5 pz Ryd( 4p) 0.00035 0.50877 86 Cl 5 dxy Ryd( 3d) 0.00219 0.97606 87 Cl 5 dxz Ryd( 3d) 0.00032 0.85900 88 Cl 5 dyz Ryd( 3d) 0.00099 0.87884 89 Cl 5 dx2y2 Ryd( 3d) 0.00170 0.92776 90 Cl 5 dz2 Ryd( 3d) 0.00084 0.90610 91 Cl 6 S Cor( 1S) 2.00000 -100.87708 92 Cl 6 S Cor( 2S) 1.99977 -9.77820 93 Cl 6 S Val( 3S) 1.88591 -1.09762 94 Cl 6 S Ryd( 4S) 0.00019 0.68463 95 Cl 6 px Cor( 2p) 1.99997 -7.22291 96 Cl 6 px Val( 3p) 1.88600 -0.34911 97 Cl 6 px Ryd( 4p) 0.00043 0.55283 98 Cl 6 py Cor( 2p) 1.99995 -7.22529 99 Cl 6 py Val( 3p) 1.78519 -0.36874 100 Cl 6 py Ryd( 4p) 0.00113 0.49255 101 Cl 6 pz Cor( 2p) 1.99999 -7.22211 102 Cl 6 pz Val( 3p) 1.92293 -0.34334 103 Cl 6 pz Ryd( 4p) 0.00035 0.50877 104 Cl 6 dxy Ryd( 3d) 0.00219 0.97606 105 Cl 6 dxz Ryd( 3d) 0.00032 0.85899 106 Cl 6 dyz Ryd( 3d) 0.00099 0.87884 107 Cl 6 dx2y2 Ryd( 3d) 0.00170 0.92777 108 Cl 6 dz2 Ryd( 3d) 0.00084 0.90610 109 Br 7 S Val( 4S) 1.89090 -0.71007 110 Br 7 S Ryd( 5S) 0.00002 19.03757 111 Br 7 px Val( 4p) 1.85747 -0.31557 112 Br 7 px Ryd( 5p) 0.00037 0.60674 113 Br 7 py Val( 4p) 1.72808 -0.32579 114 Br 7 py Ryd( 5p) 0.00086 0.56956 115 Br 7 pz Val( 4p) 1.91943 -0.31192 116 Br 7 pz Ryd( 5p) 0.00023 0.55455 117 Br 8 S Val( 4S) 1.89090 -0.71007 118 Br 8 S Ryd( 5S) 0.00002 19.03757 119 Br 8 px Val( 4p) 1.85747 -0.31557 120 Br 8 px Ryd( 5p) 0.00037 0.60674 121 Br 8 py Val( 4p) 1.72808 -0.32579 122 Br 8 py Ryd( 5p) 0.00086 0.56956 123 Br 8 pz Val( 4p) 1.91943 -0.31192 124 Br 8 pz Ryd( 5p) 0.00023 0.55455 [ 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 1.31637 9.99924 1.60988 0.07451 11.68363 Al 2 1.31637 9.99924 1.60988 0.07451 11.68363 Cl 3 -0.43116 9.99969 7.42293 0.00853 17.43116 Cl 4 -0.43115 9.99969 7.42293 0.00853 17.43115 Cl 5 -0.48785 9.99968 7.48004 0.00813 17.48785 Cl 6 -0.48785 9.99968 7.48004 0.00814 17.48785 Br 7 -0.39736 28.00000 7.39589 0.00148 35.39736 Br 8 -0.39736 28.00000 7.39589 0.00148 35.39736 ======================================================================= * Total * 0.00000 115.99721 47.81748 0.18531 164.00000 Natural Population -------------------------------------------------------- Effective Core 56.00000 Core 59.99721 ( 99.9953% of 60) Valence 47.81748 ( 99.6197% of 48) Natural Minimal Basis 163.81469 ( 99.8870% of 164) Natural Rydberg Basis 0.18531 ( 0.1130% of 164) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.63)3p( 0.98)3d( 0.05)4p( 0.02) Al 2 [core]3S( 0.63)3p( 0.98)3d( 0.05)4p( 0.02) Cl 3 [core]3S( 1.87)3p( 5.56)3d( 0.01) Cl 4 [core]3S( 1.87)3p( 5.56)3d( 0.01) Cl 5 [core]3S( 1.89)3p( 5.59)3d( 0.01) Cl 6 [core]3S( 1.89)3p( 5.59)3d( 0.01) Br 7 [core]4S( 1.89)4p( 5.50) Br 8 [core]4S( 1.89)4p( 5.50) 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) 1.90 162.96718 1.03282 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 46.96999 ( 97.854% of 48) ================== ============================ Total Lewis 162.96718 ( 99.370% of 164) ----------------------------------------------------- Valence non-Lewis 0.84681 ( 0.516% of 164) Rydberg non-Lewis 0.18601 ( 0.113% of 164) ================== ============================ Total non-Lewis 1.03282 ( 0.630% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96825) BD ( 1)Al 1 -Cl 3 ( 12.06%) 0.3473*Al 1 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 0.0010 -0.4486 -0.0129 0.0003 -0.5373 -0.0159 0.0000 0.0082 -0.0011 -0.0002 -0.6894 -0.0461 0.0023 -0.1502 0.0037 -0.0874 -0.0446 ( 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 0.7064 0.0006 0.0000 0.0008 0.0000 0.0000 0.5214 -0.0048 0.0000 -0.0310 0.0000 -0.0102 -0.0175 2. (1.96825) BD ( 1)Al 1 -Cl 4 ( 12.06%) 0.3472*Al 1 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 0.0010 -0.4486 -0.0129 0.0003 -0.5373 -0.0159 0.0000 0.0082 -0.0011 0.0002 0.6894 0.0461 0.0023 0.1502 -0.0037 -0.0874 -0.0446 ( 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 0.7064 0.0006 0.0000 0.0008 0.0000 0.0000 -0.5214 0.0048 0.0000 0.0310 0.0000 -0.0102 -0.0175 3. (1.97667) BD ( 1)Al 1 -Cl 5 ( 17.32%) 0.4162*Al 1 s( 29.95%)p 2.25( 67.42%)d 0.09( 2.63%) 0.0000 -0.0001 0.5471 -0.0124 0.0000 -0.4254 -0.0243 0.0000 0.7004 0.0447 0.0000 0.0000 0.0000 -0.1164 0.0000 0.0000 -0.0887 -0.0702 ( 82.68%) 0.9093*Cl 5 s( 28.98%)p 2.44( 70.83%)d 0.01( 0.19%) 0.0000 0.0000 0.5384 -0.0003 0.0000 0.4050 -0.0094 0.0000 -0.7373 0.0236 0.0000 0.0000 0.0000 -0.0319 0.0000 0.0000 -0.0197 -0.0212 4. (1.96934) BD ( 1)Al 1 -Br 7 ( 21.11%) 0.4594*Al 1 s( 29.65%)p 2.29( 67.80%)d 0.09( 2.55%) 0.0000 -0.0001 0.5445 -0.0004 -0.0001 -0.4448 -0.0303 0.0000 -0.6904 -0.0516 0.0000 0.0000 0.0000 0.1198 0.0000 0.0000 -0.0813 -0.0673 ( 78.89%) 0.8882*Br 7 s( 21.65%)p 3.62( 78.35%) 0.4653 0.0010 0.4502 0.0107 0.7617 0.0225 0.0000 0.0000 5. (1.96824) BD ( 1)Al 2 -Cl 3 ( 12.06%) 0.3472*Al 2 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 -0.0010 0.4486 0.0129 0.0003 -0.5373 -0.0159 0.0000 -0.0082 0.0011 0.0002 0.6894 0.0461 0.0023 -0.1502 -0.0037 0.0874 0.0446 ( 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 0.7064 0.0006 0.0000 -0.0008 0.0000 0.0000 -0.5214 0.0048 0.0000 -0.0310 0.0000 0.0102 0.0175 6. (1.96825) BD ( 1)Al 2 -Cl 4 ( 12.06%) 0.3473*Al 2 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 -0.0010 0.4486 0.0129 0.0003 -0.5373 -0.0159 0.0000 -0.0082 0.0011 -0.0002 -0.6894 -0.0461 0.0023 0.1502 0.0037 0.0874 0.0446 ( 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 0.7064 0.0006 0.0000 -0.0008 0.0000 0.0000 0.5214 -0.0048 0.0000 0.0310 0.0000 0.0102 0.0175 7. (1.97667) BD ( 1)Al 2 -Cl 6 ( 17.32%) 0.4162*Al 2 s( 29.95%)p 2.25( 67.42%)d 0.09( 2.63%) 0.0000 -0.0001 0.5471 -0.0124 0.0000 0.4254 0.0243 0.0000 0.7004 0.0447 0.0000 0.0000 0.0000 0.1164 0.0000 0.0000 -0.0887 -0.0702 ( 82.68%) 0.9093*Cl 6 s( 28.98%)p 2.44( 70.83%)d 0.01( 0.19%) 0.0000 0.0000 0.5384 -0.0003 0.0000 -0.4050 0.0094 0.0000 -0.7373 0.0236 0.0000 0.0000 0.0000 0.0319 0.0000 0.0000 -0.0197 -0.0212 8. (1.96934) BD ( 1)Al 2 -Br 8 ( 21.11%) 0.4594*Al 2 s( 29.65%)p 2.29( 67.80%)d 0.09( 2.55%) 0.0000 -0.0001 0.5445 -0.0004 0.0001 0.4448 0.0303 0.0000 -0.6904 -0.0516 0.0000 0.0000 0.0000 -0.1198 0.0000 0.0000 -0.0813 -0.0673 ( 78.89%) 0.8882*Br 8 s( 21.65%)p 3.62( 78.35%) 0.4653 0.0010 -0.4502 -0.0107 0.7617 0.0225 0.0000 0.0000 9. (2.00000) CR ( 1)Al 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99943) CR ( 2)Al 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0010 0.0000 0.0000 0.0010 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. (1.99992) CR ( 3)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99991) CR ( 5)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 14. (2.00000) CR ( 1)Al 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99943) CR ( 2)Al 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0010 0.0000 0.0000 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0001 16. (1.99992) CR ( 3)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 -1.0000 -0.0002 0.0000 0.0000 0.0000 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. (1.99991) CR ( 5)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 19. (2.00000) CR ( 1)Cl 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99979) 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 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99999) 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 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.99999) CR ( 4)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. (1.99997) CR ( 5)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. (2.00000) CR ( 1)Cl 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. (1.99977) CR ( 2)Cl 5 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. (1.99997) CR ( 3)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. (1.99995) CR ( 4)Cl 5 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 33. (1.99999) CR ( 5)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. (2.00000) CR ( 1)Cl 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. (1.99977) CR ( 2)Cl 6 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 36. (1.99997) CR ( 3)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. (1.99995) CR ( 4)Cl 6 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 38. (1.99999) CR ( 5)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. (1.98243) LP ( 1)Cl 3 s( 54.46%)p 0.84( 45.51%)d 0.00( 0.03%) 0.0000 -0.0002 0.7379 -0.0089 0.0000 0.0000 0.0000 0.0000 -0.0085 0.0000 0.0001 0.6745 -0.0037 0.0000 0.0000 0.0002 0.0004 -0.0171 40. (1.95289) LP ( 2)Cl 3 s( 0.01%)p 1.00( 99.94%)d 0.00( 0.05%) 0.0000 0.0000 0.0071 0.0002 0.0000 0.0000 0.0000 -0.0001 0.9997 0.0057 0.0000 0.0049 0.0003 0.0000 0.0000 -0.0231 0.0000 -0.0001 41. (1.98243) LP ( 1)Cl 4 s( 54.46%)p 0.84( 45.51%)d 0.00( 0.03%) 0.0000 -0.0002 0.7379 -0.0089 0.0000 0.0000 0.0000 0.0000 -0.0085 0.0000 -0.0001 -0.6745 0.0037 0.0000 0.0000 -0.0002 0.0004 -0.0171 42. (1.95289) LP ( 2)Cl 4 s( 0.01%)p 1.00( 99.94%)d 0.00( 0.05%) 0.0000 0.0000 0.0071 0.0002 0.0000 0.0000 0.0000 -0.0001 0.9997 0.0057 0.0000 -0.0049 -0.0003 0.0000 0.0000 0.0231 0.0000 -0.0001 43. (1.98351) LP ( 1)Cl 5 s( 70.99%)p 0.41( 28.99%)d 0.00( 0.02%) 0.0000 -0.0004 0.8426 0.0004 -0.0001 -0.2500 0.0033 0.0002 0.4768 -0.0076 0.0000 0.0000 0.0000 0.0095 0.0000 0.0000 0.0061 0.0066 44. (1.93152) LP ( 2)Cl 5 s( 0.01%)p 1.00( 99.93%)d 0.00( 0.06%) 0.0000 0.0000 0.0088 -0.0007 0.0000 -0.8788 -0.0097 0.0000 -0.4763 -0.0051 0.0000 -0.0001 0.0000 0.0128 0.0000 0.0000 -0.0213 0.0004 45. (1.92440) LP ( 3)Cl 5 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0116 0.0000 0.0121 -0.0219 0.0000 0.0000 46. (1.98351) LP ( 1)Cl 6 s( 70.99%)p 0.41( 28.99%)d 0.00( 0.02%) 0.0000 -0.0004 0.8426 0.0004 0.0001 0.2500 -0.0033 0.0002 0.4768 -0.0076 0.0000 0.0000 0.0000 -0.0095 0.0000 0.0000 0.0061 0.0066 47. (1.93152) LP ( 2)Cl 6 s( 0.01%)p 1.00( 99.93%)d 0.00( 0.06%) 0.0000 0.0000 0.0088 -0.0007 0.0000 0.8788 0.0097 0.0000 -0.4763 -0.0051 0.0000 0.0001 0.0000 -0.0128 0.0000 0.0000 -0.0213 0.0004 48. (1.92440) LP ( 3)Cl 6 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0116 0.0000 -0.0121 -0.0219 0.0000 0.0000 49. (1.97997) LP ( 1)Br 7 s( 78.30%)p 0.28( 21.70%) 0.8849 -0.0005 -0.2166 -0.0009 -0.4124 -0.0017 0.0000 0.0000 50. (1.92817) LP ( 2)Br 7 s( 0.04%)p99.99( 99.96%) 0.0207 0.0003 -0.8661 0.0077 0.4993 -0.0043 -0.0001 0.0000 51. (1.91962) LP ( 3)Br 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 1.0000 -0.0099 52. (1.97997) LP ( 1)Br 8 s( 78.30%)p 0.28( 21.70%) 0.8849 -0.0005 0.2166 0.0009 -0.4124 -0.0017 0.0000 0.0000 53. (1.92817) LP ( 2)Br 8 s( 0.04%)p99.99( 99.96%) 0.0207 0.0003 0.8661 -0.0077 0.4993 -0.0043 0.0001 0.0000 54. (1.91962) LP ( 3)Br 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 1.0000 -0.0099 55. (0.02588) RY*( 1)Al 1 s( 0.14%)p99.99( 20.36%)d99.99( 79.50%) 0.0000 0.0000 0.0299 0.0217 0.0000 -0.1988 0.4038 0.0000 -0.0047 0.0315 0.0000 0.0000 0.0001 -0.0516 0.0002 0.0000 0.8417 0.2898 56. (0.02303) RY*( 2)Al 1 s( 0.00%)p 1.00( 19.85%)d 4.04( 80.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.2209 0.3869 0.0000 0.8946 -0.0360 -0.0002 0.0000 57. (0.02014) RY*( 3)Al 1 s( 0.02%)p99.99( 36.65%)d99.99( 63.32%) 0.0000 0.0000 -0.0009 0.0154 0.0000 0.0050 -0.0073 0.0000 -0.1751 0.5795 0.0000 0.0000 0.0000 -0.7932 0.0000 -0.0001 -0.0574 -0.0276 58. (0.00828) RY*( 4)Al 1 s( 0.00%)p 1.00( 1.18%)d83.77( 98.82%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 0.1086 0.0000 -0.0071 0.9941 0.0000 0.0000 59. (0.00518) RY*( 5)Al 1 s( 2.16%)p30.08( 65.02%)d15.18( 32.82%) 0.0000 0.0000 0.0067 0.1469 0.0000 0.0058 0.3328 0.0000 0.0394 0.7334 0.0000 0.0000 0.0000 0.5375 0.0000 0.0000 -0.1829 0.0764 60. (0.00313) RY*( 6)Al 1 s( 4.37%)p10.88( 47.50%)d11.02( 48.13%) 0.0000 0.0000 0.0174 0.2082 0.0000 -0.0020 0.6088 0.0000 -0.0167 -0.3226 0.0000 0.0000 0.0002 -0.2166 -0.0001 0.0000 -0.4618 0.4703 61. (0.00206) RY*( 7)Al 1 s( 0.00%)p 1.00( 83.49%)d 0.20( 16.51%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0001 0.0000 -0.0240 -0.9134 0.0000 0.3932 0.1026 -0.0001 0.0000 62. (0.00186) RY*( 8)Al 1 s( 7.96%)p 3.17( 25.26%)d 8.39( 66.78%) 0.0000 0.0000 -0.0222 0.2813 0.0000 0.0559 0.4828 0.0000 -0.0042 -0.1279 0.0000 0.0000 0.0001 -0.0668 0.0000 0.0000 0.0555 -0.8126 63. (0.00068) RY*( 9)Al 1 s( 85.48%)p 0.14( 12.19%)d 0.03( 2.33%) 0.0000 0.0000 -0.0038 0.9245 0.0000 -0.0338 -0.3470 0.0000 0.0112 -0.0148 0.0000 0.0000 0.0000 -0.0033 0.0000 0.0000 0.0937 0.1206 64. (0.02588) RY*( 1)Al 2 s( 0.14%)p99.99( 20.36%)d99.99( 79.50%) 0.0000 0.0000 0.0299 0.0217 0.0000 0.1988 -0.4038 0.0000 -0.0047 0.0315 0.0000 0.0001 -0.0001 0.0516 0.0002 0.0000 0.8417 0.2897 65. (0.02303) RY*( 2)Al 2 s( 0.00%)p 1.00( 19.85%)d 4.04( 80.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.2209 -0.3868 0.0000 0.8946 0.0360 -0.0002 -0.0001 66. (0.02014) RY*( 3)Al 2 s( 0.02%)p99.99( 36.65%)d99.99( 63.32%) 0.0000 0.0000 -0.0009 0.0154 0.0000 -0.0050 0.0073 0.0000 -0.1751 0.5795 0.0000 0.0000 0.0000 0.7932 0.0000 0.0001 -0.0574 -0.0276 67. (0.00828) RY*( 4)Al 2 s( 0.00%)p 1.00( 1.18%)d83.78( 98.82%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 0.1086 0.0000 0.0071 0.9941 0.0000 0.0000 68. (0.00518) RY*( 5)Al 2 s( 2.16%)p30.08( 65.02%)d15.18( 32.82%) 0.0000 0.0000 0.0067 0.1469 0.0000 -0.0058 -0.3328 0.0000 0.0394 0.7334 0.0000 0.0000 0.0000 -0.5375 0.0000 0.0000 -0.1829 0.0764 69. (0.00313) RY*( 6)Al 2 s( 4.37%)p10.88( 47.51%)d11.02( 48.13%) 0.0000 0.0000 0.0174 0.2082 0.0000 0.0020 -0.6088 0.0000 -0.0167 -0.3226 0.0000 0.0000 -0.0002 0.2166 -0.0001 0.0000 -0.4618 0.4703 70. (0.00206) RY*( 7)Al 2 s( 0.00%)p 1.00( 83.49%)d 0.20( 16.51%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 -0.0001 0.0000 0.0240 0.9134 0.0000 0.3932 -0.1026 -0.0001 0.0000 71. (0.00186) RY*( 8)Al 2 s( 7.96%)p 3.17( 25.25%)d 8.39( 66.79%) 0.0000 0.0000 -0.0222 0.2812 0.0000 -0.0559 -0.4827 0.0000 -0.0042 -0.1279 0.0000 0.0000 -0.0001 0.0668 0.0000 0.0000 0.0555 -0.8126 72. (0.00068) RY*( 9)Al 2 s( 85.48%)p 0.14( 12.19%)d 0.03( 2.33%) 0.0000 0.0000 -0.0038 0.9245 0.0000 0.0338 0.3470 0.0000 0.0112 -0.0148 0.0000 0.0000 0.0000 0.0033 0.0000 0.0000 0.0937 0.1206 73. (0.00039) RY*( 1)Cl 3 s( 0.96%)p10.68( 10.27%)d92.34( 88.77%) 0.0000 0.0000 -0.0006 0.0980 0.0000 0.0000 0.0001 0.0000 0.0007 -0.0465 0.0000 -0.0212 -0.3163 0.0000 0.0000 0.0158 0.4424 -0.8317 74. (0.00034) RY*( 2)Cl 3 s( 77.39%)p 0.22( 16.79%)d 0.08( 5.82%) 0.0000 0.0000 0.0006 0.8797 0.0000 0.0000 0.0000 0.0000 -0.0024 0.0667 0.0000 0.0133 -0.4041 -0.0001 -0.0001 -0.0853 -0.1386 0.1780 75. (0.00029) RY*( 3)Cl 3 s( 0.00%)p 1.00( 2.01%)d48.83( 97.99%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0164 0.1407 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.9153 0.3769 0.0001 0.0000 0.0000 76. (0.00026) RY*( 4)Cl 3 s( 0.00%)p 1.00( 16.22%)d 5.16( 83.78%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0384 -0.4009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2957 0.8662 0.0000 0.0000 0.0000 77. (0.00016) RY*( 5)Cl 3 s( 0.40%)p17.43( 7.06%)d99.99( 92.54%) 0.0000 0.0000 -0.0027 0.0636 0.0000 0.0000 0.0000 0.0000 -0.0214 -0.0579 0.0000 0.0052 0.2583 0.0001 0.0000 -0.9393 0.2076 0.0049 78. (0.00014) RY*( 6)Cl 3 s( 12.44%)p 2.48( 30.85%)d 4.56( 56.71%) 0.0000 0.0000 -0.0087 0.3526 0.0000 0.0000 0.0000 0.0000 0.0072 -0.0141 0.0000 0.0215 0.5548 0.0000 0.0000 0.3229 0.6546 0.1852 79. (0.00015) RY*( 7)Cl 3 s( 0.00%)p 1.00( 81.96%)d 0.22( 18.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0135 0.9052 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2733 0.3251 0.0000 0.0000 0.0000 80. (0.00005) RY*( 8)Cl 3 s( 0.01%)p 1.00( 98.69%)d 0.01( 1.30%) 81. (0.00002) RY*( 9)Cl 3 s( 8.79%)p 4.16( 36.52%)d 6.23( 54.70%) 82. (0.00039) RY*( 1)Cl 4 s( 0.96%)p10.69( 10.26%)d92.44( 88.78%) 0.0000 0.0000 -0.0006 0.0980 0.0000 0.0000 -0.0001 0.0000 0.0007 -0.0465 0.0000 0.0212 0.3163 0.0000 0.0000 -0.0158 0.4424 -0.8317 83. (0.00034) RY*( 2)Cl 4 s( 77.39%)p 0.22( 16.79%)d 0.08( 5.81%) 0.0000 0.0000 0.0006 0.8797 0.0000 0.0000 -0.0001 0.0000 -0.0024 0.0667 0.0000 -0.0133 0.4041 0.0000 0.0000 0.0853 -0.1386 0.1779 84. (0.00029) RY*( 3)Cl 4 s( 0.00%)p 1.00( 2.01%)d48.82( 97.99%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0164 0.1407 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9154 -0.3769 0.0000 0.0000 0.0000 85. (0.00026) RY*( 4)Cl 4 s( 0.00%)p 1.00( 16.22%)d 5.16( 83.78%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0384 0.4009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2957 0.8662 0.0000 0.0000 0.0000 86. (0.00016) RY*( 5)Cl 4 s( 0.40%)p17.43( 7.06%)d99.99( 92.54%) 0.0000 0.0000 -0.0027 0.0636 0.0000 0.0000 0.0000 0.0000 -0.0214 -0.0580 0.0000 -0.0052 -0.2583 -0.0001 0.0000 0.9393 0.2076 0.0049 87. (0.00014) RY*( 6)Cl 4 s( 12.44%)p 2.48( 30.85%)d 4.56( 56.71%) 0.0000 0.0000 -0.0087 0.3526 0.0000 0.0000 0.0000 0.0000 0.0072 -0.0141 0.0000 -0.0215 -0.5548 0.0000 0.0000 -0.3229 0.6546 0.1852 88. (0.00015) RY*( 7)Cl 4 s( 0.00%)p 1.00( 81.96%)d 0.22( 18.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0135 0.9052 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2733 -0.3251 0.0000 0.0000 0.0000 89. (0.00005) RY*( 8)Cl 4 s( 0.01%)p 1.00( 98.69%)d 0.01( 1.30%) 90. (0.00002) RY*( 9)Cl 4 s( 8.79%)p 4.16( 36.52%)d 6.23( 54.70%) 91. (0.00027) RY*( 1)Cl 5 s( 61.15%)p 0.15( 8.88%)d 0.49( 29.96%) 0.0000 0.0000 0.0012 0.7820 0.0000 -0.0111 0.2714 0.0000 -0.0124 -0.1220 0.0000 0.0000 0.0000 -0.3400 0.0000 0.0000 0.4146 0.1103 92. (0.00015) RY*( 2)Cl 5 s( 7.81%)p 2.77( 21.65%)d 9.03( 70.54%) 0.0000 0.0000 -0.0083 0.2793 0.0000 -0.0065 0.3989 0.0000 0.0296 0.2375 0.0000 0.0000 -0.0001 -0.1474 0.0000 -0.0001 -0.7402 -0.3686 93. (0.00011) RY*( 3)Cl 5 s( 0.00%)p 1.00( 46.09%)d 1.17( 53.91%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0105 0.6788 0.0000 -0.3372 0.6522 -0.0001 0.0000 94. (0.00012) RY*( 4)Cl 5 s( 1.21%)p49.30( 59.60%)d32.41( 39.19%) 0.0000 0.0000 0.0099 0.1095 0.0000 0.0288 0.3069 0.0000 -0.0266 -0.7073 0.0000 0.0000 0.0000 0.5310 0.0000 0.0000 -0.2408 0.2278 95. (0.00007) RY*( 5)Cl 5 s( 0.00%)p 1.00( 50.09%)d 1.00( 49.91%) 96. (0.00003) RY*( 6)Cl 5 s( 5.54%)p12.97( 71.79%)d 4.10( 22.67%) 97. (0.00001) RY*( 7)Cl 5 s( 8.00%)p 2.68( 21.43%)d 8.82( 70.57%) 98. (0.00001) RY*( 8)Cl 5 s( 16.31%)p 1.04( 16.88%)d 4.10( 66.80%) 99. (0.00001) RY*( 9)Cl 5 s( 0.00%)p 1.00( 3.88%)d24.77( 96.12%) 100. (0.00027) RY*( 1)Cl 6 s( 61.15%)p 0.15( 8.88%)d 0.49( 29.96%) 0.0000 0.0000 0.0012 0.7820 0.0000 0.0111 -0.2714 0.0000 -0.0124 -0.1220 0.0000 0.0000 0.0000 0.3400 0.0000 0.0000 0.4146 0.1103 101. (0.00015) RY*( 2)Cl 6 s( 7.81%)p 2.77( 21.65%)d 9.03( 70.54%) 0.0000 0.0000 -0.0083 0.2793 0.0000 0.0065 -0.3989 0.0000 0.0296 0.2375 0.0000 0.0000 0.0001 0.1474 0.0000 0.0001 -0.7402 -0.3686 102. (0.00011) RY*( 3)Cl 6 s( 0.00%)p 1.00( 46.09%)d 1.17( 53.91%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0105 0.6788 0.0000 0.3372 0.6522 0.0001 0.0000 103. (0.00012) RY*( 4)Cl 6 s( 1.21%)p49.29( 59.60%)d32.41( 39.19%) 0.0000 0.0000 0.0099 0.1095 0.0000 -0.0288 -0.3068 0.0000 -0.0266 -0.7073 0.0000 0.0000 0.0000 -0.5310 0.0000 0.0000 -0.2408 0.2278 104. (0.00007) RY*( 5)Cl 6 s( 0.00%)p 1.00( 50.09%)d 1.00( 49.91%) 105. (0.00003) RY*( 6)Cl 6 s( 5.54%)p12.97( 71.79%)d 4.10( 22.67%) 106. (0.00001) RY*( 7)Cl 6 s( 8.00%)p 2.68( 21.43%)d 8.82( 70.57%) 107. (0.00001) RY*( 8)Cl 6 s( 16.31%)p 1.04( 16.88%)d 4.10( 66.80%) 108. (0.00001) RY*( 9)Cl 6 s( 0.00%)p 1.00( 3.88%)d24.77( 96.12%) 109. (0.00007) RY*( 1)Br 7 s( 11.93%)p 7.38( 88.07%) 110. (0.00005) RY*( 2)Br 7 s( 2.02%)p48.43( 97.98%) 111. (0.00004) RY*( 3)Br 7 s( 0.00%)p 1.00(100.00%) 112. (0.00001) RY*( 4)Br 7 s( 86.06%)p 0.16( 13.94%) 113. (0.00007) RY*( 1)Br 8 s( 11.93%)p 7.38( 88.07%) 114. (0.00005) RY*( 2)Br 8 s( 2.02%)p48.44( 97.98%) 115. (0.00004) RY*( 3)Br 8 s( 0.00%)p 1.00(100.00%) 116. (0.00001) RY*( 4)Br 8 s( 86.06%)p 0.16( 13.94%) 117. (0.13483) BD*( 1)Al 1 -Cl 3 ( 87.94%) 0.9378*Al 1 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 0.0010 -0.4486 -0.0129 0.0003 -0.5373 -0.0159 0.0000 0.0082 -0.0011 -0.0002 -0.6894 -0.0461 0.0023 -0.1502 0.0037 -0.0874 -0.0446 ( 12.06%) -0.3473*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 0.7064 0.0006 0.0000 0.0008 0.0000 0.0000 0.5214 -0.0048 0.0000 -0.0310 0.0000 -0.0102 -0.0175 118. (0.13484) BD*( 1)Al 1 -Cl 4 ( 87.94%) 0.9378*Al 1 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 0.0010 -0.4486 -0.0129 0.0003 -0.5373 -0.0159 0.0000 0.0082 -0.0011 0.0002 0.6894 0.0461 0.0023 0.1502 -0.0037 -0.0874 -0.0446 ( 12.06%) -0.3472*Cl 4 s( 22.77%)p 3.39( 77.09%)d 0.01( 0.14%) 0.0000 0.0002 -0.4771 -0.0078 0.0000 0.7064 0.0006 0.0000 0.0008 0.0000 0.0000 -0.5214 0.0048 0.0000 0.0310 0.0000 -0.0102 -0.0175 119. (0.07908) BD*( 1)Al 1 -Cl 5 ( 82.68%) 0.9093*Al 1 s( 29.95%)p 2.25( 67.42%)d 0.09( 2.63%) 0.0000 -0.0001 0.5471 -0.0124 0.0000 -0.4254 -0.0243 0.0000 0.7004 0.0447 0.0000 0.0000 0.0000 -0.1164 0.0000 0.0000 -0.0887 -0.0702 ( 17.32%) -0.4162*Cl 5 s( 28.98%)p 2.44( 70.83%)d 0.01( 0.19%) 0.0000 0.0000 0.5384 -0.0003 0.0000 0.4050 -0.0094 0.0000 -0.7373 0.0236 0.0000 0.0000 0.0000 -0.0319 0.0000 0.0000 -0.0197 -0.0212 120. (0.07465) BD*( 1)Al 1 -Br 7 ( 78.89%) 0.8882*Al 1 s( 29.65%)p 2.29( 67.80%)d 0.09( 2.55%) 0.0000 -0.0001 0.5445 -0.0004 -0.0001 -0.4448 -0.0303 0.0000 -0.6904 -0.0516 0.0000 0.0000 0.0000 0.1198 0.0000 0.0000 -0.0813 -0.0673 ( 21.11%) -0.4594*Br 7 s( 21.65%)p 3.62( 78.35%) 0.4653 0.0010 0.4502 0.0107 0.7617 0.0225 0.0000 0.0000 121. (0.13485) BD*( 1)Al 2 -Cl 3 ( 87.94%) 0.9378*Al 2 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 -0.0010 0.4486 0.0129 0.0003 -0.5373 -0.0159 0.0000 -0.0082 0.0011 0.0002 0.6894 0.0461 0.0023 -0.1502 -0.0037 0.0874 0.0446 ( 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 0.7064 0.0006 0.0000 -0.0008 0.0000 0.0000 -0.5214 0.0048 0.0000 -0.0310 0.0000 0.0102 0.0175 122. (0.13483) BD*( 1)Al 2 -Cl 4 ( 87.94%) 0.9378*Al 2 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 -0.0010 0.4486 0.0129 0.0003 -0.5373 -0.0159 0.0000 -0.0082 0.0011 -0.0002 -0.6894 -0.0461 0.0023 0.1502 0.0037 0.0874 0.0446 ( 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 0.7064 0.0006 0.0000 -0.0008 0.0000 0.0000 0.5214 -0.0048 0.0000 0.0310 0.0000 0.0102 0.0175 123. (0.07908) BD*( 1)Al 2 -Cl 6 ( 82.68%) 0.9093*Al 2 s( 29.95%)p 2.25( 67.42%)d 0.09( 2.63%) 0.0000 -0.0001 0.5471 -0.0124 0.0000 0.4254 0.0243 0.0000 0.7004 0.0447 0.0000 0.0000 0.0000 0.1164 0.0000 0.0000 -0.0887 -0.0702 ( 17.32%) -0.4162*Cl 6 s( 28.98%)p 2.44( 70.83%)d 0.01( 0.19%) 0.0000 0.0000 0.5384 -0.0003 0.0000 -0.4050 0.0094 0.0000 -0.7373 0.0236 0.0000 0.0000 0.0000 0.0319 0.0000 0.0000 -0.0197 -0.0212 124. (0.07465) BD*( 1)Al 2 -Br 8 ( 78.89%) 0.8882*Al 2 s( 29.65%)p 2.29( 67.80%)d 0.09( 2.55%) 0.0000 -0.0001 0.5445 -0.0004 0.0001 0.4448 0.0303 0.0000 -0.6904 -0.0516 0.0000 0.0000 0.0000 -0.1198 0.0000 0.0000 -0.0813 -0.0673 ( 21.11%) -0.4594*Br 8 s( 21.65%)p 3.62( 78.35%) 0.4653 0.0010 -0.4502 -0.0107 0.7617 0.0225 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Al 1 -Cl 3 44.9 359.7 36.9 359.3 8.0 126.2 180.1 8.9 2. BD ( 1)Al 1 -Cl 4 135.1 359.7 143.1 359.3 8.0 53.8 180.1 8.9 3. BD ( 1)Al 1 -Cl 5 90.0 118.4 90.0 121.1 2.7 -- -- -- 4. BD ( 1)Al 1 -Br 7 90.0 239.9 90.0 237.4 2.6 -- -- -- 5. BD ( 1)Al 2 -Cl 3 44.9 180.3 36.9 180.7 8.0 126.2 359.9 8.9 6. BD ( 1)Al 2 -Cl 4 135.1 180.3 143.1 180.7 8.0 53.8 359.9 8.9 7. BD ( 1)Al 2 -Cl 6 90.0 61.6 90.0 58.9 2.7 -- -- -- 8. BD ( 1)Al 2 -Br 8 90.0 300.1 90.0 302.6 2.6 -- -- -- 39. LP ( 1)Cl 3 -- -- 0.7 270.1 -- -- -- -- 40. LP ( 2)Cl 3 -- -- 89.7 90.0 -- -- -- -- 41. LP ( 1)Cl 4 -- -- 179.3 269.9 -- -- -- -- 42. LP ( 2)Cl 4 -- -- 90.3 90.0 -- -- -- -- 43. LP ( 1)Cl 5 -- -- 90.0 117.7 -- -- -- -- 44. LP ( 2)Cl 5 -- -- 90.0 208.5 -- -- -- -- 45. LP ( 3)Cl 5 -- -- 0.0 0.0 -- -- -- -- 46. LP ( 1)Cl 6 -- -- 90.0 62.3 -- -- -- -- 47. LP ( 2)Cl 6 -- -- 90.0 331.5 -- -- -- -- 48. LP ( 3)Cl 6 -- -- 0.0 0.0 -- -- -- -- 50. LP ( 2)Br 7 -- -- 90.0 150.0 -- -- -- -- 51. LP ( 3)Br 7 -- -- 0.0 0.0 -- -- -- -- 53. LP ( 2)Br 8 -- -- 90.0 30.0 -- -- -- -- 54. LP ( 3)Br 8 -- -- 0.0 0.0 -- -- -- -- 117. BD*( 1)Al 1 -Cl 3 44.9 359.7 36.9 359.3 8.0 126.2 180.1 8.9 118. BD*( 1)Al 1 -Cl 4 135.1 359.7 143.1 359.3 8.0 53.8 180.1 8.9 121. BD*( 1)Al 2 -Cl 3 44.9 180.3 36.9 180.7 8.0 126.2 359.9 8.9 122. BD*( 1)Al 2 -Cl 4 135.1 180.3 143.1 180.7 8.0 53.8 359.9 8.9 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Al 1 -Cl 3 / 56. RY*( 2)Al 1 0.54 1.06 0.021 1. BD ( 1)Al 1 -Cl 3 / 70. RY*( 7)Al 2 0.53 0.88 0.019 1. BD ( 1)Al 1 -Cl 3 /118. BD*( 1)Al 1 -Cl 4 2.87 0.70 0.041 1. BD ( 1)Al 1 -Cl 3 /119. BD*( 1)Al 1 -Cl 5 1.13 0.78 0.027 1. BD ( 1)Al 1 -Cl 3 /120. BD*( 1)Al 1 -Br 7 1.22 0.79 0.028 1. BD ( 1)Al 1 -Cl 3 /121. BD*( 1)Al 2 -Cl 3 0.89 0.70 0.023 1. BD ( 1)Al 1 -Cl 3 /122. BD*( 1)Al 2 -Cl 4 2.32 0.70 0.037 1. BD ( 1)Al 1 -Cl 3 /123. BD*( 1)Al 2 -Cl 6 0.53 0.78 0.018 1. BD ( 1)Al 1 -Cl 3 /124. BD*( 1)Al 2 -Br 8 0.79 0.79 0.022 2. BD ( 1)Al 1 -Cl 4 / 56. RY*( 2)Al 1 0.54 1.06 0.021 2. BD ( 1)Al 1 -Cl 4 / 70. RY*( 7)Al 2 0.53 0.88 0.019 2. BD ( 1)Al 1 -Cl 4 /117. BD*( 1)Al 1 -Cl 3 2.87 0.70 0.041 2. BD ( 1)Al 1 -Cl 4 /119. BD*( 1)Al 1 -Cl 5 1.13 0.78 0.027 2. BD ( 1)Al 1 -Cl 4 /120. BD*( 1)Al 1 -Br 7 1.22 0.79 0.028 2. BD ( 1)Al 1 -Cl 4 /121. BD*( 1)Al 2 -Cl 3 2.32 0.70 0.037 2. BD ( 1)Al 1 -Cl 4 /122. BD*( 1)Al 2 -Cl 4 0.89 0.70 0.023 2. BD ( 1)Al 1 -Cl 4 /123. BD*( 1)Al 2 -Cl 6 0.53 0.78 0.018 2. BD ( 1)Al 1 -Cl 4 /124. BD*( 1)Al 2 -Br 8 0.79 0.79 0.022 3. BD ( 1)Al 1 -Cl 5 / 57. RY*( 3)Al 1 0.88 1.10 0.028 3. BD ( 1)Al 1 -Cl 5 /117. BD*( 1)Al 1 -Cl 3 1.76 0.75 0.033 3. BD ( 1)Al 1 -Cl 5 /118. BD*( 1)Al 1 -Cl 4 1.76 0.75 0.033 3. BD ( 1)Al 1 -Cl 5 /120. BD*( 1)Al 1 -Br 7 0.92 0.84 0.025 4. BD ( 1)Al 1 -Br 7 /117. BD*( 1)Al 1 -Cl 3 2.71 0.58 0.036 4. BD ( 1)Al 1 -Br 7 /118. BD*( 1)Al 1 -Cl 4 2.71 0.58 0.036 4. BD ( 1)Al 1 -Br 7 /119. BD*( 1)Al 1 -Cl 5 1.85 0.66 0.032 5. BD ( 1)Al 2 -Cl 3 / 61. RY*( 7)Al 1 0.53 0.88 0.019 5. BD ( 1)Al 2 -Cl 3 / 65. RY*( 2)Al 2 0.54 1.06 0.021 5. BD ( 1)Al 2 -Cl 3 /117. BD*( 1)Al 1 -Cl 3 0.89 0.70 0.023 5. BD ( 1)Al 2 -Cl 3 /118. BD*( 1)Al 1 -Cl 4 2.32 0.70 0.037 5. BD ( 1)Al 2 -Cl 3 /119. BD*( 1)Al 1 -Cl 5 0.53 0.78 0.018 5. BD ( 1)Al 2 -Cl 3 /120. BD*( 1)Al 1 -Br 7 0.79 0.79 0.022 5. BD ( 1)Al 2 -Cl 3 /122. BD*( 1)Al 2 -Cl 4 2.87 0.70 0.041 5. BD ( 1)Al 2 -Cl 3 /123. BD*( 1)Al 2 -Cl 6 1.13 0.78 0.027 5. BD ( 1)Al 2 -Cl 3 /124. BD*( 1)Al 2 -Br 8 1.22 0.79 0.028 6. BD ( 1)Al 2 -Cl 4 / 61. RY*( 7)Al 1 0.53 0.88 0.019 6. BD ( 1)Al 2 -Cl 4 / 65. RY*( 2)Al 2 0.54 1.06 0.021 6. BD ( 1)Al 2 -Cl 4 /117. BD*( 1)Al 1 -Cl 3 2.32 0.70 0.037 6. BD ( 1)Al 2 -Cl 4 /118. BD*( 1)Al 1 -Cl 4 0.89 0.70 0.023 6. BD ( 1)Al 2 -Cl 4 /119. BD*( 1)Al 1 -Cl 5 0.53 0.78 0.018 6. BD ( 1)Al 2 -Cl 4 /120. BD*( 1)Al 1 -Br 7 0.79 0.79 0.022 6. BD ( 1)Al 2 -Cl 4 /121. BD*( 1)Al 2 -Cl 3 2.87 0.70 0.041 6. BD ( 1)Al 2 -Cl 4 /123. BD*( 1)Al 2 -Cl 6 1.13 0.78 0.027 6. BD ( 1)Al 2 -Cl 4 /124. BD*( 1)Al 2 -Br 8 1.22 0.79 0.028 7. BD ( 1)Al 2 -Cl 6 / 66. RY*( 3)Al 2 0.88 1.10 0.028 7. BD ( 1)Al 2 -Cl 6 /121. BD*( 1)Al 2 -Cl 3 1.76 0.75 0.033 7. BD ( 1)Al 2 -Cl 6 /122. BD*( 1)Al 2 -Cl 4 1.76 0.75 0.033 7. BD ( 1)Al 2 -Cl 6 /124. BD*( 1)Al 2 -Br 8 0.92 0.84 0.025 8. BD ( 1)Al 2 -Br 8 /121. BD*( 1)Al 2 -Cl 3 2.71 0.58 0.036 8. BD ( 1)Al 2 -Br 8 /122. BD*( 1)Al 2 -Cl 4 2.71 0.58 0.036 8. BD ( 1)Al 2 -Br 8 /123. BD*( 1)Al 2 -Cl 6 1.85 0.66 0.032 10. CR ( 2)Al 1 /121. BD*( 1)Al 2 -Cl 3 0.94 4.80 0.062 10. CR ( 2)Al 1 /122. BD*( 1)Al 2 -Cl 4 0.94 4.80 0.062 15. CR ( 2)Al 2 /117. BD*( 1)Al 1 -Cl 3 0.94 4.80 0.062 15. CR ( 2)Al 2 /118. BD*( 1)Al 1 -Cl 4 0.94 4.80 0.062 20. CR ( 2)Cl 3 / 55. RY*( 1)Al 1 0.51 10.45 0.065 20. CR ( 2)Cl 3 / 56. RY*( 2)Al 1 0.73 10.45 0.079 20. CR ( 2)Cl 3 / 64. RY*( 1)Al 2 0.51 10.45 0.065 20. CR ( 2)Cl 3 / 65. RY*( 2)Al 2 0.73 10.45 0.079 25. CR ( 2)Cl 4 / 55. RY*( 1)Al 1 0.51 10.45 0.065 25. CR ( 2)Cl 4 / 56. RY*( 2)Al 1 0.73 10.45 0.079 25. CR ( 2)Cl 4 / 64. RY*( 1)Al 2 0.51 10.45 0.065 25. CR ( 2)Cl 4 / 65. RY*( 2)Al 2 0.73 10.45 0.079 30. CR ( 2)Cl 5 / 55. RY*( 1)Al 1 0.55 10.17 0.067 30. CR ( 2)Cl 5 / 57. RY*( 3)Al 1 1.99 10.15 0.128 30. CR ( 2)Cl 5 / 60. RY*( 6)Al 1 0.63 10.06 0.071 35. CR ( 2)Cl 6 / 64. RY*( 1)Al 2 0.55 10.17 0.067 35. CR ( 2)Cl 6 / 66. RY*( 3)Al 2 1.99 10.15 0.128 35. CR ( 2)Cl 6 / 69. RY*( 6)Al 2 0.63 10.06 0.071 39. LP ( 1)Cl 3 / 55. RY*( 1)Al 1 0.54 1.19 0.023 39. LP ( 1)Cl 3 / 56. RY*( 2)Al 1 1.00 1.20 0.031 39. LP ( 1)Cl 3 / 64. RY*( 1)Al 2 0.53 1.19 0.023 39. LP ( 1)Cl 3 / 65. RY*( 2)Al 2 1.00 1.20 0.031 40. LP ( 2)Cl 3 /119. BD*( 1)Al 1 -Cl 5 2.95 0.51 0.035 40. LP ( 2)Cl 3 /120. BD*( 1)Al 1 -Br 7 3.14 0.51 0.036 40. LP ( 2)Cl 3 /123. BD*( 1)Al 2 -Cl 6 2.95 0.51 0.035 40. LP ( 2)Cl 3 /124. BD*( 1)Al 2 -Br 8 3.14 0.51 0.036 41. LP ( 1)Cl 4 / 55. RY*( 1)Al 1 0.54 1.19 0.023 41. LP ( 1)Cl 4 / 56. RY*( 2)Al 1 1.00 1.20 0.031 41. LP ( 1)Cl 4 / 64. RY*( 1)Al 2 0.54 1.19 0.023 41. LP ( 1)Cl 4 / 65. RY*( 2)Al 2 1.00 1.20 0.031 42. LP ( 2)Cl 4 /119. BD*( 1)Al 1 -Cl 5 2.95 0.51 0.035 42. LP ( 2)Cl 4 /120. BD*( 1)Al 1 -Br 7 3.14 0.51 0.036 42. LP ( 2)Cl 4 /123. BD*( 1)Al 2 -Cl 6 2.95 0.51 0.035 42. LP ( 2)Cl 4 /124. BD*( 1)Al 2 -Br 8 3.14 0.51 0.036 43. LP ( 1)Cl 5 / 55. RY*( 1)Al 1 0.61 1.28 0.025 43. LP ( 1)Cl 5 / 57. RY*( 3)Al 1 2.48 1.26 0.050 43. LP ( 1)Cl 5 / 60. RY*( 6)Al 1 0.87 1.18 0.029 43. LP ( 1)Cl 5 /120. BD*( 1)Al 1 -Br 7 1.22 1.00 0.032 44. LP ( 2)Cl 5 / 55. RY*( 1)Al 1 2.47 0.73 0.038 44. LP ( 2)Cl 5 / 57. RY*( 3)Al 1 0.74 0.72 0.021 44. LP ( 2)Cl 5 /109. RY*( 1)Br 7 0.64 3.73 0.044 44. LP ( 2)Cl 5 /112. RY*( 4)Br 7 0.82 16.45 0.106 44. LP ( 2)Cl 5 /117. BD*( 1)Al 1 -Cl 3 3.14 0.37 0.031 44. LP ( 2)Cl 5 /118. BD*( 1)Al 1 -Cl 4 3.14 0.37 0.031 44. LP ( 2)Cl 5 /120. BD*( 1)Al 1 -Br 7 7.38 0.45 0.052 45. LP ( 3)Cl 5 / 56. RY*( 2)Al 1 1.30 0.73 0.028 45. LP ( 3)Cl 5 / 58. RY*( 4)Al 1 1.91 0.75 0.034 45. LP ( 3)Cl 5 /117. BD*( 1)Al 1 -Cl 3 6.24 0.37 0.044 45. LP ( 3)Cl 5 /118. BD*( 1)Al 1 -Cl 4 6.24 0.37 0.044 46. LP ( 1)Cl 6 / 64. RY*( 1)Al 2 0.61 1.28 0.025 46. LP ( 1)Cl 6 / 66. RY*( 3)Al 2 2.48 1.26 0.050 46. LP ( 1)Cl 6 / 69. RY*( 6)Al 2 0.87 1.18 0.029 46. LP ( 1)Cl 6 /124. BD*( 1)Al 2 -Br 8 1.22 1.00 0.032 47. LP ( 2)Cl 6 / 64. RY*( 1)Al 2 2.47 0.73 0.038 47. LP ( 2)Cl 6 / 66. RY*( 3)Al 2 0.74 0.72 0.021 47. LP ( 2)Cl 6 /113. RY*( 1)Br 8 0.64 3.73 0.044 47. LP ( 2)Cl 6 /116. RY*( 4)Br 8 0.82 16.45 0.106 47. LP ( 2)Cl 6 /121. BD*( 1)Al 2 -Cl 3 3.14 0.37 0.031 47. LP ( 2)Cl 6 /122. BD*( 1)Al 2 -Cl 4 3.14 0.37 0.031 47. LP ( 2)Cl 6 /124. BD*( 1)Al 2 -Br 8 7.38 0.45 0.052 48. LP ( 3)Cl 6 / 65. RY*( 2)Al 2 1.30 0.73 0.028 48. LP ( 3)Cl 6 / 67. RY*( 4)Al 2 1.91 0.75 0.034 48. LP ( 3)Cl 6 /121. BD*( 1)Al 2 -Cl 3 6.24 0.37 0.044 48. LP ( 3)Cl 6 /122. BD*( 1)Al 2 -Cl 4 6.24 0.37 0.044 49. LP ( 1)Br 7 / 55. RY*( 1)Al 1 0.58 1.01 0.022 49. LP ( 1)Br 7 / 57. RY*( 3)Al 1 1.43 1.00 0.034 49. LP ( 1)Br 7 / 59. RY*( 5)Al 1 1.53 0.97 0.034 49. LP ( 1)Br 7 /109. RY*( 1)Br 7 0.65 4.02 0.046 49. LP ( 1)Br 7 /112. RY*( 4)Br 7 0.86 16.74 0.108 49. LP ( 1)Br 7 /119. BD*( 1)Al 1 -Cl 5 0.90 0.73 0.023 50. LP ( 2)Br 7 / 55. RY*( 1)Al 1 1.58 0.70 0.030 50. LP ( 2)Br 7 / 60. RY*( 6)Al 1 0.56 0.60 0.017 50. LP ( 2)Br 7 /117. BD*( 1)Al 1 -Cl 3 2.82 0.34 0.028 50. LP ( 2)Br 7 /118. BD*( 1)Al 1 -Cl 4 2.82 0.34 0.028 50. LP ( 2)Br 7 /119. BD*( 1)Al 1 -Cl 5 6.03 0.42 0.045 51. LP ( 3)Br 7 / 56. RY*( 2)Al 1 0.97 0.70 0.024 51. LP ( 3)Br 7 / 58. RY*( 4)Al 1 1.25 0.71 0.027 51. LP ( 3)Br 7 /117. BD*( 1)Al 1 -Cl 3 5.95 0.34 0.041 51. LP ( 3)Br 7 /118. BD*( 1)Al 1 -Cl 4 5.96 0.34 0.041 52. LP ( 1)Br 8 / 64. RY*( 1)Al 2 0.58 1.01 0.022 52. LP ( 1)Br 8 / 66. RY*( 3)Al 2 1.43 1.00 0.034 52. LP ( 1)Br 8 / 68. RY*( 5)Al 2 1.53 0.97 0.034 52. LP ( 1)Br 8 /113. RY*( 1)Br 8 0.65 4.02 0.046 52. LP ( 1)Br 8 /116. RY*( 4)Br 8 0.86 16.74 0.108 52. LP ( 1)Br 8 /123. BD*( 1)Al 2 -Cl 6 0.90 0.73 0.023 53. LP ( 2)Br 8 / 64. RY*( 1)Al 2 1.58 0.70 0.030 53. LP ( 2)Br 8 / 69. RY*( 6)Al 2 0.56 0.60 0.017 53. LP ( 2)Br 8 /121. BD*( 1)Al 2 -Cl 3 2.82 0.34 0.028 53. LP ( 2)Br 8 /122. BD*( 1)Al 2 -Cl 4 2.82 0.34 0.028 53. LP ( 2)Br 8 /123. BD*( 1)Al 2 -Cl 6 6.03 0.42 0.045 54. LP ( 3)Br 8 / 65. RY*( 2)Al 2 0.97 0.70 0.024 54. LP ( 3)Br 8 / 67. RY*( 4)Al 2 1.25 0.71 0.027 54. LP ( 3)Br 8 /121. BD*( 1)Al 2 -Cl 3 5.96 0.34 0.041 54. LP ( 3)Br 8 /122. BD*( 1)Al 2 -Cl 4 5.95 0.34 0.041 117. BD*( 1)Al 1 -Cl 3 / 55. RY*( 1)Al 1 1.28 0.36 0.068 117. BD*( 1)Al 1 -Cl 3 / 56. RY*( 2)Al 1 3.19 0.37 0.108 117. BD*( 1)Al 1 -Cl 3 / 79. RY*( 7)Cl 3 0.56 0.55 0.060 117. BD*( 1)Al 1 -Cl 3 /119. BD*( 1)Al 1 -Cl 5 1.83 0.08 0.034 117. BD*( 1)Al 1 -Cl 3 /120. BD*( 1)Al 1 -Br 7 2.79 0.09 0.043 118. BD*( 1)Al 1 -Cl 4 / 55. RY*( 1)Al 1 1.28 0.36 0.068 118. BD*( 1)Al 1 -Cl 4 / 56. RY*( 2)Al 1 3.20 0.37 0.109 118. BD*( 1)Al 1 -Cl 4 / 88. RY*( 7)Cl 4 0.56 0.55 0.060 118. BD*( 1)Al 1 -Cl 4 /119. BD*( 1)Al 1 -Cl 5 1.83 0.08 0.034 118. BD*( 1)Al 1 -Cl 4 /120. BD*( 1)Al 1 -Br 7 2.79 0.09 0.043 121. BD*( 1)Al 2 -Cl 3 / 64. RY*( 1)Al 2 1.28 0.36 0.068 121. BD*( 1)Al 2 -Cl 3 / 65. RY*( 2)Al 2 3.20 0.37 0.109 121. BD*( 1)Al 2 -Cl 3 / 79. RY*( 7)Cl 3 0.56 0.55 0.060 121. BD*( 1)Al 2 -Cl 3 /123. BD*( 1)Al 2 -Cl 6 1.83 0.08 0.034 121. BD*( 1)Al 2 -Cl 3 /124. BD*( 1)Al 2 -Br 8 2.79 0.09 0.043 122. BD*( 1)Al 2 -Cl 4 / 64. RY*( 1)Al 2 1.28 0.36 0.068 122. BD*( 1)Al 2 -Cl 4 / 65. RY*( 2)Al 2 3.19 0.37 0.108 122. BD*( 1)Al 2 -Cl 4 / 88. RY*( 7)Cl 4 0.56 0.55 0.060 122. BD*( 1)Al 2 -Cl 4 /123. BD*( 1)Al 2 -Cl 6 1.83 0.08 0.034 122. BD*( 1)Al 2 -Cl 4 /124. BD*( 1)Al 2 -Br 8 2.79 0.09 0.043 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Al2Cl4Br2) 1. BD ( 1)Al 1 -Cl 3 1.96825 -0.67357 118(g),122(v),120(g),119(g) 121(g),124(v),56(g),123(v) 70(v) 2. BD ( 1)Al 1 -Cl 4 1.96825 -0.67355 117(g),121(v),120(g),119(g) 122(g),124(v),56(g),123(v) 70(v) 3. BD ( 1)Al 1 -Cl 5 1.97667 -0.72690 118(g),117(g),120(g),57(g) 4. BD ( 1)Al 1 -Br 7 1.96934 -0.55255 118(g),117(g),119(g) 5. BD ( 1)Al 2 -Cl 3 1.96824 -0.67354 122(g),118(v),124(g),123(g) 117(g),120(v),65(g),119(v) 61(v) 6. BD ( 1)Al 2 -Cl 4 1.96825 -0.67357 121(g),117(v),124(g),123(g) 118(g),120(v),65(g),119(v) 61(v) 7. BD ( 1)Al 2 -Cl 6 1.97667 -0.72691 121(g),122(g),124(g),66(g) 8. BD ( 1)Al 2 -Br 8 1.96934 -0.55255 121(g),122(g),123(g) 9. CR ( 1)Al 1 2.00000 -55.60943 10. CR ( 2)Al 1 1.99943 -4.77060 121(v),122(v) 11. CR ( 3)Al 1 1.99992 -2.80166 12. CR ( 4)Al 1 1.99996 -2.79910 13. CR ( 5)Al 1 1.99991 -2.80334 14. CR ( 1)Al 2 2.00000 -55.60943 15. CR ( 2)Al 2 1.99943 -4.77060 118(v),117(v) 16. CR ( 3)Al 2 1.99992 -2.80166 17. CR ( 4)Al 2 1.99996 -2.79910 18. CR ( 5)Al 2 1.99991 -2.80334 19. CR ( 1)Cl 3 2.00000 -100.72095 20. CR ( 2)Cl 3 1.99979 -10.05934 65(v),56(v),55(v),64(v) 21. CR ( 3)Cl 3 1.99994 -7.28053 22. CR ( 4)Cl 3 1.99999 -7.27667 23. CR ( 5)Cl 3 1.99997 -7.27988 24. CR ( 1)Cl 4 2.00000 -100.72095 25. CR ( 2)Cl 4 1.99979 -10.05934 56(v),65(v),64(v),55(v) 26. CR ( 3)Cl 4 1.99994 -7.28053 27. CR ( 4)Cl 4 1.99999 -7.27667 28. CR ( 5)Cl 4 1.99997 -7.27988 29. CR ( 1)Cl 5 2.00000 -100.87711 30. CR ( 2)Cl 5 1.99977 -9.77928 57(v),60(v),55(v) 31. CR ( 3)Cl 5 1.99997 -7.22291 32. CR ( 4)Cl 5 1.99995 -7.22527 33. CR ( 5)Cl 5 1.99999 -7.22211 34. CR ( 1)Cl 6 2.00000 -100.87711 35. CR ( 2)Cl 6 1.99977 -9.77928 66(v),69(v),64(v) 36. CR ( 3)Cl 6 1.99997 -7.22291 37. CR ( 4)Cl 6 1.99995 -7.22527 38. CR ( 5)Cl 6 1.99999 -7.22211 39. LP ( 1)Cl 3 1.98243 -0.80885 65(v),56(v),55(v),64(v) 40. LP ( 2)Cl 3 1.95289 -0.39716 120(v),124(v),119(v),123(v) 41. LP ( 1)Cl 4 1.98243 -0.80885 56(v),65(v),64(v),55(v) 42. LP ( 2)Cl 4 1.95289 -0.39716 124(v),120(v),123(v),119(v) 43. LP ( 1)Cl 5 1.98351 -0.89063 57(v),120(v),60(v),55(v) 44. LP ( 2)Cl 5 1.93152 -0.34148 120(v),117(v),118(v),55(v) 112(r),57(v),109(r) 45. LP ( 3)Cl 5 1.92440 -0.34354 118(v),117(v),58(v),56(v) 46. LP ( 1)Cl 6 1.98351 -0.89064 66(v),124(v),69(v),64(v) 47. LP ( 2)Cl 6 1.93152 -0.34148 124(v),122(v),121(v),64(v) 116(r),66(v),113(r) 48. LP ( 3)Cl 6 1.92440 -0.34354 121(v),122(v),67(v),65(v) 49. LP ( 1)Br 7 1.97997 -0.62591 59(v),57(v),119(v),112(g) 109(g),55(v) 50. LP ( 2)Br 7 1.92817 -0.31074 119(v),117(v),118(v),55(v) 60(v) 51. LP ( 3)Br 7 1.91962 -0.31205 118(v),117(v),58(v),56(v) 52. LP ( 1)Br 8 1.97997 -0.62591 68(v),66(v),123(v),116(g) 113(g),64(v) 53. LP ( 2)Br 8 1.92817 -0.31074 123(v),122(v),121(v),64(v) 69(v) 54. LP ( 3)Br 8 1.91962 -0.31205 121(v),122(v),67(v),65(v) 55. RY*( 1)Al 1 0.02588 0.38603 56. RY*( 2)Al 1 0.02303 0.39093 57. RY*( 3)Al 1 0.02014 0.37381 58. RY*( 4)Al 1 0.00828 0.40271 59. RY*( 5)Al 1 0.00518 0.34115 60. RY*( 6)Al 1 0.00313 0.28571 61. RY*( 7)Al 1 0.00206 0.20983 62. RY*( 8)Al 1 0.00186 0.36861 63. RY*( 9)Al 1 0.00068 0.19360 64. RY*( 1)Al 2 0.02588 0.38603 65. RY*( 2)Al 2 0.02303 0.39093 66. RY*( 3)Al 2 0.02014 0.37381 67. RY*( 4)Al 2 0.00828 0.40270 68. RY*( 5)Al 2 0.00518 0.34115 69. RY*( 6)Al 2 0.00313 0.28570 70. RY*( 7)Al 2 0.00206 0.20983 71. RY*( 8)Al 2 0.00186 0.36861 72. RY*( 9)Al 2 0.00068 0.19360 73. RY*( 1)Cl 3 0.00039 0.74938 74. RY*( 2)Cl 3 0.00034 0.76579 75. RY*( 3)Cl 3 0.00029 0.80939 76. RY*( 4)Cl 3 0.00026 1.02115 77. RY*( 5)Cl 3 0.00016 0.77219 78. RY*( 6)Cl 3 0.00014 0.66279 79. RY*( 7)Cl 3 0.00015 0.57778 80. RY*( 8)Cl 3 0.00005 0.52523 81. RY*( 9)Cl 3 0.00002 0.76590 82. RY*( 1)Cl 4 0.00039 0.74939 83. RY*( 2)Cl 4 0.00034 0.76579 84. RY*( 3)Cl 4 0.00029 0.80939 85. RY*( 4)Cl 4 0.00026 1.02115 86. RY*( 5)Cl 4 0.00016 0.77219 87. RY*( 6)Cl 4 0.00014 0.66279 88. RY*( 7)Cl 4 0.00015 0.57778 89. RY*( 8)Cl 4 0.00005 0.52524 90. RY*( 9)Cl 4 0.00002 0.76590 91. RY*( 1)Cl 5 0.00027 0.79712 92. RY*( 2)Cl 5 0.00015 0.89281 93. RY*( 3)Cl 5 0.00011 0.64749 94. RY*( 4)Cl 5 0.00012 0.57188 95. RY*( 5)Cl 5 0.00007 0.75586 96. RY*( 6)Cl 5 0.00003 0.72936 97. RY*( 7)Cl 5 0.00001 0.77243 98. RY*( 8)Cl 5 0.00001 0.77373 99. RY*( 9)Cl 5 0.00001 0.84345 100. RY*( 1)Cl 6 0.00027 0.79712 101. RY*( 2)Cl 6 0.00015 0.89282 102. RY*( 3)Cl 6 0.00011 0.64749 103. RY*( 4)Cl 6 0.00012 0.57188 104. RY*( 5)Cl 6 0.00007 0.75586 105. RY*( 6)Cl 6 0.00003 0.72935 106. RY*( 7)Cl 6 0.00001 0.77243 107. RY*( 8)Cl 6 0.00001 0.77373 108. RY*( 9)Cl 6 0.00001 0.84345 109. RY*( 1)Br 7 0.00007 3.39291 110. RY*( 2)Br 7 0.00005 0.70637 111. RY*( 3)Br 7 0.00004 0.55469 112. RY*( 4)Br 7 0.00001 16.11156 113. RY*( 1)Br 8 0.00007 3.39285 114. RY*( 2)Br 8 0.00005 0.70633 115. RY*( 3)Br 8 0.00004 0.55469 116. RY*( 4)Br 8 0.00001 16.11165 117. BD*( 1)Al 1 -Cl 3 0.13483 0.02590 122(v),121(g),118(g),56(g) 120(g),119(g),55(g),79(g) 118. BD*( 1)Al 1 -Cl 4 0.13484 0.02589 122(g),117(g),121(v),56(g) 120(g),119(g),55(g),88(g) 119. BD*( 1)Al 1 -Cl 5 0.07908 0.10878 120. BD*( 1)Al 1 -Br 7 0.07465 0.11260 121. BD*( 1)Al 2 -Cl 3 0.13485 0.02588 117(g),122(g),118(v),65(g) 124(g),123(g),64(g),79(g) 122. BD*( 1)Al 2 -Cl 4 0.13483 0.02590 117(v),118(g),121(g),65(g) 124(g),123(g),64(g),88(g) 123. BD*( 1)Al 2 -Cl 6 0.07908 0.10878 124. BD*( 1)Al 2 -Br 8 0.07465 0.11260 ------------------------------- Total Lewis 162.96718 ( 99.3702%) Valence non-Lewis 0.84681 ( 0.5163%) Rydberg non-Lewis 0.18601 ( 0.1134%) ------------------------------- Total unit 1 164.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-282|FOpt|RB3LYP|Gen|Al2Br2Cl4|ELM111|06-Mar -2014|0||# b3lyp/gen pop=(nbo,full) geom=connectivity gfinput opt=maxc ycle=50 pseudo=read||Isomer 1pop||0,1|Al,1.622925119,0.4617872163,-0.0 000324413|Al,-1.622928857,0.4617898298,0.0000343197|Cl,0.0000169934,0. 4523714433,-1.6270661006|Cl,-0.0000085286,0.4523677879,1.6270589309|Cl ,2.6197962967,2.3030941736,0.0000172075|Cl,-2.6197859532,2.3031030488, -0.0000121513|Br,2.7628369908,-1.5066134295,0.0000109422|Br,-2.7628435 01,-1.5066068701,-0.0000122671||Version=EM64W-G09RevD.01|State=1-A|HF= -2352.4162668|RMSD=9.886e-009|RMSF=6.968e-006|Dipole=-0.0000377,0.0665 294,0.000012|Quadrupole=-4.0457751,-2.2898249,6.3356,0.0000024,-0.0003 083,0.0000027|PG=C01 [X(Al2Br2Cl4)]||@ A FOOL CAN ASK MORE QUESTIONS THAN A WISE MAN CAN ANSWER. Job cpu time: 0 days 0 hours 0 minutes 32.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 06 13:00:16 2014.