Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11428. 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 24-May-2019 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jwy17\Desktop\Inorg Year2\AL2CL4BR2_OPT_BRMIX_JWY17.ch k Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/gen pop=(nbo,full) geom=connectivity gfinput integral =grid=ultrafine pseudo=read ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=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=-5,75=-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; 1/14=-1,18=20,19=15,26=4/3(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=-5,75=-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; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; -------------------- Al2Cl4Br2 Opt Mix Br -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 1.98648 -0.23822 -0.24228 Al -1.27463 0.52108 -0.19277 Br -2.82375 -1.14421 -0.11806 Cl 0.31327 0.0543 -1.79465 Cl 2.56305 -2.24977 -0.19897 Cl 3.38915 1.30526 -0.41789 Cl -1.84024 2.53253 -0.3367 Br 0.40995 0.24145 1.61449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 2.3011 estimate D2E/DX2 ! ! R2 R(1,5) 2.093 estimate D2E/DX2 ! ! R3 R(1,6) 2.093 estimate D2E/DX2 ! ! R4 R(1,8) 2.4826 estimate D2E/DX2 ! ! R5 R(2,3) 2.2756 estimate D2E/DX2 ! ! R6 R(2,4) 2.3033 estimate D2E/DX2 ! ! R7 R(2,7) 2.0944 estimate D2E/DX2 ! ! R8 R(2,8) 2.4864 estimate D2E/DX2 ! ! A1 A(4,1,5) 109.6604 estimate D2E/DX2 ! ! A2 A(4,1,6) 109.6915 estimate D2E/DX2 ! ! A3 A(4,1,8) 91.0453 estimate D2E/DX2 ! ! A4 A(5,1,6) 121.7267 estimate D2E/DX2 ! ! A5 A(5,1,8) 110.1916 estimate D2E/DX2 ! ! A6 A(6,1,8) 110.2341 estimate D2E/DX2 ! ! A7 A(3,2,4) 110.1105 estimate D2E/DX2 ! ! A8 A(3,2,7) 121.4139 estimate D2E/DX2 ! ! A9 A(3,2,8) 110.7966 estimate D2E/DX2 ! ! A10 A(4,2,7) 109.4512 estimate D2E/DX2 ! ! A11 A(4,2,8) 90.896 estimate D2E/DX2 ! ! A12 A(7,2,8) 109.9336 estimate D2E/DX2 ! ! A13 A(1,4,2) 93.3174 estimate D2E/DX2 ! ! A14 A(1,8,2) 84.7414 estimate D2E/DX2 ! ! D1 D(5,1,4,2) 111.9108 estimate D2E/DX2 ! ! D2 D(6,1,4,2) -111.9547 estimate D2E/DX2 ! ! D3 D(8,1,4,2) 0.0034 estimate D2E/DX2 ! ! D4 D(4,1,8,2) -0.0032 estimate D2E/DX2 ! ! D5 D(5,1,8,2) -111.4257 estimate D2E/DX2 ! ! D6 D(6,1,8,2) 111.46 estimate D2E/DX2 ! ! D7 D(3,2,4,1) -112.5774 estimate D2E/DX2 ! ! D8 D(7,2,4,1) 111.5356 estimate D2E/DX2 ! ! D9 D(8,2,4,1) -0.0034 estimate D2E/DX2 ! ! D10 D(3,2,8,1) 111.9521 estimate D2E/DX2 ! ! D11 D(4,2,8,1) 0.0031 estimate D2E/DX2 ! ! D12 D(7,2,8,1) -111.0934 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 44 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.986478 -0.238218 -0.242275 2 13 0 -1.274627 0.521076 -0.192766 3 35 0 -2.823749 -1.144208 -0.118056 4 17 0 0.313268 0.054304 -1.794648 5 17 0 2.563054 -2.249767 -0.198970 6 17 0 3.389150 1.305263 -0.417886 7 17 0 -1.840240 2.532525 -0.336704 8 35 0 0.409949 0.241446 1.614487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.348699 0.000000 3 Br 4.896379 2.275639 0.000000 4 Cl 2.301100 2.303326 3.753434 0.000000 5 Cl 2.092999 4.733435 5.499678 3.593949 0.000000 6 Cl 2.093003 4.734601 6.685052 3.594638 3.656309 7 Cl 4.725432 2.094412 3.812278 3.592322 6.502175 8 Br 2.482556 2.486394 3.921549 3.415636 3.759073 6 7 8 6 Cl 0.000000 7 Cl 5.372084 0.000000 8 Br 3.760038 3.757598 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 1.986478 -0.238218 -0.242275 2 13 0 -1.274627 0.521076 -0.192766 3 35 0 -2.823749 -1.144208 -0.118056 4 17 0 0.313268 0.054304 -1.794648 5 17 0 2.563054 -2.249767 -0.198970 6 17 0 3.389150 1.305263 -0.417886 7 17 0 -1.840240 2.532525 -0.336704 8 35 0 0.409949 0.241446 1.614487 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5552216 0.2689714 0.2380483 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 4 17 No pseudopotential on this center. 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 17 No pseudopotential on this center. 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 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 4 0 S 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 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 8 0 S 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 790.7659343059 Hartrees. Warning! Br atom 3 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= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.79D-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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41110724 A.U. after 12 cycles NFock= 12 Conv=0.21D-08 -V/T= 2.0097 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.59199-101.53744-101.53710-101.53701 -56.16139 Alpha occ. eigenvalues -- -56.16111 -9.52766 -9.47120 -9.47086 -9.47079 Alpha occ. eigenvalues -- -7.28578 -7.28470 -7.28133 -7.23084 -7.23050 Alpha occ. eigenvalues -- -7.23043 -7.22615 -7.22595 -7.22582 -7.22574 Alpha occ. eigenvalues -- -7.22562 -7.22554 -4.25041 -4.24907 -2.80434 Alpha occ. eigenvalues -- -2.80359 -2.80325 -2.80236 -2.80175 -2.80031 Alpha occ. eigenvalues -- -0.90106 -0.84317 -0.83834 -0.83123 -0.82856 Alpha occ. eigenvalues -- -0.77972 -0.50592 -0.49656 -0.44596 -0.43211 Alpha occ. eigenvalues -- -0.42673 -0.40575 -0.39827 -0.39197 -0.38527 Alpha occ. eigenvalues -- -0.36604 -0.35886 -0.35621 -0.35049 -0.34866 Alpha occ. eigenvalues -- -0.34405 -0.33882 -0.32220 -0.31883 Alpha virt. eigenvalues -- -0.06714 -0.05437 -0.03102 0.01320 0.01842 Alpha virt. eigenvalues -- 0.02903 0.02969 0.04914 0.08643 0.11697 Alpha virt. eigenvalues -- 0.13433 0.14708 0.15639 0.17579 0.18223 Alpha virt. eigenvalues -- 0.20597 0.29669 0.32480 0.33243 0.33570 Alpha virt. eigenvalues -- 0.33705 0.34492 0.36735 0.39388 0.39702 Alpha virt. eigenvalues -- 0.43017 0.43557 0.44026 0.46708 0.47137 Alpha virt. eigenvalues -- 0.49452 0.50941 0.51695 0.53549 0.53893 Alpha virt. eigenvalues -- 0.56048 0.57057 0.58879 0.59649 0.60943 Alpha virt. eigenvalues -- 0.61467 0.62789 0.64012 0.64568 0.65286 Alpha virt. eigenvalues -- 0.66667 0.68781 0.74493 0.81031 0.82828 Alpha virt. eigenvalues -- 0.83895 0.85054 0.85178 0.85417 0.85532 Alpha virt. eigenvalues -- 0.85965 0.87228 0.91796 0.92484 0.93953 Alpha virt. eigenvalues -- 0.96243 0.97544 1.00931 1.05250 1.09480 Alpha virt. eigenvalues -- 1.23091 1.24787 1.27593 19.27159 19.58325 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.59199-101.53744-101.53710-101.53701 -56.16139 1 1 Al 1S -0.00001 0.00000 0.00000 0.00000 0.01626 2 2S 0.00003 -0.00003 0.00002 0.00001 0.00017 3 2PX -0.00002 0.00001 -0.00001 0.00000 -0.00002 4 2PY 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123 4PY -0.00094 0.00000 0.00001 0.00001 0.00000 124 4PZ -0.00027 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 5D-2 0.00136 117 8 Br 1S 0.00000 0.16496 118 2S 0.00000 0.32117 1.20621 119 3PX 0.00000 0.00000 0.00000 0.53516 120 3PY 0.00000 0.00000 0.00000 0.00000 0.61362 121 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4PX 0.00000 0.00000 0.00000 0.28599 0.00000 123 4PY 0.00000 0.00000 0.00000 0.00000 0.37436 124 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 121 3PZ 0.54044 122 4PX 0.00000 0.33709 123 4PY 0.00000 0.00000 0.49638 124 4PZ 0.29616 0.00000 0.00000 0.35360 Gross orbital populations: 1 1 1 Al 1S 1.99969 2 2S 1.99543 3 2PX 1.98739 4 2PY 1.98849 5 2PZ 1.98722 6 3S 0.81557 7 3PX 0.42225 8 3PY 0.50550 9 3PZ 0.34028 10 4S -0.04008 11 4PX 0.06251 12 4PY 0.03674 13 4PZ 0.05244 14 5D 0 0.04025 15 5D+1 0.07387 16 5D-1 0.05136 17 5D+2 0.08617 18 5D-2 0.08691 19 2 Al 1S 1.99971 20 2S 1.99553 21 2PX 1.98728 22 2PY 1.98833 23 2PZ 1.98715 24 3S 0.85248 25 3PX 0.43080 26 3PY 0.51406 27 3PZ 0.34033 28 4S -0.05154 29 4PX 0.06952 30 4PY 0.02276 31 4PZ 0.06392 32 5D 0 0.03897 33 5D+1 0.07152 34 5D-1 0.04852 35 5D+2 0.07987 36 5D-2 0.08537 37 3 Br 1S 0.48118 38 2S 1.47914 39 3PX 0.90258 40 3PY 0.89732 41 3PZ 0.96801 42 4PX 0.75818 43 4PY 0.74506 44 4PZ 0.91824 45 4 Cl 1S 1.99964 46 2S 1.99715 47 2PX 1.99007 48 2PY 1.99183 49 2PZ 1.99081 50 3S 1.41439 51 3PX 1.17246 52 3PY 1.30058 53 3PZ 1.20550 54 4S 0.52680 55 4PX 0.45365 56 4PY 0.61263 57 4PZ 0.49341 58 5D 0 0.00307 59 5D+1 0.00677 60 5D-1 0.00189 61 5D+2 0.00101 62 5D-2 0.00080 63 5 Cl 1S 1.99965 64 2S 1.99703 65 2PX 1.99144 66 2PY 1.99006 67 2PZ 1.99163 68 3S 1.40946 69 3PX 1.25687 70 3PY 1.12715 71 3PZ 1.25926 72 4S 0.52414 73 4PX 0.59543 74 4PY 0.39362 75 4PZ 0.63589 76 5D 0 0.00175 77 5D+1 0.00024 78 5D-1 0.00194 79 5D+2 0.00438 80 5D-2 0.00309 81 6 Cl 1S 1.99965 82 2S 1.99704 83 2PX 1.99078 84 2PY 1.99072 85 2PZ 1.99162 86 3S 1.40944 87 3PX 1.19746 88 3PY 1.18778 89 3PZ 1.25801 90 4S 0.52448 91 4PX 0.50163 92 4PY 0.48991 93 4PZ 0.63401 94 5D 0 0.00172 95 5D+1 0.00111 96 5D-1 0.00117 97 5D+2 0.00216 98 5D-2 0.00524 99 7 Cl 1S 1.99965 100 2S 1.99704 101 2PX 1.99145 102 2PY 1.99006 103 2PZ 1.99163 104 3S 1.40969 105 3PX 1.25737 106 3PY 1.12631 107 3PZ 1.25813 108 4S 0.52495 109 4PX 0.59883 110 4PY 0.39376 111 4PZ 0.63440 112 5D 0 0.00174 113 5D+1 0.00025 114 5D-1 0.00201 115 5D+2 0.00440 116 5D-2 0.00306 117 8 Br 1S 0.48320 118 2S 1.49141 119 3PX 0.89651 120 3PY 1.00533 121 3PZ 0.90820 122 4PX 0.70924 123 4PY 0.89832 124 4PZ 0.72737 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.287435 -0.041110 -0.002395 0.196579 0.417700 0.418375 2 Al -0.041110 11.308406 0.443763 0.191376 -0.004021 -0.004087 3 Br -0.002395 0.443763 6.761799 -0.018307 0.000021 -0.000002 4 Cl 0.196579 0.191376 -0.018307 16.896902 -0.018450 -0.018328 5 Cl 0.417700 -0.004021 0.000021 -0.018450 16.822994 -0.017309 6 Cl 0.418375 -0.004087 -0.000002 -0.018328 -0.017309 16.822987 7 Cl -0.004827 0.413441 -0.017270 -0.018466 -0.000002 0.000043 8 Br 0.220237 0.216795 -0.017909 -0.048859 -0.017888 -0.017763 7 8 1 Al -0.004827 0.220237 2 Al 0.413441 0.216795 3 Br -0.017270 -0.017909 4 Cl -0.018466 -0.048859 5 Cl -0.000002 -0.017888 6 Cl 0.000043 -0.017763 7 Cl 16.829663 -0.017839 8 Br -0.017839 6.802819 Mulliken charges: 1 1 Al 0.508005 2 Al 0.475437 3 Br -0.149698 4 Cl -0.162447 5 Cl -0.183045 6 Cl -0.183915 7 Cl -0.184744 8 Br -0.119593 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.508005 2 Al 0.475437 3 Br -0.149698 4 Cl -0.162447 5 Cl -0.183045 6 Cl -0.183915 7 Cl -0.184744 8 Br -0.119593 Electronic spatial extent (au): = 3153.2514 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1167 Y= 0.0635 Z= -0.0445 Tot= 0.1401 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.2340 YY= -114.3350 ZZ= -103.5582 XY= 0.2182 XZ= 0.3012 YZ= 0.5663 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8583 YY= -2.9593 ZZ= 7.8176 XY= 0.2182 XZ= 0.3012 YZ= 0.5663 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -90.4287 YYY= -34.6135 ZZZ= 48.6192 XYY= -30.2322 XXY= -11.2655 XXZ= 21.1837 XZZ= -26.4030 YZZ= -10.2220 YYZ= 19.2143 XYZ= -0.1731 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3053.3049 YYYY= -1300.2342 ZZZZ= -635.5952 XXXY= 117.6037 XXXZ= 41.7742 YYYX= 138.7731 YYYZ= 17.5306 ZZZX= 32.4645 ZZZY= 18.7360 XXYY= -734.2139 XXZZ= -583.7497 YYZZ= -327.2990 XXYZ= 8.2387 YYXZ= 10.7860 ZZXY= 33.8584 N-N= 7.907659343059D+02 E-N=-7.165586128753D+03 KE= 2.329886877113D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.591987 137.059661 2 O -101.537441 137.060612 3 O -101.537102 137.060647 4 O -101.537013 137.060700 5 O -56.161393 79.224001 6 O -56.161107 79.223044 7 O -9.527665 21.702669 8 O -9.471204 21.705483 9 O -9.470865 21.705834 10 O -9.470792 21.705927 11 O -7.285783 20.530958 12 O -7.284696 20.539128 13 O -7.281328 20.544979 14 O -7.230844 20.535466 15 O -7.230503 20.534878 16 O -7.230427 20.535713 17 O -7.226153 20.546712 18 O -7.225948 20.545045 19 O -7.225822 20.545911 20 O -7.225742 20.547365 21 O -7.225616 20.544509 22 O -7.225541 20.545187 23 O -4.250412 10.837723 24 O -4.249074 10.837001 25 O -2.804342 9.814419 26 O -2.803585 9.806415 27 O -2.803254 9.814829 28 O -2.802357 9.806567 29 O -2.801750 9.804440 30 O -2.800313 9.804287 31 O -0.901064 2.909606 32 O -0.843171 2.521613 33 O -0.838340 2.777470 34 O -0.831235 3.117806 35 O -0.828564 1.337395 36 O -0.779721 0.521654 37 O -0.505925 1.821224 38 O -0.496563 1.695569 39 O -0.445964 1.540641 40 O -0.432113 2.089672 41 O -0.426729 1.872654 42 O -0.405753 1.852287 43 O -0.398266 2.006709 44 O -0.391971 1.383954 45 O -0.385266 1.461572 46 O -0.366041 1.211152 47 O -0.358858 2.154003 48 O -0.356214 2.020395 49 O -0.350489 2.100435 50 O -0.348663 2.094699 51 O -0.344046 2.156105 52 O -0.338821 2.134043 53 O -0.322203 0.778494 54 O -0.318827 0.854179 55 V -0.067141 1.819869 56 V -0.054371 2.204176 57 V -0.031023 1.312544 58 V 0.013199 1.098962 59 V 0.018425 1.332100 60 V 0.029031 1.392021 61 V 0.029692 1.249962 62 V 0.049143 1.138263 63 V 0.086428 1.034379 64 V 0.116972 1.010458 65 V 0.134330 1.352895 66 V 0.147075 1.133220 67 V 0.156388 1.496326 68 V 0.175787 1.446274 69 V 0.182234 1.513796 70 V 0.205974 1.002347 71 V 0.296687 1.498746 72 V 0.324798 1.830110 73 V 0.332426 1.701875 74 V 0.335698 1.831656 75 V 0.337050 1.716150 76 V 0.344916 1.574128 77 V 0.367350 1.374678 78 V 0.393875 1.492170 79 V 0.397024 1.848673 80 V 0.430169 1.659655 81 V 0.435568 1.796225 82 V 0.440265 1.676020 83 V 0.467078 2.297501 84 V 0.471368 2.232270 85 V 0.494517 2.463871 86 V 0.509407 2.101317 87 V 0.516950 2.142066 88 V 0.535487 2.363321 89 V 0.538927 2.209390 90 V 0.560479 2.190075 91 V 0.570567 1.802322 92 V 0.588794 2.309142 93 V 0.596495 2.623636 94 V 0.609433 2.240259 95 V 0.614666 2.355926 96 V 0.627887 2.998372 97 V 0.640117 2.646239 98 V 0.645682 2.308886 99 V 0.652863 2.358180 100 V 0.666669 2.441861 101 V 0.687807 2.887465 102 V 0.744927 2.280656 103 V 0.810310 2.647774 104 V 0.828283 2.678190 105 V 0.838945 2.642541 106 V 0.850536 2.626612 107 V 0.851784 2.630745 108 V 0.854169 2.633093 109 V 0.855317 2.631592 110 V 0.859654 2.626789 111 V 0.872278 2.679268 112 V 0.917957 2.764821 113 V 0.924843 2.729929 114 V 0.939525 2.659399 115 V 0.962428 2.697214 116 V 0.975436 2.681369 117 V 1.009314 2.753502 118 V 1.052499 3.002384 119 V 1.094795 3.004615 120 V 1.230906 3.094267 121 V 1.247869 3.155579 122 V 1.275927 3.220905 123 V 19.271591 4.369457 124 V 19.583255 4.427708 Total kinetic energy from orbitals= 2.329886877113D+03 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Al2Cl4Br2 Opt Mix Br Storage needed: 46708 in NPA, 61958 in NBO ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Al 1 S Cor( 1S) 2.00000 -55.59672 2 Al 1 S Cor( 2S) 1.99950 -4.77819 3 Al 1 S Val( 3S) 0.61003 -0.22500 4 Al 1 S Ryd( 4S) 0.00115 0.17110 5 Al 1 px Cor( 2p) 1.99993 -2.79933 6 Al 1 px Val( 3p) 0.31623 -0.04365 7 Al 1 px Ryd( 4p) 0.00443 0.18831 8 Al 1 py Cor( 2p) 1.99996 -2.79638 9 Al 1 py Val( 3p) 0.32968 -0.02827 10 Al 1 py Ryd( 4p) 0.00663 0.18110 11 Al 1 pz Cor( 2p) 1.99992 -2.80135 12 Al 1 pz Val( 3p) 0.30695 -0.05429 13 Al 1 pz Ryd( 4p) 0.00446 0.16454 14 Al 1 dxy Ryd( 3d) 0.01392 0.61998 15 Al 1 dxz Ryd( 3d) 0.01147 0.55870 16 Al 1 dyz Ryd( 3d) 0.00978 0.46726 17 Al 1 dx2y2 Ryd( 3d) 0.01472 0.57094 18 Al 1 dz2 Ryd( 3d) 0.00551 0.52934 19 Al 2 S Cor( 1S) 2.00000 -55.59571 20 Al 2 S Cor( 2S) 1.99957 -4.78194 21 Al 2 S Val( 3S) 0.66206 -0.23954 22 Al 2 S Ryd( 4S) 0.00171 0.19849 23 Al 2 px Cor( 2p) 1.99994 -2.80093 24 Al 2 px Val( 3p) 0.34086 -0.03290 25 Al 2 px Ryd( 4p) 0.00692 0.21944 26 Al 2 py Cor( 2p) 1.99996 -2.79809 27 Al 2 py Val( 3p) 0.34982 -0.01909 28 Al 2 py Ryd( 4p) 0.00967 0.20941 29 Al 2 pz Cor( 2p) 1.99993 -2.80250 30 Al 2 pz Val( 3p) 0.31853 -0.06520 31 Al 2 pz Ryd( 4p) 0.00517 0.16617 32 Al 2 dxy Ryd( 3d) 0.01565 0.54656 33 Al 2 dxz Ryd( 3d) 0.01125 0.54575 34 Al 2 dyz Ryd( 3d) 0.00933 0.44801 35 Al 2 dx2y2 Ryd( 3d) 0.01402 0.54464 36 Al 2 dz2 Ryd( 3d) 0.00581 0.50843 37 Br 3 S Val( 4S) 1.88749 -0.70920 38 Br 3 S Ryd( 5S) 0.00007 18.99899 39 Br 3 px Val( 4p) 1.79743 -0.32030 40 Br 3 px Ryd( 5p) 0.00059 0.60351 41 Br 3 py Val( 4p) 1.78749 -0.32192 42 Br 3 py Ryd( 5p) 0.00072 0.57162 43 Br 3 pz Val( 4p) 1.91730 -0.31145 44 Br 3 pz Ryd( 5p) 0.00031 0.55234 45 Cl 4 S Cor( 1S) 2.00000 -100.55744 46 Cl 4 S Cor( 2S) 1.99979 -10.22263 47 Cl 4 S Val( 3S) 1.86545 -1.13250 48 Cl 4 S Ryd( 4S) 0.00164 0.65700 49 Cl 4 px Cor( 2p) 1.99994 -7.28063 50 Cl 4 px Val( 3p) 1.76937 -0.41537 51 Cl 4 px Ryd( 4p) 0.00018 0.62812 52 Cl 4 py Cor( 2p) 1.99998 -7.27700 53 Cl 4 py Val( 3p) 1.94206 -0.39807 54 Cl 4 py Ryd( 4p) 0.00023 0.50886 55 Cl 4 pz Cor( 2p) 1.99997 -7.27997 56 Cl 4 pz Val( 3p) 1.84411 -0.42176 57 Cl 4 pz Ryd( 4p) 0.00035 0.51883 58 Cl 4 dxy Ryd( 3d) 0.00039 0.81120 59 Cl 4 dxz Ryd( 3d) 0.00430 0.90354 60 Cl 4 dyz Ryd( 3d) 0.00148 0.80695 61 Cl 4 dx2y2 Ryd( 3d) 0.00059 0.83634 62 Cl 4 dz2 Ryd( 3d) 0.00225 0.81147 63 Cl 5 S Cor( 1S) 2.00000 -100.79572 64 Cl 5 S Cor( 2S) 1.99978 -9.86286 65 Cl 5 S Val( 3S) 1.88762 -1.09521 66 Cl 5 S Ryd( 4S) 0.00041 0.66393 67 Cl 5 px Cor( 2p) 1.99998 -7.22205 68 Cl 5 px Val( 3p) 1.91368 -0.34418 69 Cl 5 px Ryd( 4p) 0.00041 0.55811 70 Cl 5 py Cor( 2p) 1.99994 -7.22574 71 Cl 5 py Val( 3p) 1.75533 -0.37322 72 Cl 5 py Ryd( 4p) 0.00133 0.48930 73 Cl 5 pz Cor( 2p) 1.99999 -7.22189 74 Cl 5 pz Val( 3p) 1.92322 -0.34273 75 Cl 5 pz Ryd( 4p) 0.00044 0.50611 76 Cl 5 dxy Ryd( 3d) 0.00229 0.89988 77 Cl 5 dxz Ryd( 3d) 0.00016 0.85202 78 Cl 5 dyz Ryd( 3d) 0.00150 0.86713 79 Cl 5 dx2y2 Ryd( 3d) 0.00314 0.94254 80 Cl 5 dz2 Ryd( 3d) 0.00121 0.89050 81 Cl 6 S Cor( 1S) 2.00000 -100.79956 82 Cl 6 S Cor( 2S) 1.99978 -9.85921 83 Cl 6 S Val( 3S) 1.88762 -1.09526 84 Cl 6 S Ryd( 4S) 0.00041 0.66256 85 Cl 6 px Cor( 2p) 1.99997 -7.22382 86 Cl 6 px Val( 3p) 1.84047 -0.35700 87 Cl 6 px Ryd( 4p) 0.00075 0.53869 88 Cl 6 py Cor( 2p) 1.99996 -7.22408 89 Cl 6 py Val( 3p) 1.83008 -0.36028 90 Cl 6 py Ryd( 4p) 0.00098 0.50817 91 Cl 6 pz Cor( 2p) 1.99999 -7.22200 92 Cl 6 pz Val( 3p) 1.92168 -0.34303 93 Cl 6 pz Ryd( 4p) 0.00045 0.50568 94 Cl 6 dxy Ryd( 3d) 0.00371 0.96684 95 Cl 6 dxz Ryd( 3d) 0.00082 0.85936 96 Cl 6 dyz Ryd( 3d) 0.00091 0.86250 97 Cl 6 dx2y2 Ryd( 3d) 0.00167 0.87388 98 Cl 6 dz2 Ryd( 3d) 0.00120 0.88928 99 Cl 7 S Cor( 1S) 2.00000 -100.77436 100 Cl 7 S Cor( 2S) 1.99977 -9.87468 101 Cl 7 S Val( 3S) 1.88321 -1.10236 102 Cl 7 S Ryd( 4S) 0.00050 0.65953 103 Cl 7 px Cor( 2p) 1.99998 -7.22252 104 Cl 7 px Val( 3p) 1.91330 -0.34338 105 Cl 7 px Ryd( 4p) 0.00039 0.55760 106 Cl 7 py Cor( 2p) 1.99994 -7.22627 107 Cl 7 py Val( 3p) 1.75907 -0.37488 108 Cl 7 py Ryd( 4p) 0.00132 0.48905 109 Cl 7 pz Cor( 2p) 1.99999 -7.22241 110 Cl 7 pz Val( 3p) 1.92015 -0.34290 111 Cl 7 pz Ryd( 4p) 0.00048 0.50379 112 Cl 7 dxy Ryd( 3d) 0.00225 0.89723 113 Cl 7 dxz Ryd( 3d) 0.00017 0.85185 114 Cl 7 dyz Ryd( 3d) 0.00153 0.86809 115 Cl 7 dx2y2 Ryd( 3d) 0.00312 0.94107 116 Cl 7 dz2 Ryd( 3d) 0.00120 0.88924 117 Br 8 S Val( 4S) 1.87010 -0.75374 118 Br 8 S Ryd( 5S) 0.00017 19.13713 119 Br 8 px Val( 4p) 1.72895 -0.36645 120 Br 8 px Ryd( 5p) 0.00012 0.65313 121 Br 8 py Val( 4p) 1.93633 -0.35591 122 Br 8 py Ryd( 5p) 0.00015 0.55421 123 Br 8 pz Val( 4p) 1.78872 -0.37529 124 Br 8 pz Ryd( 5p) 0.00026 0.60583 [ 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 1.36573 9.99931 1.56289 0.07207 11.63427 Al 2 1.24980 9.99940 1.67126 0.07954 11.75020 Br 3 -0.39139 28.00000 7.38970 0.00169 35.39139 Cl 4 -0.43209 9.99969 7.42099 0.01142 17.43209 Cl 5 -0.49043 9.99969 7.47985 0.01090 17.49043 Cl 6 -0.49044 9.99969 7.47985 0.01089 17.49044 Cl 7 -0.48638 9.99968 7.47574 0.01096 17.48638 Br 8 -0.32480 28.00000 7.32409 0.00070 35.32480 ======================================================================= * Total * 0.00000 115.99745 47.80438 0.19817 164.00000 Natural Population -------------------------------------------------------- Effective Core 56.00000 Core 59.99745 ( 99.9957% of 60) Valence 47.80438 ( 99.5925% of 48) Natural Minimal Basis 163.80183 ( 99.8792% of 164) Natural Rydberg Basis 0.19817 ( 0.1208% of 164) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.61)3p( 0.95)3d( 0.06)4p( 0.02) Al 2 [core]3S( 0.66)3p( 1.01)3d( 0.06)4p( 0.02) Br 3 [core]4S( 1.89)4p( 5.50) 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) Cl 7 [core]3S( 1.88)3p( 5.59)3d( 0.01) Br 8 [core]4S( 1.87)4p( 5.45) 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) 1.90 162.95701 1.04299 30 8 0 16 0 4 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 56.00000 Core 59.99743 ( 99.996% of 60) Valence Lewis 46.95958 ( 97.832% of 48) ================== ============================ Total Lewis 162.95701 ( 99.364% of 164) ----------------------------------------------------- Valence non-Lewis 0.85715 ( 0.523% of 164) Rydberg non-Lewis 0.18583 ( 0.113% of 164) ================== ============================ Total non-Lewis 1.04299 ( 0.636% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96819) BD ( 1)Al 1 -Cl 4 ( 11.96%) 0.3458*Al 1 s( 20.14%)p 3.80( 76.53%)d 0.17( 3.34%) 0.0000 -0.0009 0.4487 0.0072 0.0002 -0.5764 -0.0148 -0.0001 0.0939 0.0008 -0.0002 -0.6497 -0.0432 -0.0337 0.1495 -0.0250 0.0893 0.0360 ( 88.04%) 0.9383*Cl 4 s( 22.49%)p 3.44( 77.34%)d 0.01( 0.18%) 0.0000 -0.0002 0.4741 0.0115 0.0000 0.7065 0.0008 0.0000 -0.1320 -0.0003 0.0000 0.5067 -0.0031 -0.0037 0.0357 -0.0056 0.0125 0.0172 2. (1.97679) BD ( 1)Al 1 -Cl 5 ( 17.27%) 0.4156*Al 1 s( 30.13%)p 2.23( 67.22%)d 0.09( 2.66%) 0.0000 -0.0001 0.5487 -0.0125 0.0000 0.2619 0.0136 0.0000 -0.7754 -0.0425 0.0000 0.0167 0.0002 -0.0694 0.0023 -0.0061 -0.1299 -0.0695 ( 82.73%) 0.9095*Cl 5 s( 28.60%)p 2.49( 71.13%)d 0.01( 0.27%) 0.0000 0.0000 0.5347 0.0072 0.0000 -0.2448 0.0049 0.0000 0.8066 -0.0255 0.0000 -0.0122 0.0007 -0.0251 0.0005 -0.0015 -0.0377 -0.0257 3. (1.97678) BD ( 1)Al 1 -Cl 6 ( 17.27%) 0.4156*Al 1 s( 30.12%)p 2.23( 67.22%)d 0.09( 2.66%) 0.0000 -0.0001 0.5487 -0.0126 0.0000 0.5762 0.0308 0.0000 0.5777 0.0317 0.0000 -0.0666 -0.0044 0.1445 -0.0148 -0.0163 -0.0240 -0.0681 ( 82.73%) 0.9096*Cl 6 s( 28.60%)p 2.49( 71.13%)d 0.01( 0.27%) 0.0000 0.0000 0.5348 0.0072 0.0000 -0.5747 0.0156 0.0000 -0.6121 0.0207 0.0000 0.0752 -0.0022 0.0449 -0.0053 -0.0056 -0.0029 -0.0251 4. (1.96123) BD ( 1)Al 1 -Br 8 ( 14.30%) 0.3781*Al 1 s( 19.59%)p 3.94( 77.19%)d 0.16( 3.22%) 0.0000 -0.0010 0.4416 0.0304 0.0003 -0.4720 -0.0077 -0.0001 0.1542 0.0045 0.0002 0.7235 0.0436 -0.0405 -0.1420 0.0447 0.0623 0.0671 ( 85.70%) 0.9258*Br 8 s( 17.68%)p 4.66( 82.32%) 0.4204 -0.0034 0.6764 -0.0020 -0.1914 0.0001 -0.5736 -0.0064 5. (1.96854) BD ( 1)Al 2 -Br 3 ( 21.13%) 0.4596*Al 2 s( 29.90%)p 2.25( 67.36%)d 0.09( 2.74%) 0.0000 -0.0001 0.5468 -0.0061 0.0000 -0.5823 -0.0431 0.0000 -0.5743 -0.0455 0.0000 0.0286 0.0012 0.1485 -0.0061 -0.0070 -0.0193 -0.0696 ( 78.87%) 0.8881*Br 3 s( 22.12%)p 3.52( 77.88%) 0.4703 -0.0033 0.6096 0.0162 0.6371 0.0198 -0.0236 -0.0009 6. (1.96849) BD ( 1)Al 2 -Cl 4 ( 12.10%) 0.3478*Al 2 s( 20.19%)p 3.79( 76.58%)d 0.16( 3.24%) 0.0000 0.0008 -0.4492 -0.0082 0.0002 -0.5380 -0.0158 0.0000 0.1713 0.0041 0.0002 0.6669 0.0441 0.0484 0.1433 -0.0462 -0.0741 -0.0432 ( 87.90%) 0.9376*Cl 4 s( 23.89%)p 3.18( 75.93%)d 0.01( 0.17%) 0.0000 0.0002 -0.4887 -0.0114 0.0000 0.6702 0.0010 0.0000 -0.1827 0.0000 0.0000 -0.5261 0.0029 0.0070 0.0336 -0.0103 -0.0099 -0.0189 7. (1.97624) BD ( 1)Al 2 -Cl 7 ( 17.22%) 0.4150*Al 2 s( 30.25%)p 2.22( 67.13%)d 0.09( 2.62%) 0.0000 0.0000 -0.5498 0.0162 0.0000 0.2573 0.0132 0.0000 -0.7744 -0.0489 0.0000 0.0529 0.0040 0.0679 -0.0059 0.0173 0.1282 0.0692 ( 82.78%) 0.9098*Cl 7 s( 29.67%)p 2.36( 70.06%)d 0.01( 0.27%) 0.0000 0.0000 -0.5447 -0.0074 0.0000 -0.2347 0.0046 0.0000 0.8006 -0.0252 0.0000 -0.0617 0.0018 0.0243 -0.0018 0.0060 0.0376 0.0252 8. (1.96157) BD ( 1)Al 2 -Br 8 ( 14.55%) 0.3815*Al 2 s( 19.61%)p 3.94( 77.31%)d 0.16( 3.08%) 0.0000 0.0009 -0.4418 -0.0300 0.0002 -0.5111 -0.0136 -0.0001 0.0813 -0.0019 -0.0002 -0.7093 -0.0441 0.0268 -0.1446 0.0259 -0.0711 -0.0585 ( 85.45%) 0.9244*Br 8 s( 18.84%)p 4.31( 81.16%) -0.4341 0.0032 0.7020 -0.0018 -0.1236 0.0007 0.5509 0.0063 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. (1.99949) CR ( 2)Al 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0009 0.0000 0.0000 -0.0009 0.0000 0.0000 0.0002 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0001 0.0001 11. (1.99993) 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 0.0001 0.0000 0.0000 0.0001 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 0.0001 0.0000 0.0000 -0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99992) 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. (1.99957) CR ( 2)Al 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0008 0.0000 0.0000 0.0008 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0001 0.0001 16. (1.99994) CR ( 3)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 1.0000 0.0002 0.0000 0.0000 -0.0001 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 -0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99993) 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 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 20. (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 21. (1.99994) CR ( 3)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99998) CR ( 4)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (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 24. (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 25. (1.99977) CR ( 2)Cl 5 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99998) CR ( 3)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.99994) CR ( 4)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 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. (1.99999) 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 29. (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 30. (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 31. (1.99996) 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 32. (1.99996) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33. (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 34. (2.00000) CR ( 1)Cl 7 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. (1.99977) CR ( 2)Cl 7 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. (1.99998) CR ( 3)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. (1.99994) CR ( 4)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. (1.99999) CR ( 5)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. (1.97813) LP ( 1)Br 3 s( 77.75%)p 0.29( 22.25%) 0.8818 0.0015 -0.2982 -0.0019 -0.3645 -0.0019 0.0273 -0.0001 40. (1.92592) LP ( 2)Br 3 s( 0.10%)p99.99( 99.90%) 0.0324 0.0000 -0.7341 0.0065 0.6781 -0.0059 -0.0105 0.0001 41. (1.91767) LP ( 3)Br 3 s( 0.02%)p99.99( 99.98%) 0.0126 -0.0001 -0.0148 0.0002 -0.0321 0.0005 -0.9992 0.0107 42. (1.98117) LP ( 1)Cl 4 s( 53.65%)p 0.86( 46.32%)d 0.00( 0.03%) 0.0000 -0.0002 0.7323 -0.0146 0.0000 -0.0116 0.0001 0.0000 -0.0427 0.0002 0.0000 -0.6791 0.0038 -0.0001 -0.0005 -0.0019 0.0000 -0.0183 43. (1.95298) LP ( 2)Cl 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0047 0.0002 0.0000 0.2216 0.0005 -0.0001 0.9730 0.0026 0.0000 -0.0599 -0.0003 0.0009 0.0052 0.0234 -0.0010 -0.0024 44. (1.98419) LP ( 1)Cl 5 s( 71.31%)p 0.40( 28.67%)d 0.00( 0.02%) 0.0000 -0.0004 0.8444 -0.0040 0.0000 0.1275 -0.0023 -0.0002 -0.5196 0.0091 0.0000 0.0211 0.0000 0.0064 -0.0002 0.0008 0.0108 0.0073 45. (1.93201) LP ( 2)Cl 5 s( 0.06%)p99.99( 99.86%)d 1.31( 0.08%) 0.0000 0.0000 0.0248 0.0002 0.0000 0.9602 0.0105 0.0000 0.2745 0.0029 0.0000 -0.0325 -0.0004 0.0234 -0.0002 -0.0010 -0.0160 0.0004 46. (1.92510) LP ( 3)Cl 5 s( 0.01%)p99.99( 99.91%)d 7.40( 0.08%) 0.0000 0.0000 0.0105 0.0003 0.0000 -0.0255 -0.0004 0.0000 -0.0298 -0.0005 0.0000 -0.9987 -0.0126 -0.0006 0.0080 -0.0273 0.0009 0.0010 47. (1.98420) LP ( 1)Cl 6 s( 71.30%)p 0.40( 28.68%)d 0.00( 0.02%) 0.0000 -0.0004 0.8444 -0.0040 0.0001 0.3432 -0.0061 0.0001 0.4094 -0.0071 0.0000 -0.0362 0.0010 -0.0124 0.0012 0.0014 0.0015 0.0073 48. (1.93203) LP ( 2)Cl 6 s( 0.06%)p99.99( 99.86%)d 1.28( 0.08%) 0.0000 0.0000 0.0251 0.0003 0.0000 0.7406 0.0082 0.0000 -0.6703 -0.0072 0.0000 0.0252 0.0003 -0.0015 0.0012 -0.0022 -0.0282 0.0004 49. (1.92507) LP ( 3)Cl 6 s( 0.01%)p99.99( 99.91%)d 7.45( 0.08%) 0.0000 0.0000 0.0104 0.0003 0.0000 -0.0373 -0.0005 0.0000 -0.0782 -0.0009 0.0000 -0.9957 -0.0126 0.0024 0.0191 0.0206 -0.0009 -0.0041 50. (1.98219) LP ( 1)Cl 7 s( 70.26%)p 0.42( 29.71%)d 0.00( 0.02%) 0.0000 -0.0004 0.8382 -0.0043 -0.0001 -0.1317 0.0022 0.0002 0.5281 -0.0093 0.0000 -0.0291 0.0008 0.0067 -0.0004 0.0015 0.0112 0.0076 51. (1.92995) LP ( 2)Cl 7 s( 0.03%)p99.99( 99.89%)d 2.45( 0.08%) 0.0000 0.0000 0.0181 -0.0002 0.0000 -0.9621 -0.0105 0.0000 -0.2660 -0.0029 0.0000 0.0494 0.0005 0.0235 -0.0015 -0.0019 -0.0154 0.0006 52. (1.92300) LP ( 3)Cl 7 s( 0.01%)p99.99( 99.91%)d 7.70( 0.08%) 0.0000 0.0000 0.0102 0.0003 0.0000 -0.0293 -0.0003 0.0000 -0.0784 -0.0009 0.0000 -0.9960 -0.0125 0.0001 -0.0079 0.0270 -0.0025 -0.0033 53. (1.97978) LP ( 1)Br 8 s( 63.48%)p 0.58( 36.52%) 0.7967 0.0036 0.0239 0.0000 0.0265 0.0000 0.6033 -0.0002 54. (1.94836) LP ( 2)Br 8 s( 0.00%)p 1.00(100.00%) 0.0059 -0.0002 0.2214 -0.0005 0.9733 -0.0027 -0.0593 0.0000 55. (0.02346) RY*( 1)Al 1 s( 0.13%)p99.99( 14.73%)d99.99( 85.14%) 0.0000 0.0000 0.0318 0.0171 0.0000 0.1936 -0.3166 0.0000 -0.0456 0.0764 0.0000 -0.0147 0.0381 -0.3863 -0.0142 0.0888 0.7786 0.2965 56. (0.02131) RY*( 2)Al 1 s( 0.06%)p99.99( 18.18%)d99.99( 81.76%) 0.0000 0.0000 0.0002 0.0248 0.0000 -0.0226 0.0250 0.0000 -0.0083 0.0167 0.0000 -0.2206 0.3628 -0.0168 -0.8720 0.2064 -0.0877 0.0814 57. (0.01806) RY*( 3)Al 1 s( 0.00%)p 1.00( 26.59%)d 2.76( 73.41%) 0.0000 0.0000 -0.0001 0.0020 0.0000 0.0391 -0.1103 0.0000 0.1693 -0.4718 0.0000 -0.0104 0.0289 -0.7639 0.0625 0.0430 -0.3803 -0.0064 58. (0.00961) RY*( 4)Al 1 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0006 -0.0057 0.0000 -0.0023 -0.0246 0.0000 0.0001 0.0013 0.0977 0.2186 0.9649 -0.0182 -0.1033 59. (0.00400) RY*( 5)Al 1 s( 1.38%)p21.54( 29.69%)d50.01( 68.93%) 0.0000 0.0000 0.0203 0.1156 0.0000 0.0276 -0.5419 0.0000 -0.0101 0.0469 0.0000 -0.0045 -0.0120 0.2403 0.0873 0.0208 -0.3804 0.6919 60. (0.00391) RY*( 6)Al 1 s( 0.02%)p99.99( 75.84%)d99.99( 24.14%) 0.0000 0.0000 0.0018 0.0152 0.0000 0.0106 0.1516 0.0000 0.0342 0.8551 0.0000 -0.0026 -0.0538 -0.4121 0.0500 0.0544 -0.2512 0.0544 61. (0.00274) RY*( 7)Al 1 s( 0.00%)p 1.00( 84.36%)d 0.19( 15.64%) 0.0000 0.0000 0.0011 0.0024 0.0000 0.0179 0.2041 0.0000 -0.0056 -0.1027 0.0000 -0.0229 -0.8891 -0.0316 -0.3192 0.0980 0.0191 0.2088 62. (0.00182) RY*( 8)Al 1 s( 4.23%)p13.51( 57.16%)d 9.13( 38.61%) 0.0000 0.0000 -0.0102 0.2054 0.0000 -0.0505 -0.6936 0.0000 0.0113 0.1458 0.0000 -0.0037 -0.2579 0.0114 -0.1740 -0.0262 -0.0429 -0.5943 63. (0.00073) RY*( 9)Al 1 s( 94.20%)p 0.06( 5.23%)d 0.01( 0.57%) 0.0000 0.0000 -0.0038 0.9706 0.0000 0.0342 0.2146 0.0000 -0.0091 -0.0507 0.0000 -0.0112 0.0480 -0.0132 0.0520 -0.0065 0.0430 0.0306 64. (0.02529) RY*( 1)Al 2 s( 0.32%)p70.15( 22.23%)d99.99( 77.45%) 0.0000 0.0000 0.0341 0.0448 0.0000 -0.1976 0.4247 0.0000 0.0031 0.0508 0.0000 -0.0027 0.0189 -0.5206 0.0339 0.0648 0.6406 0.2964 65. (0.02252) RY*( 2)Al 2 s( 0.04%)p99.99( 21.44%)d99.99( 78.52%) 0.0000 0.0000 0.0008 0.0198 0.0000 0.0084 0.0001 0.0000 -0.0129 0.0191 0.0000 -0.2174 0.4081 0.0687 0.8544 -0.2210 0.0010 0.0402 66. (0.02131) RY*( 3)Al 2 s( 0.03%)p99.99( 38.40%)d99.99( 61.58%) 0.0000 0.0000 -0.0048 0.0157 0.0000 -0.0019 0.0546 0.0000 -0.1773 0.5900 0.0000 0.0087 -0.0364 -0.5808 0.0386 -0.0594 -0.5182 -0.0698 67. (0.00912) RY*( 4)Al 2 s( 0.00%)p 1.00( 1.21%)d81.90( 98.79%) 0.0000 0.0000 0.0002 0.0054 0.0000 0.0002 0.0117 0.0000 0.0035 0.0244 0.0000 -0.0022 -0.1064 0.0331 -0.2071 -0.9624 0.0786 0.1075 68. (0.00558) RY*( 5)Al 2 s( 3.51%)p16.68( 58.49%)d10.84( 38.01%) 0.0000 0.0000 0.0076 0.1871 0.0000 0.0095 0.5394 0.0000 0.0415 0.5404 0.0000 -0.0035 -0.0093 0.5828 -0.0493 0.0711 -0.0251 0.1798 69. (0.00402) RY*( 6)Al 2 s( 4.79%)p 7.45( 35.70%)d12.42( 59.51%) 0.0000 0.0000 0.0150 0.2184 0.0000 -0.0242 0.3104 0.0000 -0.0192 -0.5092 0.0000 -0.0038 -0.0202 -0.0824 -0.0013 0.0126 -0.5180 0.5655 70. (0.00289) RY*( 7)Al 2 s( 0.02%)p99.99( 77.07%)d99.99( 22.91%) 0.0000 0.0000 0.0033 0.0136 0.0000 -0.0250 -0.2464 0.0000 0.0111 0.1057 0.0000 -0.0303 -0.8350 0.0591 0.3837 0.0472 0.0700 0.2670 71. (0.00214) RY*( 8)Al 2 s( 6.87%)p 6.33( 43.46%)d 7.24( 49.67%) 0.0000 0.0000 -0.0142 0.2616 0.0000 0.0515 0.4975 0.0000 -0.0194 -0.2751 0.0000 -0.0102 -0.3290 -0.0632 0.1699 -0.0805 -0.0397 -0.6751 72. (0.00102) RY*( 9)Al 2 s( 84.48%)p 0.16( 13.62%)d 0.02( 1.90%) 0.0000 0.0000 -0.0078 0.9191 0.0000 -0.0309 -0.3443 0.0000 0.0186 0.0752 0.0000 -0.0083 0.1032 -0.0472 -0.0666 0.0131 0.1102 -0.0015 73. (0.00011) RY*( 1)Br 3 s( 20.55%)p 3.87( 79.45%) -0.0055 0.4533 -0.0048 0.8077 -0.0121 0.0600 -0.0035 -0.3719 74. (0.00009) RY*( 2)Br 3 s( 2.80%)p34.67( 97.20%) 75. (0.00007) RY*( 3)Br 3 s( 10.55%)p 8.48( 89.45%) 76. (0.00002) RY*( 4)Br 3 s( 66.10%)p 0.51( 33.90%) 77. (0.00094) RY*( 1)Cl 4 s( 68.70%)p 0.45( 31.09%)d 0.00( 0.21%) 0.0000 0.0000 -0.0005 0.8288 0.0000 -0.0008 -0.0367 0.0000 -0.0012 0.0582 0.0000 -0.0156 0.5531 -0.0402 0.0128 0.0137 0.0033 0.0119 78. (0.00050) RY*( 2)Cl 4 s( 0.00%)p 1.00( 0.41%)d99.99( 99.59%) 0.0000 0.0000 0.0006 0.0053 0.0000 -0.0014 -0.0445 0.0000 -0.0013 0.0284 0.0000 -0.0246 -0.0264 0.1220 0.0609 0.0640 -0.3468 0.9235 79. (0.00033) RY*( 3)Cl 4 s( 0.02%)p99.99( 1.77%)d99.99( 98.22%) 0.0000 0.0000 -0.0002 0.0123 0.0000 0.0013 0.1066 0.0000 0.0000 -0.0550 0.0000 -0.0017 0.0573 0.8888 -0.0855 -0.0032 0.4262 0.0569 80. (0.00023) RY*( 4)Cl 4 s( 0.00%)p 1.00( 82.49%)d 0.21( 17.50%) 0.0000 0.0000 0.0002 0.0052 0.0000 -0.0013 0.0633 0.0000 -0.0124 0.9001 0.0000 0.0013 -0.1032 0.0674 0.0608 0.4025 -0.0020 -0.0692 81. (0.00016) RY*( 5)Cl 4 s( 0.02%)p99.99( 17.17%)d99.99( 82.81%) 0.0000 0.0000 -0.0002 0.0148 0.0000 -0.0081 0.0011 0.0000 -0.0195 -0.4138 0.0000 0.0003 -0.0024 0.0253 0.2673 0.8649 -0.0354 -0.0816 82. (0.00017) RY*( 6)Cl 4 s( 0.13%)p99.99( 98.32%)d11.53( 1.55%) 0.0000 0.0000 -0.0001 0.0366 0.0000 -0.0016 0.9903 0.0000 0.0005 -0.0484 0.0000 -0.0020 0.0079 -0.1032 0.0097 -0.0224 -0.0454 0.0466 83. (0.00009) RY*( 7)Cl 4 s( 0.00%)p 1.00( 0.51%)d99.99( 99.49%) 84. (0.00006) RY*( 8)Cl 4 s( 2.23%)p 3.25( 7.23%)d40.69( 90.55%) 85. (0.00004) RY*( 9)Cl 4 s( 28.87%)p 2.13( 61.49%)d 0.33( 9.64%) 86. (0.00041) RY*( 1)Cl 5 s( 66.15%)p 0.34( 22.65%)d 0.17( 11.20%) 0.0000 0.0000 -0.0016 0.8133 0.0000 0.0089 -0.2571 0.0000 -0.0050 0.3969 0.0000 0.0014 -0.0522 -0.3139 0.0421 -0.0118 -0.1008 -0.0375 87. (0.00014) RY*( 2)Cl 5 s( 0.76%)p75.45( 57.03%)d55.86( 42.22%) 0.0000 0.0000 -0.0010 0.0869 0.0000 0.0107 0.7547 0.0000 -0.0030 -0.0163 0.0000 -0.0051 -0.0171 -0.5341 -0.1143 0.1670 0.3086 0.0271 88. (0.00014) RY*( 3)Cl 5 s( 0.01%)p99.99( 93.31%)d99.99( 6.68%) 0.0000 0.0000 -0.0003 0.0121 0.0000 0.0029 -0.0943 0.0000 -0.0002 0.0090 0.0000 -0.0168 0.9612 -0.0779 -0.2186 0.1096 0.0028 0.0300 89. (0.00011) RY*( 4)Cl 5 s( 0.06%)p99.99( 56.96%)d99.99( 42.97%) 0.0000 0.0000 -0.0001 0.0252 0.0000 -0.0243 0.5221 0.0000 -0.0051 0.5378 0.0000 -0.0008 0.0851 0.4585 -0.0393 -0.0398 -0.4349 -0.1650 90. (0.00008) RY*( 5)Cl 5 s( 0.09%)p75.36( 7.00%)d99.99( 92.91%) 91. (0.00005) RY*( 6)Cl 5 s( 2.19%)p16.36( 35.86%)d28.27( 61.95%) 92. (0.00001) RY*( 7)Cl 5 s( 29.94%)p 0.73( 21.77%)d 1.61( 48.29%) 93. (0.00001) RY*( 8)Cl 5 s( 0.01%)p 1.00( 1.64%)d59.81( 98.35%) 94. (0.00001) RY*( 9)Cl 5 s( 0.81%)p 5.20( 4.21%)d99.99( 94.98%) 95. (0.00042) RY*( 1)Cl 6 s( 66.34%)p 0.34( 22.48%)d 0.17( 11.18%) 0.0000 0.0000 -0.0016 0.8145 0.0000 0.0104 -0.4105 0.0000 0.0007 -0.2369 0.0000 0.0010 -0.0114 0.2732 0.0039 -0.0006 0.1899 -0.0334 96. (0.00014) RY*( 2)Cl 6 s( 0.03%)p99.99( 92.69%)d99.99( 7.28%) 0.0000 0.0000 -0.0003 0.0179 0.0000 0.0021 -0.0125 0.0000 -0.0026 0.1040 0.0000 -0.0169 0.9569 0.0205 -0.2578 0.0096 0.0657 0.0384 97. (0.00014) RY*( 3)Cl 6 s( 0.69%)p78.52( 54.56%)d64.41( 44.75%) 0.0000 0.0000 -0.0010 0.0833 0.0000 0.0116 0.6714 0.0000 -0.0031 -0.3025 0.0000 -0.0041 -0.0566 0.0604 -0.1843 -0.0203 0.6379 0.0502 98. (0.00011) RY*( 4)Cl 6 s( 0.05%)p99.99( 60.67%)d99.99( 39.28%) 0.0000 0.0000 -0.0001 0.0213 0.0000 -0.0191 0.2442 0.0000 0.0147 -0.7291 0.0000 -0.0018 0.1223 0.0721 -0.0236 -0.0623 -0.5969 -0.1642 99. (0.00008) RY*( 5)Cl 6 s( 0.09%)p82.39( 7.11%)d99.99( 92.81%) 100. (0.00005) RY*( 6)Cl 6 s( 2.30%)p15.54( 35.76%)d26.92( 61.94%) 101. (0.00001) RY*( 7)Cl 6 s( 0.00%)p 1.00( 1.63%)d60.36( 98.37%) 102. (0.00001) RY*( 8)Cl 6 s( 26.31%)p 0.62( 16.30%)d 2.18( 57.39%) 103. (0.00001) RY*( 9)Cl 6 s( 4.22%)p 2.19( 9.24%)d20.50( 86.54%) 104. (0.00048) RY*( 1)Cl 7 s( 72.72%)p 0.22( 15.86%)d 0.16( 11.42%) 0.0000 0.0000 -0.0013 0.8527 0.0000 -0.0092 0.1367 0.0000 0.0052 -0.3733 0.0000 0.0010 -0.0212 -0.3325 0.0029 0.0078 -0.0582 -0.0144 105. (0.00018) RY*( 2)Cl 7 s( 0.09%)p99.99( 93.92%)d64.16( 5.99%) 0.0000 0.0000 -0.0002 0.0305 0.0000 -0.0039 -0.1054 0.0000 -0.0009 0.0848 0.0000 -0.0130 0.9595 -0.1336 0.1869 0.0238 0.0784 0.0187 106. (0.00014) RY*( 3)Cl 7 s( 0.01%)p 1.00( 56.15%)d 0.78( 43.84%) 0.0000 0.0000 0.0000 0.0093 0.0000 -0.0113 -0.7025 0.0000 -0.0004 0.1476 0.0000 -0.0017 -0.2146 -0.4928 0.1176 -0.0959 0.4015 0.1062 107. (0.00012) RY*( 4)Cl 7 s( 0.00%)p 1.00( 66.99%)d 0.49( 33.00%) 0.0000 0.0000 -0.0005 0.0039 0.0000 0.0225 -0.6375 0.0000 0.0057 -0.5085 0.0000 -0.0013 0.0668 0.3871 -0.0091 -0.0619 -0.3849 -0.1678 108. (0.00008) RY*( 5)Cl 7 s( 0.03%)p71.90( 2.48%)d99.99( 97.48%) 109. (0.00005) RY*( 6)Cl 7 s( 0.94%)p32.26( 30.18%)d73.63( 68.88%) 110. (0.00001) RY*( 7)Cl 7 s( 25.65%)p 1.05( 26.92%)d 1.85( 47.43%) 111. (0.00001) RY*( 8)Cl 7 s( 0.01%)p 1.00( 2.46%)d39.68( 97.54%) 112. (0.00001) RY*( 9)Cl 7 s( 0.57%)p 9.52( 5.46%)d99.99( 93.97%) 113. (0.00025) RY*( 1)Br 8 s( 36.87%)p 1.71( 63.13%) -0.0045 0.6072 -0.0003 -0.1439 0.0003 0.0226 0.0019 -0.7811 114. (0.00014) RY*( 2)Br 8 s( 0.06%)p99.99( 99.94%) -0.0004 0.0237 0.0000 0.0112 -0.0027 -0.9996 0.0005 -0.0126 115. (0.00010) RY*( 3)Br 8 s( 0.45%)p99.99( 99.55%) -0.0006 0.0672 0.0027 0.9892 -0.0001 0.0143 0.0003 -0.1296 116. (0.00001) RY*( 4)Br 8 s( 62.62%)p 0.60( 37.38%) 117. (0.12920) BD*( 1)Al 1 -Cl 4 ( 88.04%) 0.9383*Al 1 s( 20.14%)p 3.80( 76.53%)d 0.17( 3.34%) 0.0000 -0.0009 0.4487 0.0072 0.0002 -0.5764 -0.0148 -0.0001 0.0939 0.0008 -0.0002 -0.6497 -0.0432 -0.0337 0.1495 -0.0250 0.0893 0.0360 ( 11.96%) -0.3458*Cl 4 s( 22.49%)p 3.44( 77.34%)d 0.01( 0.18%) 0.0000 -0.0002 0.4741 0.0115 0.0000 0.7065 0.0008 0.0000 -0.1320 -0.0003 0.0000 0.5067 -0.0031 -0.0037 0.0357 -0.0056 0.0125 0.0172 118. (0.07595) BD*( 1)Al 1 -Cl 5 ( 82.73%) 0.9095*Al 1 s( 30.13%)p 2.23( 67.22%)d 0.09( 2.66%) 0.0000 -0.0001 0.5487 -0.0125 0.0000 0.2619 0.0136 0.0000 -0.7754 -0.0425 0.0000 0.0167 0.0002 -0.0694 0.0023 -0.0061 -0.1299 -0.0695 ( 17.27%) -0.4156*Cl 5 s( 28.60%)p 2.49( 71.13%)d 0.01( 0.27%) 0.0000 0.0000 0.5347 0.0072 0.0000 -0.2448 0.0049 0.0000 0.8066 -0.0255 0.0000 -0.0122 0.0007 -0.0251 0.0005 -0.0015 -0.0377 -0.0257 119. (0.07600) BD*( 1)Al 1 -Cl 6 ( 82.73%) 0.9096*Al 1 s( 30.12%)p 2.23( 67.22%)d 0.09( 2.66%) 0.0000 -0.0001 0.5487 -0.0126 0.0000 0.5762 0.0308 0.0000 0.5777 0.0317 0.0000 -0.0666 -0.0044 0.1445 -0.0148 -0.0163 -0.0240 -0.0681 ( 17.27%) -0.4156*Cl 6 s( 28.60%)p 2.49( 71.13%)d 0.01( 0.27%) 0.0000 0.0000 0.5348 0.0072 0.0000 -0.5747 0.0156 0.0000 -0.6121 0.0207 0.0000 0.0752 -0.0022 0.0449 -0.0053 -0.0056 -0.0029 -0.0251 120. (0.12991) BD*( 1)Al 1 -Br 8 ( 85.70%) 0.9258*Al 1 s( 19.59%)p 3.94( 77.19%)d 0.16( 3.22%) 0.0000 -0.0010 0.4416 0.0304 0.0003 -0.4720 -0.0077 -0.0001 0.1542 0.0045 0.0002 0.7235 0.0436 -0.0405 -0.1420 0.0447 0.0623 0.0671 ( 14.30%) -0.3781*Br 8 s( 17.68%)p 4.66( 82.32%) 0.4204 -0.0034 0.6764 -0.0020 -0.1914 0.0001 -0.5736 -0.0064 121. (0.07923) BD*( 1)Al 2 -Br 3 ( 78.87%) 0.8881*Al 2 s( 29.90%)p 2.25( 67.36%)d 0.09( 2.74%) 0.0000 -0.0001 0.5468 -0.0061 0.0000 -0.5823 -0.0431 0.0000 -0.5743 -0.0455 0.0000 0.0286 0.0012 0.1485 -0.0061 -0.0070 -0.0193 -0.0696 ( 21.13%) -0.4596*Br 3 s( 22.12%)p 3.52( 77.88%) 0.4703 -0.0033 0.6096 0.0162 0.6371 0.0198 -0.0236 -0.0009 122. (0.14084) BD*( 1)Al 2 -Cl 4 ( 87.90%) 0.9376*Al 2 s( 20.19%)p 3.79( 76.58%)d 0.16( 3.24%) 0.0000 0.0008 -0.4492 -0.0082 0.0002 -0.5380 -0.0158 0.0000 0.1713 0.0041 0.0002 0.6669 0.0441 0.0484 0.1433 -0.0462 -0.0741 -0.0432 ( 12.10%) -0.3478*Cl 4 s( 23.89%)p 3.18( 75.93%)d 0.01( 0.17%) 0.0000 0.0002 -0.4887 -0.0114 0.0000 0.6702 0.0010 0.0000 -0.1827 0.0000 0.0000 -0.5261 0.0029 0.0070 0.0336 -0.0103 -0.0099 -0.0189 123. (0.08454) BD*( 1)Al 2 -Cl 7 ( 82.78%) 0.9098*Al 2 s( 30.25%)p 2.22( 67.13%)d 0.09( 2.62%) 0.0000 0.0000 -0.5498 0.0162 0.0000 0.2573 0.0132 0.0000 -0.7744 -0.0489 0.0000 0.0529 0.0040 0.0679 -0.0059 0.0173 0.1282 0.0692 ( 17.22%) -0.4150*Cl 7 s( 29.67%)p 2.36( 70.06%)d 0.01( 0.27%) 0.0000 0.0000 -0.5447 -0.0074 0.0000 -0.2347 0.0046 0.0000 0.8006 -0.0252 0.0000 -0.0617 0.0018 0.0243 -0.0018 0.0060 0.0376 0.0252 124. (0.14149) BD*( 1)Al 2 -Br 8 ( 85.45%) 0.9244*Al 2 s( 19.61%)p 3.94( 77.31%)d 0.16( 3.08%) 0.0000 0.0009 -0.4418 -0.0300 0.0002 -0.5111 -0.0136 -0.0001 0.0813 -0.0019 -0.0002 -0.7093 -0.0441 0.0268 -0.1446 0.0259 -0.0711 -0.0585 ( 14.55%) -0.3815*Br 8 s( 18.84%)p 4.31( 81.16%) -0.4341 0.0032 0.7020 -0.0018 -0.1236 0.0007 0.5509 0.0063 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 4 132.4 170.1 139.2 170.9 6.8 55.0 349.4 7.5 2. BD ( 1)Al 1 -Cl 5 88.8 286.0 88.9 288.6 2.6 90.8 107.1 1.1 3. BD ( 1)Al 1 -Cl 6 94.8 47.7 94.7 45.1 2.6 84.9 226.6 1.2 4. BD ( 1)Al 1 -Br 8 41.6 163.1 33.3 161.7 8.3 129.6 344.2 8.8 5. BD ( 1)Al 2 -Br 3 88.1 227.1 88.1 224.7 2.3 -- -- -- 6. BD ( 1)Al 2 -Cl 4 134.1 343.6 140.8 342.4 6.8 53.1 164.8 7.2 7. BD ( 1)Al 2 -Cl 7 93.9 105.7 93.8 108.2 2.5 -- -- -- 8. BD ( 1)Al 2 -Br 8 43.4 350.6 35.1 351.4 8.3 128.1 170.0 8.5 40. LP ( 2)Br 3 -- -- 90.6 137.3 -- -- -- -- 41. LP ( 3)Br 3 -- -- 178.0 245.2 -- -- -- -- 42. LP ( 1)Cl 4 -- -- 176.3 254.8 -- -- -- -- 43. LP ( 2)Cl 4 -- -- 93.4 77.2 -- -- -- -- 44. LP ( 1)Cl 5 -- -- 87.7 283.8 -- -- -- -- 45. LP ( 2)Cl 5 -- -- 91.9 15.9 -- -- -- -- 46. LP ( 3)Cl 5 -- -- 177.7 229.4 -- -- -- -- 47. LP ( 1)Cl 6 -- -- 93.8 50.0 -- -- -- -- 48. LP ( 2)Cl 6 -- -- 88.6 317.9 -- -- -- -- 49. LP ( 3)Cl 6 -- -- 175.0 244.5 -- -- -- -- 50. LP ( 1)Cl 7 -- -- 93.0 104.0 -- -- -- -- 51. LP ( 2)Cl 7 -- -- 87.2 195.5 -- -- -- -- 52. LP ( 3)Cl 7 -- -- 175.2 249.5 -- -- -- -- 53. LP ( 1)Br 8 -- -- 3.4 48.0 -- -- -- -- 54. LP ( 2)Br 8 -- -- 93.4 77.2 -- -- -- -- 117. BD*( 1)Al 1 -Cl 4 132.4 170.1 139.2 170.9 6.8 55.0 349.4 7.5 120. BD*( 1)Al 1 -Br 8 41.6 163.1 33.3 161.7 8.3 129.6 344.2 8.8 122. BD*( 1)Al 2 -Cl 4 134.1 343.6 140.8 342.4 6.8 53.1 164.8 7.2 124. BD*( 1)Al 2 -Br 8 43.4 350.6 35.1 351.4 8.3 128.1 170.0 8.5 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Al 1 -Cl 4 / 64. RY*( 1)Al 2 0.53 1.16 0.022 1. BD ( 1)Al 1 -Cl 4 / 69. RY*( 6)Al 2 0.59 1.00 0.022 1. BD ( 1)Al 1 -Cl 4 /118. BD*( 1)Al 1 -Cl 5 1.26 0.78 0.028 1. BD ( 1)Al 1 -Cl 4 /119. BD*( 1)Al 1 -Cl 6 1.26 0.78 0.028 1. BD ( 1)Al 1 -Cl 4 /120. BD*( 1)Al 1 -Br 8 2.62 0.68 0.039 1. BD ( 1)Al 1 -Cl 4 /121. BD*( 1)Al 2 -Br 3 0.73 0.76 0.021 1. BD ( 1)Al 1 -Cl 4 /122. BD*( 1)Al 2 -Cl 4 0.80 0.69 0.022 1. BD ( 1)Al 1 -Cl 4 /124. BD*( 1)Al 2 -Br 8 2.10 0.67 0.034 2. BD ( 1)Al 1 -Cl 5 / 57. RY*( 3)Al 1 0.78 1.24 0.028 2. BD ( 1)Al 1 -Cl 5 /117. BD*( 1)Al 1 -Cl 4 1.82 0.75 0.034 2. BD ( 1)Al 1 -Cl 5 /119. BD*( 1)Al 1 -Cl 6 0.81 0.83 0.023 2. BD ( 1)Al 1 -Cl 5 /120. BD*( 1)Al 1 -Br 8 1.72 0.73 0.032 3. BD ( 1)Al 1 -Cl 6 / 57. RY*( 3)Al 1 0.77 1.24 0.028 3. BD ( 1)Al 1 -Cl 6 /117. BD*( 1)Al 1 -Cl 4 1.83 0.75 0.034 3. BD ( 1)Al 1 -Cl 6 /118. BD*( 1)Al 1 -Cl 5 0.81 0.83 0.023 3. BD ( 1)Al 1 -Cl 6 /120. BD*( 1)Al 1 -Br 8 1.73 0.73 0.033 4. BD ( 1)Al 1 -Br 8 /117. BD*( 1)Al 1 -Cl 4 3.10 0.56 0.038 4. BD ( 1)Al 1 -Br 8 /118. BD*( 1)Al 1 -Cl 5 1.71 0.64 0.030 4. BD ( 1)Al 1 -Br 8 /119. BD*( 1)Al 1 -Cl 6 1.70 0.64 0.030 4. BD ( 1)Al 1 -Br 8 /121. BD*( 1)Al 2 -Br 3 0.74 0.62 0.019 4. BD ( 1)Al 1 -Br 8 /122. BD*( 1)Al 2 -Cl 4 2.55 0.55 0.034 4. BD ( 1)Al 1 -Br 8 /124. BD*( 1)Al 2 -Br 8 0.75 0.53 0.018 5. BD ( 1)Al 2 -Br 3 /122. BD*( 1)Al 2 -Cl 4 2.78 0.58 0.037 5. BD ( 1)Al 2 -Br 3 /123. BD*( 1)Al 2 -Cl 7 1.91 0.66 0.032 5. BD ( 1)Al 2 -Br 3 /124. BD*( 1)Al 2 -Br 8 2.62 0.55 0.035 6. BD ( 1)Al 2 -Cl 4 / 59. RY*( 5)Al 1 0.75 1.06 0.025 6. BD ( 1)Al 2 -Cl 4 /117. BD*( 1)Al 1 -Cl 4 0.76 0.72 0.021 6. BD ( 1)Al 2 -Cl 4 /118. BD*( 1)Al 1 -Cl 5 0.54 0.79 0.019 6. BD ( 1)Al 2 -Cl 4 /119. BD*( 1)Al 1 -Cl 6 0.57 0.79 0.019 6. BD ( 1)Al 2 -Cl 4 /120. BD*( 1)Al 1 -Br 8 1.83 0.69 0.032 6. BD ( 1)Al 2 -Cl 4 /121. BD*( 1)Al 2 -Br 3 1.23 0.77 0.028 6. BD ( 1)Al 2 -Cl 4 /123. BD*( 1)Al 2 -Cl 7 1.30 0.79 0.029 6. BD ( 1)Al 2 -Cl 4 /124. BD*( 1)Al 2 -Br 8 2.79 0.68 0.040 7. BD ( 1)Al 2 -Cl 7 / 66. RY*( 3)Al 2 0.98 1.21 0.031 7. BD ( 1)Al 2 -Cl 7 /121. BD*( 1)Al 2 -Br 3 0.90 0.82 0.025 7. BD ( 1)Al 2 -Cl 7 /122. BD*( 1)Al 2 -Cl 4 1.83 0.76 0.034 7. BD ( 1)Al 2 -Cl 7 /124. BD*( 1)Al 2 -Br 8 1.71 0.73 0.033 8. BD ( 1)Al 2 -Br 8 / 59. RY*( 5)Al 1 0.53 0.91 0.020 8. BD ( 1)Al 2 -Br 8 /117. BD*( 1)Al 1 -Cl 4 2.25 0.57 0.033 8. BD ( 1)Al 2 -Br 8 /118. BD*( 1)Al 1 -Cl 5 0.53 0.64 0.017 8. BD ( 1)Al 2 -Br 8 /119. BD*( 1)Al 1 -Cl 6 0.56 0.64 0.017 8. BD ( 1)Al 2 -Br 8 /120. BD*( 1)Al 1 -Br 8 0.73 0.54 0.018 8. BD ( 1)Al 2 -Br 8 /121. BD*( 1)Al 2 -Br 3 1.62 0.62 0.029 8. BD ( 1)Al 2 -Br 8 /122. BD*( 1)Al 2 -Cl 4 3.30 0.56 0.039 8. BD ( 1)Al 2 -Br 8 /123. BD*( 1)Al 2 -Cl 7 1.76 0.64 0.030 10. CR ( 2)Al 1 /122. BD*( 1)Al 2 -Cl 4 0.96 4.80 0.063 10. CR ( 2)Al 1 /124. BD*( 1)Al 2 -Br 8 0.69 4.78 0.053 15. CR ( 2)Al 2 /117. BD*( 1)Al 1 -Cl 4 0.83 4.81 0.058 15. CR ( 2)Al 2 /120. BD*( 1)Al 1 -Br 8 0.59 4.79 0.049 20. CR ( 2)Cl 4 / 56. RY*( 2)Al 1 0.69 10.71 0.077 20. CR ( 2)Cl 4 / 65. RY*( 2)Al 2 0.78 10.69 0.082 25. CR ( 2)Cl 5 / 55. RY*( 1)Al 1 0.56 10.39 0.068 25. CR ( 2)Cl 5 / 57. RY*( 3)Al 1 1.55 10.38 0.114 25. CR ( 2)Cl 5 / 60. RY*( 6)Al 1 0.68 10.11 0.074 30. CR ( 2)Cl 6 / 55. RY*( 1)Al 1 0.56 10.39 0.068 30. CR ( 2)Cl 6 / 57. RY*( 3)Al 1 1.55 10.37 0.114 30. CR ( 2)Cl 6 / 60. RY*( 6)Al 1 0.53 10.11 0.066 35. CR ( 2)Cl 7 / 66. RY*( 3)Al 2 2.42 10.35 0.142 35. CR ( 2)Cl 7 / 69. RY*( 6)Al 2 0.69 10.20 0.075 39. LP ( 1)Br 3 / 64. RY*( 1)Al 2 1.46 1.11 0.036 39. LP ( 1)Br 3 / 66. RY*( 3)Al 2 1.59 1.09 0.037 39. LP ( 1)Br 3 / 68. RY*( 5)Al 2 1.39 0.93 0.032 39. LP ( 1)Br 3 / 73. RY*( 1)Br 3 1.07 5.74 0.070 39. LP ( 1)Br 3 / 75. RY*( 3)Br 3 0.91 3.44 0.050 39. LP ( 1)Br 3 / 76. RY*( 4)Br 3 1.24 12.24 0.110 39. LP ( 1)Br 3 /123. BD*( 1)Al 2 -Cl 7 0.93 0.72 0.024 40. LP ( 2)Br 3 / 64. RY*( 1)Al 2 1.34 0.80 0.030 40. LP ( 2)Br 3 / 66. RY*( 3)Al 2 0.78 0.78 0.022 40. LP ( 2)Br 3 / 69. RY*( 6)Al 2 0.60 0.64 0.018 40. LP ( 2)Br 3 /122. BD*( 1)Al 2 -Cl 4 3.30 0.33 0.030 40. LP ( 2)Br 3 /123. BD*( 1)Al 2 -Cl 7 6.06 0.41 0.045 40. LP ( 2)Br 3 /124. BD*( 1)Al 2 -Br 8 2.72 0.31 0.026 41. LP ( 3)Br 3 / 65. RY*( 2)Al 2 1.27 0.78 0.029 41. LP ( 3)Br 3 / 67. RY*( 4)Al 2 1.34 0.74 0.029 41. LP ( 3)Br 3 /122. BD*( 1)Al 2 -Cl 4 5.46 0.33 0.039 41. LP ( 3)Br 3 /124. BD*( 1)Al 2 -Br 8 7.01 0.31 0.042 42. LP ( 1)Cl 4 / 56. RY*( 2)Al 1 1.06 1.28 0.033 42. LP ( 1)Cl 4 / 62. RY*( 8)Al 1 0.51 1.09 0.021 42. LP ( 1)Cl 4 / 65. RY*( 2)Al 2 1.20 1.27 0.035 43. LP ( 2)Cl 4 / 66. RY*( 3)Al 2 0.61 0.87 0.021 43. LP ( 2)Cl 4 /118. BD*( 1)Al 1 -Cl 5 2.65 0.51 0.033 43. LP ( 2)Cl 4 /119. BD*( 1)Al 1 -Cl 6 2.64 0.51 0.033 43. LP ( 2)Cl 4 /121. BD*( 1)Al 2 -Br 3 3.08 0.49 0.035 43. LP ( 2)Cl 4 /123. BD*( 1)Al 2 -Cl 7 2.92 0.50 0.034 44. LP ( 1)Cl 5 / 55. RY*( 1)Al 1 0.66 1.42 0.027 44. LP ( 1)Cl 5 / 57. RY*( 3)Al 1 1.68 1.40 0.043 44. LP ( 1)Cl 5 / 60. RY*( 6)Al 1 1.05 1.14 0.031 44. LP ( 1)Cl 5 /119. BD*( 1)Al 1 -Cl 6 1.09 1.00 0.030 45. LP ( 2)Cl 5 / 55. RY*( 1)Al 1 2.30 0.87 0.040 45. LP ( 2)Cl 5 / 57. RY*( 3)Al 1 0.55 0.85 0.020 45. LP ( 2)Cl 5 /117. BD*( 1)Al 1 -Cl 4 3.42 0.37 0.032 45. LP ( 2)Cl 5 /119. BD*( 1)Al 1 -Cl 6 6.26 0.45 0.048 45. LP ( 2)Cl 5 /120. BD*( 1)Al 1 -Br 8 2.70 0.35 0.028 46. LP ( 3)Cl 5 / 56. RY*( 2)Al 1 1.54 0.83 0.032 46. LP ( 3)Cl 5 / 58. RY*( 4)Al 1 1.98 0.80 0.036 46. LP ( 3)Cl 5 /117. BD*( 1)Al 1 -Cl 4 5.64 0.37 0.042 46. LP ( 3)Cl 5 /120. BD*( 1)Al 1 -Br 8 7.20 0.35 0.045 47. LP ( 1)Cl 6 / 55. RY*( 1)Al 1 0.66 1.42 0.027 47. LP ( 1)Cl 6 / 57. RY*( 3)Al 1 1.67 1.40 0.043 47. LP ( 1)Cl 6 / 60. RY*( 6)Al 1 0.84 1.14 0.028 47. LP ( 1)Cl 6 /118. BD*( 1)Al 1 -Cl 5 1.08 1.00 0.030 48. LP ( 2)Cl 6 / 55. RY*( 1)Al 1 2.29 0.87 0.040 48. LP ( 2)Cl 6 / 57. RY*( 3)Al 1 0.55 0.85 0.020 48. LP ( 2)Cl 6 /117. BD*( 1)Al 1 -Cl 4 3.41 0.37 0.032 48. LP ( 2)Cl 6 /118. BD*( 1)Al 1 -Cl 5 6.26 0.45 0.048 48. LP ( 2)Cl 6 /120. BD*( 1)Al 1 -Br 8 2.70 0.35 0.028 49. LP ( 3)Cl 6 / 56. RY*( 2)Al 1 1.54 0.83 0.032 49. LP ( 3)Cl 6 / 58. RY*( 4)Al 1 1.98 0.80 0.036 49. LP ( 3)Cl 6 /117. BD*( 1)Al 1 -Cl 4 5.65 0.37 0.042 49. LP ( 3)Cl 6 /120. BD*( 1)Al 1 -Br 8 7.19 0.35 0.045 50. LP ( 1)Cl 7 / 66. RY*( 3)Al 2 3.29 1.36 0.060 50. LP ( 1)Cl 7 / 69. RY*( 6)Al 2 0.96 1.21 0.031 50. LP ( 1)Cl 7 /121. BD*( 1)Al 2 -Br 3 1.22 0.98 0.031 51. LP ( 2)Cl 7 / 64. RY*( 1)Al 2 3.65 0.83 0.050 51. LP ( 2)Cl 7 / 68. RY*( 5)Al 2 0.66 0.65 0.019 51. LP ( 2)Cl 7 / 73. RY*( 1)Br 3 0.72 5.46 0.057 51. LP ( 2)Cl 7 / 75. RY*( 3)Br 3 0.72 3.15 0.043 51. LP ( 2)Cl 7 / 76. RY*( 4)Br 3 0.80 11.96 0.089 51. LP ( 2)Cl 7 /121. BD*( 1)Al 2 -Br 3 7.31 0.43 0.050 51. LP ( 2)Cl 7 /122. BD*( 1)Al 2 -Cl 4 3.61 0.36 0.033 51. LP ( 2)Cl 7 /124. BD*( 1)Al 2 -Br 8 2.90 0.34 0.029 52. LP ( 3)Cl 7 / 65. RY*( 2)Al 2 1.57 0.81 0.032 52. LP ( 3)Cl 7 / 67. RY*( 4)Al 2 2.16 0.78 0.037 52. LP ( 3)Cl 7 /122. BD*( 1)Al 2 -Cl 4 5.69 0.36 0.041 52. LP ( 3)Cl 7 /124. BD*( 1)Al 2 -Br 8 7.32 0.34 0.045 53. LP ( 1)Br 8 / 56. RY*( 2)Al 1 1.06 1.09 0.030 53. LP ( 1)Br 8 / 61. RY*( 7)Al 1 0.60 0.82 0.020 53. LP ( 1)Br 8 / 64. RY*( 1)Al 2 0.55 1.09 0.022 53. LP ( 1)Br 8 / 65. RY*( 2)Al 2 1.24 1.07 0.033 53. LP ( 1)Br 8 / 70. RY*( 7)Al 2 0.65 0.85 0.021 53. LP ( 1)Br 8 /113. RY*( 1)Br 8 1.02 9.23 0.087 53. LP ( 1)Br 8 /116. RY*( 4)Br 8 1.02 11.61 0.098 54. LP ( 2)Br 8 / 66. RY*( 3)Al 2 0.57 0.83 0.020 54. LP ( 2)Br 8 / 73. RY*( 1)Br 3 0.50 5.47 0.047 54. LP ( 2)Br 8 / 76. RY*( 4)Br 3 0.51 11.97 0.071 54. LP ( 2)Br 8 /118. BD*( 1)Al 1 -Cl 5 2.62 0.47 0.031 54. LP ( 2)Br 8 /119. BD*( 1)Al 1 -Cl 6 2.61 0.47 0.031 54. LP ( 2)Br 8 /121. BD*( 1)Al 2 -Br 3 3.11 0.44 0.033 54. LP ( 2)Br 8 /123. BD*( 1)Al 2 -Cl 7 2.91 0.46 0.033 117. BD*( 1)Al 1 -Cl 4 / 55. RY*( 1)Al 1 0.96 0.50 0.071 117. BD*( 1)Al 1 -Cl 4 / 56. RY*( 2)Al 1 3.24 0.45 0.124 117. BD*( 1)Al 1 -Cl 4 / 83. RY*( 7)Cl 4 1.09 0.87 0.108 117. BD*( 1)Al 1 -Cl 4 /118. BD*( 1)Al 1 -Cl 5 2.29 0.08 0.037 117. BD*( 1)Al 1 -Cl 4 /119. BD*( 1)Al 1 -Cl 6 2.29 0.08 0.037 120. BD*( 1)Al 1 -Br 8 / 56. RY*( 2)Al 1 0.83 0.48 0.065 120. BD*( 1)Al 1 -Br 8 /113. RY*( 1)Br 8 0.75 8.62 0.282 120. BD*( 1)Al 1 -Br 8 /115. RY*( 3)Br 8 0.54 0.75 0.071 120. BD*( 1)Al 1 -Br 8 /116. RY*( 4)Br 8 0.62 11.00 0.290 120. BD*( 1)Al 1 -Br 8 /117. BD*( 1)Al 1 -Cl 4 2.73 0.03 0.021 120. BD*( 1)Al 1 -Br 8 /118. BD*( 1)Al 1 -Cl 5 1.78 0.10 0.038 120. BD*( 1)Al 1 -Br 8 /119. BD*( 1)Al 1 -Cl 6 1.78 0.10 0.038 120. BD*( 1)Al 1 -Br 8 /122. BD*( 1)Al 2 -Cl 4 2.15 0.02 0.014 122. BD*( 1)Al 2 -Cl 4 / 64. RY*( 1)Al 2 0.90 0.47 0.064 122. BD*( 1)Al 2 -Cl 4 / 65. RY*( 2)Al 2 3.48 0.45 0.123 122. BD*( 1)Al 2 -Cl 4 / 83. RY*( 7)Cl 4 1.10 0.88 0.105 122. BD*( 1)Al 2 -Cl 4 /121. BD*( 1)Al 2 -Br 3 3.14 0.07 0.039 122. BD*( 1)Al 2 -Cl 4 /123. BD*( 1)Al 2 -Cl 7 2.11 0.08 0.035 124. BD*( 1)Al 2 -Br 8 / 65. RY*( 2)Al 2 0.86 0.47 0.063 124. BD*( 1)Al 2 -Br 8 / 70. RY*( 7)Al 2 0.62 0.24 0.041 124. BD*( 1)Al 2 -Br 8 /113. RY*( 1)Br 8 1.05 8.63 0.319 124. BD*( 1)Al 2 -Br 8 /116. RY*( 4)Br 8 0.82 11.00 0.318 124. BD*( 1)Al 2 -Br 8 /117. BD*( 1)Al 1 -Cl 4 1.12 0.03 0.015 124. BD*( 1)Al 2 -Br 8 /121. BD*( 1)Al 2 -Br 3 2.33 0.09 0.039 124. BD*( 1)Al 2 -Br 8 /122. BD*( 1)Al 2 -Cl 4 2.86 0.02 0.019 124. BD*( 1)Al 2 -Br 8 /123. BD*( 1)Al 2 -Cl 7 1.72 0.10 0.035 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Al2Cl4Br2) 1. BD ( 1)Al 1 -Cl 4 1.96819 -0.67061 120(g),124(v),118(g),119(g) 122(g),121(v),69(v),64(v) 2. BD ( 1)Al 1 -Cl 5 1.97679 -0.72271 117(g),120(g),119(g),57(g) 3. BD ( 1)Al 1 -Cl 6 1.97678 -0.72278 117(g),120(g),118(g),57(g) 4. BD ( 1)Al 1 -Br 8 1.96123 -0.52825 117(g),122(v),118(g),119(g) 124(g),121(v) 5. BD ( 1)Al 2 -Br 3 1.96854 -0.55527 122(g),124(g),123(g) 6. BD ( 1)Al 2 -Cl 4 1.96849 -0.68332 124(g),120(v),123(g),121(g) 117(g),59(v),119(v),118(v) 7. BD ( 1)Al 2 -Cl 7 1.97624 -0.73501 122(g),124(g),66(g),121(g) 8. BD ( 1)Al 2 -Br 8 1.96157 -0.53474 122(g),117(v),123(g),121(g) 120(g),119(v),59(v),118(v) 9. CR ( 1)Al 1 2.00000 -55.59672 10. CR ( 2)Al 1 1.99949 -4.77856 122(v),124(v) 11. CR ( 3)Al 1 1.99993 -2.79934 12. CR ( 4)Al 1 1.99996 -2.79638 13. CR ( 5)Al 1 1.99992 -2.80133 14. CR ( 1)Al 2 2.00000 -55.59571 15. CR ( 2)Al 2 1.99957 -4.78226 117(v),120(v) 16. CR ( 3)Al 2 1.99994 -2.80094 17. CR ( 4)Al 2 1.99996 -2.79809 18. CR ( 5)Al 2 1.99993 -2.80248 19. CR ( 1)Cl 4 2.00000 -100.55746 20. CR ( 2)Cl 4 1.99979 -10.22372 65(v),56(v) 21. CR ( 3)Cl 4 1.99994 -7.28062 22. CR ( 4)Cl 4 1.99998 -7.27703 23. CR ( 5)Cl 4 1.99997 -7.27997 24. CR ( 1)Cl 5 2.00000 -100.79575 25. CR ( 2)Cl 5 1.99977 -9.86390 57(v),60(v),55(v) 26. CR ( 3)Cl 5 1.99998 -7.22205 27. CR ( 4)Cl 5 1.99994 -7.22571 28. CR ( 5)Cl 5 1.99999 -7.22189 29. CR ( 1)Cl 6 2.00000 -100.79959 30. CR ( 2)Cl 6 1.99977 -9.86025 57(v),55(v),60(v) 31. CR ( 3)Cl 6 1.99996 -7.22380 32. CR ( 4)Cl 6 1.99996 -7.22407 33. CR ( 5)Cl 6 1.99999 -7.22200 34. CR ( 1)Cl 7 2.00000 -100.77439 35. CR ( 2)Cl 7 1.99977 -9.87582 66(v),69(v) 36. CR ( 3)Cl 7 1.99998 -7.22252 37. CR ( 4)Cl 7 1.99994 -7.22624 38. CR ( 5)Cl 7 1.99999 -7.22241 39. LP ( 1)Br 3 1.97813 -0.62272 66(v),64(v),68(v),76(g) 73(g),123(v),75(g) 40. LP ( 2)Br 3 1.92592 -0.31069 123(v),122(v),124(v),64(v) 66(v),69(v) 41. LP ( 3)Br 3 1.91767 -0.31164 124(v),122(v),67(v),65(v) 42. LP ( 1)Cl 4 1.98117 -0.80159 65(v),56(v),62(v) 43. LP ( 2)Cl 4 1.95298 -0.39715 121(v),123(v),118(v),119(v) 66(v) 44. LP ( 1)Cl 5 1.98419 -0.89093 57(v),119(v),60(v),55(v) 45. LP ( 2)Cl 5 1.93201 -0.34218 119(v),117(v),120(v),55(v) 57(v) 46. LP ( 3)Cl 5 1.92510 -0.34301 120(v),117(v),58(v),56(v) 47. LP ( 1)Cl 6 1.98420 -0.89096 57(v),118(v),60(v),55(v) 48. LP ( 2)Cl 6 1.93203 -0.34224 118(v),117(v),120(v),55(v) 57(v) 49. LP ( 3)Cl 6 1.92507 -0.34307 120(v),117(v),58(v),56(v) 50. LP ( 1)Cl 7 1.98219 -0.88867 66(v),121(v),69(v) 51. LP ( 2)Cl 7 1.92995 -0.34122 121(v),122(v),64(v),124(v) 76(r),75(r),73(r),68(v) 52. LP ( 3)Cl 7 1.92300 -0.34300 124(v),122(v),67(v),65(v) 53. LP ( 1)Br 8 1.97978 -0.60474 65(v),56(v),116(g),113(g) 70(v),61(v),64(v) 54. LP ( 2)Br 8 1.94836 -0.35522 121(v),123(v),118(v),119(v) 66(v),76(r),73(r) 55. RY*( 1)Al 1 0.02346 0.52938 56. RY*( 2)Al 1 0.02131 0.48311 57. RY*( 3)Al 1 0.01806 0.51266 58. RY*( 4)Al 1 0.00961 0.46093 59. RY*( 5)Al 1 0.00400 0.37380 60. RY*( 6)Al 1 0.00391 0.25088 61. RY*( 7)Al 1 0.00274 0.22026 62. RY*( 8)Al 1 0.00182 0.29071 63. RY*( 9)Al 1 0.00073 0.19109 64. RY*( 1)Al 2 0.02529 0.48897 65. RY*( 2)Al 2 0.02252 0.46829 66. RY*( 3)Al 2 0.02131 0.47131 67. RY*( 4)Al 2 0.00912 0.43330 68. RY*( 5)Al 2 0.00558 0.30979 69. RY*( 6)Al 2 0.00402 0.32542 70. RY*( 7)Al 2 0.00289 0.24207 71. RY*( 8)Al 2 0.00214 0.32361 72. RY*( 9)Al 2 0.00102 0.22190 73. RY*( 1)Br 3 0.00011 5.11388 74. RY*( 2)Br 3 0.00009 1.18071 75. RY*( 3)Br 3 0.00007 2.81296 76. RY*( 4)Br 3 0.00002 11.61888 77. RY*( 1)Cl 4 0.00094 0.72619 78. RY*( 2)Cl 4 0.00050 0.79453 79. RY*( 3)Cl 4 0.00033 0.79960 80. RY*( 4)Cl 4 0.00023 0.59921 81. RY*( 5)Cl 4 0.00016 0.71333 82. RY*( 6)Cl 4 0.00017 0.63529 83. RY*( 7)Cl 4 0.00009 0.90234 84. RY*( 8)Cl 4 0.00006 0.78862 85. RY*( 9)Cl 4 0.00004 0.52243 86. RY*( 1)Cl 5 0.00041 0.83541 87. RY*( 2)Cl 5 0.00014 0.61911 88. RY*( 3)Cl 5 0.00014 0.54971 89. RY*( 4)Cl 5 0.00011 0.76431 90. RY*( 5)Cl 5 0.00008 0.82008 91. RY*( 6)Cl 5 0.00005 0.66667 92. RY*( 7)Cl 5 0.00001 0.72067 93. RY*( 8)Cl 5 0.00001 0.85222 94. RY*( 9)Cl 5 0.00001 0.83930 95. RY*( 1)Cl 6 0.00042 0.83261 96. RY*( 2)Cl 6 0.00014 0.55110 97. RY*( 3)Cl 6 0.00014 0.62564 98. RY*( 4)Cl 6 0.00011 0.75330 99. RY*( 5)Cl 6 0.00008 0.81948 100. RY*( 6)Cl 6 0.00005 0.66729 101. RY*( 7)Cl 6 0.00001 0.85249 102. RY*( 8)Cl 6 0.00001 0.74330 103. RY*( 9)Cl 6 0.00001 0.81970 104. RY*( 1)Cl 7 0.00048 0.80965 105. RY*( 2)Cl 7 0.00018 0.52650 106. RY*( 3)Cl 7 0.00014 0.64170 107. RY*( 4)Cl 7 0.00012 0.72931 108. RY*( 5)Cl 7 0.00008 0.85516 109. RY*( 6)Cl 7 0.00005 0.70209 110. RY*( 7)Cl 7 0.00001 0.71053 111. RY*( 8)Cl 7 0.00001 0.84962 112. RY*( 9)Cl 7 0.00001 0.83111 113. RY*( 1)Br 8 0.00025 8.62504 114. RY*( 2)Br 8 0.00014 0.56897 115. RY*( 3)Br 8 0.00010 0.75660 116. RY*( 4)Br 8 0.00001 11.00166 117. BD*( 1)Al 1 -Cl 4 0.12920 0.03174 122(g),56(g),118(g),119(g) 120(g),83(g),55(g),124(v) 118. BD*( 1)Al 1 -Cl 5 0.07595 0.10984 119. BD*( 1)Al 1 -Cl 6 0.07600 0.10978 120. BD*( 1)Al 1 -Br 8 0.12991 0.00540 117(g),118(g),119(g),122(v) 113(g),56(g),116(g),115(g) 121. BD*( 1)Al 2 -Br 3 0.07923 0.08849 122. BD*( 1)Al 2 -Cl 4 0.14084 0.02195 117(g),65(g),121(g),124(g) 123(g),120(v),83(g),64(g) 123. BD*( 1)Al 2 -Cl 7 0.08454 0.10214 124. BD*( 1)Al 2 -Br 8 0.14149 -0.00157 121(g),122(g),123(g),113(g) 116(g),65(g),70(g),117(v) 120(g) ------------------------------- Total Lewis 162.95701 ( 99.3640%) Valence non-Lewis 0.85715 ( 0.5227%) Rydberg non-Lewis 0.18583 ( 0.1133%) ------------------------------- Total unit 1 164.00000 (100.0000%) Charge unit 1 0.00000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. 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 -0.000009553 -0.000007195 0.000044654 2 13 -0.000016378 0.000049807 0.000048983 3 35 0.000008997 -0.000031857 -0.000000299 4 17 0.000003451 -0.000003550 -0.000060282 5 17 -0.000004918 -0.000005452 -0.000001734 6 17 -0.000003232 0.000014337 -0.000002384 7 17 0.000022692 -0.000005268 -0.000006550 8 35 -0.000001059 -0.000010822 -0.000022389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060282 RMS 0.000023738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048947 RMS 0.000019376 Search for a local minimum. Step number 1 out of a maximum of 44 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 0.07976 0.08122 0.09989 0.11416 Eigenvalues --- 0.13677 0.13736 0.13743 0.13758 0.14686 Eigenvalues --- 0.15113 0.16057 0.16622 0.17700 0.25000 Eigenvalues --- 0.25690 0.25798 0.25799 RFO step: Lambda=-7.75592938D-08 EMin= 2.30000007D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00034413 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34845 0.00002 0.00000 0.00013 0.00013 4.34857 R2 3.95519 0.00000 0.00000 0.00002 0.00002 3.95521 R3 3.95520 0.00001 0.00000 0.00003 0.00003 3.95524 R4 4.69135 -0.00002 0.00000 -0.00030 -0.00030 4.69105 R5 4.30033 0.00002 0.00000 0.00015 0.00015 4.30048 R6 4.35266 0.00003 0.00000 0.00019 0.00019 4.35284 R7 3.95787 -0.00001 0.00000 -0.00004 -0.00004 3.95782 R8 4.69860 -0.00002 0.00000 -0.00026 -0.00026 4.69835 A1 1.91393 -0.00001 0.00000 -0.00003 -0.00003 1.91390 A2 1.91448 -0.00002 0.00000 -0.00011 -0.00011 1.91437 A3 1.58904 0.00003 0.00000 0.00010 0.00010 1.58914 A4 2.12453 0.00002 0.00000 0.00008 0.00008 2.12462 A5 1.92321 -0.00001 0.00000 0.00000 0.00000 1.92321 A6 1.92395 -0.00001 0.00000 -0.00004 -0.00004 1.92391 A7 1.92179 -0.00003 0.00000 -0.00018 -0.00018 1.92162 A8 2.11907 0.00005 0.00000 0.00027 0.00027 2.11934 A9 1.93377 -0.00003 0.00000 -0.00015 -0.00015 1.93361 A10 1.91028 -0.00002 0.00000 -0.00012 -0.00012 1.91016 A11 1.58643 0.00002 0.00000 0.00007 0.00007 1.58651 A12 1.91870 0.00000 0.00000 0.00004 0.00004 1.91875 A13 1.62870 -0.00004 0.00000 -0.00018 -0.00018 1.62851 A14 1.47902 -0.00001 0.00000 0.00001 0.00001 1.47903 D1 1.95321 0.00000 0.00000 0.00032 0.00032 1.95353 D2 -1.95398 0.00000 0.00000 0.00031 0.00031 -1.95367 D3 0.00006 0.00000 0.00000 0.00029 0.00029 0.00035 D4 -0.00006 0.00000 0.00000 -0.00027 -0.00027 -0.00032 D5 -1.94475 0.00000 0.00000 -0.00027 -0.00027 -1.94502 D6 1.94534 -0.00001 0.00000 -0.00035 -0.00035 1.94499 D7 -1.96485 0.00002 0.00000 -0.00012 -0.00012 -1.96497 D8 1.94666 0.00000 0.00000 -0.00023 -0.00023 1.94643 D9 -0.00006 0.00000 0.00000 -0.00029 -0.00029 -0.00035 D10 1.95393 -0.00002 0.00000 0.00008 0.00008 1.95401 D11 0.00005 0.00000 0.00000 0.00027 0.00027 0.00032 D12 -1.93895 0.00002 0.00000 0.00036 0.00036 -1.93858 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001173 0.001800 YES RMS Displacement 0.000344 0.001200 YES Predicted change in Energy=-3.878035D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 2.3011 -DE/DX = 0.0 ! ! R2 R(1,5) 2.093 -DE/DX = 0.0 ! ! R3 R(1,6) 2.093 -DE/DX = 0.0 ! ! R4 R(1,8) 2.4826 -DE/DX = 0.0 ! ! R5 R(2,3) 2.2756 -DE/DX = 0.0 ! ! R6 R(2,4) 2.3033 -DE/DX = 0.0 ! ! R7 R(2,7) 2.0944 -DE/DX = 0.0 ! ! R8 R(2,8) 2.4864 -DE/DX = 0.0 ! ! A1 A(4,1,5) 109.6604 -DE/DX = 0.0 ! ! A2 A(4,1,6) 109.6915 -DE/DX = 0.0 ! ! A3 A(4,1,8) 91.0453 -DE/DX = 0.0 ! ! A4 A(5,1,6) 121.7267 -DE/DX = 0.0 ! ! A5 A(5,1,8) 110.1916 -DE/DX = 0.0 ! ! A6 A(6,1,8) 110.2341 -DE/DX = 0.0 ! ! A7 A(3,2,4) 110.1105 -DE/DX = 0.0 ! ! A8 A(3,2,7) 121.4139 -DE/DX = 0.0 ! ! A9 A(3,2,8) 110.7966 -DE/DX = 0.0 ! ! A10 A(4,2,7) 109.4512 -DE/DX = 0.0 ! ! A11 A(4,2,8) 90.896 -DE/DX = 0.0 ! ! A12 A(7,2,8) 109.9336 -DE/DX = 0.0 ! ! A13 A(1,4,2) 93.3174 -DE/DX = 0.0 ! ! A14 A(1,8,2) 84.7414 -DE/DX = 0.0 ! ! D1 D(5,1,4,2) 111.9108 -DE/DX = 0.0 ! ! D2 D(6,1,4,2) -111.9547 -DE/DX = 0.0 ! ! D3 D(8,1,4,2) 0.0034 -DE/DX = 0.0 ! ! D4 D(4,1,8,2) -0.0032 -DE/DX = 0.0 ! ! D5 D(5,1,8,2) -111.4257 -DE/DX = 0.0 ! ! D6 D(6,1,8,2) 111.46 -DE/DX = 0.0 ! ! D7 D(3,2,4,1) -112.5774 -DE/DX = 0.0 ! ! D8 D(7,2,4,1) 111.5356 -DE/DX = 0.0 ! ! D9 D(8,2,4,1) -0.0034 -DE/DX = 0.0 ! ! D10 D(3,2,8,1) 111.9521 -DE/DX = 0.0 ! ! D11 D(4,2,8,1) 0.0031 -DE/DX = 0.0 ! ! D12 D(7,2,8,1) -111.0934 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.986478 -0.238218 -0.242275 2 13 0 -1.274627 0.521076 -0.192766 3 35 0 -2.823749 -1.144208 -0.118056 4 17 0 0.313268 0.054304 -1.794648 5 17 0 2.563054 -2.249767 -0.198970 6 17 0 3.389150 1.305263 -0.417886 7 17 0 -1.840240 2.532525 -0.336704 8 35 0 0.409949 0.241446 1.614487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.348699 0.000000 3 Br 4.896379 2.275639 0.000000 4 Cl 2.301100 2.303326 3.753434 0.000000 5 Cl 2.092999 4.733435 5.499678 3.593949 0.000000 6 Cl 2.093003 4.734601 6.685052 3.594638 3.656309 7 Cl 4.725432 2.094412 3.812278 3.592322 6.502175 8 Br 2.482556 2.486394 3.921549 3.415636 3.759073 6 7 8 6 Cl 0.000000 7 Cl 5.372084 0.000000 8 Br 3.760038 3.757598 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 1.986478 -0.238218 -0.242275 2 13 0 -1.274627 0.521076 -0.192766 3 35 0 -2.823749 -1.144208 -0.118056 4 17 0 0.313268 0.054304 -1.794648 5 17 0 2.563054 -2.249767 -0.198970 6 17 0 3.389150 1.305263 -0.417886 7 17 0 -1.840240 2.532525 -0.336704 8 35 0 0.409949 0.241446 1.614487 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5552216 0.2689714 0.2380483 1|1| IMPERIAL COLLEGE-SKCH-135-021|FOpt|RB3LYP|Gen|Al2Br2Cl4|JWY17|24- May-2019|0||# opt freq b3lyp/gen pop=(nbo,full) geom=connectivity gfin put integral=grid=ultrafine pseudo=read||Al2Cl4Br2 Opt Mix Br||0,1|Al, 1.986478,-0.238218,-0.242275|Al,-1.274627,0.521076,-0.192766|Br,-2.823 749,-1.144208,-0.118056|Cl,0.313268,0.054304,-1.794648|Cl,2.563054,-2. 249767,-0.19897|Cl,3.38915,1.305263,-0.417886|Cl,-1.84024,2.532525,-0. 336704|Br,0.409949,0.241446,1.614487||Version=EM64W-G09RevD.01|State=1 -A|HF=-2352.4111072|RMSD=2.109e-009|RMSF=2.374e-005|Dipole=0.0459017,0 .0249858,-0.0174998|Quadrupole=-3.6120367,-2.2001355,5.8121722,0.16224 58,0.2239638,0.421062|PG=C01 [X(Al2Br2Cl4)]||@ ABSOLUTISM, OBSOLETISM -- IF IT WORKS, IT'S OUT OF DATE -- STAFFORD BEER Job cpu time: 0 days 0 hours 0 minutes 31.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri May 24 11:47:36 2019. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------ #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq ------------------------------------------------------------------ 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=7,6=2,11=2,14=-4,16=1,17=8,24=10,25=1,30=1,67=1,70=2,71=2,74=-5,75=-5,82=7,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jwy17\Desktop\Inorg Year2\AL2CL4BR2_OPT_BRMIX_JWY17.chk" -------------------- Al2Cl4Br2 Opt Mix Br -------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Al,0,1.986478,-0.238218,-0.242275 Al,0,-1.274627,0.521076,-0.192766 Br,0,-2.823749,-1.144208,-0.118056 Cl,0,0.313268,0.054304,-1.794648 Cl,0,2.563054,-2.249767,-0.19897 Cl,0,3.38915,1.305263,-0.417886 Cl,0,-1.84024,2.532525,-0.336704 Br,0,0.409949,0.241446,1.614487 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 2.3011 calculate D2E/DX2 analytically ! ! R2 R(1,5) 2.093 calculate D2E/DX2 analytically ! ! R3 R(1,6) 2.093 calculate D2E/DX2 analytically ! ! R4 R(1,8) 2.4826 calculate D2E/DX2 analytically ! ! R5 R(2,3) 2.2756 calculate D2E/DX2 analytically ! ! R6 R(2,4) 2.3033 calculate D2E/DX2 analytically ! ! R7 R(2,7) 2.0944 calculate D2E/DX2 analytically ! ! R8 R(2,8) 2.4864 calculate D2E/DX2 analytically ! ! A1 A(4,1,5) 109.6604 calculate D2E/DX2 analytically ! ! A2 A(4,1,6) 109.6915 calculate D2E/DX2 analytically ! ! A3 A(4,1,8) 91.0453 calculate D2E/DX2 analytically ! ! A4 A(5,1,6) 121.7267 calculate D2E/DX2 analytically ! ! A5 A(5,1,8) 110.1916 calculate D2E/DX2 analytically ! ! A6 A(6,1,8) 110.2341 calculate D2E/DX2 analytically ! ! A7 A(3,2,4) 110.1105 calculate D2E/DX2 analytically ! ! A8 A(3,2,7) 121.4139 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 110.7966 calculate D2E/DX2 analytically ! ! A10 A(4,2,7) 109.4512 calculate D2E/DX2 analytically ! ! A11 A(4,2,8) 90.896 calculate D2E/DX2 analytically ! ! A12 A(7,2,8) 109.9336 calculate D2E/DX2 analytically ! ! A13 A(1,4,2) 93.3174 calculate D2E/DX2 analytically ! ! A14 A(1,8,2) 84.7414 calculate D2E/DX2 analytically ! ! D1 D(5,1,4,2) 111.9108 calculate D2E/DX2 analytically ! ! D2 D(6,1,4,2) -111.9547 calculate D2E/DX2 analytically ! ! D3 D(8,1,4,2) 0.0034 calculate D2E/DX2 analytically ! ! D4 D(4,1,8,2) -0.0032 calculate D2E/DX2 analytically ! ! D5 D(5,1,8,2) -111.4257 calculate D2E/DX2 analytically ! ! D6 D(6,1,8,2) 111.46 calculate D2E/DX2 analytically ! ! D7 D(3,2,4,1) -112.5774 calculate D2E/DX2 analytically ! ! D8 D(7,2,4,1) 111.5356 calculate D2E/DX2 analytically ! ! D9 D(8,2,4,1) -0.0034 calculate D2E/DX2 analytically ! ! D10 D(3,2,8,1) 111.9521 calculate D2E/DX2 analytically ! ! D11 D(4,2,8,1) 0.0031 calculate D2E/DX2 analytically ! ! D12 D(7,2,8,1) -111.0934 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.986478 -0.238218 -0.242275 2 13 0 -1.274627 0.521076 -0.192766 3 35 0 -2.823749 -1.144208 -0.118056 4 17 0 0.313268 0.054304 -1.794648 5 17 0 2.563054 -2.249767 -0.198970 6 17 0 3.389150 1.305263 -0.417886 7 17 0 -1.840240 2.532525 -0.336704 8 35 0 0.409949 0.241446 1.614487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.348699 0.000000 3 Br 4.896379 2.275639 0.000000 4 Cl 2.301100 2.303326 3.753434 0.000000 5 Cl 2.092999 4.733435 5.499678 3.593949 0.000000 6 Cl 2.093003 4.734601 6.685052 3.594638 3.656309 7 Cl 4.725432 2.094412 3.812278 3.592322 6.502175 8 Br 2.482556 2.486394 3.921549 3.415636 3.759073 6 7 8 6 Cl 0.000000 7 Cl 5.372084 0.000000 8 Br 3.760038 3.757598 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 1.986478 -0.238218 -0.242275 2 13 0 -1.274627 0.521076 -0.192766 3 35 0 -2.823749 -1.144208 -0.118056 4 17 0 0.313268 0.054304 -1.794648 5 17 0 2.563054 -2.249767 -0.198970 6 17 0 3.389150 1.305263 -0.417886 7 17 0 -1.840240 2.532525 -0.336704 8 35 0 0.409949 0.241446 1.614487 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5552216 0.2689714 0.2380483 Basis read from chk: "\\icnas1.cc.ic.ac.uk\jwy17\Desktop\Inorg Year2\AL2CL4BR2_O PT_BRMIX_JWY17.chk" (5D, 7F) Pseudo-potential data read from chk file. AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 4 0 S 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 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 8 0 S 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 790.7659343059 Hartrees. Warning! Br atom 3 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= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.79D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jwy17\Desktop\Inorg Year2\AL2CL4BR2_OPT_BRMIX_JWY17.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41110724 A.U. after 1 cycles NFock= 1 Conv=0.76D-09 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 124 NBasis= 124 NAE= 54 NBE= 54 NFC= 0 NFV= 0 NROrb= 124 NOA= 54 NOB= 54 NVA= 70 NVB= 70 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 6 Len= 172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=31162680. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 1.40D-14 3.70D-09 XBig12= 9.44D+01 2.94D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.40D-14 3.70D-09 XBig12= 1.01D+01 6.93D-01. 24 vectors produced by pass 2 Test12= 1.40D-14 3.70D-09 XBig12= 1.44D-01 6.66D-02. 24 vectors produced by pass 3 Test12= 1.40D-14 3.70D-09 XBig12= 3.22D-03 1.16D-02. 24 vectors produced by pass 4 Test12= 1.40D-14 3.70D-09 XBig12= 5.34D-06 4.37D-04. 23 vectors produced by pass 5 Test12= 1.40D-14 3.70D-09 XBig12= 1.03D-08 1.61D-05. 5 vectors produced by pass 6 Test12= 1.40D-14 3.70D-09 XBig12= 1.33D-11 5.49D-07. 3 vectors produced by pass 7 Test12= 1.40D-14 3.70D-09 XBig12= 1.70D-14 1.57D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 151 with 27 vectors. Isotropic polarizability for W= 0.000000 106.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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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eigenvalues -- 0.20597 0.29669 0.32480 0.33243 0.33570 Alpha virt. eigenvalues -- 0.33705 0.34492 0.36735 0.39388 0.39702 Alpha virt. eigenvalues -- 0.43017 0.43557 0.44026 0.46708 0.47137 Alpha virt. eigenvalues -- 0.49452 0.50941 0.51695 0.53549 0.53893 Alpha virt. eigenvalues -- 0.56048 0.57057 0.58879 0.59649 0.60943 Alpha virt. eigenvalues -- 0.61467 0.62789 0.64012 0.64568 0.65286 Alpha virt. eigenvalues -- 0.66667 0.68781 0.74493 0.81031 0.82828 Alpha virt. eigenvalues -- 0.83895 0.85054 0.85178 0.85417 0.85532 Alpha virt. eigenvalues -- 0.85965 0.87228 0.91796 0.92484 0.93953 Alpha virt. eigenvalues -- 0.96243 0.97544 1.00931 1.05250 1.09480 Alpha virt. eigenvalues -- 1.23091 1.24787 1.27593 19.27159 19.58325 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.59199-101.53744-101.53710-101.53701 -56.16139 1 1 Al 1S -0.00001 0.00000 0.00000 0.00000 0.01626 2 2S 0.00003 -0.00003 0.00002 0.00001 0.00017 3 2PX -0.00002 0.00001 -0.00001 0.00000 -0.00002 4 2PY 0.00000 0.00000 -0.00002 0.00002 0.00001 5 2PZ -0.00001 0.00000 0.00000 -0.00001 0.00000 6 3S -0.00018 -0.00014 0.00003 0.00001 -0.00031 7 3PX 0.00031 -0.00004 -0.00027 -0.00016 0.00027 8 3PY -0.00006 0.00001 -0.00020 0.00030 -0.00006 9 3PZ 0.00025 -0.00001 0.00008 0.00005 0.00003 10 4S -0.00106 0.00102 -0.00245 -0.00238 0.00024 11 4PX 0.00049 -0.00035 -0.00023 0.00033 0.00002 12 4PY -0.00006 0.00057 -0.00135 0.00129 0.00010 13 4PZ 0.00049 0.00004 0.00014 -0.00001 0.00008 14 5D 0 0.00002 0.00000 0.00003 0.00003 0.00004 15 5D+1 -0.00014 -0.00001 -0.00002 -0.00003 -0.00005 16 5D-1 0.00003 0.00000 0.00002 0.00000 0.00001 17 5D+2 -0.00005 0.00002 -0.00001 0.00000 -0.00007 18 5D-2 0.00002 0.00001 -0.00001 0.00001 0.00004 19 2 Al 1S -0.00001 0.00000 0.00000 0.00000 0.99709 20 2S 0.00002 0.00002 -0.00003 -0.00003 0.01097 21 2PX 0.00002 0.00000 -0.00001 -0.00001 0.00004 22 2PY 0.00000 -0.00002 0.00000 0.00000 0.00003 23 2PZ -0.00001 0.00000 0.00000 0.00000 -0.00003 24 3S -0.00019 0.00007 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123 4PY -0.00094 0.00000 0.00001 0.00001 0.00000 124 4PZ -0.00027 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 5D-2 0.00136 117 8 Br 1S 0.00000 0.16496 118 2S 0.00000 0.32117 1.20621 119 3PX 0.00000 0.00000 0.00000 0.53516 120 3PY 0.00000 0.00000 0.00000 0.00000 0.61362 121 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4PX 0.00000 0.00000 0.00000 0.28599 0.00000 123 4PY 0.00000 0.00000 0.00000 0.00000 0.37436 124 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 121 3PZ 0.54044 122 4PX 0.00000 0.33709 123 4PY 0.00000 0.00000 0.49638 124 4PZ 0.29616 0.00000 0.00000 0.35360 Gross orbital populations: 1 1 1 Al 1S 1.99969 2 2S 1.99543 3 2PX 1.98739 4 2PY 1.98849 5 2PZ 1.98722 6 3S 0.81557 7 3PX 0.42225 8 3PY 0.50550 9 3PZ 0.34028 10 4S -0.04008 11 4PX 0.06251 12 4PY 0.03674 13 4PZ 0.05244 14 5D 0 0.04025 15 5D+1 0.07387 16 5D-1 0.05136 17 5D+2 0.08617 18 5D-2 0.08691 19 2 Al 1S 1.99971 20 2S 1.99553 21 2PX 1.98728 22 2PY 1.98833 23 2PZ 1.98715 24 3S 0.85248 25 3PX 0.43080 26 3PY 0.51406 27 3PZ 0.34033 28 4S -0.05154 29 4PX 0.06952 30 4PY 0.02276 31 4PZ 0.06392 32 5D 0 0.03897 33 5D+1 0.07152 34 5D-1 0.04852 35 5D+2 0.07987 36 5D-2 0.08537 37 3 Br 1S 0.48118 38 2S 1.47914 39 3PX 0.90258 40 3PY 0.89732 41 3PZ 0.96801 42 4PX 0.75818 43 4PY 0.74506 44 4PZ 0.91824 45 4 Cl 1S 1.99964 46 2S 1.99715 47 2PX 1.99007 48 2PY 1.99183 49 2PZ 1.99081 50 3S 1.41439 51 3PX 1.17246 52 3PY 1.30058 53 3PZ 1.20550 54 4S 0.52680 55 4PX 0.45365 56 4PY 0.61263 57 4PZ 0.49341 58 5D 0 0.00307 59 5D+1 0.00677 60 5D-1 0.00189 61 5D+2 0.00101 62 5D-2 0.00080 63 5 Cl 1S 1.99965 64 2S 1.99703 65 2PX 1.99144 66 2PY 1.99006 67 2PZ 1.99163 68 3S 1.40946 69 3PX 1.25687 70 3PY 1.12715 71 3PZ 1.25926 72 4S 0.52414 73 4PX 0.59543 74 4PY 0.39362 75 4PZ 0.63589 76 5D 0 0.00175 77 5D+1 0.00024 78 5D-1 0.00194 79 5D+2 0.00438 80 5D-2 0.00309 81 6 Cl 1S 1.99965 82 2S 1.99704 83 2PX 1.99078 84 2PY 1.99072 85 2PZ 1.99162 86 3S 1.40944 87 3PX 1.19746 88 3PY 1.18778 89 3PZ 1.25801 90 4S 0.52448 91 4PX 0.50163 92 4PY 0.48991 93 4PZ 0.63401 94 5D 0 0.00172 95 5D+1 0.00111 96 5D-1 0.00117 97 5D+2 0.00216 98 5D-2 0.00524 99 7 Cl 1S 1.99965 100 2S 1.99704 101 2PX 1.99145 102 2PY 1.99006 103 2PZ 1.99163 104 3S 1.40969 105 3PX 1.25737 106 3PY 1.12631 107 3PZ 1.25813 108 4S 0.52495 109 4PX 0.59883 110 4PY 0.39376 111 4PZ 0.63440 112 5D 0 0.00174 113 5D+1 0.00025 114 5D-1 0.00201 115 5D+2 0.00440 116 5D-2 0.00306 117 8 Br 1S 0.48320 118 2S 1.49141 119 3PX 0.89651 120 3PY 1.00533 121 3PZ 0.90820 122 4PX 0.70924 123 4PY 0.89832 124 4PZ 0.72737 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.287435 -0.041110 -0.002395 0.196579 0.417700 0.418375 2 Al -0.041110 11.308406 0.443763 0.191376 -0.004021 -0.004087 3 Br -0.002395 0.443763 6.761799 -0.018307 0.000021 -0.000002 4 Cl 0.196579 0.191376 -0.018307 16.896902 -0.018450 -0.018328 5 Cl 0.417700 -0.004021 0.000021 -0.018450 16.822994 -0.017309 6 Cl 0.418375 -0.004087 -0.000002 -0.018328 -0.017309 16.822987 7 Cl -0.004827 0.413441 -0.017270 -0.018466 -0.000002 0.000043 8 Br 0.220237 0.216795 -0.017909 -0.048859 -0.017888 -0.017763 7 8 1 Al -0.004827 0.220237 2 Al 0.413441 0.216795 3 Br -0.017270 -0.017909 4 Cl -0.018466 -0.048859 5 Cl -0.000002 -0.017888 6 Cl 0.000043 -0.017763 7 Cl 16.829663 -0.017839 8 Br -0.017839 6.802819 Mulliken charges: 1 1 Al 0.508005 2 Al 0.475437 3 Br -0.149698 4 Cl -0.162447 5 Cl -0.183045 6 Cl -0.183915 7 Cl -0.184744 8 Br -0.119593 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.508005 2 Al 0.475437 3 Br -0.149698 4 Cl -0.162447 5 Cl -0.183045 6 Cl -0.183915 7 Cl -0.184744 8 Br -0.119593 APT charges: 1 1 Al 1.845819 2 Al 1.824522 3 Br -0.524839 4 Cl -0.721286 5 Cl -0.578864 6 Cl -0.582251 7 Cl -0.590011 8 Br -0.673090 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.845819 2 Al 1.824522 3 Br -0.524839 4 Cl -0.721286 5 Cl -0.578864 6 Cl -0.582251 7 Cl -0.590011 8 Br -0.673090 Electronic spatial extent (au): = 3153.2514 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1167 Y= 0.0635 Z= -0.0445 Tot= 0.1401 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.2340 YY= -114.3350 ZZ= -103.5582 XY= 0.2182 XZ= 0.3012 YZ= 0.5663 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8583 YY= -2.9593 ZZ= 7.8176 XY= 0.2182 XZ= 0.3012 YZ= 0.5663 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -90.4287 YYY= -34.6135 ZZZ= 48.6192 XYY= -30.2322 XXY= -11.2655 XXZ= 21.1837 XZZ= -26.4030 YZZ= -10.2220 YYZ= 19.2143 XYZ= -0.1731 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3053.3048 YYYY= -1300.2342 ZZZZ= -635.5952 XXXY= 117.6037 XXXZ= 41.7742 YYYX= 138.7731 YYYZ= 17.5306 ZZZX= 32.4645 ZZZY= 18.7360 XXYY= -734.2139 XXZZ= -583.7497 YYZZ= -327.2990 XXYZ= 8.2387 YYXZ= 10.7860 ZZXY= 33.8584 N-N= 7.907659343059D+02 E-N=-7.165586129952D+03 KE= 2.329886877241D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.591987 137.059661 2 O -101.537441 137.060612 3 O -101.537102 137.060647 4 O -101.537013 137.060700 5 O -56.161394 79.224001 6 O -56.161107 79.223044 7 O -9.527665 21.702669 8 O -9.471204 21.705483 9 O -9.470865 21.705834 10 O -9.470792 21.705927 11 O -7.285783 20.530958 12 O -7.284696 20.539128 13 O -7.281328 20.544979 14 O -7.230844 20.535466 15 O -7.230503 20.534878 16 O -7.230427 20.535713 17 O -7.226153 20.546712 18 O -7.225948 20.545045 19 O -7.225822 20.545911 20 O -7.225742 20.547365 21 O -7.225616 20.544509 22 O -7.225541 20.545187 23 O -4.250412 10.837723 24 O -4.249074 10.837001 25 O -2.804343 9.814419 26 O -2.803586 9.806415 27 O -2.803254 9.814829 28 O -2.802357 9.806567 29 O -2.801750 9.804440 30 O -2.800313 9.804287 31 O -0.901064 2.909606 32 O -0.843171 2.521612 33 O -0.838340 2.777470 34 O -0.831235 3.117806 35 O -0.828564 1.337395 36 O -0.779721 0.521654 37 O -0.505925 1.821224 38 O -0.496563 1.695569 39 O -0.445964 1.540641 40 O -0.432113 2.089672 41 O -0.426729 1.872654 42 O -0.405753 1.852287 43 O -0.398266 2.006709 44 O -0.391971 1.383954 45 O -0.385266 1.461572 46 O -0.366041 1.211152 47 O -0.358858 2.154003 48 O -0.356214 2.020395 49 O -0.350489 2.100435 50 O -0.348663 2.094699 51 O -0.344046 2.156105 52 O -0.338821 2.134043 53 O -0.322203 0.778494 54 O -0.318827 0.854179 55 V -0.067141 1.819869 56 V -0.054371 2.204176 57 V -0.031023 1.312544 58 V 0.013199 1.098963 59 V 0.018425 1.332100 60 V 0.029031 1.392021 61 V 0.029692 1.249962 62 V 0.049143 1.138263 63 V 0.086428 1.034379 64 V 0.116972 1.010458 65 V 0.134330 1.352895 66 V 0.147075 1.133220 67 V 0.156388 1.496326 68 V 0.175787 1.446274 69 V 0.182234 1.513795 70 V 0.205974 1.002347 71 V 0.296687 1.498746 72 V 0.324798 1.830110 73 V 0.332426 1.701875 74 V 0.335698 1.831656 75 V 0.337050 1.716150 76 V 0.344916 1.574128 77 V 0.367350 1.374678 78 V 0.393875 1.492170 79 V 0.397024 1.848673 80 V 0.430169 1.659654 81 V 0.435568 1.796225 82 V 0.440265 1.676020 83 V 0.467078 2.297501 84 V 0.471368 2.232270 85 V 0.494517 2.463871 86 V 0.509407 2.101317 87 V 0.516950 2.142066 88 V 0.535487 2.363320 89 V 0.538927 2.209391 90 V 0.560479 2.190075 91 V 0.570567 1.802322 92 V 0.588794 2.309142 93 V 0.596495 2.623636 94 V 0.609433 2.240259 95 V 0.614666 2.355926 96 V 0.627887 2.998372 97 V 0.640117 2.646239 98 V 0.645682 2.308886 99 V 0.652863 2.358180 100 V 0.666669 2.441861 101 V 0.687807 2.887465 102 V 0.744927 2.280656 103 V 0.810310 2.647774 104 V 0.828283 2.678190 105 V 0.838945 2.642541 106 V 0.850536 2.626612 107 V 0.851784 2.630745 108 V 0.854169 2.633093 109 V 0.855317 2.631592 110 V 0.859654 2.626789 111 V 0.872278 2.679268 112 V 0.917957 2.764821 113 V 0.924843 2.729929 114 V 0.939525 2.659399 115 V 0.962428 2.697214 116 V 0.975436 2.681369 117 V 1.009314 2.753502 118 V 1.052499 3.002384 119 V 1.094795 3.004615 120 V 1.230906 3.094267 121 V 1.247869 3.155579 122 V 1.275927 3.220905 123 V 19.271591 4.369457 124 V 19.583255 4.427708 Total kinetic energy from orbitals= 2.329886877241D+03 Exact polarizability: 123.126 2.397 110.440 -0.786 -1.204 84.620 Approx polarizability: 152.712 8.942 156.760 -0.680 -1.662 122.543 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Al2Cl4Br2 Opt Mix Br Storage needed: 46708 in NPA, 61958 in NBO ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Al 1 S Cor( 1S) 2.00000 -55.59672 2 Al 1 S Cor( 2S) 1.99950 -4.77820 3 Al 1 S Val( 3S) 0.61003 -0.22500 4 Al 1 S Ryd( 4S) 0.00115 0.17110 5 Al 1 px Cor( 2p) 1.99993 -2.79933 6 Al 1 px Val( 3p) 0.31623 -0.04365 7 Al 1 px Ryd( 4p) 0.00443 0.18831 8 Al 1 py Cor( 2p) 1.99996 -2.79638 9 Al 1 py Val( 3p) 0.32968 -0.02827 10 Al 1 py Ryd( 4p) 0.00663 0.18110 11 Al 1 pz Cor( 2p) 1.99992 -2.80135 12 Al 1 pz Val( 3p) 0.30695 -0.05429 13 Al 1 pz Ryd( 4p) 0.00446 0.16454 14 Al 1 dxy Ryd( 3d) 0.01392 0.61998 15 Al 1 dxz Ryd( 3d) 0.01147 0.55870 16 Al 1 dyz Ryd( 3d) 0.00978 0.46726 17 Al 1 dx2y2 Ryd( 3d) 0.01472 0.57094 18 Al 1 dz2 Ryd( 3d) 0.00551 0.52934 19 Al 2 S Cor( 1S) 2.00000 -55.59571 20 Al 2 S Cor( 2S) 1.99957 -4.78194 21 Al 2 S Val( 3S) 0.66206 -0.23954 22 Al 2 S Ryd( 4S) 0.00171 0.19849 23 Al 2 px Cor( 2p) 1.99994 -2.80093 24 Al 2 px Val( 3p) 0.34086 -0.03290 25 Al 2 px Ryd( 4p) 0.00692 0.21944 26 Al 2 py Cor( 2p) 1.99996 -2.79809 27 Al 2 py Val( 3p) 0.34982 -0.01909 28 Al 2 py Ryd( 4p) 0.00967 0.20941 29 Al 2 pz Cor( 2p) 1.99993 -2.80250 30 Al 2 pz Val( 3p) 0.31853 -0.06520 31 Al 2 pz Ryd( 4p) 0.00517 0.16617 32 Al 2 dxy Ryd( 3d) 0.01565 0.54656 33 Al 2 dxz Ryd( 3d) 0.01125 0.54575 34 Al 2 dyz Ryd( 3d) 0.00933 0.44801 35 Al 2 dx2y2 Ryd( 3d) 0.01402 0.54464 36 Al 2 dz2 Ryd( 3d) 0.00581 0.50843 37 Br 3 S Val( 4S) 1.88749 -0.70920 38 Br 3 S Ryd( 5S) 0.00007 18.99899 39 Br 3 px Val( 4p) 1.79743 -0.32030 40 Br 3 px Ryd( 5p) 0.00059 0.60351 41 Br 3 py Val( 4p) 1.78749 -0.32192 42 Br 3 py Ryd( 5p) 0.00072 0.57162 43 Br 3 pz Val( 4p) 1.91730 -0.31145 44 Br 3 pz Ryd( 5p) 0.00031 0.55234 45 Cl 4 S Cor( 1S) 2.00000 -100.55744 46 Cl 4 S Cor( 2S) 1.99979 -10.22263 47 Cl 4 S Val( 3S) 1.86545 -1.13250 48 Cl 4 S Ryd( 4S) 0.00164 0.65700 49 Cl 4 px Cor( 2p) 1.99994 -7.28063 50 Cl 4 px Val( 3p) 1.76937 -0.41537 51 Cl 4 px Ryd( 4p) 0.00018 0.62812 52 Cl 4 py Cor( 2p) 1.99998 -7.27700 53 Cl 4 py Val( 3p) 1.94206 -0.39807 54 Cl 4 py Ryd( 4p) 0.00023 0.50886 55 Cl 4 pz Cor( 2p) 1.99997 -7.27997 56 Cl 4 pz Val( 3p) 1.84411 -0.42176 57 Cl 4 pz Ryd( 4p) 0.00035 0.51883 58 Cl 4 dxy Ryd( 3d) 0.00039 0.81120 59 Cl 4 dxz Ryd( 3d) 0.00430 0.90354 60 Cl 4 dyz Ryd( 3d) 0.00148 0.80695 61 Cl 4 dx2y2 Ryd( 3d) 0.00059 0.83634 62 Cl 4 dz2 Ryd( 3d) 0.00225 0.81147 63 Cl 5 S Cor( 1S) 2.00000 -100.79572 64 Cl 5 S Cor( 2S) 1.99978 -9.86286 65 Cl 5 S Val( 3S) 1.88762 -1.09521 66 Cl 5 S Ryd( 4S) 0.00041 0.66393 67 Cl 5 px Cor( 2p) 1.99998 -7.22205 68 Cl 5 px Val( 3p) 1.91368 -0.34418 69 Cl 5 px Ryd( 4p) 0.00041 0.55811 70 Cl 5 py Cor( 2p) 1.99994 -7.22574 71 Cl 5 py Val( 3p) 1.75533 -0.37322 72 Cl 5 py Ryd( 4p) 0.00133 0.48930 73 Cl 5 pz Cor( 2p) 1.99999 -7.22189 74 Cl 5 pz Val( 3p) 1.92322 -0.34273 75 Cl 5 pz Ryd( 4p) 0.00044 0.50611 76 Cl 5 dxy Ryd( 3d) 0.00229 0.89988 77 Cl 5 dxz Ryd( 3d) 0.00016 0.85202 78 Cl 5 dyz Ryd( 3d) 0.00150 0.86713 79 Cl 5 dx2y2 Ryd( 3d) 0.00314 0.94254 80 Cl 5 dz2 Ryd( 3d) 0.00121 0.89050 81 Cl 6 S Cor( 1S) 2.00000 -100.79956 82 Cl 6 S Cor( 2S) 1.99978 -9.85921 83 Cl 6 S Val( 3S) 1.88762 -1.09526 84 Cl 6 S Ryd( 4S) 0.00041 0.66256 85 Cl 6 px Cor( 2p) 1.99997 -7.22382 86 Cl 6 px Val( 3p) 1.84047 -0.35700 87 Cl 6 px Ryd( 4p) 0.00075 0.53869 88 Cl 6 py Cor( 2p) 1.99996 -7.22408 89 Cl 6 py Val( 3p) 1.83008 -0.36028 90 Cl 6 py Ryd( 4p) 0.00098 0.50817 91 Cl 6 pz Cor( 2p) 1.99999 -7.22200 92 Cl 6 pz Val( 3p) 1.92168 -0.34303 93 Cl 6 pz Ryd( 4p) 0.00045 0.50568 94 Cl 6 dxy Ryd( 3d) 0.00371 0.96684 95 Cl 6 dxz Ryd( 3d) 0.00082 0.85936 96 Cl 6 dyz Ryd( 3d) 0.00091 0.86250 97 Cl 6 dx2y2 Ryd( 3d) 0.00167 0.87388 98 Cl 6 dz2 Ryd( 3d) 0.00120 0.88928 99 Cl 7 S Cor( 1S) 2.00000 -100.77436 100 Cl 7 S Cor( 2S) 1.99977 -9.87468 101 Cl 7 S Val( 3S) 1.88321 -1.10236 102 Cl 7 S Ryd( 4S) 0.00050 0.65953 103 Cl 7 px Cor( 2p) 1.99998 -7.22252 104 Cl 7 px Val( 3p) 1.91330 -0.34338 105 Cl 7 px Ryd( 4p) 0.00039 0.55760 106 Cl 7 py Cor( 2p) 1.99994 -7.22627 107 Cl 7 py Val( 3p) 1.75907 -0.37488 108 Cl 7 py Ryd( 4p) 0.00132 0.48905 109 Cl 7 pz Cor( 2p) 1.99999 -7.22241 110 Cl 7 pz Val( 3p) 1.92015 -0.34290 111 Cl 7 pz Ryd( 4p) 0.00048 0.50379 112 Cl 7 dxy Ryd( 3d) 0.00225 0.89723 113 Cl 7 dxz Ryd( 3d) 0.00017 0.85185 114 Cl 7 dyz Ryd( 3d) 0.00153 0.86809 115 Cl 7 dx2y2 Ryd( 3d) 0.00312 0.94107 116 Cl 7 dz2 Ryd( 3d) 0.00120 0.88924 117 Br 8 S Val( 4S) 1.87010 -0.75374 118 Br 8 S Ryd( 5S) 0.00017 19.13713 119 Br 8 px Val( 4p) 1.72895 -0.36645 120 Br 8 px Ryd( 5p) 0.00012 0.65313 121 Br 8 py Val( 4p) 1.93633 -0.35591 122 Br 8 py Ryd( 5p) 0.00015 0.55421 123 Br 8 pz Val( 4p) 1.78872 -0.37529 124 Br 8 pz Ryd( 5p) 0.00026 0.60583 [ 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 1.36573 9.99931 1.56289 0.07207 11.63427 Al 2 1.24980 9.99940 1.67126 0.07954 11.75020 Br 3 -0.39139 28.00000 7.38970 0.00169 35.39139 Cl 4 -0.43209 9.99969 7.42099 0.01142 17.43209 Cl 5 -0.49043 9.99969 7.47985 0.01090 17.49043 Cl 6 -0.49044 9.99969 7.47985 0.01089 17.49044 Cl 7 -0.48638 9.99968 7.47574 0.01096 17.48638 Br 8 -0.32480 28.00000 7.32409 0.00070 35.32480 ======================================================================= * Total * 0.00000 115.99745 47.80438 0.19817 164.00000 Natural Population -------------------------------------------------------- Effective Core 56.00000 Core 59.99745 ( 99.9957% of 60) Valence 47.80438 ( 99.5925% of 48) Natural Minimal Basis 163.80183 ( 99.8792% of 164) Natural Rydberg Basis 0.19817 ( 0.1208% of 164) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.61)3p( 0.95)3d( 0.06)4p( 0.02) Al 2 [core]3S( 0.66)3p( 1.01)3d( 0.06)4p( 0.02) Br 3 [core]4S( 1.89)4p( 5.50) 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) Cl 7 [core]3S( 1.88)3p( 5.59)3d( 0.01) Br 8 [core]4S( 1.87)4p( 5.45) 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) 1.90 162.95701 1.04299 30 8 0 16 0 4 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 56.00000 Core 59.99743 ( 99.996% of 60) Valence Lewis 46.95958 ( 97.832% of 48) ================== ============================ Total Lewis 162.95701 ( 99.364% of 164) ----------------------------------------------------- Valence non-Lewis 0.85715 ( 0.523% of 164) Rydberg non-Lewis 0.18583 ( 0.113% of 164) ================== ============================ Total non-Lewis 1.04299 ( 0.636% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96819) BD ( 1)Al 1 -Cl 4 ( 11.96%) 0.3458*Al 1 s( 20.14%)p 3.80( 76.53%)d 0.17( 3.34%) 0.0000 -0.0009 0.4487 0.0072 0.0002 -0.5764 -0.0148 -0.0001 0.0939 0.0008 -0.0002 -0.6497 -0.0432 -0.0337 0.1495 -0.0250 0.0893 0.0360 ( 88.04%) 0.9383*Cl 4 s( 22.49%)p 3.44( 77.34%)d 0.01( 0.18%) 0.0000 -0.0002 0.4741 0.0115 0.0000 0.7065 0.0008 0.0000 -0.1320 -0.0003 0.0000 0.5067 -0.0031 -0.0037 0.0357 -0.0056 0.0125 0.0172 2. (1.97679) BD ( 1)Al 1 -Cl 5 ( 17.27%) 0.4156*Al 1 s( 30.13%)p 2.23( 67.22%)d 0.09( 2.66%) 0.0000 -0.0001 0.5487 -0.0125 0.0000 0.2619 0.0136 0.0000 -0.7754 -0.0425 0.0000 0.0167 0.0002 -0.0694 0.0023 -0.0061 -0.1299 -0.0695 ( 82.73%) 0.9095*Cl 5 s( 28.60%)p 2.49( 71.13%)d 0.01( 0.27%) 0.0000 0.0000 0.5347 0.0072 0.0000 -0.2448 0.0049 0.0000 0.8066 -0.0255 0.0000 -0.0122 0.0007 -0.0251 0.0005 -0.0015 -0.0377 -0.0257 3. (1.97678) BD ( 1)Al 1 -Cl 6 ( 17.27%) 0.4156*Al 1 s( 30.12%)p 2.23( 67.22%)d 0.09( 2.66%) 0.0000 -0.0001 0.5487 -0.0126 0.0000 0.5762 0.0308 0.0000 0.5777 0.0317 0.0000 -0.0666 -0.0044 0.1445 -0.0148 -0.0163 -0.0240 -0.0681 ( 82.73%) 0.9096*Cl 6 s( 28.60%)p 2.49( 71.13%)d 0.01( 0.27%) 0.0000 0.0000 0.5348 0.0072 0.0000 -0.5747 0.0156 0.0000 -0.6121 0.0207 0.0000 0.0752 -0.0022 0.0449 -0.0053 -0.0056 -0.0029 -0.0251 4. (1.96123) BD ( 1)Al 1 -Br 8 ( 14.30%) 0.3781*Al 1 s( 19.59%)p 3.94( 77.19%)d 0.16( 3.22%) 0.0000 -0.0010 0.4416 0.0304 0.0003 -0.4720 -0.0077 -0.0001 0.1542 0.0045 0.0002 0.7235 0.0436 -0.0405 -0.1420 0.0447 0.0623 0.0671 ( 85.70%) 0.9258*Br 8 s( 17.68%)p 4.66( 82.32%) 0.4204 -0.0034 0.6764 -0.0020 -0.1914 0.0001 -0.5736 -0.0064 5. (1.96854) BD ( 1)Al 2 -Br 3 ( 21.13%) 0.4596*Al 2 s( 29.90%)p 2.25( 67.36%)d 0.09( 2.74%) 0.0000 -0.0001 0.5468 -0.0061 0.0000 -0.5823 -0.0431 0.0000 -0.5743 -0.0455 0.0000 0.0286 0.0012 0.1485 -0.0061 -0.0070 -0.0193 -0.0696 ( 78.87%) 0.8881*Br 3 s( 22.12%)p 3.52( 77.88%) 0.4703 -0.0033 0.6096 0.0162 0.6371 0.0198 -0.0236 -0.0009 6. (1.96849) BD ( 1)Al 2 -Cl 4 ( 12.10%) 0.3478*Al 2 s( 20.19%)p 3.79( 76.58%)d 0.16( 3.24%) 0.0000 0.0008 -0.4492 -0.0082 0.0002 -0.5380 -0.0158 0.0000 0.1713 0.0041 0.0002 0.6669 0.0441 0.0484 0.1433 -0.0462 -0.0741 -0.0432 ( 87.90%) 0.9376*Cl 4 s( 23.89%)p 3.18( 75.93%)d 0.01( 0.17%) 0.0000 0.0002 -0.4887 -0.0114 0.0000 0.6702 0.0010 0.0000 -0.1827 0.0000 0.0000 -0.5261 0.0029 0.0070 0.0336 -0.0103 -0.0099 -0.0189 7. (1.97624) BD ( 1)Al 2 -Cl 7 ( 17.22%) 0.4150*Al 2 s( 30.25%)p 2.22( 67.13%)d 0.09( 2.62%) 0.0000 0.0000 -0.5498 0.0162 0.0000 0.2573 0.0132 0.0000 -0.7744 -0.0489 0.0000 0.0529 0.0040 0.0679 -0.0059 0.0173 0.1282 0.0692 ( 82.78%) 0.9098*Cl 7 s( 29.67%)p 2.36( 70.06%)d 0.01( 0.27%) 0.0000 0.0000 -0.5447 -0.0074 0.0000 -0.2347 0.0046 0.0000 0.8006 -0.0252 0.0000 -0.0617 0.0018 0.0243 -0.0018 0.0060 0.0376 0.0252 8. (1.96157) BD ( 1)Al 2 -Br 8 ( 14.55%) 0.3815*Al 2 s( 19.61%)p 3.94( 77.31%)d 0.16( 3.08%) 0.0000 0.0009 -0.4418 -0.0300 0.0002 -0.5111 -0.0136 -0.0001 0.0813 -0.0019 -0.0002 -0.7093 -0.0441 0.0268 -0.1446 0.0259 -0.0711 -0.0585 ( 85.45%) 0.9244*Br 8 s( 18.84%)p 4.31( 81.16%) -0.4341 0.0032 0.7020 -0.0018 -0.1236 0.0007 0.5509 0.0063 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. (1.99949) CR ( 2)Al 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0009 0.0000 0.0000 -0.0009 0.0000 0.0000 0.0002 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0001 0.0001 11. (1.99993) 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 0.0001 0.0000 0.0000 0.0001 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 0.0001 0.0000 0.0000 -0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99992) 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. (1.99957) CR ( 2)Al 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0008 0.0000 0.0000 0.0008 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0001 0.0001 16. (1.99994) CR ( 3)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 1.0000 0.0002 0.0000 0.0000 -0.0001 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 -0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99993) 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 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 20. (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 21. (1.99994) CR ( 3)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99998) CR ( 4)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (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 24. (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 25. (1.99977) CR ( 2)Cl 5 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99998) CR ( 3)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.99994) CR ( 4)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 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. (1.99999) 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 29. (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 30. (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 31. (1.99996) 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 32. (1.99996) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33. (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 34. (2.00000) CR ( 1)Cl 7 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. (1.99977) CR ( 2)Cl 7 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. (1.99998) CR ( 3)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. (1.99994) CR ( 4)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. (1.99999) CR ( 5)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. (1.97813) LP ( 1)Br 3 s( 77.75%)p 0.29( 22.25%) 0.8818 0.0015 -0.2982 -0.0019 -0.3645 -0.0019 0.0273 -0.0001 40. (1.92592) LP ( 2)Br 3 s( 0.10%)p99.99( 99.90%) 0.0324 0.0000 -0.7341 0.0065 0.6781 -0.0059 -0.0105 0.0001 41. (1.91767) LP ( 3)Br 3 s( 0.02%)p99.99( 99.98%) 0.0126 -0.0001 -0.0148 0.0002 -0.0321 0.0005 -0.9992 0.0107 42. (1.98117) LP ( 1)Cl 4 s( 53.65%)p 0.86( 46.32%)d 0.00( 0.03%) 0.0000 -0.0002 0.7323 -0.0146 0.0000 -0.0116 0.0001 0.0000 -0.0427 0.0002 0.0000 -0.6791 0.0038 -0.0001 -0.0005 -0.0019 0.0000 -0.0183 43. (1.95298) LP ( 2)Cl 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0047 0.0002 0.0000 0.2216 0.0005 -0.0001 0.9730 0.0026 0.0000 -0.0599 -0.0003 0.0009 0.0052 0.0234 -0.0010 -0.0024 44. (1.98419) LP ( 1)Cl 5 s( 71.31%)p 0.40( 28.67%)d 0.00( 0.02%) 0.0000 -0.0004 0.8444 -0.0040 0.0000 0.1275 -0.0023 -0.0002 -0.5196 0.0091 0.0000 0.0211 0.0000 0.0064 -0.0002 0.0008 0.0108 0.0073 45. (1.93201) LP ( 2)Cl 5 s( 0.06%)p99.99( 99.86%)d 1.31( 0.08%) 0.0000 0.0000 0.0248 0.0002 0.0000 0.9602 0.0105 0.0000 0.2745 0.0029 0.0000 -0.0325 -0.0004 0.0234 -0.0002 -0.0010 -0.0160 0.0004 46. (1.92510) LP ( 3)Cl 5 s( 0.01%)p99.99( 99.91%)d 7.40( 0.08%) 0.0000 0.0000 0.0105 0.0003 0.0000 -0.0255 -0.0004 0.0000 -0.0298 -0.0005 0.0000 -0.9987 -0.0126 -0.0006 0.0080 -0.0273 0.0009 0.0010 47. (1.98420) LP ( 1)Cl 6 s( 71.30%)p 0.40( 28.68%)d 0.00( 0.02%) 0.0000 -0.0004 0.8444 -0.0040 0.0001 0.3432 -0.0061 0.0001 0.4094 -0.0071 0.0000 -0.0362 0.0010 -0.0124 0.0012 0.0014 0.0015 0.0073 48. (1.93203) LP ( 2)Cl 6 s( 0.06%)p99.99( 99.86%)d 1.28( 0.08%) 0.0000 0.0000 0.0251 0.0003 0.0000 0.7406 0.0082 0.0000 -0.6703 -0.0072 0.0000 0.0252 0.0003 -0.0015 0.0012 -0.0022 -0.0282 0.0004 49. (1.92507) LP ( 3)Cl 6 s( 0.01%)p99.99( 99.91%)d 7.45( 0.08%) 0.0000 0.0000 0.0104 0.0003 0.0000 -0.0373 -0.0005 0.0000 -0.0782 -0.0009 0.0000 -0.9957 -0.0126 0.0024 0.0191 0.0206 -0.0009 -0.0041 50. (1.98219) LP ( 1)Cl 7 s( 70.26%)p 0.42( 29.71%)d 0.00( 0.02%) 0.0000 -0.0004 0.8382 -0.0043 -0.0001 -0.1317 0.0022 0.0002 0.5281 -0.0093 0.0000 -0.0291 0.0008 0.0067 -0.0004 0.0015 0.0112 0.0076 51. (1.92995) LP ( 2)Cl 7 s( 0.03%)p99.99( 99.89%)d 2.45( 0.08%) 0.0000 0.0000 0.0181 -0.0002 0.0000 -0.9621 -0.0105 0.0000 -0.2660 -0.0029 0.0000 0.0494 0.0005 0.0235 -0.0015 -0.0019 -0.0154 0.0006 52. (1.92300) LP ( 3)Cl 7 s( 0.01%)p99.99( 99.91%)d 7.70( 0.08%) 0.0000 0.0000 0.0102 0.0003 0.0000 -0.0293 -0.0003 0.0000 -0.0784 -0.0009 0.0000 -0.9960 -0.0125 0.0001 -0.0079 0.0270 -0.0025 -0.0033 53. (1.97978) LP ( 1)Br 8 s( 63.48%)p 0.58( 36.52%) 0.7967 0.0036 0.0239 0.0000 0.0265 0.0000 0.6033 -0.0002 54. (1.94836) LP ( 2)Br 8 s( 0.00%)p 1.00(100.00%) 0.0059 -0.0002 0.2214 -0.0005 0.9733 -0.0027 -0.0593 0.0000 55. (0.02346) RY*( 1)Al 1 s( 0.13%)p99.99( 14.73%)d99.99( 85.14%) 0.0000 0.0000 0.0318 0.0171 0.0000 0.1936 -0.3166 0.0000 -0.0456 0.0764 0.0000 -0.0147 0.0381 -0.3863 -0.0142 0.0888 0.7786 0.2965 56. (0.02131) RY*( 2)Al 1 s( 0.06%)p99.99( 18.18%)d99.99( 81.76%) 0.0000 0.0000 0.0002 0.0248 0.0000 -0.0226 0.0250 0.0000 -0.0083 0.0167 0.0000 -0.2206 0.3628 -0.0168 -0.8720 0.2064 -0.0877 0.0814 57. (0.01806) RY*( 3)Al 1 s( 0.00%)p 1.00( 26.59%)d 2.76( 73.41%) 0.0000 0.0000 -0.0001 0.0020 0.0000 0.0391 -0.1103 0.0000 0.1693 -0.4718 0.0000 -0.0104 0.0289 -0.7639 0.0625 0.0430 -0.3803 -0.0064 58. (0.00961) RY*( 4)Al 1 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0006 -0.0057 0.0000 -0.0023 -0.0246 0.0000 0.0001 0.0013 0.0977 0.2186 0.9649 -0.0182 -0.1033 59. (0.00400) RY*( 5)Al 1 s( 1.38%)p21.54( 29.69%)d50.01( 68.93%) 0.0000 0.0000 0.0203 0.1156 0.0000 0.0276 -0.5419 0.0000 -0.0101 0.0469 0.0000 -0.0045 -0.0120 0.2403 0.0873 0.0208 -0.3804 0.6919 60. (0.00391) RY*( 6)Al 1 s( 0.02%)p99.99( 75.84%)d99.99( 24.14%) 0.0000 0.0000 0.0018 0.0152 0.0000 0.0106 0.1516 0.0000 0.0342 0.8551 0.0000 -0.0026 -0.0538 -0.4121 0.0500 0.0544 -0.2512 0.0544 61. (0.00274) RY*( 7)Al 1 s( 0.00%)p 1.00( 84.36%)d 0.19( 15.64%) 0.0000 0.0000 0.0011 0.0024 0.0000 0.0179 0.2041 0.0000 -0.0056 -0.1027 0.0000 -0.0229 -0.8891 -0.0316 -0.3192 0.0980 0.0191 0.2088 62. (0.00182) RY*( 8)Al 1 s( 4.23%)p13.51( 57.16%)d 9.13( 38.61%) 0.0000 0.0000 -0.0102 0.2054 0.0000 -0.0505 -0.6936 0.0000 0.0113 0.1458 0.0000 -0.0037 -0.2579 0.0114 -0.1740 -0.0262 -0.0429 -0.5943 63. (0.00073) RY*( 9)Al 1 s( 94.20%)p 0.06( 5.23%)d 0.01( 0.57%) 0.0000 0.0000 -0.0038 0.9706 0.0000 0.0342 0.2146 0.0000 -0.0091 -0.0507 0.0000 -0.0112 0.0480 -0.0132 0.0520 -0.0065 0.0430 0.0306 64. (0.02529) RY*( 1)Al 2 s( 0.32%)p70.15( 22.23%)d99.99( 77.45%) 0.0000 0.0000 0.0341 0.0448 0.0000 -0.1976 0.4247 0.0000 0.0031 0.0508 0.0000 -0.0027 0.0189 -0.5206 0.0339 0.0648 0.6406 0.2964 65. (0.02252) RY*( 2)Al 2 s( 0.04%)p99.99( 21.44%)d99.99( 78.52%) 0.0000 0.0000 0.0008 0.0198 0.0000 0.0084 0.0001 0.0000 -0.0129 0.0191 0.0000 -0.2174 0.4081 0.0687 0.8544 -0.2210 0.0010 0.0402 66. (0.02131) RY*( 3)Al 2 s( 0.03%)p99.99( 38.40%)d99.99( 61.58%) 0.0000 0.0000 -0.0048 0.0157 0.0000 -0.0019 0.0546 0.0000 -0.1773 0.5900 0.0000 0.0087 -0.0364 -0.5808 0.0386 -0.0594 -0.5182 -0.0698 67. (0.00912) RY*( 4)Al 2 s( 0.00%)p 1.00( 1.21%)d81.90( 98.79%) 0.0000 0.0000 0.0002 0.0054 0.0000 0.0002 0.0117 0.0000 0.0035 0.0244 0.0000 -0.0022 -0.1064 0.0331 -0.2071 -0.9624 0.0786 0.1075 68. (0.00558) RY*( 5)Al 2 s( 3.51%)p16.68( 58.49%)d10.84( 38.01%) 0.0000 0.0000 0.0076 0.1871 0.0000 0.0095 0.5394 0.0000 0.0415 0.5404 0.0000 -0.0035 -0.0093 0.5828 -0.0493 0.0711 -0.0251 0.1798 69. (0.00402) RY*( 6)Al 2 s( 4.79%)p 7.45( 35.70%)d12.42( 59.51%) 0.0000 0.0000 0.0150 0.2184 0.0000 -0.0242 0.3104 0.0000 -0.0192 -0.5092 0.0000 -0.0038 -0.0202 -0.0824 -0.0013 0.0126 -0.5180 0.5655 70. (0.00289) RY*( 7)Al 2 s( 0.02%)p99.99( 77.07%)d99.99( 22.91%) 0.0000 0.0000 0.0033 0.0136 0.0000 -0.0250 -0.2464 0.0000 0.0111 0.1057 0.0000 -0.0303 -0.8350 0.0591 0.3837 0.0472 0.0700 0.2670 71. (0.00214) RY*( 8)Al 2 s( 6.87%)p 6.33( 43.46%)d 7.24( 49.67%) 0.0000 0.0000 -0.0142 0.2616 0.0000 0.0515 0.4975 0.0000 -0.0194 -0.2751 0.0000 -0.0102 -0.3290 -0.0632 0.1699 -0.0805 -0.0397 -0.6751 72. (0.00102) RY*( 9)Al 2 s( 84.48%)p 0.16( 13.62%)d 0.02( 1.90%) 0.0000 0.0000 -0.0078 0.9191 0.0000 -0.0309 -0.3443 0.0000 0.0186 0.0752 0.0000 -0.0083 0.1032 -0.0472 -0.0666 0.0131 0.1102 -0.0015 73. (0.00011) RY*( 1)Br 3 s( 20.55%)p 3.87( 79.45%) -0.0055 0.4533 -0.0048 0.8077 -0.0121 0.0600 -0.0035 -0.3719 74. (0.00009) RY*( 2)Br 3 s( 2.80%)p34.67( 97.20%) 75. (0.00007) RY*( 3)Br 3 s( 10.55%)p 8.48( 89.45%) 76. (0.00002) RY*( 4)Br 3 s( 66.10%)p 0.51( 33.90%) 77. (0.00094) RY*( 1)Cl 4 s( 68.70%)p 0.45( 31.09%)d 0.00( 0.21%) 0.0000 0.0000 -0.0005 0.8288 0.0000 -0.0008 -0.0367 0.0000 -0.0012 0.0582 0.0000 -0.0156 0.5531 -0.0402 0.0128 0.0137 0.0033 0.0119 78. (0.00050) RY*( 2)Cl 4 s( 0.00%)p 1.00( 0.41%)d99.99( 99.59%) 0.0000 0.0000 0.0006 0.0053 0.0000 -0.0014 -0.0445 0.0000 -0.0013 0.0284 0.0000 -0.0246 -0.0264 0.1220 0.0609 0.0640 -0.3468 0.9235 79. (0.00033) RY*( 3)Cl 4 s( 0.02%)p99.99( 1.77%)d99.99( 98.22%) 0.0000 0.0000 -0.0002 0.0123 0.0000 0.0013 0.1066 0.0000 0.0000 -0.0550 0.0000 -0.0017 0.0573 0.8888 -0.0855 -0.0032 0.4262 0.0569 80. (0.00023) RY*( 4)Cl 4 s( 0.00%)p 1.00( 82.49%)d 0.21( 17.50%) 0.0000 0.0000 0.0002 0.0052 0.0000 -0.0013 0.0633 0.0000 -0.0124 0.9001 0.0000 0.0013 -0.1032 0.0674 0.0608 0.4025 -0.0020 -0.0692 81. (0.00016) RY*( 5)Cl 4 s( 0.02%)p99.99( 17.17%)d99.99( 82.81%) 0.0000 0.0000 -0.0002 0.0148 0.0000 -0.0081 0.0011 0.0000 -0.0195 -0.4138 0.0000 0.0003 -0.0024 0.0253 0.2673 0.8649 -0.0354 -0.0816 82. (0.00017) RY*( 6)Cl 4 s( 0.13%)p99.99( 98.32%)d11.53( 1.55%) 0.0000 0.0000 -0.0001 0.0366 0.0000 -0.0016 0.9903 0.0000 0.0005 -0.0484 0.0000 -0.0020 0.0079 -0.1032 0.0097 -0.0224 -0.0454 0.0466 83. (0.00009) RY*( 7)Cl 4 s( 0.00%)p 1.00( 0.51%)d99.99( 99.49%) 84. (0.00006) RY*( 8)Cl 4 s( 2.23%)p 3.25( 7.23%)d40.69( 90.55%) 85. (0.00004) RY*( 9)Cl 4 s( 28.87%)p 2.13( 61.49%)d 0.33( 9.64%) 86. (0.00041) RY*( 1)Cl 5 s( 66.15%)p 0.34( 22.65%)d 0.17( 11.20%) 0.0000 0.0000 -0.0016 0.8133 0.0000 0.0089 -0.2571 0.0000 -0.0050 0.3969 0.0000 0.0014 -0.0522 -0.3139 0.0421 -0.0118 -0.1008 -0.0375 87. (0.00014) RY*( 2)Cl 5 s( 0.76%)p75.45( 57.03%)d55.86( 42.22%) 0.0000 0.0000 -0.0010 0.0869 0.0000 0.0107 0.7547 0.0000 -0.0030 -0.0163 0.0000 -0.0051 -0.0171 -0.5341 -0.1143 0.1670 0.3086 0.0271 88. (0.00014) RY*( 3)Cl 5 s( 0.01%)p99.99( 93.31%)d99.99( 6.68%) 0.0000 0.0000 -0.0003 0.0121 0.0000 0.0029 -0.0943 0.0000 -0.0002 0.0090 0.0000 -0.0168 0.9612 -0.0779 -0.2186 0.1096 0.0028 0.0300 89. (0.00011) RY*( 4)Cl 5 s( 0.06%)p99.99( 56.96%)d99.99( 42.97%) 0.0000 0.0000 -0.0001 0.0252 0.0000 -0.0243 0.5221 0.0000 -0.0051 0.5378 0.0000 -0.0008 0.0851 0.4585 -0.0393 -0.0398 -0.4349 -0.1650 90. (0.00008) RY*( 5)Cl 5 s( 0.09%)p75.36( 7.00%)d99.99( 92.91%) 91. (0.00005) RY*( 6)Cl 5 s( 2.19%)p16.36( 35.86%)d28.27( 61.95%) 92. (0.00001) RY*( 7)Cl 5 s( 29.94%)p 0.73( 21.77%)d 1.61( 48.29%) 93. (0.00001) RY*( 8)Cl 5 s( 0.01%)p 1.00( 1.64%)d59.81( 98.35%) 94. (0.00001) RY*( 9)Cl 5 s( 0.81%)p 5.20( 4.21%)d99.99( 94.98%) 95. (0.00042) RY*( 1)Cl 6 s( 66.34%)p 0.34( 22.48%)d 0.17( 11.18%) 0.0000 0.0000 -0.0016 0.8145 0.0000 0.0104 -0.4105 0.0000 0.0007 -0.2369 0.0000 0.0010 -0.0114 0.2732 0.0039 -0.0006 0.1899 -0.0334 96. (0.00014) RY*( 2)Cl 6 s( 0.03%)p99.99( 92.69%)d99.99( 7.28%) 0.0000 0.0000 -0.0003 0.0179 0.0000 0.0021 -0.0125 0.0000 -0.0026 0.1040 0.0000 -0.0169 0.9569 0.0205 -0.2578 0.0096 0.0657 0.0384 97. (0.00014) RY*( 3)Cl 6 s( 0.69%)p78.52( 54.56%)d64.41( 44.75%) 0.0000 0.0000 -0.0010 0.0833 0.0000 0.0116 0.6714 0.0000 -0.0031 -0.3025 0.0000 -0.0041 -0.0566 0.0604 -0.1843 -0.0203 0.6379 0.0502 98. (0.00011) RY*( 4)Cl 6 s( 0.05%)p99.99( 60.67%)d99.99( 39.28%) 0.0000 0.0000 -0.0001 0.0213 0.0000 -0.0191 0.2442 0.0000 0.0147 -0.7291 0.0000 -0.0018 0.1223 0.0721 -0.0236 -0.0623 -0.5969 -0.1642 99. (0.00008) RY*( 5)Cl 6 s( 0.09%)p82.39( 7.11%)d99.99( 92.81%) 100. (0.00005) RY*( 6)Cl 6 s( 2.30%)p15.54( 35.76%)d26.92( 61.94%) 101. (0.00001) RY*( 7)Cl 6 s( 0.00%)p 1.00( 1.63%)d60.36( 98.37%) 102. (0.00001) RY*( 8)Cl 6 s( 26.31%)p 0.62( 16.30%)d 2.18( 57.39%) 103. (0.00001) RY*( 9)Cl 6 s( 4.22%)p 2.19( 9.24%)d20.50( 86.54%) 104. (0.00048) RY*( 1)Cl 7 s( 72.72%)p 0.22( 15.86%)d 0.16( 11.42%) 0.0000 0.0000 -0.0013 0.8527 0.0000 -0.0092 0.1367 0.0000 0.0052 -0.3733 0.0000 0.0010 -0.0212 -0.3325 0.0029 0.0078 -0.0582 -0.0144 105. (0.00018) RY*( 2)Cl 7 s( 0.09%)p99.99( 93.92%)d64.16( 5.99%) 0.0000 0.0000 -0.0002 0.0305 0.0000 -0.0039 -0.1054 0.0000 -0.0009 0.0848 0.0000 -0.0130 0.9595 -0.1336 0.1869 0.0238 0.0784 0.0187 106. (0.00014) RY*( 3)Cl 7 s( 0.01%)p 1.00( 56.15%)d 0.78( 43.84%) 0.0000 0.0000 0.0000 0.0093 0.0000 -0.0113 -0.7025 0.0000 -0.0004 0.1476 0.0000 -0.0017 -0.2146 -0.4928 0.1176 -0.0959 0.4015 0.1062 107. (0.00012) RY*( 4)Cl 7 s( 0.00%)p 1.00( 66.99%)d 0.49( 33.00%) 0.0000 0.0000 -0.0005 0.0039 0.0000 0.0225 -0.6375 0.0000 0.0057 -0.5085 0.0000 -0.0013 0.0668 0.3871 -0.0091 -0.0619 -0.3849 -0.1678 108. (0.00008) RY*( 5)Cl 7 s( 0.03%)p71.90( 2.48%)d99.99( 97.48%) 109. (0.00005) RY*( 6)Cl 7 s( 0.94%)p32.26( 30.18%)d73.63( 68.88%) 110. (0.00001) RY*( 7)Cl 7 s( 25.65%)p 1.05( 26.92%)d 1.85( 47.43%) 111. (0.00001) RY*( 8)Cl 7 s( 0.01%)p 1.00( 2.46%)d39.68( 97.54%) 112. (0.00001) RY*( 9)Cl 7 s( 0.57%)p 9.52( 5.46%)d99.99( 93.97%) 113. (0.00025) RY*( 1)Br 8 s( 36.87%)p 1.71( 63.13%) -0.0045 0.6072 -0.0003 -0.1439 0.0003 0.0226 0.0019 -0.7811 114. (0.00014) RY*( 2)Br 8 s( 0.06%)p99.99( 99.94%) -0.0004 0.0237 0.0000 0.0112 -0.0027 -0.9996 0.0005 -0.0126 115. (0.00010) RY*( 3)Br 8 s( 0.45%)p99.99( 99.55%) -0.0006 0.0672 0.0027 0.9892 -0.0001 0.0143 0.0003 -0.1296 116. (0.00001) RY*( 4)Br 8 s( 62.62%)p 0.60( 37.38%) 117. (0.12920) BD*( 1)Al 1 -Cl 4 ( 88.04%) 0.9383*Al 1 s( 20.14%)p 3.80( 76.53%)d 0.17( 3.34%) 0.0000 -0.0009 0.4487 0.0072 0.0002 -0.5764 -0.0148 -0.0001 0.0939 0.0008 -0.0002 -0.6497 -0.0432 -0.0337 0.1495 -0.0250 0.0893 0.0360 ( 11.96%) -0.3458*Cl 4 s( 22.49%)p 3.44( 77.34%)d 0.01( 0.18%) 0.0000 -0.0002 0.4741 0.0115 0.0000 0.7065 0.0008 0.0000 -0.1320 -0.0003 0.0000 0.5067 -0.0031 -0.0037 0.0357 -0.0056 0.0125 0.0172 118. (0.07595) BD*( 1)Al 1 -Cl 5 ( 82.73%) 0.9095*Al 1 s( 30.13%)p 2.23( 67.22%)d 0.09( 2.66%) 0.0000 -0.0001 0.5487 -0.0125 0.0000 0.2619 0.0136 0.0000 -0.7754 -0.0425 0.0000 0.0167 0.0002 -0.0694 0.0023 -0.0061 -0.1299 -0.0695 ( 17.27%) -0.4156*Cl 5 s( 28.60%)p 2.49( 71.13%)d 0.01( 0.27%) 0.0000 0.0000 0.5347 0.0072 0.0000 -0.2448 0.0049 0.0000 0.8066 -0.0255 0.0000 -0.0122 0.0007 -0.0251 0.0005 -0.0015 -0.0377 -0.0257 119. (0.07600) BD*( 1)Al 1 -Cl 6 ( 82.73%) 0.9096*Al 1 s( 30.12%)p 2.23( 67.22%)d 0.09( 2.66%) 0.0000 -0.0001 0.5487 -0.0126 0.0000 0.5762 0.0308 0.0000 0.5777 0.0317 0.0000 -0.0666 -0.0044 0.1445 -0.0148 -0.0163 -0.0240 -0.0681 ( 17.27%) -0.4156*Cl 6 s( 28.60%)p 2.49( 71.13%)d 0.01( 0.27%) 0.0000 0.0000 0.5348 0.0072 0.0000 -0.5747 0.0156 0.0000 -0.6121 0.0207 0.0000 0.0752 -0.0022 0.0449 -0.0053 -0.0056 -0.0029 -0.0251 120. (0.12991) BD*( 1)Al 1 -Br 8 ( 85.70%) 0.9258*Al 1 s( 19.59%)p 3.94( 77.19%)d 0.16( 3.22%) 0.0000 -0.0010 0.4416 0.0304 0.0003 -0.4720 -0.0077 -0.0001 0.1542 0.0045 0.0002 0.7235 0.0436 -0.0405 -0.1420 0.0447 0.0623 0.0671 ( 14.30%) -0.3781*Br 8 s( 17.68%)p 4.66( 82.32%) 0.4204 -0.0034 0.6764 -0.0020 -0.1914 0.0001 -0.5736 -0.0064 121. (0.07923) BD*( 1)Al 2 -Br 3 ( 78.87%) 0.8881*Al 2 s( 29.90%)p 2.25( 67.36%)d 0.09( 2.74%) 0.0000 -0.0001 0.5468 -0.0061 0.0000 -0.5823 -0.0431 0.0000 -0.5743 -0.0455 0.0000 0.0286 0.0012 0.1485 -0.0061 -0.0070 -0.0193 -0.0696 ( 21.13%) -0.4596*Br 3 s( 22.12%)p 3.52( 77.88%) 0.4703 -0.0033 0.6096 0.0162 0.6371 0.0198 -0.0236 -0.0009 122. (0.14084) BD*( 1)Al 2 -Cl 4 ( 87.90%) 0.9376*Al 2 s( 20.19%)p 3.79( 76.58%)d 0.16( 3.24%) 0.0000 0.0008 -0.4492 -0.0082 0.0002 -0.5380 -0.0158 0.0000 0.1713 0.0041 0.0002 0.6669 0.0441 0.0484 0.1433 -0.0462 -0.0741 -0.0432 ( 12.10%) -0.3478*Cl 4 s( 23.89%)p 3.18( 75.93%)d 0.01( 0.17%) 0.0000 0.0002 -0.4887 -0.0114 0.0000 0.6702 0.0010 0.0000 -0.1827 0.0000 0.0000 -0.5261 0.0029 0.0070 0.0336 -0.0103 -0.0099 -0.0189 123. (0.08454) BD*( 1)Al 2 -Cl 7 ( 82.78%) 0.9098*Al 2 s( 30.25%)p 2.22( 67.13%)d 0.09( 2.62%) 0.0000 0.0000 -0.5498 0.0162 0.0000 0.2573 0.0132 0.0000 -0.7744 -0.0489 0.0000 0.0529 0.0040 0.0679 -0.0059 0.0173 0.1282 0.0692 ( 17.22%) -0.4150*Cl 7 s( 29.67%)p 2.36( 70.06%)d 0.01( 0.27%) 0.0000 0.0000 -0.5447 -0.0074 0.0000 -0.2347 0.0046 0.0000 0.8006 -0.0252 0.0000 -0.0617 0.0018 0.0243 -0.0018 0.0060 0.0376 0.0252 124. (0.14149) BD*( 1)Al 2 -Br 8 ( 85.45%) 0.9244*Al 2 s( 19.61%)p 3.94( 77.31%)d 0.16( 3.08%) 0.0000 0.0009 -0.4418 -0.0300 0.0002 -0.5111 -0.0136 -0.0001 0.0813 -0.0019 -0.0002 -0.7093 -0.0441 0.0268 -0.1446 0.0259 -0.0711 -0.0585 ( 14.55%) -0.3815*Br 8 s( 18.84%)p 4.31( 81.16%) -0.4341 0.0032 0.7020 -0.0018 -0.1236 0.0007 0.5509 0.0063 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 4 132.4 170.1 139.2 170.9 6.8 55.0 349.4 7.5 2. BD ( 1)Al 1 -Cl 5 88.8 286.0 88.9 288.6 2.6 90.8 107.1 1.1 3. BD ( 1)Al 1 -Cl 6 94.8 47.7 94.7 45.1 2.6 84.9 226.6 1.2 4. BD ( 1)Al 1 -Br 8 41.6 163.1 33.3 161.7 8.3 129.6 344.2 8.8 5. BD ( 1)Al 2 -Br 3 88.1 227.1 88.1 224.7 2.3 -- -- -- 6. BD ( 1)Al 2 -Cl 4 134.1 343.6 140.8 342.4 6.8 53.1 164.8 7.2 7. BD ( 1)Al 2 -Cl 7 93.9 105.7 93.8 108.2 2.5 -- -- -- 8. BD ( 1)Al 2 -Br 8 43.4 350.6 35.1 351.4 8.3 128.1 170.0 8.5 40. LP ( 2)Br 3 -- -- 90.6 137.3 -- -- -- -- 41. LP ( 3)Br 3 -- -- 178.0 245.2 -- -- -- -- 42. LP ( 1)Cl 4 -- -- 176.3 254.8 -- -- -- -- 43. LP ( 2)Cl 4 -- -- 93.4 77.2 -- -- -- -- 44. LP ( 1)Cl 5 -- -- 87.7 283.8 -- -- -- -- 45. LP ( 2)Cl 5 -- -- 91.9 15.9 -- -- -- -- 46. LP ( 3)Cl 5 -- -- 177.7 229.4 -- -- -- -- 47. LP ( 1)Cl 6 -- -- 93.8 50.0 -- -- -- -- 48. LP ( 2)Cl 6 -- -- 88.6 317.9 -- -- -- -- 49. LP ( 3)Cl 6 -- -- 175.0 244.5 -- -- -- -- 50. LP ( 1)Cl 7 -- -- 93.0 104.0 -- -- -- -- 51. LP ( 2)Cl 7 -- -- 87.2 195.5 -- -- -- -- 52. LP ( 3)Cl 7 -- -- 175.2 249.5 -- -- -- -- 53. LP ( 1)Br 8 -- -- 3.4 48.0 -- -- -- -- 54. LP ( 2)Br 8 -- -- 93.4 77.2 -- -- -- -- 117. BD*( 1)Al 1 -Cl 4 132.4 170.1 139.2 170.9 6.8 55.0 349.4 7.5 120. BD*( 1)Al 1 -Br 8 41.6 163.1 33.3 161.7 8.3 129.6 344.2 8.8 122. BD*( 1)Al 2 -Cl 4 134.1 343.6 140.8 342.4 6.8 53.1 164.8 7.2 124. BD*( 1)Al 2 -Br 8 43.4 350.6 35.1 351.4 8.3 128.1 170.0 8.5 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Al 1 -Cl 4 / 64. RY*( 1)Al 2 0.53 1.16 0.022 1. BD ( 1)Al 1 -Cl 4 / 69. RY*( 6)Al 2 0.59 1.00 0.022 1. BD ( 1)Al 1 -Cl 4 /118. BD*( 1)Al 1 -Cl 5 1.26 0.78 0.028 1. BD ( 1)Al 1 -Cl 4 /119. BD*( 1)Al 1 -Cl 6 1.26 0.78 0.028 1. BD ( 1)Al 1 -Cl 4 /120. BD*( 1)Al 1 -Br 8 2.62 0.68 0.039 1. BD ( 1)Al 1 -Cl 4 /121. BD*( 1)Al 2 -Br 3 0.73 0.76 0.021 1. BD ( 1)Al 1 -Cl 4 /122. BD*( 1)Al 2 -Cl 4 0.80 0.69 0.022 1. BD ( 1)Al 1 -Cl 4 /124. BD*( 1)Al 2 -Br 8 2.10 0.67 0.034 2. BD ( 1)Al 1 -Cl 5 / 57. RY*( 3)Al 1 0.78 1.24 0.028 2. BD ( 1)Al 1 -Cl 5 /117. BD*( 1)Al 1 -Cl 4 1.82 0.75 0.034 2. BD ( 1)Al 1 -Cl 5 /119. BD*( 1)Al 1 -Cl 6 0.81 0.83 0.023 2. BD ( 1)Al 1 -Cl 5 /120. BD*( 1)Al 1 -Br 8 1.72 0.73 0.032 3. BD ( 1)Al 1 -Cl 6 / 57. RY*( 3)Al 1 0.77 1.24 0.028 3. BD ( 1)Al 1 -Cl 6 /117. BD*( 1)Al 1 -Cl 4 1.83 0.75 0.034 3. BD ( 1)Al 1 -Cl 6 /118. BD*( 1)Al 1 -Cl 5 0.81 0.83 0.023 3. BD ( 1)Al 1 -Cl 6 /120. BD*( 1)Al 1 -Br 8 1.73 0.73 0.033 4. BD ( 1)Al 1 -Br 8 /117. BD*( 1)Al 1 -Cl 4 3.10 0.56 0.038 4. BD ( 1)Al 1 -Br 8 /118. BD*( 1)Al 1 -Cl 5 1.71 0.64 0.030 4. BD ( 1)Al 1 -Br 8 /119. BD*( 1)Al 1 -Cl 6 1.70 0.64 0.030 4. BD ( 1)Al 1 -Br 8 /121. BD*( 1)Al 2 -Br 3 0.74 0.62 0.019 4. BD ( 1)Al 1 -Br 8 /122. BD*( 1)Al 2 -Cl 4 2.55 0.55 0.034 4. BD ( 1)Al 1 -Br 8 /124. BD*( 1)Al 2 -Br 8 0.75 0.53 0.018 5. BD ( 1)Al 2 -Br 3 /122. BD*( 1)Al 2 -Cl 4 2.78 0.58 0.037 5. BD ( 1)Al 2 -Br 3 /123. BD*( 1)Al 2 -Cl 7 1.91 0.66 0.032 5. BD ( 1)Al 2 -Br 3 /124. BD*( 1)Al 2 -Br 8 2.62 0.55 0.035 6. BD ( 1)Al 2 -Cl 4 / 59. RY*( 5)Al 1 0.75 1.06 0.025 6. BD ( 1)Al 2 -Cl 4 /117. BD*( 1)Al 1 -Cl 4 0.76 0.72 0.021 6. BD ( 1)Al 2 -Cl 4 /118. BD*( 1)Al 1 -Cl 5 0.54 0.79 0.019 6. BD ( 1)Al 2 -Cl 4 /119. BD*( 1)Al 1 -Cl 6 0.57 0.79 0.019 6. BD ( 1)Al 2 -Cl 4 /120. BD*( 1)Al 1 -Br 8 1.83 0.69 0.032 6. BD ( 1)Al 2 -Cl 4 /121. BD*( 1)Al 2 -Br 3 1.23 0.77 0.028 6. BD ( 1)Al 2 -Cl 4 /123. BD*( 1)Al 2 -Cl 7 1.30 0.79 0.029 6. BD ( 1)Al 2 -Cl 4 /124. BD*( 1)Al 2 -Br 8 2.79 0.68 0.040 7. BD ( 1)Al 2 -Cl 7 / 66. RY*( 3)Al 2 0.98 1.21 0.031 7. BD ( 1)Al 2 -Cl 7 /121. BD*( 1)Al 2 -Br 3 0.90 0.82 0.025 7. BD ( 1)Al 2 -Cl 7 /122. BD*( 1)Al 2 -Cl 4 1.83 0.76 0.034 7. BD ( 1)Al 2 -Cl 7 /124. BD*( 1)Al 2 -Br 8 1.71 0.73 0.033 8. BD ( 1)Al 2 -Br 8 / 59. RY*( 5)Al 1 0.53 0.91 0.020 8. BD ( 1)Al 2 -Br 8 /117. BD*( 1)Al 1 -Cl 4 2.25 0.57 0.033 8. BD ( 1)Al 2 -Br 8 /118. BD*( 1)Al 1 -Cl 5 0.53 0.64 0.017 8. BD ( 1)Al 2 -Br 8 /119. BD*( 1)Al 1 -Cl 6 0.56 0.64 0.017 8. BD ( 1)Al 2 -Br 8 /120. BD*( 1)Al 1 -Br 8 0.73 0.54 0.018 8. BD ( 1)Al 2 -Br 8 /121. BD*( 1)Al 2 -Br 3 1.62 0.62 0.029 8. BD ( 1)Al 2 -Br 8 /122. BD*( 1)Al 2 -Cl 4 3.30 0.56 0.039 8. BD ( 1)Al 2 -Br 8 /123. BD*( 1)Al 2 -Cl 7 1.76 0.64 0.030 10. CR ( 2)Al 1 /122. BD*( 1)Al 2 -Cl 4 0.96 4.80 0.063 10. CR ( 2)Al 1 /124. BD*( 1)Al 2 -Br 8 0.69 4.78 0.053 15. CR ( 2)Al 2 /117. BD*( 1)Al 1 -Cl 4 0.83 4.81 0.058 15. CR ( 2)Al 2 /120. BD*( 1)Al 1 -Br 8 0.59 4.79 0.049 20. CR ( 2)Cl 4 / 56. RY*( 2)Al 1 0.69 10.71 0.077 20. CR ( 2)Cl 4 / 65. RY*( 2)Al 2 0.78 10.69 0.082 25. CR ( 2)Cl 5 / 55. RY*( 1)Al 1 0.56 10.39 0.068 25. CR ( 2)Cl 5 / 57. RY*( 3)Al 1 1.55 10.38 0.114 25. CR ( 2)Cl 5 / 60. RY*( 6)Al 1 0.68 10.11 0.074 30. CR ( 2)Cl 6 / 55. RY*( 1)Al 1 0.56 10.39 0.068 30. CR ( 2)Cl 6 / 57. RY*( 3)Al 1 1.55 10.37 0.114 30. CR ( 2)Cl 6 / 60. RY*( 6)Al 1 0.53 10.11 0.066 35. CR ( 2)Cl 7 / 66. RY*( 3)Al 2 2.42 10.35 0.142 35. CR ( 2)Cl 7 / 69. RY*( 6)Al 2 0.69 10.20 0.075 39. LP ( 1)Br 3 / 64. RY*( 1)Al 2 1.46 1.11 0.036 39. LP ( 1)Br 3 / 66. RY*( 3)Al 2 1.59 1.09 0.037 39. LP ( 1)Br 3 / 68. RY*( 5)Al 2 1.39 0.93 0.032 39. LP ( 1)Br 3 / 73. RY*( 1)Br 3 1.07 5.74 0.070 39. LP ( 1)Br 3 / 75. RY*( 3)Br 3 0.91 3.44 0.050 39. LP ( 1)Br 3 / 76. RY*( 4)Br 3 1.24 12.24 0.110 39. LP ( 1)Br 3 /123. BD*( 1)Al 2 -Cl 7 0.93 0.72 0.024 40. LP ( 2)Br 3 / 64. RY*( 1)Al 2 1.34 0.80 0.030 40. LP ( 2)Br 3 / 66. RY*( 3)Al 2 0.78 0.78 0.022 40. LP ( 2)Br 3 / 69. RY*( 6)Al 2 0.60 0.64 0.018 40. LP ( 2)Br 3 /122. BD*( 1)Al 2 -Cl 4 3.30 0.33 0.030 40. LP ( 2)Br 3 /123. BD*( 1)Al 2 -Cl 7 6.06 0.41 0.045 40. LP ( 2)Br 3 /124. BD*( 1)Al 2 -Br 8 2.72 0.31 0.026 41. LP ( 3)Br 3 / 65. RY*( 2)Al 2 1.27 0.78 0.029 41. LP ( 3)Br 3 / 67. RY*( 4)Al 2 1.34 0.74 0.029 41. LP ( 3)Br 3 /122. BD*( 1)Al 2 -Cl 4 5.46 0.33 0.039 41. LP ( 3)Br 3 /124. BD*( 1)Al 2 -Br 8 7.01 0.31 0.042 42. LP ( 1)Cl 4 / 56. RY*( 2)Al 1 1.06 1.28 0.033 42. LP ( 1)Cl 4 / 62. RY*( 8)Al 1 0.51 1.09 0.021 42. LP ( 1)Cl 4 / 65. RY*( 2)Al 2 1.20 1.27 0.035 43. LP ( 2)Cl 4 / 66. RY*( 3)Al 2 0.61 0.87 0.021 43. LP ( 2)Cl 4 /118. BD*( 1)Al 1 -Cl 5 2.65 0.51 0.033 43. LP ( 2)Cl 4 /119. BD*( 1)Al 1 -Cl 6 2.64 0.51 0.033 43. LP ( 2)Cl 4 /121. BD*( 1)Al 2 -Br 3 3.08 0.49 0.035 43. LP ( 2)Cl 4 /123. BD*( 1)Al 2 -Cl 7 2.92 0.50 0.034 44. LP ( 1)Cl 5 / 55. RY*( 1)Al 1 0.66 1.42 0.027 44. LP ( 1)Cl 5 / 57. RY*( 3)Al 1 1.68 1.40 0.043 44. LP ( 1)Cl 5 / 60. RY*( 6)Al 1 1.05 1.14 0.031 44. LP ( 1)Cl 5 /119. BD*( 1)Al 1 -Cl 6 1.09 1.00 0.030 45. LP ( 2)Cl 5 / 55. RY*( 1)Al 1 2.30 0.87 0.040 45. LP ( 2)Cl 5 / 57. RY*( 3)Al 1 0.55 0.85 0.020 45. LP ( 2)Cl 5 /117. BD*( 1)Al 1 -Cl 4 3.42 0.37 0.032 45. LP ( 2)Cl 5 /119. BD*( 1)Al 1 -Cl 6 6.26 0.45 0.048 45. LP ( 2)Cl 5 /120. BD*( 1)Al 1 -Br 8 2.70 0.35 0.028 46. LP ( 3)Cl 5 / 56. RY*( 2)Al 1 1.54 0.83 0.032 46. LP ( 3)Cl 5 / 58. RY*( 4)Al 1 1.98 0.80 0.036 46. LP ( 3)Cl 5 /117. BD*( 1)Al 1 -Cl 4 5.64 0.37 0.042 46. LP ( 3)Cl 5 /120. BD*( 1)Al 1 -Br 8 7.20 0.35 0.045 47. LP ( 1)Cl 6 / 55. RY*( 1)Al 1 0.66 1.42 0.027 47. LP ( 1)Cl 6 / 57. RY*( 3)Al 1 1.67 1.40 0.043 47. LP ( 1)Cl 6 / 60. RY*( 6)Al 1 0.84 1.14 0.028 47. LP ( 1)Cl 6 /118. BD*( 1)Al 1 -Cl 5 1.08 1.00 0.030 48. LP ( 2)Cl 6 / 55. RY*( 1)Al 1 2.29 0.87 0.040 48. LP ( 2)Cl 6 / 57. RY*( 3)Al 1 0.55 0.85 0.020 48. LP ( 2)Cl 6 /117. BD*( 1)Al 1 -Cl 4 3.41 0.37 0.032 48. LP ( 2)Cl 6 /118. BD*( 1)Al 1 -Cl 5 6.26 0.45 0.048 48. LP ( 2)Cl 6 /120. BD*( 1)Al 1 -Br 8 2.70 0.35 0.028 49. LP ( 3)Cl 6 / 56. RY*( 2)Al 1 1.54 0.83 0.032 49. LP ( 3)Cl 6 / 58. RY*( 4)Al 1 1.98 0.80 0.036 49. LP ( 3)Cl 6 /117. BD*( 1)Al 1 -Cl 4 5.65 0.37 0.042 49. LP ( 3)Cl 6 /120. BD*( 1)Al 1 -Br 8 7.19 0.35 0.045 50. LP ( 1)Cl 7 / 66. RY*( 3)Al 2 3.29 1.36 0.060 50. LP ( 1)Cl 7 / 69. RY*( 6)Al 2 0.96 1.21 0.031 50. LP ( 1)Cl 7 /121. BD*( 1)Al 2 -Br 3 1.22 0.98 0.031 51. LP ( 2)Cl 7 / 64. RY*( 1)Al 2 3.65 0.83 0.050 51. LP ( 2)Cl 7 / 68. RY*( 5)Al 2 0.66 0.65 0.019 51. LP ( 2)Cl 7 / 73. RY*( 1)Br 3 0.72 5.46 0.057 51. LP ( 2)Cl 7 / 75. RY*( 3)Br 3 0.72 3.15 0.043 51. LP ( 2)Cl 7 / 76. RY*( 4)Br 3 0.80 11.96 0.089 51. LP ( 2)Cl 7 /121. BD*( 1)Al 2 -Br 3 7.31 0.43 0.050 51. LP ( 2)Cl 7 /122. BD*( 1)Al 2 -Cl 4 3.61 0.36 0.033 51. LP ( 2)Cl 7 /124. BD*( 1)Al 2 -Br 8 2.90 0.34 0.029 52. LP ( 3)Cl 7 / 65. RY*( 2)Al 2 1.57 0.81 0.032 52. LP ( 3)Cl 7 / 67. RY*( 4)Al 2 2.16 0.78 0.037 52. LP ( 3)Cl 7 /122. BD*( 1)Al 2 -Cl 4 5.69 0.36 0.041 52. LP ( 3)Cl 7 /124. BD*( 1)Al 2 -Br 8 7.32 0.34 0.045 53. LP ( 1)Br 8 / 56. RY*( 2)Al 1 1.06 1.09 0.030 53. LP ( 1)Br 8 / 61. RY*( 7)Al 1 0.60 0.82 0.020 53. LP ( 1)Br 8 / 64. RY*( 1)Al 2 0.55 1.09 0.022 53. LP ( 1)Br 8 / 65. RY*( 2)Al 2 1.24 1.07 0.033 53. LP ( 1)Br 8 / 70. RY*( 7)Al 2 0.65 0.85 0.021 53. LP ( 1)Br 8 /113. RY*( 1)Br 8 1.02 9.23 0.087 53. LP ( 1)Br 8 /116. RY*( 4)Br 8 1.02 11.61 0.098 54. LP ( 2)Br 8 / 66. RY*( 3)Al 2 0.57 0.83 0.020 54. LP ( 2)Br 8 / 73. RY*( 1)Br 3 0.50 5.47 0.047 54. LP ( 2)Br 8 / 76. RY*( 4)Br 3 0.51 11.97 0.071 54. LP ( 2)Br 8 /118. BD*( 1)Al 1 -Cl 5 2.62 0.47 0.031 54. LP ( 2)Br 8 /119. BD*( 1)Al 1 -Cl 6 2.61 0.47 0.031 54. LP ( 2)Br 8 /121. BD*( 1)Al 2 -Br 3 3.11 0.44 0.033 54. LP ( 2)Br 8 /123. BD*( 1)Al 2 -Cl 7 2.91 0.46 0.033 117. BD*( 1)Al 1 -Cl 4 / 55. RY*( 1)Al 1 0.96 0.50 0.071 117. BD*( 1)Al 1 -Cl 4 / 56. RY*( 2)Al 1 3.24 0.45 0.124 117. BD*( 1)Al 1 -Cl 4 / 83. RY*( 7)Cl 4 1.09 0.87 0.108 117. BD*( 1)Al 1 -Cl 4 /118. BD*( 1)Al 1 -Cl 5 2.29 0.08 0.037 117. BD*( 1)Al 1 -Cl 4 /119. BD*( 1)Al 1 -Cl 6 2.29 0.08 0.037 120. BD*( 1)Al 1 -Br 8 / 56. RY*( 2)Al 1 0.83 0.48 0.065 120. BD*( 1)Al 1 -Br 8 /113. RY*( 1)Br 8 0.75 8.62 0.282 120. BD*( 1)Al 1 -Br 8 /115. RY*( 3)Br 8 0.54 0.75 0.071 120. BD*( 1)Al 1 -Br 8 /116. RY*( 4)Br 8 0.62 11.00 0.290 120. BD*( 1)Al 1 -Br 8 /117. BD*( 1)Al 1 -Cl 4 2.73 0.03 0.021 120. BD*( 1)Al 1 -Br 8 /118. BD*( 1)Al 1 -Cl 5 1.78 0.10 0.038 120. BD*( 1)Al 1 -Br 8 /119. BD*( 1)Al 1 -Cl 6 1.78 0.10 0.038 120. BD*( 1)Al 1 -Br 8 /122. BD*( 1)Al 2 -Cl 4 2.15 0.02 0.014 122. BD*( 1)Al 2 -Cl 4 / 64. RY*( 1)Al 2 0.90 0.47 0.064 122. BD*( 1)Al 2 -Cl 4 / 65. RY*( 2)Al 2 3.48 0.45 0.123 122. BD*( 1)Al 2 -Cl 4 / 83. RY*( 7)Cl 4 1.10 0.88 0.105 122. BD*( 1)Al 2 -Cl 4 /121. BD*( 1)Al 2 -Br 3 3.14 0.07 0.039 122. BD*( 1)Al 2 -Cl 4 /123. BD*( 1)Al 2 -Cl 7 2.11 0.08 0.035 124. BD*( 1)Al 2 -Br 8 / 65. RY*( 2)Al 2 0.86 0.47 0.063 124. BD*( 1)Al 2 -Br 8 / 70. RY*( 7)Al 2 0.62 0.24 0.041 124. BD*( 1)Al 2 -Br 8 /113. RY*( 1)Br 8 1.05 8.63 0.319 124. BD*( 1)Al 2 -Br 8 /116. RY*( 4)Br 8 0.82 11.00 0.318 124. BD*( 1)Al 2 -Br 8 /117. BD*( 1)Al 1 -Cl 4 1.12 0.03 0.015 124. BD*( 1)Al 2 -Br 8 /121. BD*( 1)Al 2 -Br 3 2.33 0.09 0.039 124. BD*( 1)Al 2 -Br 8 /122. BD*( 1)Al 2 -Cl 4 2.86 0.02 0.019 124. BD*( 1)Al 2 -Br 8 /123. BD*( 1)Al 2 -Cl 7 1.72 0.10 0.035 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Al2Cl4Br2) 1. BD ( 1)Al 1 -Cl 4 1.96819 -0.67061 120(g),124(v),118(g),119(g) 122(g),121(v),69(v),64(v) 2. BD ( 1)Al 1 -Cl 5 1.97679 -0.72271 117(g),120(g),119(g),57(g) 3. BD ( 1)Al 1 -Cl 6 1.97678 -0.72278 117(g),120(g),118(g),57(g) 4. BD ( 1)Al 1 -Br 8 1.96123 -0.52825 117(g),122(v),118(g),119(g) 124(g),121(v) 5. BD ( 1)Al 2 -Br 3 1.96854 -0.55527 122(g),124(g),123(g) 6. BD ( 1)Al 2 -Cl 4 1.96849 -0.68332 124(g),120(v),123(g),121(g) 117(g),59(v),119(v),118(v) 7. BD ( 1)Al 2 -Cl 7 1.97624 -0.73501 122(g),124(g),66(g),121(g) 8. BD ( 1)Al 2 -Br 8 1.96157 -0.53474 122(g),117(v),123(g),121(g) 120(g),119(v),59(v),118(v) 9. CR ( 1)Al 1 2.00000 -55.59672 10. CR ( 2)Al 1 1.99949 -4.77856 122(v),124(v) 11. CR ( 3)Al 1 1.99993 -2.79934 12. CR ( 4)Al 1 1.99996 -2.79638 13. CR ( 5)Al 1 1.99992 -2.80133 14. CR ( 1)Al 2 2.00000 -55.59571 15. CR ( 2)Al 2 1.99957 -4.78226 117(v),120(v) 16. CR ( 3)Al 2 1.99994 -2.80094 17. CR ( 4)Al 2 1.99996 -2.79809 18. CR ( 5)Al 2 1.99993 -2.80248 19. CR ( 1)Cl 4 2.00000 -100.55746 20. CR ( 2)Cl 4 1.99979 -10.22372 65(v),56(v) 21. CR ( 3)Cl 4 1.99994 -7.28062 22. CR ( 4)Cl 4 1.99998 -7.27703 23. CR ( 5)Cl 4 1.99997 -7.27997 24. CR ( 1)Cl 5 2.00000 -100.79575 25. CR ( 2)Cl 5 1.99977 -9.86390 57(v),60(v),55(v) 26. CR ( 3)Cl 5 1.99998 -7.22205 27. CR ( 4)Cl 5 1.99994 -7.22571 28. CR ( 5)Cl 5 1.99999 -7.22189 29. CR ( 1)Cl 6 2.00000 -100.79959 30. CR ( 2)Cl 6 1.99977 -9.86025 57(v),55(v),60(v) 31. CR ( 3)Cl 6 1.99996 -7.22380 32. CR ( 4)Cl 6 1.99996 -7.22407 33. CR ( 5)Cl 6 1.99999 -7.22200 34. CR ( 1)Cl 7 2.00000 -100.77439 35. CR ( 2)Cl 7 1.99977 -9.87582 66(v),69(v) 36. CR ( 3)Cl 7 1.99998 -7.22252 37. CR ( 4)Cl 7 1.99994 -7.22624 38. CR ( 5)Cl 7 1.99999 -7.22241 39. LP ( 1)Br 3 1.97813 -0.62272 66(v),64(v),68(v),76(g) 73(g),123(v),75(g) 40. LP ( 2)Br 3 1.92592 -0.31069 123(v),122(v),124(v),64(v) 66(v),69(v) 41. LP ( 3)Br 3 1.91767 -0.31164 124(v),122(v),67(v),65(v) 42. LP ( 1)Cl 4 1.98117 -0.80159 65(v),56(v),62(v) 43. LP ( 2)Cl 4 1.95298 -0.39715 121(v),123(v),118(v),119(v) 66(v) 44. LP ( 1)Cl 5 1.98419 -0.89093 57(v),119(v),60(v),55(v) 45. LP ( 2)Cl 5 1.93201 -0.34218 119(v),117(v),120(v),55(v) 57(v) 46. LP ( 3)Cl 5 1.92510 -0.34301 120(v),117(v),58(v),56(v) 47. LP ( 1)Cl 6 1.98420 -0.89096 57(v),118(v),60(v),55(v) 48. LP ( 2)Cl 6 1.93203 -0.34224 118(v),117(v),120(v),55(v) 57(v) 49. LP ( 3)Cl 6 1.92507 -0.34307 120(v),117(v),58(v),56(v) 50. LP ( 1)Cl 7 1.98219 -0.88867 66(v),121(v),69(v) 51. LP ( 2)Cl 7 1.92995 -0.34122 121(v),122(v),64(v),124(v) 76(r),75(r),73(r),68(v) 52. LP ( 3)Cl 7 1.92300 -0.34300 124(v),122(v),67(v),65(v) 53. LP ( 1)Br 8 1.97978 -0.60474 65(v),56(v),116(g),113(g) 70(v),61(v),64(v) 54. LP ( 2)Br 8 1.94836 -0.35522 121(v),123(v),118(v),119(v) 66(v),76(r),73(r) 55. RY*( 1)Al 1 0.02346 0.52938 56. RY*( 2)Al 1 0.02131 0.48311 57. RY*( 3)Al 1 0.01806 0.51266 58. RY*( 4)Al 1 0.00961 0.46093 59. RY*( 5)Al 1 0.00400 0.37380 60. RY*( 6)Al 1 0.00391 0.25088 61. RY*( 7)Al 1 0.00274 0.22026 62. RY*( 8)Al 1 0.00182 0.29071 63. RY*( 9)Al 1 0.00073 0.19109 64. RY*( 1)Al 2 0.02529 0.48897 65. RY*( 2)Al 2 0.02252 0.46829 66. RY*( 3)Al 2 0.02131 0.47131 67. RY*( 4)Al 2 0.00912 0.43330 68. RY*( 5)Al 2 0.00558 0.30979 69. RY*( 6)Al 2 0.00402 0.32542 70. RY*( 7)Al 2 0.00289 0.24207 71. RY*( 8)Al 2 0.00214 0.32361 72. RY*( 9)Al 2 0.00102 0.22190 73. RY*( 1)Br 3 0.00011 5.11388 74. RY*( 2)Br 3 0.00009 1.18071 75. RY*( 3)Br 3 0.00007 2.81297 76. RY*( 4)Br 3 0.00002 11.61888 77. RY*( 1)Cl 4 0.00094 0.72619 78. RY*( 2)Cl 4 0.00050 0.79453 79. RY*( 3)Cl 4 0.00033 0.79960 80. RY*( 4)Cl 4 0.00023 0.59921 81. RY*( 5)Cl 4 0.00016 0.71333 82. RY*( 6)Cl 4 0.00017 0.63529 83. RY*( 7)Cl 4 0.00009 0.90234 84. RY*( 8)Cl 4 0.00006 0.78862 85. RY*( 9)Cl 4 0.00004 0.52243 86. RY*( 1)Cl 5 0.00041 0.83541 87. RY*( 2)Cl 5 0.00014 0.61911 88. RY*( 3)Cl 5 0.00014 0.54971 89. RY*( 4)Cl 5 0.00011 0.76431 90. RY*( 5)Cl 5 0.00008 0.82008 91. RY*( 6)Cl 5 0.00005 0.66667 92. RY*( 7)Cl 5 0.00001 0.72067 93. RY*( 8)Cl 5 0.00001 0.85222 94. RY*( 9)Cl 5 0.00001 0.83930 95. RY*( 1)Cl 6 0.00042 0.83261 96. RY*( 2)Cl 6 0.00014 0.55110 97. RY*( 3)Cl 6 0.00014 0.62564 98. RY*( 4)Cl 6 0.00011 0.75330 99. RY*( 5)Cl 6 0.00008 0.81948 100. RY*( 6)Cl 6 0.00005 0.66729 101. RY*( 7)Cl 6 0.00001 0.85249 102. RY*( 8)Cl 6 0.00001 0.74330 103. RY*( 9)Cl 6 0.00001 0.81970 104. RY*( 1)Cl 7 0.00048 0.80965 105. RY*( 2)Cl 7 0.00018 0.52650 106. RY*( 3)Cl 7 0.00014 0.64170 107. RY*( 4)Cl 7 0.00012 0.72931 108. RY*( 5)Cl 7 0.00008 0.85516 109. RY*( 6)Cl 7 0.00005 0.70209 110. RY*( 7)Cl 7 0.00001 0.71053 111. RY*( 8)Cl 7 0.00001 0.84962 112. RY*( 9)Cl 7 0.00001 0.83111 113. RY*( 1)Br 8 0.00025 8.62504 114. RY*( 2)Br 8 0.00014 0.56897 115. RY*( 3)Br 8 0.00010 0.75660 116. RY*( 4)Br 8 0.00001 11.00166 117. BD*( 1)Al 1 -Cl 4 0.12920 0.03174 122(g),56(g),118(g),119(g) 120(g),83(g),55(g),124(v) 118. BD*( 1)Al 1 -Cl 5 0.07595 0.10984 119. BD*( 1)Al 1 -Cl 6 0.07600 0.10978 120. BD*( 1)Al 1 -Br 8 0.12991 0.00540 117(g),118(g),119(g),122(v) 113(g),56(g),116(g),115(g) 121. BD*( 1)Al 2 -Br 3 0.07923 0.08849 122. BD*( 1)Al 2 -Cl 4 0.14084 0.02195 117(g),65(g),121(g),124(g) 123(g),120(v),83(g),64(g) 123. BD*( 1)Al 2 -Cl 7 0.08454 0.10214 124. BD*( 1)Al 2 -Br 8 0.14149 -0.00157 121(g),122(g),123(g),113(g) 116(g),65(g),70(g),117(v) 120(g) ------------------------------- Total Lewis 162.95701 ( 99.3640%) Valence non-Lewis 0.85715 ( 0.5227%) Rydberg non-Lewis 0.18583 ( 0.1133%) ------------------------------- Total unit 1 164.00000 (100.0000%) Charge unit 1 0.00000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.2949 -0.0032 -0.0029 -0.0018 1.2691 1.6593 Low frequencies --- 16.9144 55.8709 80.0771 Diagonal vibrational polarizability: 100.4548002 71.2881275 44.7366918 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 16.9136 55.8708 80.0771 Red. masses -- 42.7065 41.0507 42.8509 Frc consts -- 0.0072 0.0755 0.1619 IR Inten -- 0.3974 0.0380 0.1233 Atom AN X Y Z X Y Z X Y Z 1 13 0.06 0.03 0.00 0.01 0.01 -0.01 -0.25 -0.03 -0.01 2 13 0.03 -0.07 -0.01 0.01 0.02 -0.14 0.10 0.15 -0.03 3 35 -0.26 0.20 0.04 0.04 0.02 0.35 0.39 -0.10 0.02 4 17 -0.03 -0.38 0.02 0.09 0.11 -0.09 -0.10 -0.02 -0.11 5 17 0.52 0.17 0.05 -0.02 -0.01 -0.47 -0.35 -0.05 0.06 6 17 -0.30 0.35 -0.06 0.05 0.04 0.56 -0.49 0.17 -0.12 7 17 0.37 0.02 -0.10 -0.01 -0.01 -0.52 0.46 0.25 -0.06 8 35 -0.02 -0.26 0.01 -0.09 -0.08 -0.07 -0.13 -0.10 0.09 4 5 6 A A A Frequencies -- 92.0908 106.7653 109.6044 Red. masses -- 45.0073 36.5858 43.3262 Frc consts -- 0.2249 0.2457 0.3067 IR Inten -- 0.5522 0.0152 5.1474 Atom AN X Y Z X Y Z X Y Z 1 13 0.06 0.07 -0.02 -0.06 -0.35 0.02 -0.02 -0.02 -0.14 2 13 -0.01 0.13 -0.13 -0.02 0.32 0.00 -0.04 -0.04 -0.27 3 35 0.07 0.08 0.18 0.23 0.14 -0.03 0.00 -0.07 0.14 4 17 0.15 0.46 -0.10 -0.09 -0.18 0.06 0.00 -0.14 -0.31 5 17 0.08 0.09 0.49 0.47 -0.21 -0.07 0.06 0.01 0.26 6 17 0.18 -0.07 -0.33 -0.27 -0.17 0.07 0.02 -0.01 0.37 7 17 -0.25 0.07 -0.09 -0.48 0.20 0.06 0.20 0.08 0.57 8 35 -0.16 -0.39 -0.12 -0.04 0.03 -0.03 -0.10 0.11 -0.40 7 8 9 A A A Frequencies -- 121.0987 148.8968 154.3426 Red. masses -- 41.4843 35.4172 36.7696 Frc consts -- 0.3584 0.4626 0.5161 IR Inten -- 7.5677 5.2015 6.2798 Atom AN X Y Z X Y Z X Y Z 1 13 -0.08 0.07 0.10 0.15 -0.01 0.39 -0.05 -0.33 0.05 2 13 -0.22 0.07 0.01 0.21 -0.14 -0.40 -0.03 -0.13 -0.02 3 35 0.02 -0.18 0.02 0.02 0.12 0.08 -0.16 -0.10 0.03 4 17 -0.13 0.02 0.14 0.44 -0.13 -0.03 0.19 0.62 -0.03 5 17 0.39 0.20 -0.25 -0.11 -0.10 -0.28 0.29 -0.27 0.03 6 17 0.35 -0.35 -0.21 -0.05 0.11 -0.28 -0.40 -0.06 -0.05 7 17 0.35 0.24 0.02 -0.09 -0.20 0.26 0.22 -0.07 -0.04 8 35 -0.34 0.09 0.07 -0.23 0.07 0.07 0.05 0.16 0.00 10 11 12 A A A Frequencies -- 185.7244 210.9966 257.1714 Red. masses -- 35.9638 33.2896 39.7131 Frc consts -- 0.7309 0.8732 1.5475 IR Inten -- 0.9007 20.9871 9.6692 Atom AN X Y Z X Y Z X Y Z 1 13 0.38 -0.06 0.25 0.24 -0.09 -0.53 -0.18 0.06 0.42 2 13 -0.31 0.21 -0.02 0.14 -0.07 0.63 0.13 -0.21 0.10 3 35 -0.07 -0.17 0.00 0.05 0.07 -0.01 0.15 0.17 -0.03 4 17 0.10 -0.05 0.47 0.15 0.00 0.14 -0.28 0.13 0.47 5 17 -0.15 -0.26 -0.04 -0.01 -0.19 0.01 -0.02 0.17 -0.03 6 17 0.02 0.30 -0.08 0.06 0.17 -0.02 -0.11 -0.15 -0.01 7 17 0.01 0.37 -0.03 0.05 -0.17 -0.01 0.13 -0.40 -0.03 8 35 0.05 -0.04 -0.22 -0.29 0.07 -0.08 0.00 -0.01 -0.33 13 14 15 A A A Frequencies -- 289.1422 384.3458 424.1068 Red. masses -- 34.0552 29.9381 30.3821 Frc consts -- 1.6775 2.6057 3.2197 IR Inten -- 48.0793 153.1620 274.7728 Atom AN X Y Z X Y Z X Y Z 1 13 -0.38 0.08 -0.07 0.05 0.02 0.59 0.15 -0.05 -0.12 2 13 -0.04 0.10 0.29 0.22 0.09 0.56 0.86 0.12 -0.15 3 35 -0.06 -0.06 0.01 -0.06 -0.06 -0.02 -0.14 -0.14 0.01 4 17 0.64 -0.15 0.12 -0.07 -0.02 -0.48 -0.15 0.03 0.20 5 17 -0.08 0.34 -0.05 0.02 -0.06 -0.04 -0.04 0.14 0.01 6 17 -0.22 -0.28 -0.01 0.04 0.04 -0.05 -0.09 -0.10 0.02 7 17 -0.06 0.14 0.00 -0.04 0.09 -0.05 -0.09 0.19 -0.01 8 35 0.07 -0.03 -0.11 -0.02 -0.01 -0.10 -0.04 0.00 -0.01 16 17 18 A A A Frequencies -- 493.0268 574.5091 614.7306 Red. masses -- 29.9247 29.4096 29.1087 Frc consts -- 4.2857 5.7192 6.4810 IR Inten -- 107.1016 121.8897 196.9530 Atom AN X Y Z X Y Z X Y Z 1 13 0.75 -0.17 0.01 0.03 -0.09 0.01 0.20 0.83 -0.05 2 13 -0.24 -0.07 0.05 -0.04 0.85 -0.05 0.00 0.09 -0.01 3 35 0.04 0.04 0.00 -0.06 -0.07 0.00 -0.01 -0.01 0.00 4 17 -0.05 0.01 -0.12 0.00 -0.02 -0.02 0.00 -0.01 0.00 5 17 -0.13 0.38 -0.01 -0.02 0.06 0.00 0.09 -0.35 0.01 6 17 -0.29 -0.29 0.03 0.01 0.02 0.00 -0.24 -0.27 0.03 7 17 0.01 -0.01 0.00 0.13 -0.48 0.03 0.01 -0.05 0.00 8 35 -0.01 0.01 0.03 0.00 0.00 0.01 0.00 -0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 13 and mass 26.98154 Atom 2 has atomic number 13 and mass 26.98154 Atom 3 has atomic number 35 and mass 78.91834 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 17 and mass 34.96885 Atom 6 has atomic number 17 and mass 34.96885 Atom 7 has atomic number 17 and mass 34.96885 Atom 8 has atomic number 35 and mass 78.91834 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3250.488306709.788707581.40803 X 0.99971 -0.02333 -0.00576 Y 0.02325 0.99962 -0.01502 Z 0.00610 0.01489 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02665 0.01291 0.01142 Rotational constants (GHZ): 0.55522 0.26897 0.23805 Zero-point vibrational energy 25835.8 (Joules/Mol) 6.17491 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 24.33 80.39 115.21 132.50 153.61 (Kelvin) 157.70 174.23 214.23 222.06 267.22 303.58 370.01 416.01 552.99 610.19 709.35 826.59 884.46 Zero-point correction= 0.009840 (Hartree/Particle) Thermal correction to Energy= 0.022544 Thermal correction to Enthalpy= 0.023488 Thermal correction to Gibbs Free Energy= -0.034457 Sum of electronic and zero-point Energies= -2352.401267 Sum of electronic and thermal Energies= -2352.388563 Sum of electronic and thermal Enthalpies= -2352.387619 Sum of electronic and thermal Free Energies= -2352.445564 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.147 36.861 121.956 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.469 Vibrational 12.369 30.899 45.021 Vibration 1 0.593 1.986 6.967 Vibration 2 0.596 1.975 4.598 Vibration 3 0.600 1.963 3.889 Vibration 4 0.602 1.955 3.615 Vibration 5 0.606 1.944 3.327 Vibration 6 0.606 1.942 3.276 Vibration 7 0.609 1.932 3.083 Vibration 8 0.618 1.904 2.686 Vibration 9 0.620 1.898 2.618 Vibration 10 0.632 1.859 2.270 Vibration 11 0.643 1.824 2.035 Vibration 12 0.667 1.751 1.681 Vibration 13 0.686 1.694 1.479 Vibration 14 0.753 1.504 1.022 Vibration 15 0.786 1.418 0.878 Vibration 16 0.849 1.265 0.676 Vibration 17 0.931 1.086 0.496 Vibration 18 0.974 1.001 0.425 Q Log10(Q) Ln(Q) Total Bot 0.706372D+16 15.849033 36.493748 Total V=0 0.237285D+21 20.375270 46.915793 Vib (Bot) 0.591992D+01 0.772316 1.778322 Vib (Bot) 1 0.122485D+02 1.088084 2.505407 Vib (Bot) 2 0.369779D+01 0.567942 1.307735 Vib (Bot) 3 0.257179D+01 0.410235 0.944601 Vib (Bot) 4 0.223181D+01 0.348658 0.802814 Vib (Bot) 5 0.191964D+01 0.283219 0.652135 Vib (Bot) 6 0.186880D+01 0.271564 0.625298 Vib (Bot) 7 0.168710D+01 0.227140 0.523009 Vib (Bot) 8 0.136224D+01 0.134254 0.309131 Vib (Bot) 9 0.131209D+01 0.117964 0.271622 Vib (Bot) 10 0.107928D+01 0.033133 0.076293 Vib (Bot) 11 0.940948D+00 -0.026434 -0.060868 Vib (Bot) 12 0.756308D+00 -0.121302 -0.279307 Vib (Bot) 13 0.661690D+00 -0.179345 -0.412957 Vib (Bot) 14 0.468990D+00 -0.328836 -0.757174 Vib (Bot) 15 0.412719D+00 -0.384346 -0.884989 Vib (Bot) 16 0.335413D+00 -0.474420 -1.092393 Vib (Bot) 17 0.266696D+00 -0.573983 -1.321646 Vib (Bot) 18 0.239216D+00 -0.621210 -1.430389 Vib (V=0) 0.198862D+06 5.298552 12.200367 Vib (V=0) 1 0.127587D+02 1.105808 2.546217 Vib (V=0) 2 0.423144D+01 0.626488 1.442542 Vib (V=0) 3 0.311994D+01 0.494146 1.137814 Vib (V=0) 4 0.278714D+01 0.445158 1.025014 Vib (V=0) 5 0.248368D+01 0.395096 0.909743 Vib (V=0) 6 0.243453D+01 0.386416 0.889756 Vib (V=0) 7 0.225963D+01 0.354037 0.815201 Vib (V=0) 8 0.195110D+01 0.290280 0.668395 Vib (V=0) 9 0.190413D+01 0.279697 0.644025 Vib (V=0) 10 0.168947D+01 0.227751 0.524416 Vib (V=0) 11 0.156554D+01 0.194665 0.448233 Vib (V=0) 12 0.140664D+01 0.148184 0.341206 Vib (V=0) 13 0.132936D+01 0.123642 0.284696 Vib (V=0) 14 0.118553D+01 0.073913 0.170190 Vib (V=0) 15 0.114833D+01 0.060068 0.138312 Vib (V=0) 16 0.110208D+01 0.042214 0.097200 Vib (V=0) 17 0.106668D+01 0.028034 0.064551 Vib (V=0) 18 0.105428D+01 0.022955 0.052856 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.460310D+07 6.663050 15.342240 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000009551 -0.000007194 0.000044652 2 13 -0.000016377 0.000049804 0.000048981 3 35 0.000008992 -0.000031863 -0.000000299 4 17 0.000003452 -0.000003550 -0.000060286 5 17 -0.000004917 -0.000005456 -0.000001734 6 17 -0.000003230 0.000014340 -0.000002384 7 17 0.000022690 -0.000005260 -0.000006550 8 35 -0.000001058 -0.000010821 -0.000022380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060286 RMS 0.000023737 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000048947 RMS 0.000019376 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00185 0.02595 0.03443 0.03768 0.03980 Eigenvalues --- 0.04736 0.05556 0.06420 0.06527 0.07197 Eigenvalues --- 0.07952 0.08939 0.09224 0.11399 0.13799 Eigenvalues --- 0.17057 0.17446 0.18078 Angle between quadratic step and forces= 34.85 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00064997 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34845 0.00002 0.00000 0.00021 0.00021 4.34866 R2 3.95519 0.00000 0.00000 0.00002 0.00002 3.95521 R3 3.95520 0.00001 0.00000 0.00008 0.00008 3.95528 R4 4.69135 -0.00002 0.00000 -0.00037 -0.00037 4.69098 R5 4.30033 0.00002 0.00000 0.00013 0.00013 4.30047 R6 4.35266 0.00003 0.00000 0.00052 0.00052 4.35317 R7 3.95787 -0.00001 0.00000 -0.00011 -0.00011 3.95775 R8 4.69860 -0.00002 0.00000 -0.00035 -0.00035 4.69826 A1 1.91393 -0.00001 0.00000 -0.00004 -0.00004 1.91390 A2 1.91448 -0.00002 0.00000 -0.00028 -0.00028 1.91419 A3 1.58904 0.00003 0.00000 0.00027 0.00027 1.58931 A4 2.12453 0.00002 0.00000 0.00025 0.00025 2.12479 A5 1.92321 -0.00001 0.00000 -0.00003 -0.00003 1.92318 A6 1.92395 -0.00001 0.00000 -0.00018 -0.00018 1.92377 A7 1.92179 -0.00003 0.00000 -0.00048 -0.00048 1.92132 A8 2.11907 0.00005 0.00000 0.00085 0.00085 2.11992 A9 1.93377 -0.00003 0.00000 -0.00052 -0.00052 1.93324 A10 1.91028 -0.00002 0.00000 -0.00035 -0.00035 1.90993 A11 1.58643 0.00002 0.00000 0.00019 0.00019 1.58663 A12 1.91870 0.00000 0.00000 0.00010 0.00010 1.91881 A13 1.62870 -0.00004 0.00000 -0.00041 -0.00041 1.62829 A14 1.47902 -0.00001 0.00000 -0.00006 -0.00006 1.47896 D1 1.95321 0.00000 0.00000 0.00043 0.00043 1.95364 D2 -1.95398 0.00000 0.00000 0.00049 0.00049 -1.95348 D3 0.00006 0.00000 0.00000 0.00036 0.00036 0.00042 D4 -0.00006 0.00000 0.00000 -0.00034 -0.00034 -0.00039 D5 -1.94475 0.00000 0.00000 -0.00040 -0.00040 -1.94514 D6 1.94534 -0.00001 0.00000 -0.00057 -0.00057 1.94478 D7 -1.96485 0.00002 0.00000 0.00020 0.00020 -1.96464 D8 1.94666 0.00000 0.00000 -0.00023 -0.00023 1.94643 D9 -0.00006 0.00000 0.00000 -0.00036 -0.00036 -0.00042 D10 1.95393 -0.00002 0.00000 -0.00019 -0.00019 1.95375 D11 0.00005 0.00000 0.00000 0.00034 0.00034 0.00039 D12 -1.93895 0.00002 0.00000 0.00063 0.00063 -1.93832 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.002126 0.001800 NO RMS Displacement 0.000650 0.001200 YES Predicted change in Energy=-9.651512D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-021|Freq|RB3LYP|Gen|Al2Br2Cl4|JWY17|24- May-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/Chk Bas Freq||Al2Cl4Br2 Opt Mix Br||0,1|Al,1.986478,-0.238218,-0.242275|Al ,-1.274627,0.521076,-0.192766|Br,-2.823749,-1.144208,-0.118056|Cl,0.31 3268,0.054304,-1.794648|Cl,2.563054,-2.249767,-0.19897|Cl,3.38915,1.30 5263,-0.417886|Cl,-1.84024,2.532525,-0.336704|Br,0.409949,0.241446,1.6 14487||Version=EM64W-G09RevD.01|State=1-A|HF=-2352.4111072|RMSD=7.574e -010|RMSF=2.374e-005|ZeroPoint=0.0098403|Thermal=0.0225443|Dipole=0.04 59017,0.0249858,-0.0174999|DipoleDeriv=2.2611907,-0.067766,-0.0957591, -0.0970531,1.9018831,-0.0094551,-0.1091502,-0.0066601,1.3743838,2.2475 673,-0.0355325,0.0515772,-0.054141,1.8877493,-0.0446031,0.0671609,-0.0 445325,1.33825,-0.6810044,-0.2388653,-0.0039378,-0.3315881,-0.600706,0 .0072549,-0.0040128,0.0116202,-0.2928078,-1.0955694,0.1494424,0.015614 9,0.1674472,-0.3360774,-0.0245169,0.0181498,-0.0202278,-0.7322115,-0.4 943881,0.1648801,0.0141218,0.2829392,-0.9168875,-0.0062906,0.0170568,0 .0030718,-0.3253155,-0.7544308,-0.2543145,0.0563105,-0.3573654,-0.6613 087,0.0482528,0.0675462,0.0362699,-0.331013,-0.486967,0.1508939,-0.021 9018,0.242554,-0.9623802,0.0586212,-0.035372,0.0558571,-0.3206864,-0.9 963984,0.1312619,-0.0160256,0.1472073,-0.3122727,-0.0292631,-0.0213788 ,-0.0353986,-0.7105996|Polar=123.1255685,2.3969025,110.4403473,-0.7859 628,-1.204119,84.6200327|PG=C01 [X(Al2Br2Cl4)]|NImag=0||0.16090035,0.0 2413559,0.25881053,-0.00278976,-0.01110825,0.07415881,-0.01790301,0.00 537899,-0.00083811,0.14455426,0.00543621,0.00420004,0.00195252,0.00880 352,0.23697570,0.00314253,0.00105870,0.03407135,-0.00401877,-0.0093861 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BARNUM Job cpu time: 0 days 0 hours 1 minutes 24.0 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri May 24 11:49:00 2019.