Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9716. 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 03-May-2019 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\jfg17\2ND YEAR LAB\Project\Complexes\JFG_BROMINE_TRANS _OPTIMISED_FREQ1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/gen pop=(nbo,full) geom=connectivity gfinput pseudo=r ead ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ---------- TRANS FREQ ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 1.72507 0.00007 -0.00092 Al -1.72369 0.00007 0.00043 Br 0.00052 -0.0053 -1.78703 Br -0.0017 0.00465 1.78788 Cl 2.76101 -1.83481 0.00558 Cl -2.75945 1.83522 -0.0062 Cl 2.76006 1.83549 -0.00447 Cl -2.76024 -1.83465 0.00372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.4828 estimate D2E/DX2 ! ! R2 R(1,4) 2.4863 estimate D2E/DX2 ! ! R3 R(1,5) 2.1071 estimate D2E/DX2 ! ! R4 R(1,7) 2.1071 estimate D2E/DX2 ! ! R5 R(2,3) 2.4835 estimate D2E/DX2 ! ! R6 R(2,4) 2.482 estimate D2E/DX2 ! ! R7 R(2,6) 2.1073 estimate D2E/DX2 ! ! R8 R(2,8) 2.1073 estimate D2E/DX2 ! ! A1 A(3,1,4) 92.0156 estimate D2E/DX2 ! ! A2 A(3,1,5) 109.9882 estimate D2E/DX2 ! ! A3 A(3,1,7) 109.9898 estimate D2E/DX2 ! ! A4 A(4,1,5) 109.9278 estimate D2E/DX2 ! ! A5 A(4,1,7) 109.9221 estimate D2E/DX2 ! ! A6 A(5,1,7) 121.1333 estimate D2E/DX2 ! ! A7 A(3,2,4) 92.1008 estimate D2E/DX2 ! ! A8 A(3,2,6) 109.9289 estimate D2E/DX2 ! ! A9 A(3,2,8) 109.9219 estimate D2E/DX2 ! ! A10 A(4,2,6) 109.9785 estimate D2E/DX2 ! ! A11 A(4,2,8) 109.984 estimate D2E/DX2 ! ! A12 A(6,2,8) 121.0947 estimate D2E/DX2 ! ! A13 A(1,3,2) 87.9634 estimate D2E/DX2 ! ! A14 A(1,4,2) 87.9203 estimate D2E/DX2 ! ! D1 D(4,1,3,2) 0.0182 estimate D2E/DX2 ! ! D2 D(5,1,3,2) 112.0863 estimate D2E/DX2 ! ! D3 D(7,1,3,2) -112.044 estimate D2E/DX2 ! ! D4 D(3,1,4,2) -0.0182 estimate D2E/DX2 ! ! D5 D(5,1,4,2) -112.1403 estimate D2E/DX2 ! ! D6 D(7,1,4,2) 112.1046 estimate D2E/DX2 ! ! D7 D(4,2,3,1) -0.0182 estimate D2E/DX2 ! ! D8 D(6,2,3,1) 112.1283 estimate D2E/DX2 ! ! D9 D(8,2,3,1) -112.1693 estimate D2E/DX2 ! ! D10 D(3,2,4,1) 0.0182 estimate D2E/DX2 ! ! D11 D(6,2,4,1) -112.084 estimate D2E/DX2 ! ! D12 D(8,2,4,1) 112.1138 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 1.725070 0.000066 -0.000924 2 13 0 -1.723687 0.000066 0.000429 3 35 0 0.000515 -0.005304 -1.787029 4 35 0 -0.001700 0.004651 1.787880 5 17 0 2.761006 -1.834811 0.005579 6 17 0 -2.759446 1.835221 -0.006203 7 17 0 2.760063 1.835486 -0.004466 8 17 0 -2.760243 -1.834651 0.003716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.448757 0.000000 3 Br 2.482799 2.483527 0.000000 4 Br 2.486277 2.481983 3.574924 0.000000 5 Cl 2.107126 4.845541 3.765747 3.767328 0.000000 6 Cl 4.845483 2.107281 3.765137 3.764955 6.629077 7 Cl 2.107128 4.844874 3.765786 3.767200 3.670311 8 Cl 4.846054 2.107284 3.764978 3.765081 5.521249 6 7 8 6 Cl 0.000000 7 Cl 5.519509 0.000000 8 Cl 3.669885 6.629008 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 1.725070 0.000066 -0.000924 2 13 0 -1.723687 0.000066 0.000429 3 35 0 0.000515 -0.005304 -1.787029 4 35 0 -0.001700 0.004651 1.787880 5 17 0 2.761006 -1.834811 0.005579 6 17 0 -2.759446 1.835221 -0.006203 7 17 0 2.760063 1.835486 -0.004466 8 17 0 -2.760243 -1.834651 0.003716 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5181735 0.2977833 0.2920572 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 4 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 5 17 7 D and up 1 94.8130000 -10.00000000 0.00000000 2 165.6440000 66.27291700 0.00000000 2 30.8317000 -28.96859500 0.00000000 2 10.5841000 -12.86633700 0.00000000 2 3.7704000 -1.71021700 0.00000000 S - D 0 128.8391000 3.00000000 0.00000000 1 120.3786000 12.85285100 0.00000000 2 63.5622000 275.67239800 0.00000000 2 18.0695000 115.67771200 0.00000000 2 3.8142000 35.06060900 0.00000000 P - D 0 216.5263000 5.00000000 0.00000000 1 46.5723000 7.47948600 0.00000000 2 147.4685000 613.03200000 0.00000000 2 48.9869000 280.80068500 0.00000000 2 13.2096000 107.87882400 0.00000000 2 3.1831000 15.34395600 0.00000000 6 17 7 D and up 1 94.8130000 -10.00000000 0.00000000 2 165.6440000 66.27291700 0.00000000 2 30.8317000 -28.96859500 0.00000000 2 10.5841000 -12.86633700 0.00000000 2 3.7704000 -1.71021700 0.00000000 S - D 0 128.8391000 3.00000000 0.00000000 1 120.3786000 12.85285100 0.00000000 2 63.5622000 275.67239800 0.00000000 2 18.0695000 115.67771200 0.00000000 2 3.8142000 35.06060900 0.00000000 P - D 0 216.5263000 5.00000000 0.00000000 1 46.5723000 7.47948600 0.00000000 2 147.4685000 613.03200000 0.00000000 2 48.9869000 280.80068500 0.00000000 2 13.2096000 107.87882400 0.00000000 2 3.1831000 15.34395600 0.00000000 7 17 7 D and up 1 94.8130000 -10.00000000 0.00000000 2 165.6440000 66.27291700 0.00000000 2 30.8317000 -28.96859500 0.00000000 2 10.5841000 -12.86633700 0.00000000 2 3.7704000 -1.71021700 0.00000000 S - D 0 128.8391000 3.00000000 0.00000000 1 120.3786000 12.85285100 0.00000000 2 63.5622000 275.67239800 0.00000000 2 18.0695000 115.67771200 0.00000000 2 3.8142000 35.06060900 0.00000000 P - D 0 216.5263000 5.00000000 0.00000000 1 46.5723000 7.47948600 0.00000000 2 147.4685000 613.03200000 0.00000000 2 48.9869000 280.80068500 0.00000000 2 13.2096000 107.87882400 0.00000000 2 3.1831000 15.34395600 0.00000000 8 17 7 D and up 1 94.8130000 -10.00000000 0.00000000 2 165.6440000 66.27291700 0.00000000 2 30.8317000 -28.96859500 0.00000000 2 10.5841000 -12.86633700 0.00000000 2 3.7704000 -1.71021700 0.00000000 S - D 0 128.8391000 3.00000000 0.00000000 1 120.3786000 12.85285100 0.00000000 2 63.5622000 275.67239800 0.00000000 2 18.0695000 115.67771200 0.00000000 2 3.8142000 35.06060900 0.00000000 P - D 0 216.5263000 5.00000000 0.00000000 1 46.5723000 7.47948600 0.00000000 2 147.4685000 613.03200000 0.00000000 2 48.9869000 280.80068500 0.00000000 2 13.2096000 107.87882400 0.00000000 2 3.1831000 15.34395600 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 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 5 0 S 2 1.00 0.000000000000 0.2231000000D+01 -0.4900589089D+00 0.4720000000D+00 0.1254268423D+01 S 1 1.00 0.000000000000 0.1631000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.6296000000D+01 -0.6356409792D-01 0.6333000000D+00 0.1014135467D+01 P 1 1.00 0.000000000000 0.1819000000D+00 0.1000000000D+01 **** 6 0 S 2 1.00 0.000000000000 0.2231000000D+01 -0.4900589089D+00 0.4720000000D+00 0.1254268423D+01 S 1 1.00 0.000000000000 0.1631000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.6296000000D+01 -0.6356409792D-01 0.6333000000D+00 0.1014135467D+01 P 1 1.00 0.000000000000 0.1819000000D+00 0.1000000000D+01 **** 7 0 S 2 1.00 0.000000000000 0.2231000000D+01 -0.4900589089D+00 0.4720000000D+00 0.1254268423D+01 S 1 1.00 0.000000000000 0.1631000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.6296000000D+01 -0.6356409792D-01 0.6333000000D+00 0.1014135467D+01 P 1 1.00 0.000000000000 0.1819000000D+00 0.1000000000D+01 **** 8 0 S 2 1.00 0.000000000000 0.2231000000D+01 -0.4900589089D+00 0.4720000000D+00 0.1254268423D+01 S 1 1.00 0.000000000000 0.1631000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.6296000000D+01 -0.6356409792D-01 0.6333000000D+00 0.1014135467D+01 P 1 1.00 0.000000000000 0.1819000000D+00 0.1000000000D+01 **** There are 86 symmetry adapted cartesian basis functions of A symmetry. There are 84 symmetry adapted basis functions of A symmetry. 84 basis functions, 176 primitive gaussians, 86 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 328.3354754776 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 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= 595 NPrTT= 2563 LenC2= 595 LenP2D= 2208. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 84 RedAO= T EigKep= 8.48D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7322829. 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) = -571.432830093 A.U. after 11 cycles NFock= 11 Conv=0.10D-07 -V/T= 2.1100 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -56.16755 -56.16729 -4.25855 -4.25831 -2.81218 Alpha occ. eigenvalues -- -2.81194 -2.81163 -2.81140 -2.81006 -2.80982 Alpha occ. eigenvalues -- -0.86077 -0.84228 -0.83335 -0.83271 -0.83083 Alpha occ. eigenvalues -- -0.83057 -0.49733 -0.48959 -0.43883 -0.42904 Alpha occ. eigenvalues -- -0.42057 -0.40780 -0.40654 -0.38835 -0.37749 Alpha occ. eigenvalues -- -0.37537 -0.36303 -0.36206 -0.35983 -0.35343 Alpha occ. eigenvalues -- -0.35218 -0.34687 -0.34347 -0.34017 Alpha virt. eigenvalues -- -0.07823 -0.07195 -0.03381 0.01386 0.01412 Alpha virt. eigenvalues -- 0.02455 0.02621 0.04415 0.09163 0.11481 Alpha virt. eigenvalues -- 0.14302 0.14547 0.16913 0.17981 0.19298 Alpha virt. eigenvalues -- 0.21625 0.33102 0.36665 0.37956 0.43344 Alpha virt. eigenvalues -- 0.44402 0.44641 0.45155 0.47221 0.48043 Alpha virt. eigenvalues -- 0.48245 0.51754 0.52532 0.56398 0.59033 Alpha virt. eigenvalues -- 0.60481 0.64122 0.68810 0.70573 0.71757 Alpha virt. eigenvalues -- 0.72297 0.72804 0.73477 0.76530 0.77230 Alpha virt. eigenvalues -- 0.79416 0.80558 0.80801 0.90257 7.97027 Alpha virt. eigenvalues -- 8.22249 9.28393 9.31272 19.00890 19.75548 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -56.16755 -56.16729 -4.25855 -4.25831 -2.81218 1 1 Al 1S 0.99715 -0.01189 -0.26237 0.00297 0.00001 2 2S 0.01095 -0.00014 1.02661 -0.01163 -0.00004 3 2PX 0.00000 -0.00002 -0.00429 0.00009 -0.00794 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00268 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.99246 6 3S -0.00387 -0.00013 0.02784 -0.00016 0.00000 7 3PX -0.00019 0.00017 0.00003 -0.00055 -0.00026 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00008 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.03116 10 4S 0.00072 0.00021 -0.00920 0.00215 -0.00004 11 4PX -0.00013 -0.00003 0.00206 -0.00140 0.00009 12 4PY 0.00000 0.00000 0.00000 0.00000 -0.00002 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00775 14 5D 0 0.00023 0.00003 -0.00094 -0.00013 0.00001 15 5D+1 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.53622 66 4PX 0.00000 0.00000 0.31937 0.00000 0.00000 67 4PY 0.00000 0.00000 0.00000 0.26042 0.00000 68 4PZ 0.00000 0.00000 0.00000 0.00000 0.35242 69 7 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 0.00000 0.00000 0.00000 71 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 8 Cl 1S 0.00000 0.00002 0.00000 0.00000 0.00000 78 2S 0.00002 0.00018 0.00000 -0.00008 0.00000 79 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PY 0.00000 -0.00008 0.00000 0.00000 0.00000 81 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 4PX 0.00000 0.00000 -0.00001 0.00000 0.00000 83 4PY -0.00009 -0.00107 0.00000 -0.00062 0.00000 84 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 66 67 68 69 70 66 4PX 0.48717 67 4PY 0.00000 0.35521 68 4PZ 0.00000 0.00000 0.57044 69 7 Cl 1S 0.00000 0.00000 0.00000 0.72346 70 2S 0.00000 0.00000 0.00000 0.43201 0.37469 71 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 4PX 0.00001 0.00000 0.00000 0.00000 0.00000 75 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 8 Cl 1S 0.00000 -0.00009 0.00000 0.00000 0.00000 78 2S 0.00000 -0.00106 0.00000 0.00000 0.00000 79 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 80 3PY 0.00000 -0.00062 0.00000 0.00000 0.00000 81 3PZ 0.00000 0.00000 -0.00003 0.00000 0.00000 82 4PX -0.00028 0.00000 0.00000 0.00000 0.00000 83 4PY 0.00000 -0.00657 0.00000 0.00000 0.00000 84 4PZ 0.00000 0.00000 -0.00075 0.00000 0.00000 71 72 73 74 75 71 3PX 0.52061 72 3PY 0.00000 0.47968 73 3PZ 0.00000 0.00000 0.53625 74 4PX 0.31938 0.00000 0.00000 0.48715 75 4PY 0.00000 0.26032 0.00000 0.00000 0.35497 76 4PZ 0.00000 0.00000 0.35240 0.00000 0.00000 77 8 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 81 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 4PZ 0.57034 77 8 Cl 1S 0.00000 0.72344 78 2S 0.00000 0.43199 0.37466 79 3PX 0.00000 0.00000 0.00000 0.52053 80 3PY 0.00000 0.00000 0.00000 0.00000 0.47974 81 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 4PX 0.00000 0.00000 0.00000 0.31932 0.00000 83 4PY 0.00000 0.00000 0.00000 0.00000 0.26046 84 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 81 3PZ 0.53622 82 4PX 0.00000 0.48707 83 4PY 0.00000 0.00000 0.35531 84 4PZ 0.35242 0.00000 0.00000 0.57044 Gross orbital populations: 1 1 1 Al 1S 1.99972 2 2S 1.99563 3 2PX 1.98727 4 2PY 1.98815 5 2PZ 1.98717 6 3S 0.85532 7 3PX 0.42525 8 3PY 0.51807 9 3PZ 0.34865 10 4S -0.05131 11 4PX 0.07633 12 4PY 0.02454 13 4PZ 0.06316 14 5D 0 0.04246 15 5D+1 0.07323 16 5D-1 0.04875 17 5D+2 0.08701 18 5D-2 0.09691 19 2 Al 1S 1.99972 20 2S 1.99563 21 2PX 1.98727 22 2PY 1.98815 23 2PZ 1.98717 24 3S 0.85531 25 3PX 0.42554 26 3PY 0.51799 27 3PZ 0.34916 28 4S -0.05162 29 4PX 0.07628 30 4PY 0.02463 31 4PZ 0.06307 32 5D 0 0.04260 33 5D+1 0.07344 34 5D-1 0.04877 35 5D+2 0.08700 36 5D-2 0.09695 37 3 Br 1S 0.48303 38 2S 1.48864 39 3PX 0.88772 40 3PY 1.01389 41 3PZ 0.90905 42 4PX 0.68729 43 4PY 0.91000 44 4PZ 0.73233 45 4 Br 1S 0.48304 46 2S 1.48871 47 3PX 0.88764 48 3PY 1.01382 49 3PZ 0.90888 50 4PX 0.68781 51 4PY 0.91015 52 4PZ 0.73260 53 5 Cl 1S 1.16589 54 2S 0.77381 55 3PX 0.88259 56 3PY 0.82689 57 3PZ 0.90665 58 4PX 0.88568 59 4PY 0.74429 60 4PZ 0.97451 61 6 Cl 1S 1.16588 62 2S 0.77382 63 3PX 0.88259 64 3PY 0.82689 65 3PZ 0.90664 66 4PX 0.88584 67 4PY 0.74443 68 4PZ 0.97460 69 7 Cl 1S 1.16589 70 2S 0.77382 71 3PX 0.88264 72 3PY 0.82684 73 3PZ 0.90665 74 4PX 0.88582 75 4PY 0.74415 76 4PZ 0.97452 77 8 Cl 1S 1.16588 78 2S 0.77381 79 3PX 0.88255 80 3PY 0.82694 81 3PZ 0.90664 82 4PX 0.88573 83 4PY 0.74454 84 4PZ 0.97461 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.338527 -0.047252 0.212190 0.211182 0.429165 -0.003336 2 Al -0.047252 11.338556 0.211641 0.212414 -0.003336 0.429184 3 Br 0.212190 0.211641 6.794462 -0.046806 -0.014873 -0.014892 4 Br 0.211182 0.212414 -0.046806 6.795310 -0.014826 -0.014905 5 Cl 0.429165 -0.003336 -0.014873 -0.014826 6.775323 0.000000 6 Cl -0.003336 0.429184 -0.014892 -0.014905 0.000000 6.775805 7 Cl 0.429156 -0.003334 -0.014872 -0.014831 -0.011139 0.000006 8 Cl -0.003338 0.429190 -0.014898 -0.014899 0.000006 -0.011158 7 8 1 Al 0.429156 -0.003338 2 Al -0.003334 0.429190 3 Br -0.014872 -0.014898 4 Br -0.014831 -0.014899 5 Cl -0.011139 0.000006 6 Cl 0.000006 -0.011158 7 Cl 6.775342 0.000000 8 Cl 0.000000 6.775802 Mulliken charges: 1 1 Al 0.433707 2 Al 0.432938 3 Br -0.111952 4 Br -0.112640 5 Cl -0.160319 6 Cl -0.160703 7 Cl -0.160327 8 Cl -0.160704 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.433707 2 Al 0.432938 3 Br -0.111952 4 Br -0.112640 5 Cl -0.160319 6 Cl -0.160703 7 Cl -0.160327 8 Cl -0.160704 Electronic spatial extent (au): = 1781.2946 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0159 Y= -0.0008 Z= -0.0042 Tot= 0.0165 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.7675 YY= -114.9602 ZZ= -100.4762 XY= -0.0003 XZ= -0.0166 YZ= 0.0394 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.0329 YY= -4.2256 ZZ= 10.2584 XY= -0.0003 XZ= -0.0166 YZ= 0.0394 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0698 YYY= -0.0298 ZZZ= -0.0026 XYY= 0.0248 XXY= 0.0009 XXZ= 0.0121 XZZ= 0.0016 YZZ= -0.0068 YYZ= 0.0086 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2917.5286 YYYY= -1126.8448 ZZZZ= -701.8850 XXXY= -0.0002 XXXZ= -0.2553 YYYX= -0.0029 YYYZ= 0.5422 ZZZX= -0.0842 ZZZY= 0.5778 XXYY= -722.7554 XXZZ= -557.0581 YYZZ= -306.8972 XXYZ= 0.4457 YYXZ= -0.0448 ZZXY= -0.0001 N-N= 3.283354754776D+02 E-N=-1.983456026788D+03 KE= 5.148242544633D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -56.167552 79.224695 2 O -56.167291 79.224708 3 O -4.258548 10.837511 4 O -4.258313 10.837516 5 O -2.812178 9.814410 6 O -2.811942 9.814342 7 O -2.811631 9.805831 8 O -2.811398 9.805805 9 O -2.810058 9.800326 10 O -2.809823 9.800363 11 O -0.860773 0.494237 12 O -0.842277 0.585316 13 O -0.833348 0.557151 14 O -0.832712 0.485113 15 O -0.830830 0.587124 16 O -0.830569 0.587979 17 O -0.497334 0.926871 18 O -0.489586 0.859193 19 O -0.438829 0.705999 20 O -0.429038 0.885696 21 O -0.420566 0.843290 22 O -0.407801 0.878502 23 O -0.406537 0.993283 24 O -0.388351 0.768514 25 O -0.377492 0.679795 26 O -0.375372 0.784692 27 O -0.363034 0.823324 28 O -0.362063 0.803979 29 O -0.359831 0.838205 30 O -0.353434 0.867457 31 O -0.352184 0.857389 32 O -0.346867 0.888095 33 O -0.343471 0.860651 34 O -0.340168 0.884765 35 V -0.078234 1.301908 36 V -0.071946 1.670768 37 V -0.033809 1.020736 38 V 0.013859 0.871037 39 V 0.014117 0.913089 40 V 0.024552 0.748011 41 V 0.026214 1.213488 42 V 0.044149 0.839358 43 V 0.091628 0.911918 44 V 0.114809 0.883921 45 V 0.143016 1.284384 46 V 0.145468 1.062554 47 V 0.169130 1.412122 48 V 0.179809 1.277913 49 V 0.192982 1.330170 50 V 0.216251 0.715615 51 V 0.331019 1.215709 52 V 0.366646 1.262384 53 V 0.379559 1.256893 54 V 0.433444 1.188186 55 V 0.444018 1.234716 56 V 0.446412 1.238687 57 V 0.451552 1.199116 58 V 0.472211 1.362732 59 V 0.480432 1.419939 60 V 0.482449 1.360501 61 V 0.517541 1.214087 62 V 0.525320 1.328940 63 V 0.563980 1.395159 64 V 0.590326 1.327749 65 V 0.604810 1.339050 66 V 0.641216 1.380838 67 V 0.688097 1.608894 68 V 0.705725 1.629451 69 V 0.717566 1.659894 70 V 0.722973 1.723600 71 V 0.728039 1.680573 72 V 0.734771 1.761372 73 V 0.765295 1.857179 74 V 0.772301 1.836010 75 V 0.794163 1.692369 76 V 0.805582 1.740676 77 V 0.808006 1.694494 78 V 0.902567 1.748960 79 V 7.970267 2.870718 80 V 8.222493 2.959978 81 V 9.283932 3.151375 82 V 9.312718 3.222234 83 V 19.008903 4.368441 84 V 19.755484 4.447793 Total kinetic energy from orbitals= 5.148242544633D+02 ******************************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: TRANS FREQ Storage needed: 21588 in NPA, 28558 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 -55.51951 2 Al 1 S Cor( 2S) 1.99964 -4.87443 3 Al 1 S Val( 3S) 0.66233 -0.23619 4 Al 1 S Ryd( 4S) 0.00163 0.23250 5 Al 1 px Cor( 2p) 1.99993 -2.80884 6 Al 1 px Val( 3p) 0.33956 -0.02510 7 Al 1 px Ryd( 4p) 0.00645 0.22486 8 Al 1 py Cor( 2p) 1.99996 -2.80576 9 Al 1 py Val( 3p) 0.33336 0.05109 10 Al 1 py Ryd( 4p) 0.00929 0.23476 11 Al 1 pz Cor( 2p) 1.99993 -2.81044 12 Al 1 pz Val( 3p) 0.33532 -0.06451 13 Al 1 pz Ryd( 4p) 0.00670 0.17800 14 Al 1 dxy Ryd( 3d) 0.01471 0.60032 15 Al 1 dxz Ryd( 3d) 0.01213 0.52584 16 Al 1 dyz Ryd( 3d) 0.00924 0.40853 17 Al 1 dx2y2 Ryd( 3d) 0.01531 0.48896 18 Al 1 dz2 Ryd( 3d) 0.00583 0.51159 19 Al 2 S Cor( 1S) 2.00000 -55.51937 20 Al 2 S Cor( 2S) 1.99964 -4.87402 21 Al 2 S Val( 3S) 0.66219 -0.23590 22 Al 2 S Ryd( 4S) 0.00163 0.23284 23 Al 2 px Cor( 2p) 1.99993 -2.80860 24 Al 2 px Val( 3p) 0.33974 -0.02482 25 Al 2 px Ryd( 4p) 0.00646 0.22510 26 Al 2 py Cor( 2p) 1.99996 -2.80552 27 Al 2 py Val( 3p) 0.33365 0.05105 28 Al 2 py Ryd( 4p) 0.00928 0.23490 29 Al 2 pz Cor( 2p) 1.99993 -2.81019 30 Al 2 pz Val( 3p) 0.33552 -0.06408 31 Al 2 pz Ryd( 4p) 0.00672 0.17823 32 Al 2 dxy Ryd( 3d) 0.01471 0.60054 33 Al 2 dxz Ryd( 3d) 0.01218 0.52613 34 Al 2 dyz Ryd( 3d) 0.00925 0.40866 35 Al 2 dx2y2 Ryd( 3d) 0.01532 0.48894 36 Al 2 dz2 Ryd( 3d) 0.00585 0.51165 37 Br 3 S Val( 4S) 1.86637 -0.76092 38 Br 3 S Ryd( 5S) 0.00022 18.99866 39 Br 3 px Val( 4p) 1.70588 -0.37562 40 Br 3 px Ryd( 5p) 0.00015 0.70225 41 Br 3 py Val( 4p) 1.94600 -0.36131 42 Br 3 py Ryd( 5p) 0.00026 0.56292 43 Br 3 pz Val( 4p) 1.79032 -0.38267 44 Br 3 pz Ryd( 5p) 0.00020 0.59451 45 Br 4 S Val( 4S) 1.86656 -0.76085 46 Br 4 S Ryd( 5S) 0.00022 18.99713 47 Br 4 px Val( 4p) 1.70600 -0.37545 48 Br 4 px Ryd( 5p) 0.00015 0.70229 49 Br 4 py Val( 4p) 1.94607 -0.36118 50 Br 4 py Ryd( 5p) 0.00026 0.56296 51 Br 4 pz Val( 4p) 1.79021 -0.38250 52 Br 4 pz Ryd( 5p) 0.00020 0.59463 53 Cl 5 S Val( 3S) 1.88695 -0.75769 54 Cl 5 S Ryd( 4S) 0.00036 8.14638 55 Cl 5 px Val( 3p) 1.87595 -0.34836 56 Cl 5 px Ryd( 4p) 0.00025 0.86168 57 Cl 5 py Val( 3p) 1.78611 -0.36474 58 Cl 5 py Ryd( 4p) 0.00060 0.88345 59 Cl 5 pz Val( 3p) 1.91883 -0.34284 60 Cl 5 pz Ryd( 4p) 0.00026 0.73042 61 Cl 6 S Val( 3S) 1.88693 -0.75747 62 Cl 6 S Ryd( 4S) 0.00036 8.14758 63 Cl 6 px Val( 3p) 1.87604 -0.34815 64 Cl 6 px Ryd( 4p) 0.00025 0.86177 65 Cl 6 py Val( 3p) 1.78612 -0.36451 66 Cl 6 py Ryd( 4p) 0.00060 0.88372 67 Cl 6 pz Val( 3p) 1.91890 -0.34264 68 Cl 6 pz Ryd( 4p) 0.00026 0.73064 69 Cl 7 S Val( 3S) 1.88695 -0.75769 70 Cl 7 S Ryd( 4S) 0.00036 8.14673 71 Cl 7 px Val( 3p) 1.87604 -0.34835 72 Cl 7 px Ryd( 4p) 0.00025 0.86162 73 Cl 7 py Val( 3p) 1.78602 -0.36476 74 Cl 7 py Ryd( 4p) 0.00060 0.88354 75 Cl 7 pz Val( 3p) 1.91883 -0.34284 76 Cl 7 pz Ryd( 4p) 0.00026 0.73042 77 Cl 8 S Val( 3S) 1.88693 -0.75747 78 Cl 8 S Ryd( 4S) 0.00036 8.14732 79 Cl 8 px Val( 3p) 1.87598 -0.34816 80 Cl 8 px Ryd( 4p) 0.00025 0.86184 81 Cl 8 py Val( 3p) 1.78619 -0.36450 82 Cl 8 py Ryd( 4p) 0.00060 0.88364 83 Cl 8 pz Val( 3p) 1.91891 -0.34264 84 Cl 8 pz Ryd( 4p) 0.00026 0.73063 [ 96 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Al 1 1.24865 9.99947 1.67058 0.08130 11.75135 Al 2 1.24803 9.99947 1.67110 0.08140 11.75197 Br 3 -0.30940 28.00000 7.30856 0.00083 35.30940 Br 4 -0.30967 28.00000 7.30884 0.00083 35.30967 Cl 5 -0.46932 10.00000 7.46784 0.00148 17.46932 Cl 6 -0.46948 10.00000 7.46800 0.00148 17.46948 Cl 7 -0.46933 10.00000 7.46784 0.00148 17.46933 Cl 8 -0.46948 10.00000 7.46800 0.00148 17.46948 ======================================================================= * Total * 0.00000 115.99895 47.83076 0.17030 164.00000 Natural Population -------------------------------------------------------- Effective Core 96.00000 Core 19.99895 ( 99.9947% of 20) Valence 47.83076 ( 99.6474% of 48) Natural Minimal Basis 163.82970 ( 99.8962% of 164) Natural Rydberg Basis 0.17030 ( 0.1038% of 164) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.66)3p( 1.01)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( 1.87)4p( 5.44) Br 4 [core]4S( 1.87)4p( 5.44) Cl 5 [core]3S( 1.89)3p( 5.58) Cl 6 [core]3S( 1.89)3p( 5.58) Cl 7 [core]3S( 1.89)3p( 5.58) Cl 8 [core]3S( 1.89)3p( 5.58) 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) 1.90 162.87235 1.12765 10 8 0 16 0 4 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 96.00000 Core 19.99893 ( 99.995% of 20) Valence Lewis 46.87342 ( 97.653% of 48) ================== ============================ Total Lewis 162.87235 ( 99.312% of 164) ----------------------------------------------------- Valence non-Lewis 0.92785 ( 0.566% of 164) Rydberg non-Lewis 0.19981 ( 0.122% of 164) ================== ============================ Total non-Lewis 1.12765 ( 0.688% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.95990) BD ( 1)Al 1 -Br 3 ( 14.74%) 0.3840*Al 1 s( 19.94%)p 3.86( 76.94%)d 0.16( 3.11%) 0.0000 -0.0008 0.4462 0.0193 0.0002 -0.5390 -0.0233 0.0000 -0.0020 -0.0002 -0.0002 -0.6891 -0.0593 0.0004 0.1462 0.0005 0.0833 0.0531 ( 85.26%) 0.9233*Br 3 s( 18.70%)p 4.35( 81.30%) 0.4325 -0.0028 0.7073 -0.0016 0.0017 0.0000 0.5592 0.0057 2. (1.95983) BD ( 1)Al 1 -Br 4 ( 14.70%) 0.3834*Al 1 s( 19.87%)p 3.88( 77.02%)d 0.16( 3.10%) 0.0000 -0.0008 0.4454 0.0197 0.0002 -0.5392 -0.0230 0.0000 0.0018 0.0002 0.0002 0.6895 0.0592 -0.0004 -0.1460 0.0004 0.0831 0.0529 ( 85.30%) 0.9236*Br 4 s( 18.64%)p 4.37( 81.36%) 0.4317 -0.0028 0.7079 -0.0017 -0.0014 0.0000 -0.5590 -0.0055 3. (1.97350) BD ( 1)Al 1 -Cl 5 ( 17.37%) 0.4168*Al 1 s( 30.04%)p 2.23( 66.88%)d 0.10( 3.08%) 0.0000 0.0000 0.5480 -0.0123 0.0000 0.4304 0.0313 0.0000 -0.6927 -0.0524 0.0000 0.0023 0.0002 -0.1315 0.0004 -0.0008 -0.0889 -0.0746 ( 82.63%) 0.9090*Cl 5 s( 27.71%)p 2.61( 72.29%) 0.5263 0.0083 -0.4292 -0.0077 0.7337 0.0173 -0.0025 -0.0001 4. (1.97350) BD ( 1)Al 1 -Cl 7 ( 17.37%) 0.4168*Al 1 s( 30.04%)p 2.23( 66.88%)d 0.10( 3.08%) 0.0000 0.0000 0.5480 -0.0123 0.0000 0.4301 0.0312 0.0000 0.6929 0.0524 0.0000 -0.0015 -0.0001 0.1315 -0.0003 -0.0004 -0.0890 -0.0746 ( 82.63%) 0.9090*Cl 7 s( 27.71%)p 2.61( 72.29%) 0.5263 0.0083 -0.4288 -0.0077 -0.7339 -0.0173 0.0015 0.0000 5. (1.95995) BD ( 1)Al 2 -Br 3 ( 14.72%) 0.3836*Al 2 s( 19.90%)p 3.87( 76.99%)d 0.16( 3.11%) 0.0000 0.0008 -0.4457 -0.0194 0.0002 -0.5393 -0.0231 0.0000 0.0020 0.0002 0.0002 0.6891 0.0593 0.0004 0.1462 -0.0005 -0.0832 -0.0530 ( 85.28%) 0.9235*Br 3 s( 18.73%)p 4.34( 81.27%) -0.4327 0.0028 0.7069 -0.0017 -0.0017 0.0000 -0.5594 -0.0056 6. (1.96003) BD ( 1)Al 2 -Br 4 ( 14.75%) 0.3841*Al 2 s( 19.96%)p 3.85( 76.93%)d 0.16( 3.11%) 0.0000 0.0008 -0.4463 -0.0193 0.0002 -0.5385 -0.0233 0.0000 -0.0018 -0.0002 -0.0002 -0.6894 -0.0594 -0.0004 -0.1462 -0.0004 -0.0832 -0.0532 ( 85.25%) 0.9233*Br 4 s( 18.74%)p 4.34( 81.26%) -0.4329 0.0029 0.7064 -0.0016 0.0014 0.0000 0.5600 0.0057 7. (1.97355) BD ( 1)Al 2 -Cl 6 ( 17.37%) 0.4168*Al 2 s( 30.02%)p 2.23( 66.90%)d 0.10( 3.08%) 0.0000 0.0000 0.5478 -0.0122 0.0000 -0.4303 -0.0312 0.0000 0.6929 0.0523 0.0000 -0.0024 -0.0002 -0.1314 0.0004 -0.0008 -0.0889 -0.0747 ( 82.63%) 0.9090*Cl 6 s( 27.73%)p 2.61( 72.27%) 0.5265 0.0083 0.4290 0.0077 -0.7337 -0.0173 0.0026 0.0001 8. (1.97356) BD ( 1)Al 2 -Cl 8 ( 17.37%) 0.4168*Al 2 s( 30.02%)p 2.23( 66.90%)d 0.10( 3.08%) 0.0000 0.0000 0.5478 -0.0122 0.0000 -0.4307 -0.0312 0.0000 -0.6927 -0.0523 0.0000 0.0014 0.0001 0.1315 -0.0003 -0.0003 -0.0888 -0.0747 ( 82.63%) 0.9090*Cl 8 s( 27.73%)p 2.61( 72.27%) 0.5265 0.0083 0.4293 0.0077 0.7335 0.0173 -0.0013 0.0000 9. (2.00000) CR ( 1)Al 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99964) CR ( 2)Al 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0007 0.0000 0.0000 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 11. (1.99994) CR ( 3)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 -1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99997) CR ( 4)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99993) 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. (1.99964) CR ( 2)Al 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0007 0.0000 0.0000 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 16. (1.99994) CR ( 3)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99997) CR ( 4)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99993) 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. (1.97819) LP ( 1)Br 3 s( 62.57%)p 0.60( 37.43%) 0.7910 0.0035 0.0001 0.0000 -0.0018 0.0000 -0.6118 0.0008 20. (1.94601) LP ( 2)Br 3 s( 0.00%)p 1.00(100.00%) -0.0001 0.0000 0.0000 0.0000 1.0000 -0.0021 -0.0030 0.0000 21. (1.97823) LP ( 1)Br 4 s( 62.62%)p 0.60( 37.38%) 0.7913 0.0035 0.0003 0.0001 0.0016 0.0000 0.6114 -0.0008 22. (1.94608) LP ( 2)Br 4 s( 0.00%)p 1.00(100.00%) -0.0001 0.0000 0.0000 0.0000 1.0000 -0.0021 -0.0026 0.0000 23. (1.97941) LP ( 1)Cl 5 s( 72.23%)p 0.38( 27.77%) 0.8499 -0.0046 0.2398 0.0016 -0.4692 -0.0031 0.0019 0.0000 24. (1.92432) LP ( 2)Cl 5 s( 0.06%)p99.99( 99.94%) 0.0255 0.0000 0.8707 -0.0059 0.4911 -0.0032 0.0078 -0.0001 25. (1.91897) LP ( 3)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0005 0.0000 0.0083 -0.0001 0.0011 0.0000 -0.9999 0.0088 26. (1.97944) LP ( 1)Cl 6 s( 72.21%)p 0.38( 27.79%) 0.8498 -0.0046 -0.2400 -0.0015 0.4693 0.0031 -0.0018 0.0000 27. (1.92435) LP ( 2)Cl 6 s( 0.06%)p99.99( 99.94%) 0.0252 0.0000 -0.8707 0.0058 -0.4910 0.0032 -0.0042 0.0000 28. (1.91905) LP ( 3)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0003 0.0000 -0.0052 0.0000 0.0007 0.0000 0.9999 -0.0088 29. (1.97941) LP ( 1)Cl 7 s( 72.23%)p 0.38( 27.77%) 0.8499 -0.0046 0.2396 0.0015 0.4694 0.0031 -0.0006 0.0000 30. (1.92432) LP ( 2)Cl 7 s( 0.06%)p99.99( 99.94%) 0.0255 0.0000 0.8709 -0.0059 -0.4906 0.0032 0.0099 -0.0001 31. (1.91898) LP ( 3)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0005 0.0000 0.0078 -0.0001 -0.0063 0.0000 -0.9999 0.0088 32. (1.97944) LP ( 1)Cl 8 s( 72.21%)p 0.38( 27.79%) 0.8498 -0.0046 -0.2402 -0.0015 -0.4692 -0.0031 0.0008 0.0000 33. (1.92435) LP ( 2)Cl 8 s( 0.06%)p99.99( 99.94%) 0.0252 0.0000 -0.8705 0.0058 0.4914 -0.0032 -0.0059 0.0000 34. (1.91905) LP ( 3)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0002 0.0000 -0.0044 0.0000 0.0042 0.0000 0.9999 -0.0088 35. (0.02766) RY*( 1)Al 1 s( 0.14%)p99.99( 25.27%)d99.99( 74.59%) 0.0000 0.0000 0.0375 0.0049 0.0000 0.2055 -0.4586 0.0000 0.0001 -0.0003 0.0000 0.0040 -0.0089 0.0003 0.0138 0.0037 0.8087 0.3029 36. (0.02507) RY*( 2)Al 1 s( 0.00%)p 1.00( 30.22%)d 2.31( 69.78%) 0.0000 0.0000 0.0009 0.0012 0.0000 0.0034 -0.0073 0.0000 -0.0006 0.0013 0.0000 -0.2203 0.5036 -0.0025 -0.8352 -0.0001 0.0140 0.0048 37. (0.02237) RY*( 3)Al 1 s( 0.00%)p 1.00( 36.16%)d 1.77( 63.84%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 -0.0002 0.0000 -0.1947 0.5690 0.0000 0.0005 -0.0014 0.7990 -0.0024 0.0020 -0.0002 0.0000 38. (0.00924) RY*( 4)Al 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0016 0.0000 0.0000 0.0000 -0.0013 -0.0002 1.0000 -0.0028 -0.0047 39. (0.00442) RY*( 5)Al 1 s( 0.00%)p 1.00( 67.29%)d 0.49( 32.71%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 -0.0466 -0.8190 0.0000 0.0001 0.0022 0.5719 -0.0016 -0.0006 -0.0005 0.0003 40. (0.00377) RY*( 6)Al 1 s( 9.91%)p 2.10( 20.78%)d 7.00( 69.31%) 0.0000 0.0000 0.0159 0.3143 0.0000 0.0292 -0.4549 0.0000 0.0000 0.0002 0.0000 -0.0003 -0.0061 -0.0005 -0.0039 0.0017 -0.5136 0.6552 41. (0.00263) RY*( 7)Al 1 s( 0.00%)p 1.00( 74.04%)d 0.35( 25.96%) 0.0000 0.0000 0.0001 0.0042 0.0000 0.0004 -0.0017 0.0000 0.0001 0.0023 0.0000 0.0340 0.8598 0.0014 0.5095 0.0002 -0.0027 0.0058 42. (0.00205) RY*( 8)Al 1 s( 4.27%)p11.38( 48.57%)d11.04( 47.16%) 0.0000 0.0000 -0.0182 0.2058 0.0000 -0.0635 -0.6940 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0013 0.0000 0.0009 -0.0035 -0.1250 -0.6752 43. (0.00104) RY*( 9)Al 1 s( 85.78%)p 0.12( 9.93%)d 0.05( 4.29%) 0.0000 0.0000 -0.0058 0.9261 0.0000 0.0372 0.3129 0.0000 0.0000 0.0001 0.0000 -0.0002 -0.0028 0.0000 -0.0001 0.0002 0.1919 -0.0782 44. (0.02767) RY*( 1)Al 2 s( 0.14%)p99.99( 25.31%)d99.99( 74.55%) 0.0000 0.0000 0.0373 0.0039 0.0000 -0.2055 0.4592 0.0000 0.0001 -0.0002 0.0000 -0.0025 0.0057 -0.0002 0.0085 0.0036 0.8082 0.3036 45. (0.02512) RY*( 2)Al 2 s( 0.00%)p 1.00( 30.29%)d 2.30( 69.71%) 0.0000 0.0000 0.0005 0.0003 0.0000 -0.0022 0.0046 0.0000 0.0005 -0.0012 0.0000 0.2205 -0.5043 -0.0026 -0.8348 0.0002 0.0089 0.0022 46. (0.02237) RY*( 3)Al 2 s( 0.00%)p 1.00( 36.09%)d 1.77( 63.91%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0002 0.0000 0.1946 -0.5683 0.0000 -0.0005 0.0013 0.7994 -0.0025 0.0019 0.0002 0.0000 47. (0.00925) RY*( 4)Al 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0008 0.0000 0.0000 0.0000 -0.0018 0.0002 1.0000 -0.0028 -0.0047 48. (0.00442) RY*( 5)Al 2 s( 0.00%)p 1.00( 67.37%)d 0.48( 32.63%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 -0.0465 -0.8195 0.0000 0.0001 0.0021 -0.5712 0.0017 -0.0004 -0.0005 0.0003 49. (0.00378) RY*( 6)Al 2 s( 9.69%)p 2.11( 20.48%)d 7.21( 69.83%) 0.0000 0.0000 0.0160 0.3108 0.0000 -0.0294 0.4516 0.0000 0.0000 0.0003 0.0000 0.0002 0.0042 0.0004 -0.0035 0.0017 -0.5139 0.6590 50. (0.00263) RY*( 7)Al 2 s( 0.00%)p 1.00( 73.98%)d 0.35( 26.02%) 0.0000 0.0000 0.0001 0.0024 0.0000 -0.0004 -0.0005 0.0000 -0.0001 -0.0022 0.0000 -0.0342 -0.8594 0.0015 0.5101 -0.0001 -0.0016 0.0062 51. (0.00205) RY*( 8)Al 2 s( 4.52%)p10.78( 48.73%)d10.34( 46.75%) 0.0000 0.0000 -0.0181 0.2119 0.0000 0.0632 0.6952 0.0000 0.0000 -0.0002 0.0000 -0.0001 -0.0031 0.0000 0.0024 -0.0035 -0.1267 -0.6719 52. (0.00104) RY*( 9)Al 2 s( 85.75%)p 0.12( 10.02%)d 0.05( 4.23%) 0.0000 0.0000 -0.0056 0.9260 0.0000 -0.0376 -0.3144 0.0000 0.0000 0.0001 0.0000 0.0001 0.0016 0.0000 -0.0005 0.0003 0.1923 -0.0730 53. (0.00027) RY*( 1)Br 3 s( 55.73%)p 0.79( 44.27%) -0.0039 0.7465 0.0000 -0.0007 0.0000 0.0056 0.0001 0.6654 54. (0.00025) RY*( 2)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0029 0.0000 0.0000 -0.0021 -1.0000 0.0000 0.0051 55. (0.00014) RY*( 3)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0015 0.0023 1.0000 0.0000 0.0000 0.0000 -0.0006 56. (0.00001) RY*( 4)Br 3 s( 44.27%)p 1.26( 55.73%) 57. (0.00027) RY*( 1)Br 4 s( 55.58%)p 0.80( 44.42%) -0.0039 0.7455 0.0001 0.0029 0.0000 -0.0007 -0.0001 -0.6665 58. (0.00025) RY*( 2)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0009 0.0000 0.0001 -0.0021 -1.0000 0.0000 0.0020 59. (0.00015) RY*( 3)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0043 -0.0024 -1.0000 0.0000 -0.0001 0.0001 0.0005 60. (0.00001) RY*( 4)Br 4 s( 44.42%)p 1.25( 55.58%) 61. (0.00025) RY*( 1)Cl 5 s( 70.98%)p 0.41( 29.02%) 0.0031 0.8425 0.0005 0.3979 0.0014 -0.3632 0.0000 0.0012 62. (0.00012) RY*( 2)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0002 0.0000 -0.0002 0.0000 0.0034 0.0088 1.0000 63. (0.00007) RY*( 3)Cl 5 s( 0.41%)p99.99( 99.59%) 64. (0.00004) RY*( 4)Cl 5 s( 28.61%)p 2.50( 71.39%) 65. (0.00025) RY*( 1)Cl 6 s( 70.89%)p 0.41( 29.11%) 0.0031 0.8419 -0.0005 -0.3986 -0.0014 0.3637 0.0000 -0.0006 66. (0.00012) RY*( 2)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0007 0.0000 0.0001 0.0000 -0.0029 -0.0088 -1.0000 67. (0.00007) RY*( 3)Cl 6 s( 0.42%)p99.99( 99.58%) 68. (0.00004) RY*( 4)Cl 6 s( 28.69%)p 2.49( 71.31%) 69. (0.00025) RY*( 1)Cl 7 s( 70.98%)p 0.41( 29.02%) 0.0031 0.8425 0.0005 0.3976 -0.0014 0.3634 0.0000 -0.0009 70. (0.00012) RY*( 2)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0003 0.0000 -0.0003 0.0000 0.0022 0.0088 1.0000 71. (0.00007) RY*( 3)Cl 7 s( 0.41%)p99.99( 99.59%) 72. (0.00004) RY*( 4)Cl 7 s( 28.60%)p 2.50( 71.40%) 73. (0.00025) RY*( 1)Cl 8 s( 70.88%)p 0.41( 29.12%) 0.0031 0.8419 -0.0005 -0.3988 0.0014 -0.3634 0.0000 0.0015 74. (0.00012) RY*( 2)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0007 0.0000 0.0002 0.0000 -0.0027 -0.0088 -1.0000 75. (0.00007) RY*( 3)Cl 8 s( 0.42%)p99.99( 99.58%) 76. (0.00004) RY*( 4)Cl 8 s( 28.69%)p 2.48( 71.31%) 77. (0.14267) BD*( 1)Al 1 -Br 3 ( 85.26%) 0.9233*Al 1 s( 19.94%)p 3.86( 76.94%)d 0.16( 3.11%) 0.0000 -0.0008 0.4462 0.0193 0.0002 -0.5390 -0.0233 0.0000 -0.0020 -0.0002 -0.0002 -0.6891 -0.0593 0.0004 0.1462 0.0005 0.0833 0.0531 ( 14.74%) -0.3840*Br 3 s( 18.70%)p 4.35( 81.30%) 0.4325 -0.0028 0.7073 -0.0016 0.0017 0.0000 0.5592 0.0057 78. (0.14324) BD*( 1)Al 1 -Br 4 ( 85.30%) 0.9236*Al 1 s( 19.87%)p 3.88( 77.02%)d 0.16( 3.10%) 0.0000 -0.0008 0.4454 0.0197 0.0002 -0.5392 -0.0230 0.0000 0.0018 0.0002 0.0002 0.6895 0.0592 -0.0004 -0.1460 0.0004 0.0831 0.0529 ( 14.70%) -0.3834*Br 4 s( 18.64%)p 4.37( 81.36%) 0.4317 -0.0028 0.7079 -0.0017 -0.0014 0.0000 -0.5590 -0.0055 79. (0.08906) BD*( 1)Al 1 -Cl 5 ( 82.63%) 0.9090*Al 1 s( 30.04%)p 2.23( 66.88%)d 0.10( 3.08%) 0.0000 0.0000 0.5480 -0.0123 0.0000 0.4304 0.0313 0.0000 -0.6927 -0.0524 0.0000 0.0023 0.0002 -0.1315 0.0004 -0.0008 -0.0889 -0.0746 ( 17.37%) -0.4168*Cl 5 s( 27.71%)p 2.61( 72.29%) 0.5263 0.0083 -0.4292 -0.0077 0.7337 0.0173 -0.0025 -0.0001 80. (0.08906) BD*( 1)Al 1 -Cl 7 ( 82.63%) 0.9090*Al 1 s( 30.04%)p 2.23( 66.88%)d 0.10( 3.08%) 0.0000 0.0000 0.5480 -0.0123 0.0000 0.4301 0.0312 0.0000 0.6929 0.0524 0.0000 -0.0015 -0.0001 0.1315 -0.0003 -0.0004 -0.0890 -0.0746 ( 17.37%) -0.4168*Cl 7 s( 27.71%)p 2.61( 72.29%) 0.5263 0.0083 -0.4288 -0.0077 -0.7339 -0.0173 0.0015 0.0000 81. (0.14297) BD*( 1)Al 2 -Br 3 ( 85.28%) 0.9235*Al 2 s( 19.90%)p 3.87( 76.99%)d 0.16( 3.11%) 0.0000 0.0008 -0.4457 -0.0194 0.0002 -0.5393 -0.0231 0.0000 0.0020 0.0002 0.0002 0.6891 0.0593 0.0004 0.1462 -0.0005 -0.0832 -0.0530 ( 14.72%) -0.3836*Br 3 s( 18.73%)p 4.34( 81.27%) -0.4327 0.0028 0.7069 -0.0017 -0.0017 0.0000 -0.5594 -0.0056 82. (0.14259) BD*( 1)Al 2 -Br 4 ( 85.25%) 0.9233*Al 2 s( 19.96%)p 3.85( 76.93%)d 0.16( 3.11%) 0.0000 0.0008 -0.4463 -0.0193 0.0002 -0.5385 -0.0233 0.0000 -0.0018 -0.0002 -0.0002 -0.6894 -0.0594 -0.0004 -0.1462 -0.0004 -0.0832 -0.0532 ( 14.75%) -0.3841*Br 4 s( 18.74%)p 4.34( 81.26%) -0.4329 0.0029 0.7064 -0.0016 0.0014 0.0000 0.5600 0.0057 83. (0.08914) BD*( 1)Al 2 -Cl 6 ( 82.63%) 0.9090*Al 2 s( 30.02%)p 2.23( 66.90%)d 0.10( 3.08%) 0.0000 0.0000 0.5478 -0.0122 0.0000 -0.4303 -0.0312 0.0000 0.6929 0.0523 0.0000 -0.0024 -0.0002 -0.1314 0.0004 -0.0008 -0.0889 -0.0747 ( 17.37%) -0.4168*Cl 6 s( 27.73%)p 2.61( 72.27%) 0.5265 0.0083 0.4290 0.0077 -0.7337 -0.0173 0.0026 0.0001 84. (0.08913) BD*( 1)Al 2 -Cl 8 ( 82.63%) 0.9090*Al 2 s( 30.02%)p 2.23( 66.90%)d 0.10( 3.08%) 0.0000 0.0000 0.5478 -0.0122 0.0000 -0.4307 -0.0312 0.0000 -0.6927 -0.0523 0.0000 0.0014 0.0001 0.1315 -0.0003 -0.0003 -0.0888 -0.0747 ( 17.37%) -0.4168*Cl 8 s( 27.73%)p 2.61( 72.27%) 0.5265 0.0083 0.4293 0.0077 0.7335 0.0173 -0.0013 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Al 1 -Br 3 136.0 180.2 143.1 180.2 7.1 51.3 0.1 7.3 2. BD ( 1)Al 1 -Br 4 44.0 179.8 36.9 179.8 7.1 128.6 359.9 7.4 3. BD ( 1)Al 1 -Cl 5 89.8 299.4 89.8 301.8 2.3 -- -- -- 4. BD ( 1)Al 1 -Cl 7 90.1 60.6 90.1 58.2 2.3 -- -- -- 5. BD ( 1)Al 2 -Br 3 136.0 359.8 143.1 359.8 7.1 51.3 179.9 7.3 6. BD ( 1)Al 2 -Br 4 43.9 0.2 36.9 0.2 7.1 128.8 180.1 7.3 7. BD ( 1)Al 2 -Cl 6 90.2 119.4 90.2 121.8 2.3 -- -- -- 8. BD ( 1)Al 2 -Cl 8 89.9 240.5 89.9 238.2 2.3 -- -- -- 19. LP ( 1)Br 3 -- -- 179.8 271.1 -- -- -- -- 20. LP ( 2)Br 3 -- -- 90.2 90.0 -- -- -- -- 21. LP ( 1)Br 4 -- -- 0.2 78.5 -- -- -- -- 22. LP ( 2)Br 4 -- -- 90.1 90.0 -- -- -- -- 23. LP ( 1)Cl 5 -- -- 89.8 297.1 -- -- -- -- 24. LP ( 2)Cl 5 -- -- 89.6 29.4 -- -- -- -- 25. LP ( 3)Cl 5 -- -- 179.5 7.6 -- -- -- -- 26. LP ( 1)Cl 6 -- -- 90.2 117.1 -- -- -- -- 27. LP ( 2)Cl 6 -- -- 90.2 209.4 -- -- -- -- 28. LP ( 3)Cl 6 -- -- 0.3 172.7 -- -- -- -- 29. LP ( 1)Cl 7 -- -- 90.1 63.0 -- -- -- -- 30. LP ( 2)Cl 7 -- -- 89.4 330.6 -- -- -- -- 31. LP ( 3)Cl 7 -- -- 179.4 321.2 -- -- -- -- 32. LP ( 1)Cl 8 -- -- 89.9 242.9 -- -- -- -- 33. LP ( 2)Cl 8 -- -- 90.3 150.6 -- -- -- -- 34. LP ( 3)Cl 8 -- -- 0.4 135.9 -- -- -- -- 77. BD*( 1)Al 1 -Br 3 136.0 180.2 143.1 180.2 7.1 51.3 0.1 7.3 78. BD*( 1)Al 1 -Br 4 44.0 179.8 36.9 179.8 7.1 128.6 359.9 7.4 81. BD*( 1)Al 2 -Br 3 136.0 359.8 143.1 359.8 7.1 51.3 179.9 7.3 82. BD*( 1)Al 2 -Br 4 43.9 0.2 36.9 0.2 7.1 128.8 180.1 7.3 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Al 1 -Br 3 / 44. RY*( 1)Al 2 0.60 1.05 0.022 1. BD ( 1)Al 1 -Br 3 / 49. RY*( 6)Al 2 0.71 0.91 0.023 1. BD ( 1)Al 1 -Br 3 / 78. BD*( 1)Al 1 -Br 4 3.11 0.53 0.037 1. BD ( 1)Al 1 -Br 3 / 79. BD*( 1)Al 1 -Cl 5 1.99 0.65 0.033 1. BD ( 1)Al 1 -Br 3 / 80. BD*( 1)Al 1 -Cl 7 1.99 0.65 0.033 1. BD ( 1)Al 1 -Br 3 / 81. BD*( 1)Al 2 -Br 3 0.66 0.54 0.017 1. BD ( 1)Al 1 -Br 3 / 82. BD*( 1)Al 2 -Br 4 2.16 0.54 0.031 1. BD ( 1)Al 1 -Br 3 / 83. BD*( 1)Al 2 -Cl 6 0.68 0.65 0.019 1. BD ( 1)Al 1 -Br 3 / 84. BD*( 1)Al 2 -Cl 8 0.68 0.65 0.019 2. BD ( 1)Al 1 -Br 4 / 44. RY*( 1)Al 2 0.62 1.05 0.023 2. BD ( 1)Al 1 -Br 4 / 49. RY*( 6)Al 2 0.73 0.90 0.023 2. BD ( 1)Al 1 -Br 4 / 77. BD*( 1)Al 1 -Br 3 3.09 0.53 0.037 2. BD ( 1)Al 1 -Br 4 / 79. BD*( 1)Al 1 -Cl 5 1.98 0.65 0.032 2. BD ( 1)Al 1 -Br 4 / 80. BD*( 1)Al 1 -Cl 7 1.98 0.65 0.032 2. BD ( 1)Al 1 -Br 4 / 81. BD*( 1)Al 2 -Br 3 2.19 0.53 0.031 2. BD ( 1)Al 1 -Br 4 / 82. BD*( 1)Al 2 -Br 4 0.66 0.53 0.017 2. BD ( 1)Al 1 -Br 4 / 83. BD*( 1)Al 2 -Cl 6 0.68 0.65 0.019 2. BD ( 1)Al 1 -Br 4 / 84. BD*( 1)Al 2 -Cl 8 0.68 0.65 0.019 3. BD ( 1)Al 1 -Cl 5 / 77. BD*( 1)Al 1 -Br 3 2.31 0.62 0.035 3. BD ( 1)Al 1 -Cl 5 / 78. BD*( 1)Al 1 -Br 4 2.31 0.62 0.035 3. BD ( 1)Al 1 -Cl 5 / 80. BD*( 1)Al 1 -Cl 7 1.91 0.74 0.034 4. BD ( 1)Al 1 -Cl 7 / 77. BD*( 1)Al 1 -Br 3 2.31 0.62 0.035 4. BD ( 1)Al 1 -Cl 7 / 78. BD*( 1)Al 1 -Br 4 2.31 0.62 0.035 4. BD ( 1)Al 1 -Cl 7 / 79. BD*( 1)Al 1 -Cl 5 1.91 0.74 0.034 5. BD ( 1)Al 2 -Br 3 / 35. RY*( 1)Al 1 0.62 1.05 0.023 5. BD ( 1)Al 2 -Br 3 / 40. RY*( 6)Al 1 0.73 0.90 0.023 5. BD ( 1)Al 2 -Br 3 / 77. BD*( 1)Al 1 -Br 3 0.66 0.54 0.017 5. BD ( 1)Al 2 -Br 3 / 78. BD*( 1)Al 1 -Br 4 2.18 0.53 0.031 5. BD ( 1)Al 2 -Br 3 / 79. BD*( 1)Al 1 -Cl 5 0.68 0.65 0.019 5. BD ( 1)Al 2 -Br 3 / 80. BD*( 1)Al 1 -Cl 7 0.68 0.65 0.019 5. BD ( 1)Al 2 -Br 3 / 82. BD*( 1)Al 2 -Br 4 3.09 0.54 0.037 5. BD ( 1)Al 2 -Br 3 / 83. BD*( 1)Al 2 -Cl 6 1.98 0.65 0.033 5. BD ( 1)Al 2 -Br 3 / 84. BD*( 1)Al 2 -Cl 8 1.98 0.65 0.033 6. BD ( 1)Al 2 -Br 4 / 35. RY*( 1)Al 1 0.59 1.05 0.022 6. BD ( 1)Al 2 -Br 4 / 40. RY*( 6)Al 1 0.71 0.90 0.023 6. BD ( 1)Al 2 -Br 4 / 77. BD*( 1)Al 1 -Br 3 2.16 0.54 0.031 6. BD ( 1)Al 2 -Br 4 / 78. BD*( 1)Al 1 -Br 4 0.67 0.53 0.017 6. BD ( 1)Al 2 -Br 4 / 79. BD*( 1)Al 1 -Cl 5 0.68 0.65 0.019 6. BD ( 1)Al 2 -Br 4 / 80. BD*( 1)Al 1 -Cl 7 0.67 0.65 0.019 6. BD ( 1)Al 2 -Br 4 / 81. BD*( 1)Al 2 -Br 3 3.10 0.54 0.037 6. BD ( 1)Al 2 -Br 4 / 83. BD*( 1)Al 2 -Cl 6 1.98 0.65 0.033 6. BD ( 1)Al 2 -Br 4 / 84. BD*( 1)Al 2 -Cl 8 1.98 0.65 0.033 7. BD ( 1)Al 2 -Cl 6 / 81. BD*( 1)Al 2 -Br 3 2.31 0.62 0.035 7. BD ( 1)Al 2 -Cl 6 / 82. BD*( 1)Al 2 -Br 4 2.30 0.62 0.035 7. BD ( 1)Al 2 -Cl 6 / 84. BD*( 1)Al 2 -Cl 8 1.91 0.74 0.034 8. BD ( 1)Al 2 -Cl 8 / 81. BD*( 1)Al 2 -Br 3 2.31 0.62 0.035 8. BD ( 1)Al 2 -Cl 8 / 82. BD*( 1)Al 2 -Br 4 2.30 0.62 0.035 8. BD ( 1)Al 2 -Cl 8 / 83. BD*( 1)Al 2 -Cl 6 1.91 0.74 0.034 10. CR ( 2)Al 1 / 81. BD*( 1)Al 2 -Br 3 0.65 4.87 0.052 10. CR ( 2)Al 1 / 82. BD*( 1)Al 2 -Br 4 0.64 4.87 0.052 15. CR ( 2)Al 2 / 77. BD*( 1)Al 1 -Br 3 0.65 4.87 0.052 15. CR ( 2)Al 2 / 78. BD*( 1)Al 1 -Br 4 0.65 4.87 0.052 19. LP ( 1)Br 3 / 36. RY*( 2)Al 1 1.55 1.06 0.036 19. LP ( 1)Br 3 / 45. RY*( 2)Al 2 1.59 1.06 0.037 19. LP ( 1)Br 3 / 53. RY*( 1)Br 3 1.01 12.66 0.102 19. LP ( 1)Br 3 / 56. RY*( 4)Br 3 0.93 8.15 0.078 20. LP ( 2)Br 3 / 37. RY*( 3)Al 1 0.99 0.92 0.027 20. LP ( 2)Br 3 / 46. RY*( 3)Al 2 0.98 0.92 0.027 20. LP ( 2)Br 3 / 61. RY*( 1)Cl 5 0.59 7.65 0.061 20. LP ( 2)Br 3 / 65. RY*( 1)Cl 6 0.59 7.64 0.061 20. LP ( 2)Br 3 / 69. RY*( 1)Cl 7 0.59 7.65 0.061 20. LP ( 2)Br 3 / 73. RY*( 1)Cl 8 0.59 7.64 0.061 20. LP ( 2)Br 3 / 79. BD*( 1)Al 1 -Cl 5 3.53 0.47 0.037 20. LP ( 2)Br 3 / 80. BD*( 1)Al 1 -Cl 7 3.54 0.47 0.037 20. LP ( 2)Br 3 / 83. BD*( 1)Al 2 -Cl 6 3.52 0.47 0.037 20. LP ( 2)Br 3 / 84. BD*( 1)Al 2 -Cl 8 3.52 0.47 0.037 21. LP ( 1)Br 4 / 36. RY*( 2)Al 1 1.59 1.06 0.037 21. LP ( 1)Br 4 / 45. RY*( 2)Al 2 1.56 1.06 0.036 21. LP ( 1)Br 4 / 57. RY*( 1)Br 4 1.01 12.63 0.101 21. LP ( 1)Br 4 / 60. RY*( 4)Br 4 0.93 8.18 0.078 22. LP ( 2)Br 4 / 37. RY*( 3)Al 1 0.97 0.92 0.027 22. LP ( 2)Br 4 / 46. RY*( 3)Al 2 0.99 0.92 0.027 22. LP ( 2)Br 4 / 61. RY*( 1)Cl 5 0.59 7.65 0.061 22. LP ( 2)Br 4 / 65. RY*( 1)Cl 6 0.59 7.64 0.061 22. LP ( 2)Br 4 / 69. RY*( 1)Cl 7 0.59 7.65 0.061 22. LP ( 2)Br 4 / 73. RY*( 1)Cl 8 0.59 7.64 0.061 22. LP ( 2)Br 4 / 79. BD*( 1)Al 1 -Cl 5 3.50 0.47 0.037 22. LP ( 2)Br 4 / 80. BD*( 1)Al 1 -Cl 7 3.51 0.47 0.037 22. LP ( 2)Br 4 / 83. BD*( 1)Al 2 -Cl 6 3.54 0.47 0.037 22. LP ( 2)Br 4 / 84. BD*( 1)Al 2 -Cl 8 3.54 0.47 0.037 23. LP ( 1)Cl 5 / 35. RY*( 1)Al 1 0.55 1.14 0.022 23. LP ( 1)Cl 5 / 37. RY*( 3)Al 1 2.03 1.19 0.044 23. LP ( 1)Cl 5 / 39. RY*( 5)Al 1 0.59 0.90 0.021 23. LP ( 1)Cl 5 / 61. RY*( 1)Cl 5 0.84 7.92 0.073 23. LP ( 1)Cl 5 / 64. RY*( 4)Cl 5 0.52 2.47 0.032 23. LP ( 1)Cl 5 / 80. BD*( 1)Al 1 -Cl 7 1.11 0.75 0.026 24. LP ( 2)Cl 5 / 35. RY*( 1)Al 1 3.15 0.84 0.047 24. LP ( 2)Cl 5 / 37. RY*( 3)Al 1 1.07 0.90 0.028 24. LP ( 2)Cl 5 / 69. RY*( 1)Cl 7 0.83 7.63 0.072 24. LP ( 2)Cl 5 / 72. RY*( 4)Cl 7 0.53 2.17 0.031 24. LP ( 2)Cl 5 / 77. BD*( 1)Al 1 -Br 3 3.41 0.33 0.031 24. LP ( 2)Cl 5 / 78. BD*( 1)Al 1 -Br 4 3.24 0.33 0.030 24. LP ( 2)Cl 5 / 80. BD*( 1)Al 1 -Cl 7 7.89 0.45 0.053 25. LP ( 3)Cl 5 / 36. RY*( 2)Al 1 2.05 0.79 0.036 25. LP ( 3)Cl 5 / 38. RY*( 4)Al 1 1.81 0.75 0.034 25. LP ( 3)Cl 5 / 77. BD*( 1)Al 1 -Br 3 6.75 0.33 0.043 25. LP ( 3)Cl 5 / 78. BD*( 1)Al 1 -Br 4 6.95 0.33 0.044 26. LP ( 1)Cl 6 / 44. RY*( 1)Al 2 0.55 1.14 0.022 26. LP ( 1)Cl 6 / 46. RY*( 3)Al 2 2.02 1.19 0.044 26. LP ( 1)Cl 6 / 48. RY*( 5)Al 2 0.59 0.90 0.021 26. LP ( 1)Cl 6 / 65. RY*( 1)Cl 6 0.84 7.92 0.073 26. LP ( 1)Cl 6 / 68. RY*( 4)Cl 6 0.52 2.47 0.032 26. LP ( 1)Cl 6 / 84. BD*( 1)Al 2 -Cl 8 1.11 0.75 0.026 27. LP ( 2)Cl 6 / 44. RY*( 1)Al 2 3.15 0.84 0.047 27. LP ( 2)Cl 6 / 46. RY*( 3)Al 2 1.07 0.90 0.028 27. LP ( 2)Cl 6 / 73. RY*( 1)Cl 8 0.83 7.62 0.072 27. LP ( 2)Cl 6 / 76. RY*( 4)Cl 8 0.53 2.18 0.031 27. LP ( 2)Cl 6 / 81. BD*( 1)Al 2 -Br 3 3.27 0.33 0.030 27. LP ( 2)Cl 6 / 82. BD*( 1)Al 2 -Br 4 3.36 0.33 0.030 27. LP ( 2)Cl 6 / 84. BD*( 1)Al 2 -Cl 8 7.90 0.45 0.054 28. LP ( 3)Cl 6 / 45. RY*( 2)Al 2 2.05 0.79 0.036 28. LP ( 3)Cl 6 / 47. RY*( 4)Al 2 1.81 0.75 0.034 28. LP ( 3)Cl 6 / 81. BD*( 1)Al 2 -Br 3 6.90 0.33 0.044 28. LP ( 3)Cl 6 / 82. BD*( 1)Al 2 -Br 4 6.79 0.34 0.043 29. LP ( 1)Cl 7 / 35. RY*( 1)Al 1 0.55 1.14 0.022 29. LP ( 1)Cl 7 / 37. RY*( 3)Al 1 2.03 1.19 0.044 29. LP ( 1)Cl 7 / 39. RY*( 5)Al 1 0.59 0.90 0.021 29. LP ( 1)Cl 7 / 69. RY*( 1)Cl 7 0.84 7.92 0.073 29. LP ( 1)Cl 7 / 72. RY*( 4)Cl 7 0.52 2.47 0.032 29. LP ( 1)Cl 7 / 79. BD*( 1)Al 1 -Cl 5 1.11 0.75 0.026 30. LP ( 2)Cl 7 / 35. RY*( 1)Al 1 3.15 0.84 0.047 30. LP ( 2)Cl 7 / 37. RY*( 3)Al 1 1.07 0.90 0.028 30. LP ( 2)Cl 7 / 61. RY*( 1)Cl 5 0.83 7.63 0.072 30. LP ( 2)Cl 7 / 64. RY*( 4)Cl 5 0.53 2.17 0.031 30. LP ( 2)Cl 7 / 77. BD*( 1)Al 1 -Br 3 3.40 0.33 0.031 30. LP ( 2)Cl 7 / 78. BD*( 1)Al 1 -Br 4 3.24 0.33 0.030 30. LP ( 2)Cl 7 / 79. BD*( 1)Al 1 -Cl 5 7.89 0.45 0.053 31. LP ( 3)Cl 7 / 36. RY*( 2)Al 1 2.05 0.79 0.036 31. LP ( 3)Cl 7 / 38. RY*( 4)Al 1 1.81 0.75 0.034 31. LP ( 3)Cl 7 / 77. BD*( 1)Al 1 -Br 3 6.75 0.33 0.043 31. LP ( 3)Cl 7 / 78. BD*( 1)Al 1 -Br 4 6.94 0.33 0.044 32. LP ( 1)Cl 8 / 44. RY*( 1)Al 2 0.55 1.14 0.022 32. LP ( 1)Cl 8 / 46. RY*( 3)Al 2 2.03 1.19 0.044 32. LP ( 1)Cl 8 / 48. RY*( 5)Al 2 0.59 0.90 0.021 32. LP ( 1)Cl 8 / 73. RY*( 1)Cl 8 0.84 7.92 0.073 32. LP ( 1)Cl 8 / 76. RY*( 4)Cl 8 0.52 2.47 0.032 32. LP ( 1)Cl 8 / 83. BD*( 1)Al 2 -Cl 6 1.11 0.75 0.026 33. LP ( 2)Cl 8 / 44. RY*( 1)Al 2 3.15 0.84 0.047 33. LP ( 2)Cl 8 / 46. RY*( 3)Al 2 1.07 0.90 0.028 33. LP ( 2)Cl 8 / 65. RY*( 1)Cl 6 0.83 7.62 0.072 33. LP ( 2)Cl 8 / 68. RY*( 4)Cl 6 0.53 2.18 0.031 33. LP ( 2)Cl 8 / 81. BD*( 1)Al 2 -Br 3 3.28 0.33 0.030 33. LP ( 2)Cl 8 / 82. BD*( 1)Al 2 -Br 4 3.36 0.33 0.030 33. LP ( 2)Cl 8 / 83. BD*( 1)Al 2 -Cl 6 7.90 0.45 0.054 34. LP ( 3)Cl 8 / 45. RY*( 2)Al 2 2.05 0.79 0.036 34. LP ( 3)Cl 8 / 47. RY*( 4)Al 2 1.81 0.75 0.034 34. LP ( 3)Cl 8 / 81. BD*( 1)Al 2 -Br 3 6.89 0.33 0.044 34. LP ( 3)Cl 8 / 82. BD*( 1)Al 2 -Br 4 6.80 0.34 0.043 77. BD*( 1)Al 1 -Br 3 / 36. RY*( 2)Al 1 0.94 0.46 0.064 77. BD*( 1)Al 1 -Br 3 / 53. RY*( 1)Br 3 0.94 12.06 0.355 77. BD*( 1)Al 1 -Br 3 / 56. RY*( 4)Br 3 0.72 7.55 0.247 77. BD*( 1)Al 1 -Br 3 / 79. BD*( 1)Al 1 -Cl 5 1.71 0.12 0.037 77. BD*( 1)Al 1 -Br 3 / 80. BD*( 1)Al 1 -Cl 7 1.71 0.12 0.037 78. BD*( 1)Al 1 -Br 4 / 36. RY*( 2)Al 1 0.97 0.46 0.065 78. BD*( 1)Al 1 -Br 4 / 57. RY*( 1)Br 4 0.93 12.03 0.352 78. BD*( 1)Al 1 -Br 4 / 60. RY*( 4)Br 4 0.72 7.58 0.246 78. BD*( 1)Al 1 -Br 4 / 79. BD*( 1)Al 1 -Cl 5 1.69 0.12 0.037 78. BD*( 1)Al 1 -Br 4 / 80. BD*( 1)Al 1 -Cl 7 1.69 0.12 0.037 81. BD*( 1)Al 2 -Br 3 / 45. RY*( 2)Al 2 0.96 0.46 0.065 81. BD*( 1)Al 2 -Br 3 / 53. RY*( 1)Br 3 0.93 12.06 0.354 81. BD*( 1)Al 2 -Br 3 / 56. RY*( 4)Br 3 0.72 7.55 0.247 81. BD*( 1)Al 2 -Br 3 / 83. BD*( 1)Al 2 -Cl 6 1.70 0.12 0.037 81. BD*( 1)Al 2 -Br 3 / 84. BD*( 1)Al 2 -Cl 8 1.69 0.12 0.037 82. BD*( 1)Al 2 -Br 4 / 45. RY*( 2)Al 2 0.94 0.46 0.064 82. BD*( 1)Al 2 -Br 4 / 57. RY*( 1)Br 4 0.94 12.03 0.355 82. BD*( 1)Al 2 -Br 4 / 60. RY*( 4)Br 4 0.73 7.58 0.248 82. BD*( 1)Al 2 -Br 4 / 83. BD*( 1)Al 2 -Cl 6 1.71 0.12 0.037 82. BD*( 1)Al 2 -Br 4 / 84. BD*( 1)Al 2 -Cl 8 1.71 0.12 0.037 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Al2Cl4Br2) 1. BD ( 1)Al 1 -Br 3 1.95990 -0.54321 78(g),82(v),79(g),80(g) 49(v),81(g),84(v),83(v) 44(v) 2. BD ( 1)Al 1 -Br 4 1.95983 -0.54226 77(g),81(v),80(g),79(g) 49(v),84(v),82(g),83(v) 44(v) 3. BD ( 1)Al 1 -Cl 5 1.97350 -0.62667 78(g),77(g),80(g) 4. BD ( 1)Al 1 -Cl 7 1.97350 -0.62667 78(g),77(g),79(g) 5. BD ( 1)Al 2 -Br 3 1.95995 -0.54312 82(g),78(v),84(g),83(g) 40(v),77(g),79(v),80(v) 35(v) 6. BD ( 1)Al 2 -Br 4 1.96003 -0.54336 81(g),77(v),83(g),84(g) 40(v),78(g),79(v),80(v) 35(v) 7. BD ( 1)Al 2 -Cl 6 1.97355 -0.62649 81(g),82(g),84(g) 8. BD ( 1)Al 2 -Cl 8 1.97356 -0.62649 81(g),82(g),83(g) 9. CR ( 1)Al 1 2.00000 -55.51951 10. CR ( 2)Al 1 1.99964 -4.87472 81(v),82(v) 11. CR ( 3)Al 1 1.99994 -2.80886 12. CR ( 4)Al 1 1.99997 -2.80575 13. CR ( 5)Al 1 1.99993 -2.81042 14. CR ( 1)Al 2 2.00000 -55.51937 15. CR ( 2)Al 2 1.99964 -4.87432 78(v),77(v) 16. CR ( 3)Al 2 1.99994 -2.80862 17. CR ( 4)Al 2 1.99997 -2.80552 18. CR ( 5)Al 2 1.99993 -2.81017 19. LP ( 1)Br 3 1.97819 -0.60804 45(v),36(v),53(g),56(g) 20. LP ( 2)Br 3 1.94601 -0.36134 80(v),79(v),83(v),84(v) 37(v),46(v),69(r),61(r) 65(r),73(r) 21. LP ( 1)Br 4 1.97823 -0.60814 36(v),45(v),57(g),60(g) 22. LP ( 2)Br 4 1.94608 -0.36121 83(v),84(v),80(v),79(v) 46(v),37(v),65(r),73(r) 69(r),61(r) 23. LP ( 1)Cl 5 1.97941 -0.63471 37(v),80(v),61(g),39(v) 35(v),64(g) 24. LP ( 2)Cl 5 1.92432 -0.34124 80(v),77(v),78(v),35(v) 37(v),69(r),72(r) 25. LP ( 3)Cl 5 1.91897 -0.34295 78(v),77(v),36(v),38(v) 26. LP ( 1)Cl 6 1.97944 -0.63446 46(v),84(v),65(g),48(v) 44(v),68(g) 27. LP ( 2)Cl 6 1.92435 -0.34103 84(v),82(v),81(v),44(v) 46(v),73(r),76(r) 28. LP ( 3)Cl 6 1.91905 -0.34274 81(v),82(v),45(v),47(v) 29. LP ( 1)Cl 7 1.97941 -0.63471 37(v),79(v),69(g),39(v) 35(v),72(g) 30. LP ( 2)Cl 7 1.92432 -0.34124 79(v),77(v),78(v),35(v) 37(v),61(r),64(r) 31. LP ( 3)Cl 7 1.91898 -0.34294 78(v),77(v),36(v),38(v) 32. LP ( 1)Cl 8 1.97944 -0.63446 46(v),83(v),73(g),48(v) 44(v),76(g) 33. LP ( 2)Cl 8 1.92435 -0.34103 83(v),82(v),81(v),44(v) 46(v),65(r),68(r) 34. LP ( 3)Cl 8 1.91905 -0.34274 81(v),82(v),45(v),47(v) 35. RY*( 1)Al 1 0.02766 0.50303 36. RY*( 2)Al 1 0.02507 0.44891 37. RY*( 3)Al 1 0.02237 0.55766 38. RY*( 4)Al 1 0.00924 0.40852 39. RY*( 5)Al 1 0.00442 0.26554 40. RY*( 6)Al 1 0.00377 0.36067 41. RY*( 7)Al 1 0.00263 0.23845 42. RY*( 8)Al 1 0.00205 0.30869 43. RY*( 9)Al 1 0.00104 0.26886 44. RY*( 1)Al 2 0.02767 0.50309 45. RY*( 2)Al 2 0.02512 0.44907 46. RY*( 3)Al 2 0.02237 0.55814 47. RY*( 4)Al 2 0.00925 0.40865 48. RY*( 5)Al 2 0.00442 0.26540 49. RY*( 6)Al 2 0.00378 0.36221 50. RY*( 7)Al 2 0.00263 0.23880 51. RY*( 8)Al 2 0.00205 0.30720 52. RY*( 9)Al 2 0.00104 0.26940 53. RY*( 1)Br 3 0.00027 12.05159 54. RY*( 2)Br 3 0.00025 0.56312 55. RY*( 3)Br 3 0.00014 0.70241 56. RY*( 4)Br 3 0.00001 7.54294 57. RY*( 1)Br 4 0.00027 12.02446 58. RY*( 2)Br 4 0.00025 0.56300 59. RY*( 3)Br 4 0.00015 0.70277 60. RY*( 4)Br 4 0.00001 7.56850 61. RY*( 1)Cl 5 0.00025 7.28726 62. RY*( 2)Cl 5 0.00012 0.73052 63. RY*( 3)Cl 5 0.00007 0.77361 64. RY*( 4)Cl 5 0.00004 1.83219 65. RY*( 1)Cl 6 0.00025 7.28275 66. RY*( 2)Cl 6 0.00012 0.73074 67. RY*( 3)Cl 6 0.00007 0.77373 68. RY*( 4)Cl 6 0.00004 1.83813 69. RY*( 1)Cl 7 0.00025 7.28777 70. RY*( 2)Cl 7 0.00012 0.73053 71. RY*( 3)Cl 7 0.00007 0.77363 72. RY*( 4)Cl 7 0.00004 1.83204 73. RY*( 1)Cl 8 0.00025 7.28224 74. RY*( 2)Cl 8 0.00012 0.73074 75. RY*( 3)Cl 8 0.00007 0.77371 76. RY*( 4)Cl 8 0.00004 1.83838 77. BD*( 1)Al 1 -Br 3 0.14267 -0.00803 81(g),82(v),78(g),80(g) 79(g),53(g),36(g),56(g) 78. BD*( 1)Al 1 -Br 4 0.14324 -0.00888 81(v),77(g),82(g),79(g) 80(g),57(g),36(g),60(g) 79. BD*( 1)Al 1 -Cl 5 0.08906 0.11060 80. BD*( 1)Al 1 -Cl 7 0.08906 0.11059 81. BD*( 1)Al 2 -Br 3 0.14297 -0.00807 77(g),82(g),78(v),83(g) 84(g),53(g),45(g),56(g) 82. BD*( 1)Al 2 -Br 4 0.14259 -0.00764 77(v),81(g),78(g),84(g) 83(g),57(g),45(g),60(g) 83. BD*( 1)Al 2 -Cl 6 0.08914 0.11075 84. BD*( 1)Al 2 -Cl 8 0.08913 0.11075 ------------------------------- Total Lewis 162.87235 ( 99.3124%) Valence non-Lewis 0.92785 ( 0.5658%) Rydberg non-Lewis 0.19981 ( 0.1218%) ------------------------------- Total unit 1 164.00000 (100.0000%) Charge unit 1 0.00000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 595 LenP2D= 2208. 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 -0.000148608 0.000000983 0.000191695 2 13 -0.000147783 -0.000002213 -0.000014815 3 35 0.000047660 0.000003010 -0.000081269 4 35 0.000245946 -0.000001812 -0.000095134 5 17 0.000000649 0.000043248 0.000000634 6 17 0.000000152 -0.000043017 -0.000001482 7 17 0.000001743 -0.000043746 -0.000001021 8 17 0.000000241 0.000043546 0.000001393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000245946 RMS 0.000083383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000224437 RMS 0.000050649 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 0.07320 0.07356 0.08712 0.08824 Eigenvalues --- 0.09744 0.13989 0.13990 0.14010 0.14010 Eigenvalues --- 0.15935 0.16372 0.17304 0.24723 0.24723 Eigenvalues --- 0.24734 0.24734 0.25000 RFO step: Lambda=-9.53696379D-07 EMin= 2.30000218D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00056810 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.69181 0.00003 0.00000 0.00053 0.00053 4.69234 R2 4.69838 -0.00022 0.00000 -0.00272 -0.00272 4.69566 R3 3.98189 -0.00004 0.00000 -0.00015 -0.00015 3.98174 R4 3.98190 -0.00004 0.00000 -0.00015 -0.00015 3.98174 R5 4.69319 0.00008 0.00000 0.00070 0.00070 4.69388 R6 4.69027 0.00011 0.00000 0.00135 0.00135 4.69161 R7 3.98218 -0.00004 0.00000 -0.00015 -0.00015 3.98203 R8 3.98219 -0.00004 0.00000 -0.00015 -0.00015 3.98204 A1 1.60597 0.00004 0.00000 0.00047 0.00047 1.60645 A2 1.91966 0.00001 0.00000 0.00002 0.00002 1.91968 A3 1.91968 0.00001 0.00000 0.00001 0.00001 1.91970 A4 1.91860 0.00001 0.00000 0.00001 0.00001 1.91861 A5 1.91850 0.00001 0.00000 0.00003 0.00003 1.91854 A6 2.11417 -0.00004 0.00000 -0.00033 -0.00033 2.11384 A7 1.60746 -0.00005 0.00000 -0.00046 -0.00046 1.60700 A8 1.91862 0.00002 0.00000 0.00012 0.00012 1.91874 A9 1.91850 0.00002 0.00000 0.00016 0.00016 1.91866 A10 1.91949 0.00002 0.00000 0.00015 0.00015 1.91964 A11 1.91958 0.00002 0.00000 0.00013 0.00013 1.91971 A12 2.11350 -0.00004 0.00000 -0.00016 -0.00016 2.11334 A13 1.53525 -0.00002 0.00000 -0.00027 -0.00027 1.53498 A14 1.53450 0.00003 0.00000 0.00026 0.00026 1.53476 D1 0.00032 0.00000 0.00000 -0.00024 -0.00024 0.00007 D2 1.95627 0.00002 0.00000 -0.00004 -0.00004 1.95623 D3 -1.95554 -0.00003 0.00000 -0.00047 -0.00047 -1.95601 D4 -0.00032 0.00000 0.00000 0.00024 0.00024 -0.00007 D5 -1.95722 -0.00002 0.00000 0.00003 0.00003 -1.95719 D6 1.95659 0.00002 0.00000 0.00045 0.00045 1.95705 D7 -0.00032 0.00000 0.00000 0.00025 0.00025 -0.00007 D8 1.95701 0.00001 0.00000 0.00024 0.00024 1.95725 D9 -1.95772 -0.00001 0.00000 0.00027 0.00027 -1.95746 D10 0.00032 0.00000 0.00000 -0.00024 -0.00024 0.00007 D11 -1.95624 -0.00001 0.00000 -0.00021 -0.00021 -1.95645 D12 1.95676 0.00001 0.00000 -0.00024 -0.00024 1.95652 Item Value Threshold Converged? Maximum Force 0.000224 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.002066 0.001800 NO RMS Displacement 0.000568 0.001200 YES Predicted change in Energy=-4.768635D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.724812 0.000087 -0.000664 2 13 0 -1.723911 0.000075 0.000273 3 35 0 0.000551 -0.004964 -1.787447 4 35 0 -0.000607 0.004946 1.787443 5 17 0 2.760683 -1.834735 0.005874 6 17 0 -2.760094 1.834899 -0.006141 7 17 0 2.760399 1.835081 -0.004174 8 17 0 -2.760255 -1.834667 0.003817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.448723 0.000000 3 Br 2.483081 2.483896 0.000000 4 Br 2.484838 2.482695 3.574904 0.000000 5 Cl 2.107046 4.845424 3.765951 3.766050 0.000000 6 Cl 4.845714 2.107201 3.765542 3.765693 6.629128 7 Cl 2.107049 4.845234 3.765977 3.765957 3.669829 8 Cl 4.845840 2.107203 3.765434 3.765788 5.520938 6 7 8 6 Cl 0.000000 7 Cl 5.520493 0.000000 8 Cl 3.669580 6.629082 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 1.724676 0.000012 -0.001010 2 13 0 -1.724046 0.000013 0.000812 3 35 0 -0.000043 -0.003661 -1.787354 4 35 0 -0.000284 0.003505 1.787543 5 17 0 2.760540 -1.834819 0.003854 6 17 0 -2.760223 1.834846 -0.003928 7 17 0 2.760270 1.835003 -0.003377 8 17 0 -2.760397 -1.834728 0.003213 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5182302 0.2977788 0.2920368 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 86 symmetry adapted cartesian basis functions of A symmetry. There are 84 symmetry adapted basis functions of A symmetry. 84 basis functions, 176 primitive gaussians, 86 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 328.3398396218 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 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= 595 NPrTT= 2563 LenC2= 595 LenP2D= 2208. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 84 RedAO= T EigKep= 8.48D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jfg17\2ND YEAR LAB\Project\Complexes\JFG_BROMINE_TRANS_OPTIMISED_FREQ1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000385 -0.000151 0.000002 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=7322829. 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) = -571.432830748 A.U. after 6 cycles NFock= 6 Conv=0.83D-08 -V/T= 2.1100 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 595 LenP2D= 2208. 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 -0.000083326 0.000001500 0.000099183 2 13 -0.000061076 -0.000000871 -0.000041517 3 35 0.000014587 0.000001566 -0.000019553 4 35 0.000087832 -0.000001909 -0.000032120 5 17 0.000017178 0.000004537 -0.000010901 6 17 0.000003478 -0.000026497 0.000007530 7 17 0.000017784 -0.000005181 -0.000012226 8 17 0.000003544 0.000026856 0.000009604 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099183 RMS 0.000037699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000080839 RMS 0.000022716 Search for a local minimum. Step number 2 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -6.55D-07 DEPred=-4.77D-07 R= 1.37D+00 Trust test= 1.37D+00 RLast= 3.43D-03 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00230 0.04786 0.07340 0.08053 0.08772 Eigenvalues --- 0.09742 0.13996 0.14002 0.14003 0.14733 Eigenvalues --- 0.15655 0.16371 0.17428 0.24436 0.24723 Eigenvalues --- 0.24734 0.24896 0.25152 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-6.98203324D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.60138 -0.60138 Iteration 1 RMS(Cart)= 0.00036481 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.69234 0.00001 0.00032 0.00006 0.00039 4.69273 R2 4.69566 -0.00008 -0.00164 -0.00020 -0.00184 4.69383 R3 3.98174 0.00000 -0.00009 0.00011 0.00002 3.98176 R4 3.98174 0.00000 -0.00009 0.00010 0.00001 3.98176 R5 4.69388 0.00002 0.00042 -0.00017 0.00025 4.69413 R6 4.69161 0.00005 0.00081 0.00025 0.00106 4.69268 R7 3.98203 -0.00002 -0.00009 -0.00008 -0.00017 3.98186 R8 3.98204 -0.00003 -0.00009 -0.00008 -0.00018 3.98186 A1 1.60645 0.00001 0.00028 0.00000 0.00029 1.60673 A2 1.91968 -0.00001 0.00001 -0.00013 -0.00012 1.91956 A3 1.91970 -0.00001 0.00001 -0.00013 -0.00013 1.91957 A4 1.91861 0.00002 0.00000 0.00024 0.00024 1.91885 A5 1.91854 0.00003 0.00002 0.00026 0.00028 1.91882 A6 2.11384 -0.00003 -0.00020 -0.00019 -0.00039 2.11346 A7 1.60700 -0.00002 -0.00028 -0.00004 -0.00032 1.60668 A8 1.91874 0.00002 0.00007 0.00016 0.00023 1.91897 A9 1.91866 0.00002 0.00009 0.00018 0.00027 1.91893 A10 1.91964 0.00000 0.00009 -0.00011 -0.00002 1.91962 A11 1.91971 0.00000 0.00008 -0.00013 -0.00005 1.91966 A12 2.11334 -0.00002 -0.00010 -0.00005 -0.00015 2.11320 A13 1.53498 0.00000 -0.00016 0.00004 -0.00013 1.53485 A14 1.53476 0.00001 0.00016 0.00000 0.00016 1.53492 D1 0.00007 0.00000 -0.00015 0.00004 -0.00011 -0.00004 D2 1.95623 0.00003 -0.00003 0.00027 0.00025 1.95648 D3 -1.95601 -0.00003 -0.00029 -0.00022 -0.00051 -1.95652 D4 -0.00007 0.00000 0.00015 -0.00004 0.00011 0.00004 D5 -1.95719 0.00000 0.00002 0.00006 0.00008 -1.95711 D6 1.95705 0.00000 0.00027 -0.00013 0.00014 1.95719 D7 -0.00007 0.00000 0.00015 -0.00004 0.00011 0.00004 D8 1.95725 -0.00001 0.00014 -0.00014 0.00000 1.95725 D9 -1.95746 0.00001 0.00016 0.00009 0.00025 -1.95721 D10 0.00007 0.00000 -0.00015 0.00004 -0.00011 -0.00004 D11 -1.95645 -0.00001 -0.00013 -0.00010 -0.00022 -1.95667 D12 1.95652 0.00002 -0.00014 0.00019 0.00004 1.95656 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000996 0.001800 YES RMS Displacement 0.000365 0.001200 YES Predicted change in Energy=-1.493419D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.4831 -DE/DX = 0.0 ! ! R2 R(1,4) 2.4848 -DE/DX = -0.0001 ! ! R3 R(1,5) 2.107 -DE/DX = 0.0 ! ! R4 R(1,7) 2.107 -DE/DX = 0.0 ! ! R5 R(2,3) 2.4839 -DE/DX = 0.0 ! ! R6 R(2,4) 2.4827 -DE/DX = 0.0 ! ! R7 R(2,6) 2.1072 -DE/DX = 0.0 ! ! R8 R(2,8) 2.1072 -DE/DX = 0.0 ! ! A1 A(3,1,4) 92.0426 -DE/DX = 0.0 ! ! A2 A(3,1,5) 109.9894 -DE/DX = 0.0 ! ! A3 A(3,1,7) 109.9904 -DE/DX = 0.0 ! ! A4 A(4,1,5) 109.9282 -DE/DX = 0.0 ! ! A5 A(4,1,7) 109.924 -DE/DX = 0.0 ! ! A6 A(5,1,7) 121.1143 -DE/DX = 0.0 ! ! A7 A(3,2,4) 92.0743 -DE/DX = 0.0 ! ! A8 A(3,2,6) 109.9357 -DE/DX = 0.0 ! ! A9 A(3,2,8) 109.9309 -DE/DX = 0.0 ! ! A10 A(4,2,6) 109.9871 -DE/DX = 0.0 ! ! A11 A(4,2,8) 109.9912 -DE/DX = 0.0 ! ! A12 A(6,2,8) 121.0856 -DE/DX = 0.0 ! ! A13 A(1,3,2) 87.9478 -DE/DX = 0.0 ! ! A14 A(1,4,2) 87.9354 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) 0.0042 -DE/DX = 0.0 ! ! D2 D(5,1,3,2) 112.0839 -DE/DX = 0.0 ! ! D3 D(7,1,3,2) -112.0712 -DE/DX = 0.0 ! ! D4 D(3,1,4,2) -0.0042 -DE/DX = 0.0 ! ! D5 D(5,1,4,2) -112.1386 -DE/DX = 0.0 ! ! D6 D(7,1,4,2) 112.1306 -DE/DX = 0.0 ! ! D7 D(4,2,3,1) -0.0042 -DE/DX = 0.0 ! ! D8 D(6,2,3,1) 112.1421 -DE/DX = 0.0 ! ! D9 D(8,2,3,1) -112.154 -DE/DX = 0.0 ! ! D10 D(3,2,4,1) 0.0042 -DE/DX = 0.0 ! ! D11 D(6,2,4,1) -112.0962 -DE/DX = 0.0 ! ! D12 D(8,2,4,1) 112.1001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.724812 0.000087 -0.000664 2 13 0 -1.723911 0.000075 0.000273 3 35 0 0.000551 -0.004964 -1.787447 4 35 0 -0.000607 0.004946 1.787443 5 17 0 2.760683 -1.834735 0.005874 6 17 0 -2.760094 1.834899 -0.006141 7 17 0 2.760399 1.835081 -0.004174 8 17 0 -2.760255 -1.834667 0.003817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.448723 0.000000 3 Br 2.483081 2.483896 0.000000 4 Br 2.484838 2.482695 3.574904 0.000000 5 Cl 2.107046 4.845424 3.765951 3.766050 0.000000 6 Cl 4.845714 2.107201 3.765542 3.765693 6.629128 7 Cl 2.107049 4.845234 3.765977 3.765957 3.669829 8 Cl 4.845840 2.107203 3.765434 3.765788 5.520938 6 7 8 6 Cl 0.000000 7 Cl 5.520493 0.000000 8 Cl 3.669580 6.629082 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 1.724676 0.000012 -0.001010 2 13 0 -1.724046 0.000013 0.000812 3 35 0 -0.000043 -0.003661 -1.787354 4 35 0 -0.000284 0.003505 1.787543 5 17 0 2.760540 -1.834819 0.003854 6 17 0 -2.760223 1.834846 -0.003928 7 17 0 2.760270 1.835003 -0.003377 8 17 0 -2.760397 -1.834728 0.003213 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5182302 0.2977788 0.2920368 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -56.16745 -56.16736 -4.25846 -4.25838 -2.81209 Alpha occ. eigenvalues -- -2.81201 -2.81155 -2.81146 -2.80997 -2.80989 Alpha occ. eigenvalues -- -0.86078 -0.84228 -0.83335 -0.83272 -0.83079 Alpha occ. eigenvalues -- -0.83062 -0.49734 -0.48959 -0.43883 -0.42905 Alpha occ. eigenvalues -- -0.42057 -0.40781 -0.40654 -0.38836 -0.37749 Alpha occ. eigenvalues -- -0.37537 -0.36304 -0.36207 -0.35984 -0.35343 Alpha occ. eigenvalues -- -0.35219 -0.34686 -0.34348 -0.34017 Alpha virt. eigenvalues -- -0.07821 -0.07194 -0.03380 0.01395 0.01409 Alpha virt. eigenvalues -- 0.02454 0.02623 0.04414 0.09163 0.11481 Alpha virt. eigenvalues -- 0.14304 0.14546 0.16913 0.17982 0.19298 Alpha virt. eigenvalues -- 0.21625 0.33104 0.36665 0.37956 0.43343 Alpha virt. eigenvalues -- 0.44401 0.44642 0.45154 0.47222 0.48044 Alpha virt. eigenvalues -- 0.48244 0.51754 0.52532 0.56398 0.59033 Alpha virt. eigenvalues -- 0.60481 0.64120 0.68810 0.70572 0.71760 Alpha virt. eigenvalues -- 0.72293 0.72806 0.73474 0.76536 0.77236 Alpha virt. eigenvalues -- 0.79416 0.80556 0.80804 0.90261 7.96973 Alpha virt. eigenvalues -- 8.22323 9.28348 9.31327 19.00898 19.75544 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -56.16745 -56.16736 -4.25846 -4.25838 -2.81209 1 1 Al 1S 0.99664 -0.03394 -0.26226 0.00806 0.00001 2 2S 0.01095 -0.00038 1.02619 -0.03156 -0.00003 3 2PX 0.00000 -0.00002 -0.00429 0.00017 -0.00617 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00193 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.99247 6 3S -0.00387 -0.00004 0.02783 -0.00070 0.00000 7 3PX -0.00019 0.00017 0.00002 -0.00055 -0.00020 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00006 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.03117 10 4S 0.00072 0.00019 -0.00915 0.00233 -0.00002 11 4PX -0.00013 -0.00003 0.00203 -0.00144 0.00006 12 4PY 0.00000 0.00000 0.00000 0.00000 -0.00001 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00775 14 5D 0 0.00023 0.00003 -0.00095 -0.00011 0.00001 15 5D+1 0.00000 0.00000 0.00000 0.00000 -0.00221 16 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 5D+2 0.00015 -0.00006 -0.00053 0.00015 0.00001 18 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 Al 1S 0.03394 0.99664 -0.00805 -0.26226 0.00000 20 2S 0.00036 0.01095 0.03147 1.02620 0.00000 21 2PX 0.00002 0.00000 0.00009 0.00429 -0.00005 22 2PY 0.00000 0.00000 0.00000 0.00000 0.00001 23 2PZ 0.00000 0.00000 0.00000 0.00000 0.00496 24 3S -0.00031 -0.00386 0.00100 0.02782 0.00000 25 3PX -0.00016 0.00020 0.00055 -0.00005 0.00000 26 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PZ 0.00000 0.00000 0.00000 0.00000 0.00047 28 4S 0.00024 0.00071 0.00177 -0.00927 0.00002 29 4PX 0.00003 0.00013 0.00132 -0.00212 0.00001 30 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00089 32 5D 0 0.00005 0.00023 -0.00017 -0.00094 0.00000 33 5D+1 0.00000 0.00000 0.00000 0.00000 0.00023 34 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 5D+2 -0.00005 0.00016 0.00012 -0.00053 0.00000 36 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 3 Br 1S -0.00006 -0.00006 -0.00005 -0.00005 0.00003 38 2S 0.00018 0.00017 -0.00029 -0.00027 0.00043 39 3PX -0.00003 0.00004 -0.00013 0.00014 -0.00004 40 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 3PZ -0.00005 -0.00005 0.00020 0.00019 -0.00015 42 4PX 0.00029 -0.00031 -0.00033 0.00035 0.00192 43 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4PZ 0.00035 0.00032 -0.00151 -0.00142 0.00207 45 4 Br 1S -0.00006 -0.00006 -0.00005 -0.00005 -0.00003 46 2S 0.00018 0.00017 -0.00029 -0.00027 -0.00043 47 3PX -0.00003 0.00004 -0.00013 0.00014 0.00003 48 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PZ 0.00005 0.00005 -0.00020 -0.00019 -0.00015 50 4PX 0.00029 -0.00031 -0.00033 0.00035 -0.00191 51 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 4PZ -0.00035 -0.00032 0.00151 0.00142 0.00210 53 5 Cl 1S -0.00021 0.00006 0.00026 -0.00005 0.00000 54 2S 0.00076 -0.00015 -0.00163 0.00009 0.00001 55 3PX -0.00002 -0.00002 -0.00001 0.00000 0.00000 56 3PY -0.00002 0.00001 0.00034 -0.00004 0.00000 57 3PZ 0.00000 0.00000 0.00000 0.00000 0.00013 58 4PX -0.00029 0.00006 0.00083 0.00007 -0.00001 59 4PY 0.00065 -0.00006 -0.00239 0.00015 0.00001 60 4PZ 0.00000 0.00000 0.00001 0.00000 -0.00054 61 6 Cl 1S 0.00005 -0.00021 -0.00004 0.00026 0.00000 62 2S -0.00010 0.00077 -0.00001 -0.00163 0.00000 63 3PX 0.00002 0.00002 0.00000 0.00001 0.00000 64 3PY -0.00001 0.00002 0.00001 -0.00034 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00009 66 4PX -0.00004 0.00030 -0.00013 -0.00083 0.00000 67 4PY 0.00001 -0.00065 0.00000 0.00240 0.00000 68 4PZ 0.00000 0.00000 0.00000 -0.00001 0.00028 69 7 Cl 1S -0.00021 0.00006 0.00026 -0.00005 0.00000 70 2S 0.00076 -0.00015 -0.00163 0.00009 0.00001 71 3PX -0.00002 -0.00002 -0.00001 0.00000 0.00000 72 3PY 0.00002 -0.00001 -0.00034 0.00004 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.00000 0.00013 74 4PX -0.00029 0.00006 0.00083 0.00007 -0.00001 75 4PY -0.00065 0.00006 0.00239 -0.00015 -0.00001 76 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00054 77 8 Cl 1S 0.00005 -0.00021 -0.00004 0.00026 0.00000 78 2S -0.00010 0.00077 -0.00001 -0.00163 0.00000 79 3PX 0.00002 0.00002 0.00000 0.00001 0.00000 80 3PY 0.00001 -0.00002 -0.00001 0.00034 0.00000 81 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00009 82 4PX -0.00004 0.00030 -0.00013 -0.00083 0.00000 83 4PY -0.00001 0.00065 0.00000 -0.00240 0.00000 84 4PZ 0.00000 0.00000 0.00000 0.00000 0.00028 6 7 8 9 10 O O O O O Eigenvalues -- -2.81201 -2.81155 -2.81146 -2.80997 -2.80989 1 1 Al 1S 0.00000 -0.00114 0.00005 0.00000 0.00000 2 2S 0.00000 0.00452 -0.00007 0.00000 0.00000 3 2PX 0.00001 0.99141 -0.03369 -0.00005 0.00000 4 2PY -0.00001 0.00007 0.00000 0.99051 0.04837 5 2PZ -0.00500 0.00617 -0.00019 -0.00193 -0.00009 6 3S -0.00001 -0.00020 0.00084 0.00000 0.00000 7 3PX 0.00001 0.03398 -0.00176 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.03632 0.00148 9 3PZ 0.00016 0.00020 0.00000 -0.00007 0.00000 10 4S -0.00002 0.00291 0.00217 0.00000 0.00000 11 4PX 0.00001 -0.00959 -0.00032 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.00766 0.00146 13 4PZ -0.00081 -0.00005 0.00000 0.00001 0.00000 14 5D 0 0.00000 -0.00140 0.00023 0.00000 0.00000 15 5D+1 -0.00021 -0.00002 0.00000 -0.00001 0.00000 16 5D-1 0.00000 -0.00001 0.00000 0.00000 0.00000 17 5D+2 0.00000 -0.00269 -0.00020 0.00000 0.00000 18 5D-2 0.00000 0.00000 0.00000 0.00313 0.00015 19 2 Al 1S -0.00001 0.00003 0.00114 0.00000 0.00000 20 2S 0.00003 -0.00024 -0.00451 0.00000 0.00000 21 2PX -0.00660 0.03363 0.99140 0.00000 0.00004 22 2PY 0.00190 0.00000 -0.00002 -0.04831 0.99051 23 2PZ 0.99246 0.00025 0.00659 0.00009 -0.00189 24 3S 0.00000 -0.00082 0.00026 0.00000 0.00000 25 3PX -0.00022 0.00055 0.03403 0.00000 0.00000 26 3PY 0.00006 0.00000 0.00000 -0.00206 0.03629 27 3PZ 0.03117 0.00001 0.00021 0.00000 -0.00007 28 4S 0.00002 -0.00236 -0.00276 0.00000 0.00000 29 4PX 0.00007 -0.00097 -0.00955 0.00000 0.00000 30 4PY -0.00001 0.00000 0.00000 0.00220 -0.00749 31 4PZ -0.00774 -0.00001 -0.00005 0.00000 0.00001 32 5D 0 -0.00001 -0.00014 0.00141 0.00000 0.00000 33 5D+1 0.00222 0.00000 0.00002 0.00000 0.00001 34 5D-1 0.00000 0.00000 0.00001 0.00000 0.00000 35 5D+2 -0.00002 0.00038 0.00267 0.00000 0.00000 36 5D-2 0.00000 0.00000 0.00000 0.00015 -0.00313 37 3 Br 1S 0.00003 0.00004 -0.00004 0.00000 0.00000 38 2S 0.00043 0.00053 -0.00056 0.00000 0.00000 39 3PX 0.00003 0.00049 0.00046 0.00000 0.00000 40 3PY 0.00000 0.00000 0.00000 0.00024 0.00026 41 3PZ -0.00015 -0.00010 0.00010 0.00000 0.00000 42 4PX -0.00194 0.00031 0.00026 0.00000 0.00000 43 4PY 0.00000 0.00000 0.00000 -0.00096 -0.00106 44 4PZ 0.00208 0.00216 -0.00228 0.00000 0.00000 45 4 Br 1S -0.00002 0.00004 -0.00004 0.00000 0.00000 46 2S -0.00043 0.00052 -0.00057 0.00000 0.00000 47 3PX -0.00004 0.00049 0.00046 0.00000 0.00000 48 3PY 0.00000 0.00000 0.00000 0.00024 0.00026 49 3PZ -0.00015 0.00010 -0.00010 0.00000 0.00000 50 4PX 0.00194 0.00028 0.00029 0.00000 0.00000 51 4PY 0.00000 0.00000 0.00000 -0.00096 -0.00106 52 4PZ 0.00205 -0.00213 0.00231 0.00000 0.00000 53 5 Cl 1S 0.00000 0.00071 -0.00009 -0.00122 -0.00010 54 2S 0.00000 -0.00220 0.00002 0.00377 0.00079 55 3PX 0.00000 -0.00039 0.00018 0.00086 -0.00004 56 3PY 0.00000 0.00077 -0.00002 -0.00123 -0.00002 57 3PZ -0.00009 0.00000 0.00000 0.00000 0.00000 58 4PX 0.00000 0.00117 -0.00034 -0.00281 -0.00002 59 4PY 0.00000 -0.00253 0.00000 0.00392 0.00011 60 4PZ 0.00028 0.00000 0.00000 -0.00001 0.00000 61 6 Cl 1S 0.00000 0.00004 -0.00071 -0.00002 0.00122 62 2S -0.00001 0.00013 0.00220 -0.00042 -0.00383 63 3PX 0.00000 0.00015 -0.00040 -0.00012 0.00086 64 3PY 0.00000 0.00003 0.00077 0.00010 -0.00123 65 3PZ 0.00013 0.00000 0.00000 0.00000 0.00000 66 4PX -0.00001 -0.00026 0.00119 0.00026 -0.00280 67 4PY 0.00001 -0.00017 -0.00253 -0.00027 0.00391 68 4PZ -0.00055 0.00000 0.00000 0.00000 -0.00001 69 7 Cl 1S 0.00000 0.00071 -0.00009 0.00122 0.00010 70 2S 0.00000 -0.00220 0.00002 -0.00377 -0.00079 71 3PX 0.00000 -0.00039 0.00018 -0.00086 0.00004 72 3PY 0.00000 -0.00077 0.00002 -0.00123 -0.00002 73 3PZ -0.00009 0.00000 0.00000 0.00000 0.00000 74 4PX 0.00000 0.00117 -0.00034 0.00281 0.00002 75 4PY 0.00000 0.00253 0.00000 0.00392 0.00011 76 4PZ 0.00028 -0.00001 0.00000 0.00000 0.00000 77 8 Cl 1S 0.00000 0.00004 -0.00071 0.00002 -0.00122 78 2S -0.00001 0.00013 0.00220 0.00042 0.00383 79 3PX 0.00000 0.00015 -0.00040 0.00012 -0.00086 80 3PY 0.00000 -0.00003 -0.00077 0.00010 -0.00123 81 3PZ 0.00013 0.00000 0.00000 0.00000 0.00000 82 4PX -0.00001 -0.00026 0.00119 -0.00026 0.00280 83 4PY -0.00001 0.00017 0.00253 -0.00027 0.00391 84 4PZ -0.00055 0.00000 -0.00001 0.00000 0.00000 11 12 13 14 15 O O O O O Eigenvalues -- -0.86078 -0.84228 -0.83335 -0.83272 -0.83079 1 1 Al 1S 0.01400 0.01252 -0.00499 -0.00012 0.00000 2 2S -0.06629 -0.05869 0.02458 0.00059 -0.00001 3 2PX 0.01125 -0.02408 0.03733 0.00088 -0.00001 4 2PY 0.00000 0.00000 -0.00001 -0.00007 -0.05951 5 2PZ 0.00005 -0.00001 0.00074 -0.02707 0.00013 6 3S 0.13059 0.12296 -0.04513 -0.00108 0.00002 7 3PX -0.02321 0.04187 -0.06983 -0.00166 0.00001 8 3PY 0.00000 0.00000 0.00003 0.00012 0.11414 9 3PZ -0.00007 0.00002 -0.00127 0.04669 -0.00024 10 4S -0.01211 -0.03241 0.00481 0.00017 0.00000 11 4PX 0.00680 0.00472 0.01499 0.00033 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.00002 -0.01512 13 4PZ 0.00000 -0.00001 0.00020 -0.00729 0.00003 14 5D 0 -0.00764 -0.02005 0.01989 0.00047 -0.00001 15 5D+1 0.00007 0.00004 0.00055 -0.02124 -0.00007 16 5D-1 -0.00002 -0.00011 0.00012 0.00000 0.00005 17 5D+2 0.00116 -0.01950 0.02421 0.00057 -0.00001 18 5D-2 0.00000 -0.00001 0.00002 -0.00003 0.04042 19 2 Al 1S 0.01397 -0.01250 -0.00512 -0.00011 0.00000 20 2S -0.06617 0.05859 0.02516 0.00055 0.00000 21 2PX -0.01134 -0.02366 -0.03761 -0.00103 0.00001 22 2PY 0.00000 0.00000 0.00001 -0.00008 -0.02857 23 2PZ 0.00001 -0.00001 0.00064 -0.02712 0.00006 24 3S 0.13032 -0.12279 -0.04636 -0.00101 0.00000 25 3PX 0.02336 0.04106 0.07030 0.00192 -0.00001 26 3PY 0.00000 0.00000 -0.00001 0.00013 0.05433 27 3PZ -0.00003 0.00002 -0.00111 0.04676 -0.00012 28 4S -0.01206 0.03238 0.00509 0.00007 0.00000 29 4PX -0.00682 0.00489 -0.01497 -0.00043 0.00000 30 4PY 0.00000 0.00000 0.00000 -0.00002 -0.00358 31 4PZ 0.00002 -0.00001 0.00017 -0.00730 0.00001 32 5D 0 -0.00757 0.01985 0.02010 0.00052 0.00000 33 5D+1 0.00002 -0.00003 -0.00054 0.02127 0.00003 34 5D-1 -0.00002 0.00010 0.00012 0.00000 -0.00002 35 5D+2 0.00124 0.01921 0.02441 0.00066 -0.00001 36 5D-2 0.00000 0.00000 0.00000 0.00003 -0.01927 37 3 Br 1S 0.15623 -0.00064 0.11400 -0.19677 0.00004 38 2S 0.41323 -0.00169 0.30316 -0.52337 0.00011 39 3PX 0.00006 0.00890 0.00008 -0.00005 0.00000 40 3PY 0.00011 0.00000 0.00006 -0.00009 0.00431 41 3PZ 0.05197 -0.00019 0.02998 -0.04556 0.00000 42 4PX 0.00002 0.01287 0.00007 -0.00003 0.00000 43 4PY 0.00006 0.00000 0.00003 -0.00005 0.00091 44 4PZ 0.02881 -0.00010 0.01504 -0.02581 0.00000 45 4 Br 1S 0.15584 -0.00094 0.10389 0.20260 -0.00009 46 2S 0.41219 -0.00251 0.27625 0.53887 -0.00024 47 3PX -0.00006 0.00889 0.00002 -0.00008 0.00000 48 3PY -0.00010 0.00000 -0.00005 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0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 0.00000 0.00000 0.00000 71 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 8 Cl 1S 0.00000 0.00002 0.00000 0.00000 0.00000 78 2S 0.00002 0.00018 0.00000 -0.00008 0.00000 79 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PY 0.00000 -0.00008 0.00000 0.00000 0.00000 81 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 4PX 0.00000 0.00000 -0.00001 0.00000 0.00000 83 4PY -0.00009 -0.00107 0.00000 -0.00062 0.00000 84 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 66 67 68 69 70 66 4PX 0.48706 67 4PY 0.00000 0.35523 68 4PZ 0.00000 0.00000 0.57040 69 7 Cl 1S 0.00000 0.00000 0.00000 0.72345 70 2S 0.00000 0.00000 0.00000 0.43199 0.37468 71 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 4PX 0.00001 0.00000 0.00000 0.00000 0.00000 75 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 8 Cl 1S 0.00000 -0.00009 0.00000 0.00000 0.00000 78 2S 0.00000 -0.00107 0.00000 0.00000 0.00000 79 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 80 3PY 0.00000 -0.00062 0.00000 0.00000 0.00000 81 3PZ 0.00000 0.00000 -0.00003 0.00000 0.00000 82 4PX -0.00028 0.00000 0.00000 0.00000 0.00000 83 4PY 0.00000 -0.00657 0.00000 0.00000 0.00000 84 4PZ 0.00000 0.00000 -0.00075 0.00000 0.00000 71 72 73 74 75 71 3PX 0.52058 72 3PY 0.00000 0.47972 73 3PZ 0.00000 0.00000 0.53624 74 4PX 0.31934 0.00000 0.00000 0.48707 75 4PY 0.00000 0.26037 0.00000 0.00000 0.35507 76 4PZ 0.00000 0.00000 0.35240 0.00000 0.00000 77 8 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 81 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 4PZ 0.57035 77 8 Cl 1S 0.00000 0.72345 78 2S 0.00000 0.43199 0.37467 79 3PX 0.00000 0.00000 0.00000 0.52054 80 3PY 0.00000 0.00000 0.00000 0.00000 0.47975 81 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 4PX 0.00000 0.00000 0.00000 0.31931 0.00000 83 4PY 0.00000 0.00000 0.00000 0.00000 0.26044 84 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 81 3PZ 0.53623 82 4PX 0.00000 0.48703 83 4PY 0.00000 0.00000 0.35525 84 4PZ 0.35241 0.00000 0.00000 0.57040 Gross orbital populations: 1 1 1 Al 1S 1.99972 2 2S 1.99563 3 2PX 1.98727 4 2PY 1.98815 5 2PZ 1.98717 6 3S 0.85531 7 3PX 0.42538 8 3PY 0.51809 9 3PZ 0.34883 10 4S -0.05143 11 4PX 0.07630 12 4PY 0.02458 13 4PZ 0.06313 14 5D 0 0.04251 15 5D+1 0.07330 16 5D-1 0.04877 17 5D+2 0.08702 18 5D-2 0.09695 19 2 Al 1S 1.99972 20 2S 1.99563 21 2PX 1.98727 22 2PY 1.98815 23 2PZ 1.98717 24 3S 0.85531 25 3PX 0.42551 26 3PY 0.51799 27 3PZ 0.34901 28 4S -0.05152 29 4PX 0.07628 30 4PY 0.02463 31 4PZ 0.06310 32 5D 0 0.04255 33 5D+1 0.07338 34 5D-1 0.04876 35 5D+2 0.08700 36 5D-2 0.09696 37 3 Br 1S 0.48304 38 2S 1.48866 39 3PX 0.88770 40 3PY 1.01386 41 3PZ 0.90899 42 4PX 0.68747 43 4PY 0.91005 44 4PZ 0.73242 45 4 Br 1S 0.48304 46 2S 1.48868 47 3PX 0.88768 48 3PY 1.01384 49 3PZ 0.90894 50 4PX 0.68762 51 4PY 0.91010 52 4PZ 0.73249 53 5 Cl 1S 1.16588 54 2S 0.77379 55 3PX 0.88259 56 3PY 0.82693 57 3PZ 0.90665 58 4PX 0.88570 59 4PY 0.74430 60 4PZ 0.97452 61 6 Cl 1S 1.16588 62 2S 0.77381 63 3PX 0.88256 64 3PY 0.82694 65 3PZ 0.90664 66 4PX 0.88573 67 4PY 0.74444 68 4PZ 0.97457 69 7 Cl 1S 1.16588 70 2S 0.77379 71 3PX 0.88260 72 3PY 0.82691 73 3PZ 0.90665 74 4PX 0.88574 75 4PY 0.74426 76 4PZ 0.97452 77 8 Cl 1S 1.16588 78 2S 0.77381 79 3PX 0.88255 80 3PY 0.82695 81 3PZ 0.90664 82 4PX 0.88570 83 4PY 0.74446 84 4PZ 0.97457 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.338587 -0.047259 0.212103 0.211488 0.429225 -0.003338 2 Al -0.047259 11.338579 0.211644 0.212196 -0.003336 0.429200 3 Br 0.212103 0.211644 6.794745 -0.046809 -0.014867 -0.014880 4 Br 0.211488 0.212196 -0.046809 6.794994 -0.014866 -0.014877 5 Cl 0.429225 -0.003336 -0.014867 -0.014866 6.775346 0.000000 6 Cl -0.003338 0.429200 -0.014880 -0.014877 0.000000 6.775624 7 Cl 0.429223 -0.003336 -0.014866 -0.014870 -0.011154 0.000006 8 Cl -0.003338 0.429201 -0.014884 -0.014873 0.000006 -0.011168 7 8 1 Al 0.429223 -0.003338 2 Al -0.003336 0.429201 3 Br -0.014866 -0.014884 4 Br -0.014870 -0.014873 5 Cl -0.011154 0.000006 6 Cl 0.000006 -0.011168 7 Cl 6.775356 0.000000 8 Cl 0.000000 6.775625 Mulliken charges: 1 1 Al 0.433309 2 Al 0.433111 3 Br -0.112186 4 Br -0.112384 5 Cl -0.160354 6 Cl -0.160568 7 Cl -0.160359 8 Cl -0.160569 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.433309 2 Al 0.433111 3 Br -0.112186 4 Br -0.112384 5 Cl -0.160354 6 Cl -0.160568 7 Cl -0.160359 8 Cl -0.160569 Electronic spatial extent (au): = 1781.3080 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0075 Y= -0.0002 Z= -0.0017 Tot= 0.0077 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.7725 YY= -114.9566 ZZ= -100.4753 XY= -0.0002 XZ= -0.0134 YZ= 0.0283 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.0377 YY= -4.2218 ZZ= 10.2595 XY= -0.0002 XZ= -0.0134 YZ= 0.0283 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0501 YYY= -0.0071 ZZZ= -0.0024 XYY= 0.0137 XXY= 0.0002 XXZ= 0.0009 XZZ= 0.0030 YZZ= -0.0016 YYZ= 0.0019 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2917.8273 YYYY= -1126.6311 ZZZZ= -701.8719 XXXY= 0.0001 XXXZ= -0.0702 YYYX= -0.0016 YYYZ= 0.3903 ZZZX= 0.0048 ZZZY= 0.4159 XXYY= -722.7455 XXZZ= -557.0981 YYZZ= -306.8594 XXYZ= 0.3208 YYXZ= 0.0122 ZZXY= -0.0001 N-N= 3.283398396218D+02 E-N=-1.983465070262D+03 KE= 5.148245927168D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -56.167453 79.224675 2 O -56.167362 79.224726 3 O -4.258464 10.837471 4 O -4.258378 10.837549 5 O -2.812093 9.814381 6 O -2.812007 9.814365 7 O -2.811547 9.805779 8 O -2.811461 9.805840 9 O -2.809975 9.800277 10 O -2.809888 9.800402 11 O -0.860780 0.494246 12 O -0.842285 0.585337 13 O -0.833354 0.557508 14 O -0.832721 0.484759 15 O -0.830789 0.586907 16 O -0.830615 0.588228 17 O -0.497336 0.926878 18 O -0.489590 0.859188 19 O -0.438834 0.706005 20 O -0.429045 0.885732 21 O -0.420567 0.843284 22 O -0.407810 0.878521 23 O -0.406537 0.993315 24 O -0.388355 0.768521 25 O -0.377494 0.679736 26 O -0.375375 0.784761 27 O -0.363039 0.823306 28 O -0.362069 0.803969 29 O -0.359839 0.838208 30 O -0.353434 0.867467 31 O -0.352190 0.857384 32 O -0.346861 0.888119 33 O -0.343475 0.860659 34 O -0.340168 0.884789 35 V -0.078213 1.301467 36 V -0.071945 1.671196 37 V -0.033797 1.020740 38 V 0.013946 0.859622 39 V 0.014094 0.924131 40 V 0.024539 0.747989 41 V 0.026231 1.213606 42 V 0.044138 0.839347 43 V 0.091629 0.912013 44 V 0.114809 0.883875 45 V 0.143037 1.284741 46 V 0.145465 1.062482 47 V 0.169130 1.412071 48 V 0.179818 1.278046 49 V 0.192985 1.330126 50 V 0.216252 0.715622 51 V 0.331036 1.215789 52 V 0.366651 1.262384 53 V 0.379564 1.256893 54 V 0.433428 1.188180 55 V 0.444009 1.234725 56 V 0.446415 1.238697 57 V 0.451545 1.199075 58 V 0.472223 1.362694 59 V 0.480445 1.419906 60 V 0.482442 1.360511 61 V 0.517540 1.214088 62 V 0.525317 1.328927 63 V 0.563979 1.395179 64 V 0.590330 1.327727 65 V 0.604813 1.339085 66 V 0.641204 1.380837 67 V 0.688099 1.608899 68 V 0.705722 1.629456 69 V 0.717604 1.659936 70 V 0.722935 1.723527 71 V 0.728057 1.680643 72 V 0.734744 1.761348 73 V 0.765361 1.857351 74 V 0.772365 1.836162 75 V 0.794160 1.692363 76 V 0.805564 1.740695 77 V 0.808038 1.694503 78 V 0.902611 1.749002 79 V 7.969727 2.870577 80 V 8.223229 2.960075 81 V 9.283481 3.151280 82 V 9.313266 3.222306 83 V 19.008977 4.368448 84 V 19.755436 4.447789 Total kinetic energy from orbitals= 5.148245927168D+02 ******************************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: TRANS FREQ Storage needed: 21588 in NPA, 28558 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 -55.51940 2 Al 1 S Cor( 2S) 1.99964 -4.87433 3 Al 1 S Val( 3S) 0.66224 -0.23606 4 Al 1 S Ryd( 4S) 0.00163 0.23259 5 Al 1 px Cor( 2p) 1.99993 -2.80876 6 Al 1 px Val( 3p) 0.33964 -0.02498 7 Al 1 px Ryd( 4p) 0.00645 0.22494 8 Al 1 py Cor( 2p) 1.99996 -2.80567 9 Al 1 py Val( 3p) 0.33347 0.05110 10 Al 1 py Ryd( 4p) 0.00929 0.23479 11 Al 1 pz Cor( 2p) 1.99993 -2.81035 12 Al 1 pz Val( 3p) 0.33541 -0.06437 13 Al 1 pz Ryd( 4p) 0.00670 0.17807 14 Al 1 dxy Ryd( 3d) 0.01472 0.60039 15 Al 1 dxz Ryd( 3d) 0.01215 0.52592 16 Al 1 dyz Ryd( 3d) 0.00925 0.40856 17 Al 1 dx2y2 Ryd( 3d) 0.01532 0.48892 18 Al 1 dz2 Ryd( 3d) 0.00584 0.51161 19 Al 2 S Cor( 1S) 2.00000 -55.51939 20 Al 2 S Cor( 2S) 1.99964 -4.87416 21 Al 2 S Val( 3S) 0.66222 -0.23597 22 Al 2 S Ryd( 4S) 0.00163 0.23270 23 Al 2 px Cor( 2p) 1.99993 -2.80867 24 Al 2 px Val( 3p) 0.33970 -0.02485 25 Al 2 px Ryd( 4p) 0.00646 0.22506 26 Al 2 py Cor( 2p) 1.99996 -2.80559 27 Al 2 py Val( 3p) 0.33356 0.05102 28 Al 2 py Ryd( 4p) 0.00929 0.23483 29 Al 2 pz Cor( 2p) 1.99993 -2.81026 30 Al 2 pz Val( 3p) 0.33547 -0.06421 31 Al 2 pz Ryd( 4p) 0.00672 0.17816 32 Al 2 dxy Ryd( 3d) 0.01472 0.60052 33 Al 2 dxz Ryd( 3d) 0.01216 0.52603 34 Al 2 dyz Ryd( 3d) 0.00925 0.40862 35 Al 2 dx2y2 Ryd( 3d) 0.01532 0.48888 36 Al 2 dz2 Ryd( 3d) 0.00584 0.51167 37 Br 3 S Val( 4S) 1.86643 -0.76090 38 Br 3 S Ryd( 5S) 0.00022 18.99813 39 Br 3 px Val( 4p) 1.70592 -0.37556 40 Br 3 px Ryd( 5p) 0.00015 0.70226 41 Br 3 py Val( 4p) 1.94602 -0.36127 42 Br 3 py Ryd( 5p) 0.00026 0.56292 43 Br 3 pz Val( 4p) 1.79027 -0.38262 44 Br 3 pz Ryd( 5p) 0.00020 0.59455 45 Br 4 S Val( 4S) 1.86649 -0.76088 46 Br 4 S Ryd( 5S) 0.00022 18.99770 47 Br 4 px Val( 4p) 1.70596 -0.37551 48 Br 4 px Ryd( 5p) 0.00015 0.70228 49 Br 4 py Val( 4p) 1.94604 -0.36123 50 Br 4 py Ryd( 5p) 0.00026 0.56293 51 Br 4 pz Val( 4p) 1.79024 -0.38256 52 Br 4 pz Ryd( 5p) 0.00020 0.59459 53 Cl 5 S Val( 3S) 1.88692 -0.75762 54 Cl 5 S Ryd( 4S) 0.00036 8.14712 55 Cl 5 px Val( 3p) 1.87597 -0.34831 56 Cl 5 px Ryd( 4p) 0.00025 0.86172 57 Cl 5 py Val( 3p) 1.78615 -0.36468 58 Cl 5 py Ryd( 4p) 0.00060 0.88352 59 Cl 5 pz Val( 3p) 1.91884 -0.34278 60 Cl 5 pz Ryd( 4p) 0.00026 0.73049 61 Cl 6 S Val( 3S) 1.88693 -0.75752 62 Cl 6 S Ryd( 4S) 0.00036 8.14706 63 Cl 6 px Val( 3p) 1.87596 -0.34822 64 Cl 6 px Ryd( 4p) 0.00025 0.86178 65 Cl 6 py Val( 3p) 1.78619 -0.36457 66 Cl 6 py Ryd( 4p) 0.00060 0.88362 67 Cl 6 pz Val( 3p) 1.91887 -0.34269 68 Cl 6 pz Ryd( 4p) 0.00026 0.73058 69 Cl 7 S Val( 3S) 1.88692 -0.75762 70 Cl 7 S Ryd( 4S) 0.00036 8.14724 71 Cl 7 px Val( 3p) 1.87599 -0.34830 72 Cl 7 px Ryd( 4p) 0.00025 0.86170 73 Cl 7 py Val( 3p) 1.78612 -0.36469 74 Cl 7 py Ryd( 4p) 0.00060 0.88355 75 Cl 7 pz Val( 3p) 1.91884 -0.34278 76 Cl 7 pz Ryd( 4p) 0.00026 0.73049 77 Cl 8 S Val( 3S) 1.88693 -0.75752 78 Cl 8 S Ryd( 4S) 0.00036 8.14700 79 Cl 8 px Val( 3p) 1.87595 -0.34822 80 Cl 8 px Ryd( 4p) 0.00025 0.86180 81 Cl 8 py Val( 3p) 1.78620 -0.36457 82 Cl 8 py Ryd( 4p) 0.00060 0.88360 83 Cl 8 pz Val( 3p) 1.91888 -0.34269 84 Cl 8 pz Ryd( 4p) 0.00026 0.73058 [ 96 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Al 1 1.24843 9.99947 1.67076 0.08134 11.75157 Al 2 1.24820 9.99947 1.67095 0.08137 11.75180 Br 3 -0.30948 28.00000 7.30864 0.00083 35.30948 Br 4 -0.30956 28.00000 7.30873 0.00083 35.30956 Cl 5 -0.46936 10.00000 7.46788 0.00148 17.46936 Cl 6 -0.46944 10.00000 7.46795 0.00148 17.46944 Cl 7 -0.46936 10.00000 7.46788 0.00148 17.46936 Cl 8 -0.46944 10.00000 7.46795 0.00148 17.46944 ======================================================================= * Total * 0.00000 115.99895 47.83074 0.17031 164.00000 Natural Population -------------------------------------------------------- Effective Core 96.00000 Core 19.99895 ( 99.9947% of 20) Valence 47.83074 ( 99.6474% of 48) Natural Minimal Basis 163.82969 ( 99.8962% of 164) Natural Rydberg Basis 0.17031 ( 0.1038% of 164) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.66)3p( 1.01)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( 1.87)4p( 5.44) Br 4 [core]4S( 1.87)4p( 5.44) Cl 5 [core]3S( 1.89)3p( 5.58) Cl 6 [core]3S( 1.89)3p( 5.58) Cl 7 [core]3S( 1.89)3p( 5.58) Cl 8 [core]3S( 1.89)3p( 5.58) 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) 1.90 162.87233 1.12767 10 8 0 16 0 4 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 96.00000 Core 19.99893 ( 99.995% of 20) Valence Lewis 46.87340 ( 97.653% of 48) ================== ============================ Total Lewis 162.87233 ( 99.312% of 164) ----------------------------------------------------- Valence non-Lewis 0.92785 ( 0.566% of 164) Rydberg non-Lewis 0.19982 ( 0.122% of 164) ================== ============================ Total non-Lewis 1.12767 ( 0.688% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.95993) BD ( 1)Al 1 -Br 3 ( 14.74%) 0.3839*Al 1 s( 19.94%)p 3.86( 76.95%)d 0.16( 3.11%) 0.0000 -0.0008 0.4461 0.0193 0.0002 -0.5391 -0.0232 0.0000 -0.0014 -0.0001 -0.0002 -0.6891 -0.0593 0.0003 0.1462 0.0004 0.0833 0.0530 ( 85.26%) 0.9234*Br 3 s( 18.70%)p 4.35( 81.30%) 0.4325 -0.0028 0.7073 -0.0016 0.0012 0.0000 0.5591 0.0057 2. (1.95989) BD ( 1)Al 1 -Br 4 ( 14.71%) 0.3835*Al 1 s( 19.89%)p 3.87( 77.00%)d 0.16( 3.11%) 0.0000 -0.0008 0.4456 0.0196 0.0002 -0.5390 -0.0231 0.0000 0.0013 0.0001 0.0002 0.6895 0.0592 -0.0003 -0.1461 0.0003 0.0831 0.0530 ( 85.29%) 0.9235*Br 4 s( 18.68%)p 4.35( 81.32%) 0.4322 -0.0028 0.7072 -0.0017 -0.0011 0.0000 -0.5595 -0.0056 3. (1.97352) BD ( 1)Al 1 -Cl 5 ( 17.37%) 0.4168*Al 1 s( 30.04%)p 2.23( 66.89%)d 0.10( 3.08%) 0.0000 0.0000 0.5479 -0.0123 0.0000 0.4304 0.0312 0.0000 -0.6928 -0.0523 0.0000 0.0016 0.0001 -0.1315 0.0003 -0.0006 -0.0889 -0.0747 ( 82.63%) 0.9090*Cl 5 s( 27.72%)p 2.61( 72.28%) 0.5265 0.0083 -0.4292 -0.0077 0.7336 0.0173 -0.0020 0.0000 4. (1.97352) BD ( 1)Al 1 -Cl 7 ( 17.37%) 0.4168*Al 1 s( 30.04%)p 2.23( 66.89%)d 0.10( 3.08%) 0.0000 0.0000 0.5479 -0.0123 0.0000 0.4303 0.0312 0.0000 0.6928 0.0523 0.0000 -0.0012 -0.0001 0.1315 -0.0002 -0.0003 -0.0890 -0.0747 ( 82.63%) 0.9090*Cl 7 s( 27.72%)p 2.61( 72.28%) 0.5265 0.0083 -0.4291 -0.0077 -0.7337 -0.0173 0.0009 0.0000 5. (1.95993) BD ( 1)Al 2 -Br 3 ( 14.72%) 0.3836*Al 2 s( 19.90%)p 3.87( 76.99%)d 0.16( 3.11%) 0.0000 0.0008 -0.4457 -0.0195 0.0002 -0.5390 -0.0231 0.0000 0.0014 0.0001 0.0002 0.6894 0.0593 0.0003 0.1462 -0.0004 -0.0832 -0.0531 ( 85.28%) 0.9235*Br 3 s( 18.71%)p 4.34( 81.29%) -0.4325 0.0028 0.7069 -0.0017 -0.0012 0.0000 -0.5596 -0.0056 6. (1.95997) BD ( 1)Al 2 -Br 4 ( 14.75%) 0.3840*Al 2 s( 19.94%)p 3.86( 76.94%)d 0.16( 3.11%) 0.0000 0.0008 -0.4462 -0.0193 0.0002 -0.5389 -0.0232 0.0000 -0.0013 -0.0001 -0.0002 -0.6892 -0.0593 -0.0003 -0.1462 -0.0003 -0.0832 -0.0531 ( 85.25%) 0.9233*Br 4 s( 18.72%)p 4.34( 81.28%) -0.4327 0.0029 0.7070 -0.0016 0.0011 0.0000 0.5594 0.0057 7. (1.97354) BD ( 1)Al 2 -Cl 6 ( 17.37%) 0.4168*Al 2 s( 30.03%)p 2.23( 66.90%)d 0.10( 3.08%) 0.0000 0.0000 0.5478 -0.0122 0.0000 -0.4304 -0.0312 0.0000 0.6928 0.0523 0.0000 -0.0016 -0.0001 -0.1315 0.0003 -0.0006 -0.0889 -0.0747 ( 82.63%) 0.9090*Cl 6 s( 27.72%)p 2.61( 72.28%) 0.5265 0.0083 0.4293 0.0077 -0.7336 -0.0173 0.0019 0.0000 8. (1.97354) BD ( 1)Al 2 -Cl 8 ( 17.37%) 0.4168*Al 2 s( 30.03%)p 2.23( 66.90%)d 0.10( 3.08%) 0.0000 0.0000 0.5478 -0.0122 0.0000 -0.4305 -0.0312 0.0000 -0.6928 -0.0523 0.0000 0.0011 0.0001 0.1315 -0.0002 -0.0003 -0.0889 -0.0747 ( 82.63%) 0.9090*Cl 8 s( 27.72%)p 2.61( 72.28%) 0.5265 0.0083 0.4294 0.0077 0.7335 0.0173 -0.0009 0.0000 9. (2.00000) CR ( 1)Al 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99964) CR ( 2)Al 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0007 0.0000 0.0000 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 11. (1.99994) CR ( 3)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 -1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99997) CR ( 4)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99993) 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. (1.99964) CR ( 2)Al 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0007 0.0000 0.0000 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 16. (1.99994) CR ( 3)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99997) CR ( 4)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99993) 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. (1.97820) LP ( 1)Br 3 s( 62.59%)p 0.60( 37.41%) 0.7911 0.0035 -0.0002 0.0000 -0.0012 0.0000 -0.6117 0.0008 20. (1.94603) LP ( 2)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0021 -0.0021 0.0000 21. (1.97822) LP ( 1)Br 4 s( 62.60%)p 0.60( 37.40%) 0.7912 0.0035 0.0003 0.0000 0.0012 0.0000 0.6115 -0.0008 22. (1.94605) LP ( 2)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0021 -0.0020 0.0000 23. (1.97942) LP ( 1)Cl 5 s( 72.22%)p 0.38( 27.78%) 0.8498 -0.0046 0.2399 0.0016 -0.4693 -0.0031 0.0012 0.0000 24. (1.92432) LP ( 2)Cl 5 s( 0.06%)p99.99( 99.94%) 0.0255 0.0000 0.8707 -0.0059 0.4911 -0.0032 0.0033 0.0000 25. (1.91899) LP ( 3)Cl 5 s( 0.00%)p 1.00(100.00%) -0.0001 0.0000 -0.0040 0.0000 0.0004 0.0000 1.0000 -0.0088 26. (1.97943) LP ( 1)Cl 6 s( 72.21%)p 0.38( 27.79%) 0.8498 -0.0046 -0.2399 -0.0016 0.4693 0.0031 -0.0012 0.0000 27. (1.92434) LP ( 2)Cl 6 s( 0.06%)p99.99( 99.94%) 0.0255 0.0000 -0.8706 0.0059 -0.4912 0.0032 -0.0025 0.0000 28. (1.91902) LP ( 3)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0033 0.0000 0.0008 0.0000 1.0000 -0.0088 29. (1.97942) LP ( 1)Cl 7 s( 72.22%)p 0.38( 27.78%) 0.8498 -0.0046 0.2398 0.0016 0.4694 0.0031 -0.0006 0.0000 30. (1.92432) LP ( 2)Cl 7 s( 0.06%)p99.99( 99.94%) 0.0255 0.0000 0.8708 -0.0059 -0.4910 0.0032 0.0048 0.0000 31. (1.91899) LP ( 3)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0037 0.0000 0.0033 0.0000 0.9999 -0.0088 32. (1.97943) LP ( 1)Cl 8 s( 72.21%)p 0.38( 27.79%) 0.8498 -0.0046 -0.2400 -0.0016 -0.4693 -0.0031 0.0007 0.0000 33. (1.92435) LP ( 2)Cl 8 s( 0.06%)p99.99( 99.94%) 0.0255 0.0000 -0.8706 0.0059 0.4913 -0.0032 -0.0037 0.0000 34. (1.91902) LP ( 3)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0027 0.0000 0.0028 0.0000 1.0000 -0.0088 35. (0.02767) RY*( 1)Al 1 s( 0.14%)p99.99( 25.27%)d99.99( 74.59%) 0.0000 0.0000 0.0374 0.0046 0.0000 0.2055 -0.4587 0.0000 0.0000 -0.0001 0.0000 0.0024 -0.0054 0.0001 0.0083 0.0026 0.8086 0.3032 36. (0.02509) RY*( 2)Al 1 s( 0.00%)p 1.00( 30.24%)d 2.31( 69.76%) 0.0000 0.0000 0.0005 0.0006 0.0000 0.0021 -0.0044 0.0000 -0.0004 0.0009 0.0000 -0.2204 0.5038 -0.0018 -0.8352 0.0000 0.0084 0.0030 37. (0.02237) RY*( 3)Al 1 s( 0.00%)p 1.00( 36.13%)d 1.77( 63.87%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.1947 0.5687 0.0000 0.0004 -0.0010 0.7992 -0.0017 0.0014 -0.0001 0.0000 38. (0.00925) RY*( 4)Al 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0006 0.0000 0.0000 0.0000 -0.0013 -0.0001 1.0000 -0.0020 -0.0034 39. (0.00442) RY*( 5)Al 1 s( 0.00%)p 1.00( 67.33%)d 0.49( 32.67%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0466 0.8192 0.0000 -0.0001 -0.0016 -0.5716 0.0012 -0.0002 0.0001 -0.0001 40. (0.00377) RY*( 6)Al 1 s( 9.84%)p 2.10( 20.70%)d 7.06( 69.46%) 0.0000 0.0000 0.0160 0.3133 0.0000 0.0293 -0.4540 0.0000 0.0000 0.0000 0.0000 -0.0002 -0.0037 -0.0001 -0.0022 0.0012 -0.5136 0.6564 41. (0.00263) RY*( 7)Al 1 s( 0.00%)p 1.00( 74.03%)d 0.35( 25.97%) 0.0000 0.0000 0.0001 0.0016 0.0000 0.0004 0.0006 0.0000 0.0001 0.0016 0.0000 0.0341 0.8597 0.0010 0.5096 0.0001 -0.0013 0.0052 42. (0.00205) RY*( 8)Al 1 s( 4.35%)p11.17( 48.61%)d10.80( 47.03%) 0.0000 0.0000 -0.0182 0.2079 0.0000 -0.0634 -0.6943 0.0000 0.0000 -0.0001 0.0000 0.0002 0.0030 0.0000 0.0017 -0.0026 -0.1253 -0.6743 43. (0.00104) RY*( 9)Al 1 s( 85.76%)p 0.12( 9.97%)d 0.05( 4.27%) 0.0000 0.0000 -0.0057 0.9261 0.0000 0.0373 0.3135 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0012 0.0000 0.0000 0.0002 0.1920 -0.0764 44. (0.02767) RY*( 1)Al 2 s( 0.14%)p99.99( 25.30%)d99.99( 74.56%) 0.0000 0.0000 0.0374 0.0041 0.0000 -0.2055 0.4591 0.0000 0.0000 0.0000 0.0000 -0.0019 0.0044 0.0000 0.0066 0.0026 0.8084 0.3034 45. (0.02511) RY*( 2)Al 2 s( 0.00%)p 1.00( 30.27%)d 2.30( 69.73%) 0.0000 0.0000 0.0004 0.0003 0.0000 -0.0017 0.0036 0.0000 0.0004 -0.0009 0.0000 0.2204 -0.5041 -0.0019 -0.8350 0.0001 0.0068 0.0023 46. (0.02237) RY*( 3)Al 2 s( 0.00%)p 1.00( 36.11%)d 1.77( 63.89%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1946 -0.5685 0.0000 -0.0003 0.0010 0.7993 -0.0018 0.0013 0.0000 0.0000 47. (0.00924) RY*( 4)Al 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0004 0.0000 0.0000 0.0000 -0.0013 0.0001 1.0000 -0.0020 -0.0034 48. (0.00442) RY*( 5)Al 2 s( 0.00%)p 1.00( 67.35%)d 0.48( 32.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0466 0.8193 0.0000 -0.0001 -0.0015 0.5714 -0.0012 0.0004 0.0001 -0.0001 49. (0.00378) RY*( 6)Al 2 s( 9.77%)p 2.11( 20.60%)d 7.13( 69.63%) 0.0000 0.0000 0.0160 0.3121 0.0000 -0.0293 0.4529 0.0000 0.0000 0.0001 0.0000 0.0002 0.0031 0.0001 -0.0021 0.0012 -0.5138 0.6576 50. (0.00263) RY*( 7)Al 2 s( 0.00%)p 1.00( 74.00%)d 0.35( 26.00%) 0.0000 0.0000 0.0001 0.0012 0.0000 -0.0004 -0.0010 0.0000 -0.0001 -0.0016 0.0000 -0.0342 -0.8596 0.0010 0.5098 0.0000 -0.0010 0.0049 51. (0.00205) RY*( 8)Al 2 s( 4.45%)p10.94( 48.65%)d10.55( 46.91%) 0.0000 0.0000 -0.0181 0.2101 0.0000 0.0633 0.6946 0.0000 0.0000 -0.0001 0.0000 -0.0002 -0.0031 0.0000 0.0019 -0.0025 -0.1259 -0.6732 52. (0.00104) RY*( 9)Al 2 s( 85.74%)p 0.12( 10.00%)d 0.05( 4.25%) 0.0000 0.0000 -0.0057 0.9260 0.0000 -0.0375 -0.3141 0.0000 0.0000 0.0000 0.0000 0.0001 0.0010 0.0000 -0.0001 0.0002 0.1923 -0.0745 53. (0.00027) RY*( 1)Br 3 s( 55.68%)p 0.80( 44.32%) -0.0039 0.7462 0.0000 -0.0001 0.0000 0.0027 0.0001 0.6657 54. (0.00025) RY*( 2)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0011 0.0000 0.0000 -0.0021 -1.0000 0.0000 0.0029 55. (0.00015) RY*( 3)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0011 0.0023 1.0000 0.0000 0.0000 0.0000 -0.0011 56. (0.00001) RY*( 4)Br 3 s( 44.32%)p 1.26( 55.68%) 57. (0.00027) RY*( 1)Br 4 s( 55.63%)p 0.80( 44.37%) -0.0039 0.7459 0.0001 0.0006 0.0000 -0.0018 -0.0001 -0.6661 58. (0.00025) RY*( 2)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0004 0.0000 -0.0001 0.0021 1.0000 0.0000 -0.0023 59. (0.00015) RY*( 3)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0019 -0.0023 -1.0000 0.0000 -0.0001 0.0000 0.0012 60. (0.00001) RY*( 4)Br 4 s( 44.37%)p 1.25( 55.63%) 61. (0.00025) RY*( 1)Cl 5 s( 70.94%)p 0.41( 29.06%) 0.0031 0.8423 0.0005 0.3983 0.0014 -0.3632 0.0000 0.0004 62. (0.00012) RY*( 2)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0005 0.0000 -0.0005 0.0000 0.0018 0.0088 1.0000 63. (0.00007) RY*( 3)Cl 5 s( 0.41%)p99.99( 99.59%) 64. (0.00004) RY*( 4)Cl 5 s( 28.64%)p 2.49( 71.36%) 65. (0.00025) RY*( 1)Cl 6 s( 70.91%)p 0.41( 29.09%) 0.0031 0.8421 -0.0005 -0.3987 -0.0014 0.3632 0.0000 -0.0003 66. (0.00012) RY*( 2)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0006 0.0000 0.0003 0.0000 -0.0018 -0.0088 -1.0000 67. (0.00007) RY*( 3)Cl 6 s( 0.41%)p99.99( 99.59%) 68. (0.00004) RY*( 4)Cl 6 s( 28.68%)p 2.49( 71.32%) 69. (0.00025) RY*( 1)Cl 7 s( 70.94%)p 0.41( 29.06%) 0.0031 0.8423 0.0005 0.3982 -0.0014 0.3633 0.0000 -0.0011 70. (0.00012) RY*( 2)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0006 0.0000 -0.0005 0.0000 0.0022 0.0088 1.0000 71. (0.00007) RY*( 3)Cl 7 s( 0.41%)p99.99( 99.59%) 72. (0.00004) RY*( 4)Cl 7 s( 28.64%)p 2.49( 71.36%) 73. (0.00025) RY*( 1)Cl 8 s( 70.91%)p 0.41( 29.09%) 0.0031 0.8421 -0.0005 -0.3988 0.0014 -0.3631 0.0000 0.0012 74. (0.00012) RY*( 2)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0007 0.0000 0.0003 0.0000 -0.0022 -0.0088 -1.0000 75. (0.00007) RY*( 3)Cl 8 s( 0.41%)p99.99( 99.59%) 76. (0.00004) RY*( 4)Cl 8 s( 28.68%)p 2.49( 71.32%) 77. (0.14275) BD*( 1)Al 1 -Br 3 ( 85.26%) 0.9234*Al 1 s( 19.94%)p 3.86( 76.95%)d 0.16( 3.11%) 0.0000 -0.0008 0.4461 0.0193 0.0002 -0.5391 -0.0232 0.0000 -0.0014 -0.0001 -0.0002 -0.6891 -0.0593 0.0003 0.1462 0.0004 0.0833 0.0530 ( 14.74%) -0.3839*Br 3 s( 18.70%)p 4.35( 81.30%) 0.4325 -0.0028 0.7073 -0.0016 0.0012 0.0000 0.5591 0.0057 78. (0.14306) BD*( 1)Al 1 -Br 4 ( 85.29%) 0.9235*Al 1 s( 19.89%)p 3.87( 77.00%)d 0.16( 3.11%) 0.0000 -0.0008 0.4456 0.0196 0.0002 -0.5390 -0.0231 0.0000 0.0013 0.0001 0.0002 0.6895 0.0592 -0.0003 -0.1461 0.0003 0.0831 0.0530 ( 14.71%) -0.3835*Br 4 s( 18.68%)p 4.35( 81.32%) 0.4322 -0.0028 0.7072 -0.0017 -0.0011 0.0000 -0.5595 -0.0056 79. (0.08907) BD*( 1)Al 1 -Cl 5 ( 82.63%) 0.9090*Al 1 s( 30.04%)p 2.23( 66.89%)d 0.10( 3.08%) 0.0000 0.0000 0.5479 -0.0123 0.0000 0.4304 0.0312 0.0000 -0.6928 -0.0523 0.0000 0.0016 0.0001 -0.1315 0.0003 -0.0006 -0.0889 -0.0747 ( 17.37%) -0.4168*Cl 5 s( 27.72%)p 2.61( 72.28%) 0.5265 0.0083 -0.4292 -0.0077 0.7336 0.0173 -0.0020 0.0000 80. (0.08908) BD*( 1)Al 1 -Cl 7 ( 82.63%) 0.9090*Al 1 s( 30.04%)p 2.23( 66.89%)d 0.10( 3.08%) 0.0000 0.0000 0.5479 -0.0123 0.0000 0.4303 0.0312 0.0000 0.6928 0.0523 0.0000 -0.0012 -0.0001 0.1315 -0.0002 -0.0003 -0.0890 -0.0747 ( 17.37%) -0.4168*Cl 7 s( 27.72%)p 2.61( 72.28%) 0.5265 0.0083 -0.4291 -0.0077 -0.7337 -0.0173 0.0009 0.0000 81. (0.14297) BD*( 1)Al 2 -Br 3 ( 85.28%) 0.9235*Al 2 s( 19.90%)p 3.87( 76.99%)d 0.16( 3.11%) 0.0000 0.0008 -0.4457 -0.0195 0.0002 -0.5390 -0.0231 0.0000 0.0014 0.0001 0.0002 0.6894 0.0593 0.0003 0.1462 -0.0004 -0.0832 -0.0531 ( 14.72%) -0.3836*Br 3 s( 18.71%)p 4.34( 81.29%) -0.4325 0.0028 0.7069 -0.0017 -0.0012 0.0000 -0.5596 -0.0056 82. (0.14270) BD*( 1)Al 2 -Br 4 ( 85.25%) 0.9233*Al 2 s( 19.94%)p 3.86( 76.94%)d 0.16( 3.11%) 0.0000 0.0008 -0.4462 -0.0193 0.0002 -0.5389 -0.0232 0.0000 -0.0013 -0.0001 -0.0002 -0.6892 -0.0593 -0.0003 -0.1462 -0.0003 -0.0832 -0.0531 ( 14.75%) -0.3840*Br 4 s( 18.72%)p 4.34( 81.28%) -0.4327 0.0029 0.7070 -0.0016 0.0011 0.0000 0.5594 0.0057 83. (0.08911) BD*( 1)Al 2 -Cl 6 ( 82.63%) 0.9090*Al 2 s( 30.03%)p 2.23( 66.90%)d 0.10( 3.08%) 0.0000 0.0000 0.5478 -0.0122 0.0000 -0.4304 -0.0312 0.0000 0.6928 0.0523 0.0000 -0.0016 -0.0001 -0.1315 0.0003 -0.0006 -0.0889 -0.0747 ( 17.37%) -0.4168*Cl 6 s( 27.72%)p 2.61( 72.28%) 0.5265 0.0083 0.4293 0.0077 -0.7336 -0.0173 0.0019 0.0000 84. (0.08911) BD*( 1)Al 2 -Cl 8 ( 82.63%) 0.9090*Al 2 s( 30.03%)p 2.23( 66.90%)d 0.10( 3.08%) 0.0000 0.0000 0.5478 -0.0122 0.0000 -0.4305 -0.0312 0.0000 -0.6928 -0.0523 0.0000 0.0011 0.0001 0.1315 -0.0002 -0.0003 -0.0889 -0.0747 ( 17.37%) -0.4168*Cl 8 s( 27.72%)p 2.61( 72.28%) 0.5265 0.0083 0.4294 0.0077 0.7335 0.0173 -0.0009 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Al 1 -Br 3 136.0 180.1 143.1 180.2 7.1 51.3 0.1 7.3 2. BD ( 1)Al 1 -Br 4 44.0 179.9 36.9 179.9 7.1 128.7 359.9 7.3 3. BD ( 1)Al 1 -Cl 5 89.9 299.4 89.9 301.8 2.3 -- -- -- 4. BD ( 1)Al 1 -Cl 7 90.1 60.6 90.1 58.2 2.3 -- -- -- 5. BD ( 1)Al 2 -Br 3 136.0 359.9 143.1 359.8 7.1 51.3 179.9 7.3 6. BD ( 1)Al 2 -Br 4 44.0 0.1 36.9 0.1 7.1 128.7 180.1 7.3 7. BD ( 1)Al 2 -Cl 6 90.1 119.5 90.1 121.8 2.3 -- -- -- 8. BD ( 1)Al 2 -Cl 8 89.9 240.5 89.9 238.2 2.3 -- -- -- 19. LP ( 1)Br 3 -- -- 179.9 261.7 -- -- -- -- 20. LP ( 2)Br 3 -- -- 90.1 90.0 -- -- -- -- 21. LP ( 1)Br 4 -- -- 0.1 75.4 -- -- -- -- 22. LP ( 2)Br 4 -- -- 90.1 90.0 -- -- -- -- 23. LP ( 1)Cl 5 -- -- 89.9 297.1 -- -- -- -- 24. LP ( 2)Cl 5 -- -- 89.8 29.4 -- -- -- -- 25. LP ( 3)Cl 5 -- -- 0.2 173.9 -- -- -- -- 26. LP ( 1)Cl 6 -- -- 90.1 117.1 -- -- -- -- 27. LP ( 2)Cl 6 -- -- 90.1 209.4 -- -- -- -- 28. LP ( 3)Cl 6 -- -- 0.2 166.9 -- -- -- -- 29. LP ( 1)Cl 7 -- -- 90.1 62.9 -- -- -- -- 30. LP ( 2)Cl 7 -- -- 89.7 330.6 -- -- -- -- 31. LP ( 3)Cl 7 -- -- 0.3 138.2 -- -- -- -- 32. LP ( 1)Cl 8 -- -- 89.9 242.9 -- -- -- -- 33. LP ( 2)Cl 8 -- -- 90.2 150.6 -- -- -- -- 34. LP ( 3)Cl 8 -- -- 0.2 134.1 -- -- -- -- 77. BD*( 1)Al 1 -Br 3 136.0 180.1 143.1 180.2 7.1 51.3 0.1 7.3 78. BD*( 1)Al 1 -Br 4 44.0 179.9 36.9 179.9 7.1 128.7 359.9 7.3 81. BD*( 1)Al 2 -Br 3 136.0 359.9 143.1 359.8 7.1 51.3 179.9 7.3 82. BD*( 1)Al 2 -Br 4 44.0 0.1 36.9 0.1 7.1 128.7 180.1 7.3 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Al 1 -Br 3 / 44. RY*( 1)Al 2 0.60 1.05 0.022 1. BD ( 1)Al 1 -Br 3 / 49. RY*( 6)Al 2 0.71 0.90 0.023 1. BD ( 1)Al 1 -Br 3 / 78. BD*( 1)Al 1 -Br 4 3.10 0.53 0.037 1. BD ( 1)Al 1 -Br 3 / 79. BD*( 1)Al 1 -Cl 5 1.99 0.65 0.033 1. BD ( 1)Al 1 -Br 3 / 80. BD*( 1)Al 1 -Cl 7 1.99 0.65 0.033 1. BD ( 1)Al 1 -Br 3 / 81. BD*( 1)Al 2 -Br 3 0.66 0.53 0.017 1. BD ( 1)Al 1 -Br 3 / 82. BD*( 1)Al 2 -Br 4 2.17 0.54 0.031 1. BD ( 1)Al 1 -Br 3 / 83. BD*( 1)Al 2 -Cl 6 0.68 0.65 0.019 1. BD ( 1)Al 1 -Br 3 / 84. BD*( 1)Al 2 -Cl 8 0.68 0.65 0.019 2. BD ( 1)Al 1 -Br 4 / 44. RY*( 1)Al 2 0.61 1.05 0.023 2. BD ( 1)Al 1 -Br 4 / 49. RY*( 6)Al 2 0.72 0.90 0.023 2. BD ( 1)Al 1 -Br 4 / 77. BD*( 1)Al 1 -Br 3 3.09 0.53 0.037 2. BD ( 1)Al 1 -Br 4 / 79. BD*( 1)Al 1 -Cl 5 1.98 0.65 0.033 2. BD ( 1)Al 1 -Br 4 / 80. BD*( 1)Al 1 -Cl 7 1.98 0.65 0.033 2. BD ( 1)Al 1 -Br 4 / 81. BD*( 1)Al 2 -Br 3 2.18 0.53 0.031 2. BD ( 1)Al 1 -Br 4 / 82. BD*( 1)Al 2 -Br 4 0.66 0.53 0.017 2. BD ( 1)Al 1 -Br 4 / 83. BD*( 1)Al 2 -Cl 6 0.68 0.65 0.019 2. BD ( 1)Al 1 -Br 4 / 84. BD*( 1)Al 2 -Cl 8 0.68 0.65 0.019 3. BD ( 1)Al 1 -Cl 5 / 77. BD*( 1)Al 1 -Br 3 2.30 0.62 0.035 3. BD ( 1)Al 1 -Cl 5 / 78. BD*( 1)Al 1 -Br 4 2.31 0.62 0.035 3. BD ( 1)Al 1 -Cl 5 / 80. BD*( 1)Al 1 -Cl 7 1.91 0.74 0.034 4. BD ( 1)Al 1 -Cl 7 / 77. BD*( 1)Al 1 -Br 3 2.30 0.62 0.035 4. BD ( 1)Al 1 -Cl 7 / 78. BD*( 1)Al 1 -Br 4 2.31 0.62 0.035 4. BD ( 1)Al 1 -Cl 7 / 79. BD*( 1)Al 1 -Cl 5 1.91 0.74 0.034 5. BD ( 1)Al 2 -Br 3 / 35. RY*( 1)Al 1 0.62 1.05 0.023 5. BD ( 1)Al 2 -Br 3 / 40. RY*( 6)Al 1 0.72 0.90 0.023 5. BD ( 1)Al 2 -Br 3 / 77. BD*( 1)Al 1 -Br 3 0.66 0.53 0.017 5. BD ( 1)Al 2 -Br 3 / 78. BD*( 1)Al 1 -Br 4 2.18 0.53 0.031 5. BD ( 1)Al 2 -Br 3 / 79. BD*( 1)Al 1 -Cl 5 0.68 0.65 0.019 5. BD ( 1)Al 2 -Br 3 / 80. BD*( 1)Al 1 -Cl 7 0.68 0.65 0.019 5. BD ( 1)Al 2 -Br 3 / 82. BD*( 1)Al 2 -Br 4 3.09 0.54 0.037 5. BD ( 1)Al 2 -Br 3 / 83. BD*( 1)Al 2 -Cl 6 1.98 0.65 0.033 5. BD ( 1)Al 2 -Br 3 / 84. BD*( 1)Al 2 -Cl 8 1.98 0.65 0.033 6. BD ( 1)Al 2 -Br 4 / 35. RY*( 1)Al 1 0.60 1.05 0.022 6. BD ( 1)Al 2 -Br 4 / 40. RY*( 6)Al 1 0.71 0.90 0.023 6. BD ( 1)Al 2 -Br 4 / 77. BD*( 1)Al 1 -Br 3 2.16 0.54 0.031 6. BD ( 1)Al 2 -Br 4 / 78. BD*( 1)Al 1 -Br 4 0.67 0.53 0.017 6. BD ( 1)Al 2 -Br 4 / 79. BD*( 1)Al 1 -Cl 5 0.68 0.65 0.019 6. BD ( 1)Al 2 -Br 4 / 80. BD*( 1)Al 1 -Cl 7 0.68 0.65 0.019 6. BD ( 1)Al 2 -Br 4 / 81. BD*( 1)Al 2 -Br 3 3.10 0.54 0.037 6. BD ( 1)Al 2 -Br 4 / 83. BD*( 1)Al 2 -Cl 6 1.99 0.65 0.033 6. BD ( 1)Al 2 -Br 4 / 84. BD*( 1)Al 2 -Cl 8 1.98 0.65 0.033 7. BD ( 1)Al 2 -Cl 6 / 81. BD*( 1)Al 2 -Br 3 2.31 0.62 0.035 7. BD ( 1)Al 2 -Cl 6 / 82. BD*( 1)Al 2 -Br 4 2.30 0.62 0.035 7. BD ( 1)Al 2 -Cl 6 / 84. BD*( 1)Al 2 -Cl 8 1.91 0.74 0.034 8. BD ( 1)Al 2 -Cl 8 / 81. BD*( 1)Al 2 -Br 3 2.31 0.62 0.035 8. BD ( 1)Al 2 -Cl 8 / 82. BD*( 1)Al 2 -Br 4 2.30 0.62 0.035 8. BD ( 1)Al 2 -Cl 8 / 83. BD*( 1)Al 2 -Cl 6 1.91 0.74 0.034 10. CR ( 2)Al 1 / 81. BD*( 1)Al 2 -Br 3 0.65 4.87 0.052 10. CR ( 2)Al 1 / 82. BD*( 1)Al 2 -Br 4 0.64 4.87 0.052 15. CR ( 2)Al 2 / 77. BD*( 1)Al 1 -Br 3 0.65 4.87 0.052 15. CR ( 2)Al 2 / 78. BD*( 1)Al 1 -Br 4 0.65 4.87 0.052 19. LP ( 1)Br 3 / 36. RY*( 2)Al 1 1.56 1.06 0.036 19. LP ( 1)Br 3 / 45. RY*( 2)Al 2 1.59 1.06 0.037 19. LP ( 1)Br 3 / 53. RY*( 1)Br 3 1.01 12.65 0.102 19. LP ( 1)Br 3 / 56. RY*( 4)Br 3 0.93 8.16 0.078 20. LP ( 2)Br 3 / 37. RY*( 3)Al 1 0.99 0.92 0.027 20. LP ( 2)Br 3 / 46. RY*( 3)Al 2 0.98 0.92 0.027 20. LP ( 2)Br 3 / 61. RY*( 1)Cl 5 0.59 7.65 0.061 20. LP ( 2)Br 3 / 65. RY*( 1)Cl 6 0.59 7.64 0.061 20. LP ( 2)Br 3 / 69. RY*( 1)Cl 7 0.59 7.65 0.061 20. LP ( 2)Br 3 / 73. RY*( 1)Cl 8 0.59 7.64 0.061 20. LP ( 2)Br 3 / 79. BD*( 1)Al 1 -Cl 5 3.53 0.47 0.037 20. LP ( 2)Br 3 / 80. BD*( 1)Al 1 -Cl 7 3.53 0.47 0.037 20. LP ( 2)Br 3 / 83. BD*( 1)Al 2 -Cl 6 3.52 0.47 0.037 20. LP ( 2)Br 3 / 84. BD*( 1)Al 2 -Cl 8 3.52 0.47 0.037 21. LP ( 1)Br 4 / 36. RY*( 2)Al 1 1.59 1.06 0.037 21. LP ( 1)Br 4 / 45. RY*( 2)Al 2 1.56 1.06 0.036 21. LP ( 1)Br 4 / 57. RY*( 1)Br 4 1.01 12.64 0.102 21. LP ( 1)Br 4 / 60. RY*( 4)Br 4 0.93 8.17 0.078 22. LP ( 2)Br 4 / 37. RY*( 3)Al 1 0.98 0.92 0.027 22. LP ( 2)Br 4 / 46. RY*( 3)Al 2 0.99 0.92 0.027 22. LP ( 2)Br 4 / 61. RY*( 1)Cl 5 0.59 7.65 0.061 22. LP ( 2)Br 4 / 65. RY*( 1)Cl 6 0.59 7.64 0.061 22. LP ( 2)Br 4 / 69. RY*( 1)Cl 7 0.59 7.65 0.061 22. LP ( 2)Br 4 / 73. RY*( 1)Cl 8 0.59 7.64 0.061 22. LP ( 2)Br 4 / 79. BD*( 1)Al 1 -Cl 5 3.51 0.47 0.037 22. LP ( 2)Br 4 / 80. BD*( 1)Al 1 -Cl 7 3.52 0.47 0.037 22. LP ( 2)Br 4 / 83. BD*( 1)Al 2 -Cl 6 3.54 0.47 0.037 22. LP ( 2)Br 4 / 84. BD*( 1)Al 2 -Cl 8 3.53 0.47 0.037 23. LP ( 1)Cl 5 / 35. RY*( 1)Al 1 0.55 1.14 0.022 23. LP ( 1)Cl 5 / 37. RY*( 3)Al 1 2.03 1.19 0.044 23. LP ( 1)Cl 5 / 39. RY*( 5)Al 1 0.59 0.90 0.021 23. LP ( 1)Cl 5 / 61. RY*( 1)Cl 5 0.84 7.92 0.073 23. LP ( 1)Cl 5 / 64. RY*( 4)Cl 5 0.52 2.47 0.032 23. LP ( 1)Cl 5 / 80. BD*( 1)Al 1 -Cl 7 1.11 0.75 0.026 24. LP ( 2)Cl 5 / 35. RY*( 1)Al 1 3.15 0.84 0.047 24. LP ( 2)Cl 5 / 37. RY*( 3)Al 1 1.07 0.90 0.028 24. LP ( 2)Cl 5 / 69. RY*( 1)Cl 7 0.83 7.63 0.072 24. LP ( 2)Cl 5 / 72. RY*( 4)Cl 7 0.53 2.18 0.031 24. LP ( 2)Cl 5 / 77. BD*( 1)Al 1 -Br 3 3.36 0.33 0.030 24. LP ( 2)Cl 5 / 78. BD*( 1)Al 1 -Br 4 3.28 0.33 0.030 24. LP ( 2)Cl 5 / 80. BD*( 1)Al 1 -Cl 7 7.90 0.45 0.054 25. LP ( 3)Cl 5 / 36. RY*( 2)Al 1 2.05 0.79 0.036 25. LP ( 3)Cl 5 / 38. RY*( 4)Al 1 1.81 0.75 0.034 25. LP ( 3)Cl 5 / 77. BD*( 1)Al 1 -Br 3 6.80 0.33 0.043 25. LP ( 3)Cl 5 / 78. BD*( 1)Al 1 -Br 4 6.90 0.33 0.044 26. LP ( 1)Cl 6 / 44. RY*( 1)Al 2 0.55 1.14 0.022 26. LP ( 1)Cl 6 / 46. RY*( 3)Al 2 2.03 1.19 0.044 26. LP ( 1)Cl 6 / 48. RY*( 5)Al 2 0.59 0.90 0.021 26. LP ( 1)Cl 6 / 65. RY*( 1)Cl 6 0.84 7.92 0.073 26. LP ( 1)Cl 6 / 68. RY*( 4)Cl 6 0.52 2.47 0.032 26. LP ( 1)Cl 6 / 84. BD*( 1)Al 2 -Cl 8 1.11 0.75 0.026 27. LP ( 2)Cl 6 / 44. RY*( 1)Al 2 3.15 0.84 0.047 27. LP ( 2)Cl 6 / 46. RY*( 3)Al 2 1.07 0.90 0.028 27. LP ( 2)Cl 6 / 73. RY*( 1)Cl 8 0.83 7.62 0.072 27. LP ( 2)Cl 6 / 76. RY*( 4)Cl 8 0.53 2.18 0.031 27. LP ( 2)Cl 6 / 81. BD*( 1)Al 2 -Br 3 3.29 0.33 0.030 27. LP ( 2)Cl 6 / 82. BD*( 1)Al 2 -Br 4 3.35 0.33 0.030 27. LP ( 2)Cl 6 / 84. BD*( 1)Al 2 -Cl 8 7.90 0.45 0.054 28. LP ( 3)Cl 6 / 45. RY*( 2)Al 2 2.05 0.79 0.036 28. LP ( 3)Cl 6 / 47. RY*( 4)Al 2 1.81 0.75 0.034 28. LP ( 3)Cl 6 / 81. BD*( 1)Al 2 -Br 3 6.88 0.33 0.044 28. LP ( 3)Cl 6 / 82. BD*( 1)Al 2 -Br 4 6.81 0.33 0.043 29. LP ( 1)Cl 7 / 35. RY*( 1)Al 1 0.55 1.14 0.022 29. LP ( 1)Cl 7 / 37. RY*( 3)Al 1 2.03 1.19 0.044 29. LP ( 1)Cl 7 / 39. RY*( 5)Al 1 0.59 0.90 0.021 29. LP ( 1)Cl 7 / 69. RY*( 1)Cl 7 0.84 7.92 0.073 29. LP ( 1)Cl 7 / 72. RY*( 4)Cl 7 0.52 2.47 0.032 29. LP ( 1)Cl 7 / 79. BD*( 1)Al 1 -Cl 5 1.11 0.75 0.026 30. LP ( 2)Cl 7 / 35. RY*( 1)Al 1 3.15 0.84 0.047 30. LP ( 2)Cl 7 / 37. RY*( 3)Al 1 1.07 0.90 0.028 30. LP ( 2)Cl 7 / 61. RY*( 1)Cl 5 0.83 7.63 0.072 30. LP ( 2)Cl 7 / 64. RY*( 4)Cl 5 0.53 2.18 0.031 30. LP ( 2)Cl 7 / 77. BD*( 1)Al 1 -Br 3 3.36 0.33 0.030 30. LP ( 2)Cl 7 / 78. BD*( 1)Al 1 -Br 4 3.28 0.33 0.030 30. LP ( 2)Cl 7 / 79. BD*( 1)Al 1 -Cl 5 7.90 0.45 0.054 31. LP ( 3)Cl 7 / 36. RY*( 2)Al 1 2.05 0.79 0.036 31. LP ( 3)Cl 7 / 38. RY*( 4)Al 1 1.81 0.75 0.034 31. LP ( 3)Cl 7 / 77. BD*( 1)Al 1 -Br 3 6.80 0.33 0.043 31. LP ( 3)Cl 7 / 78. BD*( 1)Al 1 -Br 4 6.89 0.33 0.044 32. LP ( 1)Cl 8 / 44. RY*( 1)Al 2 0.55 1.14 0.022 32. LP ( 1)Cl 8 / 46. RY*( 3)Al 2 2.03 1.19 0.044 32. LP ( 1)Cl 8 / 48. RY*( 5)Al 2 0.59 0.90 0.021 32. LP ( 1)Cl 8 / 73. RY*( 1)Cl 8 0.84 7.92 0.073 32. LP ( 1)Cl 8 / 76. RY*( 4)Cl 8 0.52 2.47 0.032 32. LP ( 1)Cl 8 / 83. BD*( 1)Al 2 -Cl 6 1.11 0.75 0.026 33. LP ( 2)Cl 8 / 44. RY*( 1)Al 2 3.15 0.84 0.047 33. LP ( 2)Cl 8 / 46. RY*( 3)Al 2 1.07 0.90 0.028 33. LP ( 2)Cl 8 / 65. RY*( 1)Cl 6 0.83 7.62 0.072 33. LP ( 2)Cl 8 / 68. RY*( 4)Cl 6 0.53 2.18 0.031 33. LP ( 2)Cl 8 / 81. BD*( 1)Al 2 -Br 3 3.29 0.33 0.030 33. LP ( 2)Cl 8 / 82. BD*( 1)Al 2 -Br 4 3.35 0.33 0.030 33. LP ( 2)Cl 8 / 83. BD*( 1)Al 2 -Cl 6 7.90 0.45 0.054 34. LP ( 3)Cl 8 / 45. RY*( 2)Al 2 2.05 0.79 0.036 34. LP ( 3)Cl 8 / 47. RY*( 4)Al 2 1.81 0.75 0.034 34. LP ( 3)Cl 8 / 81. BD*( 1)Al 2 -Br 3 6.88 0.33 0.044 34. LP ( 3)Cl 8 / 82. BD*( 1)Al 2 -Br 4 6.81 0.33 0.043 77. BD*( 1)Al 1 -Br 3 / 36. RY*( 2)Al 1 0.94 0.46 0.064 77. BD*( 1)Al 1 -Br 3 / 53. RY*( 1)Br 3 0.94 12.05 0.354 77. BD*( 1)Al 1 -Br 3 / 56. RY*( 4)Br 3 0.72 7.56 0.247 77. BD*( 1)Al 1 -Br 3 / 79. BD*( 1)Al 1 -Cl 5 1.71 0.12 0.037 77. BD*( 1)Al 1 -Br 3 / 80. BD*( 1)Al 1 -Cl 7 1.71 0.12 0.037 78. BD*( 1)Al 1 -Br 4 / 36. RY*( 2)Al 1 0.96 0.46 0.065 78. BD*( 1)Al 1 -Br 4 / 57. RY*( 1)Br 4 0.93 12.04 0.353 78. BD*( 1)Al 1 -Br 4 / 60. RY*( 4)Br 4 0.72 7.57 0.246 78. BD*( 1)Al 1 -Br 4 / 79. BD*( 1)Al 1 -Cl 5 1.69 0.12 0.037 78. BD*( 1)Al 1 -Br 4 / 80. BD*( 1)Al 1 -Cl 7 1.69 0.12 0.037 81. BD*( 1)Al 2 -Br 3 / 45. RY*( 2)Al 2 0.96 0.46 0.065 81. BD*( 1)Al 2 -Br 3 / 53. RY*( 1)Br 3 0.93 12.05 0.354 81. BD*( 1)Al 2 -Br 3 / 56. RY*( 4)Br 3 0.72 7.56 0.247 81. BD*( 1)Al 2 -Br 3 / 83. BD*( 1)Al 2 -Cl 6 1.70 0.12 0.037 81. BD*( 1)Al 2 -Br 3 / 84. BD*( 1)Al 2 -Cl 8 1.70 0.12 0.037 82. BD*( 1)Al 2 -Br 4 / 45. RY*( 2)Al 2 0.94 0.46 0.064 82. BD*( 1)Al 2 -Br 4 / 57. RY*( 1)Br 4 0.94 12.04 0.355 82. BD*( 1)Al 2 -Br 4 / 60. RY*( 4)Br 4 0.72 7.57 0.247 82. BD*( 1)Al 2 -Br 4 / 83. BD*( 1)Al 2 -Cl 6 1.71 0.12 0.037 82. BD*( 1)Al 2 -Br 4 / 84. BD*( 1)Al 2 -Cl 8 1.71 0.12 0.037 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Al2Cl4Br2) 1. BD ( 1)Al 1 -Br 3 1.95993 -0.54312 78(g),82(v),79(g),80(g) 49(v),81(g),84(v),83(v) 44(v) 2. BD ( 1)Al 1 -Br 4 1.95989 -0.54268 77(g),81(v),80(g),79(g) 49(v),82(g),84(v),83(v) 44(v) 3. BD ( 1)Al 1 -Cl 5 1.97352 -0.62668 78(g),77(g),80(g) 4. BD ( 1)Al 1 -Cl 7 1.97352 -0.62667 78(g),77(g),79(g) 5. BD ( 1)Al 2 -Br 3 1.95993 -0.54298 82(g),78(v),84(g),83(g) 40(v),77(g),79(v),80(v) 35(v) 6. BD ( 1)Al 2 -Br 4 1.95997 -0.54320 81(g),77(v),83(g),84(g) 40(v),78(g),79(v),80(v) 35(v) 7. BD ( 1)Al 2 -Cl 6 1.97354 -0.62655 81(g),82(g),84(g) 8. BD ( 1)Al 2 -Cl 8 1.97354 -0.62655 81(g),82(g),83(g) 9. CR ( 1)Al 1 2.00000 -55.51940 10. CR ( 2)Al 1 1.99964 -4.87463 81(v),82(v) 11. CR ( 3)Al 1 1.99994 -2.80877 12. CR ( 4)Al 1 1.99997 -2.80567 13. CR ( 5)Al 1 1.99993 -2.81033 14. CR ( 1)Al 2 2.00000 -55.51938 15. CR ( 2)Al 2 1.99964 -4.87445 78(v),77(v) 16. CR ( 3)Al 2 1.99994 -2.80868 17. CR ( 4)Al 2 1.99997 -2.80559 18. CR ( 5)Al 2 1.99993 -2.81024 19. LP ( 1)Br 3 1.97820 -0.60808 45(v),36(v),53(g),56(g) 20. LP ( 2)Br 3 1.94603 -0.36130 80(v),79(v),83(v),84(v) 37(v),46(v),69(r),61(r) 65(r),73(r) 21. LP ( 1)Br 4 1.97822 -0.60811 36(v),45(v),57(g),60(g) 22. LP ( 2)Br 4 1.94605 -0.36126 83(v),84(v),80(v),79(v) 46(v),37(v),65(r),73(r) 61(r),69(r) 23. LP ( 1)Cl 5 1.97942 -0.63461 37(v),80(v),61(g),39(v) 35(v),64(g) 24. LP ( 2)Cl 5 1.92432 -0.34119 80(v),77(v),78(v),35(v) 37(v),69(r),72(r) 25. LP ( 3)Cl 5 1.91899 -0.34289 78(v),77(v),36(v),38(v) 26. LP ( 1)Cl 6 1.97943 -0.63452 46(v),84(v),65(g),48(v) 44(v),68(g) 27. LP ( 2)Cl 6 1.92434 -0.34109 84(v),82(v),81(v),44(v) 46(v),73(r),76(r) 28. LP ( 3)Cl 6 1.91902 -0.34280 81(v),82(v),45(v),47(v) 29. LP ( 1)Cl 7 1.97942 -0.63460 37(v),79(v),69(g),39(v) 35(v),72(g) 30. LP ( 2)Cl 7 1.92432 -0.34118 79(v),77(v),78(v),35(v) 37(v),61(r),64(r) 31. LP ( 3)Cl 7 1.91899 -0.34289 78(v),77(v),36(v),38(v) 32. LP ( 1)Cl 8 1.97943 -0.63452 46(v),83(v),73(g),48(v) 44(v),76(g) 33. LP ( 2)Cl 8 1.92435 -0.34109 83(v),82(v),81(v),44(v) 46(v),65(r),68(r) 34. LP ( 3)Cl 8 1.91902 -0.34280 81(v),82(v),45(v),47(v) 35. RY*( 1)Al 1 0.02767 0.50304 36. RY*( 2)Al 1 0.02509 0.44898 37. RY*( 3)Al 1 0.02237 0.55781 38. RY*( 4)Al 1 0.00925 0.40856 39. RY*( 5)Al 1 0.00442 0.26546 40. RY*( 6)Al 1 0.00377 0.36114 41. RY*( 7)Al 1 0.00263 0.23852 42. RY*( 8)Al 1 0.00205 0.30821 43. RY*( 9)Al 1 0.00104 0.26902 44. RY*( 1)Al 2 0.02767 0.50303 45. RY*( 2)Al 2 0.02511 0.44904 46. RY*( 3)Al 2 0.02237 0.55801 47. RY*( 4)Al 2 0.00924 0.40861 48. RY*( 5)Al 2 0.00442 0.26544 49. RY*( 6)Al 2 0.00378 0.36169 50. RY*( 7)Al 2 0.00263 0.23867 51. RY*( 8)Al 2 0.00205 0.30775 52. RY*( 9)Al 2 0.00104 0.26921 53. RY*( 1)Br 3 0.00027 12.04300 54. RY*( 2)Br 3 0.00025 0.56297 55. RY*( 3)Br 3 0.00015 0.70240 56. RY*( 4)Br 3 0.00001 7.55120 57. RY*( 1)Br 4 0.00027 12.03386 58. RY*( 2)Br 4 0.00025 0.56296 59. RY*( 3)Br 4 0.00015 0.70247 60. RY*( 4)Br 4 0.00001 7.55992 61. RY*( 1)Cl 5 0.00025 7.28576 62. RY*( 2)Cl 5 0.00012 0.73060 63. RY*( 3)Cl 5 0.00007 0.77362 64. RY*( 4)Cl 5 0.00004 1.83453 65. RY*( 1)Cl 6 0.00025 7.28350 66. RY*( 2)Cl 6 0.00012 0.73069 67. RY*( 3)Cl 6 0.00007 0.77364 68. RY*( 4)Cl 6 0.00004 1.83686 69. RY*( 1)Cl 7 0.00025 7.28588 70. RY*( 2)Cl 7 0.00012 0.73060 71. RY*( 3)Cl 7 0.00007 0.77362 72. RY*( 4)Cl 7 0.00004 1.83453 73. RY*( 1)Cl 8 0.00025 7.28337 74. RY*( 2)Cl 8 0.00012 0.73069 75. RY*( 3)Cl 8 0.00007 0.77364 76. RY*( 4)Cl 8 0.00004 1.83694 77. BD*( 1)Al 1 -Br 3 0.14275 -0.00805 82(v),78(g),81(g),80(g) 79(g),53(g),36(g),56(g) 78. BD*( 1)Al 1 -Br 4 0.14306 -0.00847 81(v),77(g),82(g),79(g) 80(g),57(g),36(g),60(g) 79. BD*( 1)Al 1 -Cl 5 0.08907 0.11072 80. BD*( 1)Al 1 -Cl 7 0.08908 0.11072 81. BD*( 1)Al 2 -Br 3 0.14297 -0.00819 78(v),82(g),77(g),83(g) 84(g),53(g),45(g),56(g) 82. BD*( 1)Al 2 -Br 4 0.14270 -0.00788 77(v),81(g),78(g),84(g) 83(g),57(g),45(g),60(g) 83. BD*( 1)Al 2 -Cl 6 0.08911 0.11073 84. BD*( 1)Al 2 -Cl 8 0.08911 0.11073 ------------------------------- Total Lewis 162.87233 ( 99.3124%) Valence non-Lewis 0.92785 ( 0.5658%) Rydberg non-Lewis 0.19982 ( 0.1218%) ------------------------------- Total unit 1 164.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-SKCH-135-018|FOpt|RB3LYP|Gen|Al2Br2Cl4|JFG17|03- May-2019|0||# opt freq b3lyp/gen pop=(nbo,full) geom=connectivity gfin put pseudo=read||TRANS FREQ||0,1|Al,1.724811798,0.0000874612,-0.000663 6723|Al,-1.7239107491,0.0000754054,0.0002729968|Br,0.0005513748,-0.004 9635394,-1.7874467589|Br,-0.0006067522,0.0049463589,1.7874428465|Cl,2. 7606825406,-1.8347345164,0.0058741933|Cl,-2.7600942448,1.8348992694,-0 .0061409275|Cl,2.7603988057,1.8350809341,-0.0041736581|Cl,-2.760254772 8,-1.8346673732,0.0038169803||Version=EM64W-G09RevD.01|State=1-A|HF=-5 71.4328307|RMSD=8.320e-009|RMSF=3.770e-005|Dipole=0.0029467,-0.0000975 ,-0.0006592|Quadrupole=-4.4888756,-3.1387385,7.6276141,-0.0001673,-0.0 130886,0.0293275|PG=C01 [X(Al2Br2Cl4)]||@ A politician is a person who can make waves and then make you think he's the only one who can save the ship. -- Ivern Ball Job cpu time: 0 days 0 hours 0 minutes 51.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri May 03 13:45:56 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=-5,82=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: "\\icnas3.cc.ic.ac.uk\jfg17\2ND YEAR LAB\Project\Complexes\JFG_BROMINE_TRANS_OPTIMISED_FREQ1.chk" ---------- TRANS FREQ ---------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Al,0,1.724811798,0.0000874612,-0.0006636723 Al,0,-1.7239107491,0.0000754054,0.0002729968 Br,0,0.0005513748,-0.0049635394,-1.7874467589 Br,0,-0.0006067522,0.0049463589,1.7874428465 Cl,0,2.7606825406,-1.8347345164,0.0058741933 Cl,0,-2.7600942448,1.8348992694,-0.0061409275 Cl,0,2.7603988057,1.8350809341,-0.0041736581 Cl,0,-2.7602547728,-1.8346673732,0.0038169803 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.4831 calculate D2E/DX2 analytically ! ! R2 R(1,4) 2.4848 calculate D2E/DX2 analytically ! ! R3 R(1,5) 2.107 calculate D2E/DX2 analytically ! ! R4 R(1,7) 2.107 calculate D2E/DX2 analytically ! ! R5 R(2,3) 2.4839 calculate D2E/DX2 analytically ! ! R6 R(2,4) 2.4827 calculate D2E/DX2 analytically ! ! R7 R(2,6) 2.1072 calculate D2E/DX2 analytically ! ! R8 R(2,8) 2.1072 calculate D2E/DX2 analytically ! ! A1 A(3,1,4) 92.0426 calculate D2E/DX2 analytically ! ! A2 A(3,1,5) 109.9894 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 109.9904 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 109.9282 calculate D2E/DX2 analytically ! ! A5 A(4,1,7) 109.924 calculate D2E/DX2 analytically ! ! A6 A(5,1,7) 121.1143 calculate D2E/DX2 analytically ! ! A7 A(3,2,4) 92.0743 calculate D2E/DX2 analytically ! ! A8 A(3,2,6) 109.9357 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 109.9309 calculate D2E/DX2 analytically ! ! A10 A(4,2,6) 109.9871 calculate D2E/DX2 analytically ! ! A11 A(4,2,8) 109.9912 calculate D2E/DX2 analytically ! ! A12 A(6,2,8) 121.0856 calculate D2E/DX2 analytically ! ! A13 A(1,3,2) 87.9478 calculate D2E/DX2 analytically ! ! A14 A(1,4,2) 87.9354 calculate D2E/DX2 analytically ! ! D1 D(4,1,3,2) 0.0042 calculate D2E/DX2 analytically ! ! D2 D(5,1,3,2) 112.0839 calculate D2E/DX2 analytically ! ! D3 D(7,1,3,2) -112.0712 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,2) -0.0042 calculate D2E/DX2 analytically ! ! D5 D(5,1,4,2) -112.1386 calculate D2E/DX2 analytically ! ! D6 D(7,1,4,2) 112.1306 calculate D2E/DX2 analytically ! ! D7 D(4,2,3,1) -0.0042 calculate D2E/DX2 analytically ! ! D8 D(6,2,3,1) 112.1421 calculate D2E/DX2 analytically ! ! D9 D(8,2,3,1) -112.154 calculate D2E/DX2 analytically ! ! D10 D(3,2,4,1) 0.0042 calculate D2E/DX2 analytically ! ! D11 D(6,2,4,1) -112.0962 calculate D2E/DX2 analytically ! ! D12 D(8,2,4,1) 112.1001 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 1.724812 0.000087 -0.000664 2 13 0 -1.723911 0.000075 0.000273 3 35 0 0.000551 -0.004964 -1.787447 4 35 0 -0.000607 0.004946 1.787443 5 17 0 2.760683 -1.834735 0.005874 6 17 0 -2.760094 1.834899 -0.006141 7 17 0 2.760399 1.835081 -0.004174 8 17 0 -2.760255 -1.834667 0.003817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.448723 0.000000 3 Br 2.483081 2.483896 0.000000 4 Br 2.484838 2.482695 3.574904 0.000000 5 Cl 2.107046 4.845424 3.765951 3.766050 0.000000 6 Cl 4.845714 2.107201 3.765542 3.765693 6.629128 7 Cl 2.107049 4.845234 3.765977 3.765957 3.669829 8 Cl 4.845840 2.107203 3.765434 3.765788 5.520938 6 7 8 6 Cl 0.000000 7 Cl 5.520493 0.000000 8 Cl 3.669580 6.629082 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 1.724676 0.000012 -0.001010 2 13 0 -1.724046 0.000013 0.000812 3 35 0 -0.000043 -0.003661 -1.787354 4 35 0 -0.000284 0.003505 1.787543 5 17 0 2.760540 -1.834819 0.003854 6 17 0 -2.760223 1.834846 -0.003928 7 17 0 2.760270 1.835003 -0.003377 8 17 0 -2.760397 -1.834728 0.003213 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5182302 0.2977788 0.2920368 Basis read from chk: "\\icnas3.cc.ic.ac.uk\jfg17\2ND YEAR LAB\Project\Complexes\ JFG_BROMINE_TRANS_OPTIMISED_FREQ1.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 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 5 0 S 2 1.00 0.000000000000 0.2231000000D+01 -0.4900589089D+00 0.4720000000D+00 0.1254268423D+01 S 1 1.00 0.000000000000 0.1631000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.6296000000D+01 -0.6356409792D-01 0.6333000000D+00 0.1014135467D+01 P 1 1.00 0.000000000000 0.1819000000D+00 0.1000000000D+01 **** 6 0 S 2 1.00 0.000000000000 0.2231000000D+01 -0.4900589089D+00 0.4720000000D+00 0.1254268423D+01 S 1 1.00 0.000000000000 0.1631000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.6296000000D+01 -0.6356409792D-01 0.6333000000D+00 0.1014135467D+01 P 1 1.00 0.000000000000 0.1819000000D+00 0.1000000000D+01 **** 7 0 S 2 1.00 0.000000000000 0.2231000000D+01 -0.4900589089D+00 0.4720000000D+00 0.1254268423D+01 S 1 1.00 0.000000000000 0.1631000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.6296000000D+01 -0.6356409792D-01 0.6333000000D+00 0.1014135467D+01 P 1 1.00 0.000000000000 0.1819000000D+00 0.1000000000D+01 **** 8 0 S 2 1.00 0.000000000000 0.2231000000D+01 -0.4900589089D+00 0.4720000000D+00 0.1254268423D+01 S 1 1.00 0.000000000000 0.1631000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.6296000000D+01 -0.6356409792D-01 0.6333000000D+00 0.1014135467D+01 P 1 1.00 0.000000000000 0.1819000000D+00 0.1000000000D+01 **** There are 86 symmetry adapted cartesian basis functions of A symmetry. There are 84 symmetry adapted basis functions of A symmetry. 84 basis functions, 176 primitive gaussians, 86 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 328.3398396218 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 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= 595 NPrTT= 2563 LenC2= 595 LenP2D= 2208. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 84 RedAO= T EigKep= 8.48D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jfg17\2ND YEAR LAB\Project\Complexes\JFG_BROMINE_TRANS_OPTIMISED_FREQ1.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=7322829. 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) = -571.432830748 A.U. after 1 cycles NFock= 1 Conv=0.45D-08 -V/T= 2.1100 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 84 NBasis= 84 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 84 NOA= 34 NOB= 34 NVA= 50 NVB= 50 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 595 LenP2D= 2208. 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=7281773. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 6.30D-15 3.70D-09 XBig12= 8.90D+01 3.55D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 6.30D-15 3.70D-09 XBig12= 7.91D+00 8.49D-01. 24 vectors produced by pass 2 Test12= 6.30D-15 3.70D-09 XBig12= 4.21D-02 5.83D-02. 24 vectors produced by pass 3 Test12= 6.30D-15 3.70D-09 XBig12= 1.06D-04 3.59D-03. 24 vectors produced by pass 4 Test12= 6.30D-15 3.70D-09 XBig12= 3.23D-07 1.66D-04. 19 vectors produced by pass 5 Test12= 6.30D-15 3.70D-09 XBig12= 3.56D-10 5.96D-06. 5 vectors produced by pass 6 Test12= 6.30D-15 3.70D-09 XBig12= 2.81D-13 1.37D-07. 2 vectors produced by pass 7 Test12= 6.30D-15 3.70D-09 XBig12= 2.35D-16 4.08D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 146 with 27 vectors. Isotropic polarizability for W= 0.000000 96.80 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -56.16745 -56.16736 -4.25846 -4.25838 -2.81209 Alpha occ. eigenvalues -- -2.81201 -2.81155 -2.81146 -2.80997 -2.80989 Alpha occ. eigenvalues -- -0.86078 -0.84228 -0.83335 -0.83272 -0.83079 Alpha occ. eigenvalues -- -0.83062 -0.49734 -0.48959 -0.43883 -0.42905 Alpha occ. eigenvalues -- -0.42057 -0.40781 -0.40654 -0.38836 -0.37749 Alpha occ. eigenvalues -- -0.37537 -0.36304 -0.36207 -0.35984 -0.35343 Alpha occ. eigenvalues -- -0.35219 -0.34686 -0.34348 -0.34017 Alpha virt. eigenvalues -- -0.07821 -0.07194 -0.03380 0.01395 0.01409 Alpha virt. eigenvalues -- 0.02454 0.02623 0.04414 0.09163 0.11481 Alpha virt. eigenvalues -- 0.14304 0.14546 0.16913 0.17982 0.19298 Alpha virt. eigenvalues -- 0.21625 0.33104 0.36665 0.37956 0.43343 Alpha virt. eigenvalues -- 0.44401 0.44642 0.45154 0.47222 0.48044 Alpha virt. eigenvalues -- 0.48244 0.51754 0.52532 0.56398 0.59033 Alpha virt. eigenvalues -- 0.60481 0.64120 0.68810 0.70572 0.71760 Alpha virt. eigenvalues -- 0.72293 0.72806 0.73474 0.76536 0.77236 Alpha virt. eigenvalues -- 0.79416 0.80556 0.80804 0.90261 7.96973 Alpha virt. eigenvalues -- 8.22323 9.28348 9.31327 19.00898 19.75544 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -56.16745 -56.16736 -4.25846 -4.25838 -2.81209 1 1 Al 1S 0.99664 -0.03393 -0.26226 0.00806 0.00001 2 2S 0.01095 -0.00038 1.02619 -0.03156 -0.00003 3 2PX 0.00000 -0.00002 -0.00429 0.00017 -0.00617 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00193 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.99247 6 3S -0.00387 -0.00004 0.02783 -0.00070 0.00000 7 3PX -0.00019 0.00017 0.00002 -0.00055 -0.00020 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00006 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.03117 10 4S 0.00072 0.00019 -0.00915 0.00233 -0.00002 11 4PX -0.00013 -0.00003 0.00203 -0.00144 0.00006 12 4PY 0.00000 0.00000 0.00000 0.00000 -0.00001 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00775 14 5D 0 0.00023 0.00003 -0.00095 -0.00011 0.00001 15 5D+1 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 0.00000 0.00000 0.00000 71 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 8 Cl 1S 0.00000 0.00002 0.00000 0.00000 0.00000 78 2S 0.00002 0.00018 0.00000 -0.00008 0.00000 79 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PY 0.00000 -0.00008 0.00000 0.00000 0.00000 81 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 4PX 0.00000 0.00000 -0.00001 0.00000 0.00000 83 4PY -0.00009 -0.00107 0.00000 -0.00062 0.00000 84 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 66 67 68 69 70 66 4PX 0.48706 67 4PY 0.00000 0.35523 68 4PZ 0.00000 0.00000 0.57040 69 7 Cl 1S 0.00000 0.00000 0.00000 0.72345 70 2S 0.00000 0.00000 0.00000 0.43199 0.37468 71 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 4PX 0.00001 0.00000 0.00000 0.00000 0.00000 75 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 8 Cl 1S 0.00000 -0.00009 0.00000 0.00000 0.00000 78 2S 0.00000 -0.00107 0.00000 0.00000 0.00000 79 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 80 3PY 0.00000 -0.00062 0.00000 0.00000 0.00000 81 3PZ 0.00000 0.00000 -0.00003 0.00000 0.00000 82 4PX -0.00028 0.00000 0.00000 0.00000 0.00000 83 4PY 0.00000 -0.00657 0.00000 0.00000 0.00000 84 4PZ 0.00000 0.00000 -0.00075 0.00000 0.00000 71 72 73 74 75 71 3PX 0.52058 72 3PY 0.00000 0.47972 73 3PZ 0.00000 0.00000 0.53624 74 4PX 0.31934 0.00000 0.00000 0.48707 75 4PY 0.00000 0.26037 0.00000 0.00000 0.35507 76 4PZ 0.00000 0.00000 0.35240 0.00000 0.00000 77 8 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 81 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 4PZ 0.57035 77 8 Cl 1S 0.00000 0.72345 78 2S 0.00000 0.43199 0.37467 79 3PX 0.00000 0.00000 0.00000 0.52054 80 3PY 0.00000 0.00000 0.00000 0.00000 0.47975 81 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 4PX 0.00000 0.00000 0.00000 0.31931 0.00000 83 4PY 0.00000 0.00000 0.00000 0.00000 0.26044 84 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 81 3PZ 0.53623 82 4PX 0.00000 0.48703 83 4PY 0.00000 0.00000 0.35525 84 4PZ 0.35241 0.00000 0.00000 0.57040 Gross orbital populations: 1 1 1 Al 1S 1.99972 2 2S 1.99563 3 2PX 1.98727 4 2PY 1.98815 5 2PZ 1.98717 6 3S 0.85531 7 3PX 0.42538 8 3PY 0.51809 9 3PZ 0.34883 10 4S -0.05143 11 4PX 0.07630 12 4PY 0.02458 13 4PZ 0.06313 14 5D 0 0.04251 15 5D+1 0.07330 16 5D-1 0.04877 17 5D+2 0.08702 18 5D-2 0.09695 19 2 Al 1S 1.99972 20 2S 1.99563 21 2PX 1.98727 22 2PY 1.98815 23 2PZ 1.98717 24 3S 0.85531 25 3PX 0.42551 26 3PY 0.51799 27 3PZ 0.34901 28 4S -0.05152 29 4PX 0.07628 30 4PY 0.02463 31 4PZ 0.06310 32 5D 0 0.04255 33 5D+1 0.07338 34 5D-1 0.04876 35 5D+2 0.08700 36 5D-2 0.09696 37 3 Br 1S 0.48304 38 2S 1.48866 39 3PX 0.88770 40 3PY 1.01386 41 3PZ 0.90899 42 4PX 0.68747 43 4PY 0.91005 44 4PZ 0.73242 45 4 Br 1S 0.48304 46 2S 1.48868 47 3PX 0.88768 48 3PY 1.01384 49 3PZ 0.90894 50 4PX 0.68762 51 4PY 0.91010 52 4PZ 0.73249 53 5 Cl 1S 1.16588 54 2S 0.77379 55 3PX 0.88259 56 3PY 0.82693 57 3PZ 0.90665 58 4PX 0.88570 59 4PY 0.74430 60 4PZ 0.97452 61 6 Cl 1S 1.16588 62 2S 0.77381 63 3PX 0.88256 64 3PY 0.82694 65 3PZ 0.90664 66 4PX 0.88573 67 4PY 0.74444 68 4PZ 0.97457 69 7 Cl 1S 1.16588 70 2S 0.77379 71 3PX 0.88260 72 3PY 0.82691 73 3PZ 0.90665 74 4PX 0.88574 75 4PY 0.74426 76 4PZ 0.97452 77 8 Cl 1S 1.16588 78 2S 0.77381 79 3PX 0.88255 80 3PY 0.82695 81 3PZ 0.90664 82 4PX 0.88570 83 4PY 0.74446 84 4PZ 0.97457 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.338588 -0.047259 0.212103 0.211488 0.429225 -0.003338 2 Al -0.047259 11.338580 0.211644 0.212196 -0.003336 0.429200 3 Br 0.212103 0.211644 6.794745 -0.046809 -0.014867 -0.014880 4 Br 0.211488 0.212196 -0.046809 6.794993 -0.014866 -0.014877 5 Cl 0.429225 -0.003336 -0.014867 -0.014866 6.775346 0.000000 6 Cl -0.003338 0.429200 -0.014880 -0.014877 0.000000 6.775624 7 Cl 0.429223 -0.003336 -0.014866 -0.014870 -0.011154 0.000006 8 Cl -0.003338 0.429201 -0.014884 -0.014873 0.000006 -0.011168 7 8 1 Al 0.429223 -0.003338 2 Al -0.003336 0.429201 3 Br -0.014866 -0.014884 4 Br -0.014870 -0.014873 5 Cl -0.011154 0.000006 6 Cl 0.000006 -0.011168 7 Cl 6.775356 0.000000 8 Cl 0.000000 6.775625 Mulliken charges: 1 1 Al 0.433309 2 Al 0.433110 3 Br -0.112187 4 Br -0.112384 5 Cl -0.160354 6 Cl -0.160567 7 Cl -0.160359 8 Cl -0.160569 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.433309 2 Al 0.433110 3 Br -0.112187 4 Br -0.112384 5 Cl -0.160354 6 Cl -0.160567 7 Cl -0.160359 8 Cl -0.160569 APT charges: 1 1 Al 1.860026 2 Al 1.859828 3 Br -0.671236 4 Br -0.671295 5 Cl -0.594282 6 Cl -0.594379 7 Cl -0.594280 8 Cl -0.594383 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.860026 2 Al 1.859828 3 Br -0.671236 4 Br -0.671295 5 Cl -0.594282 6 Cl -0.594379 7 Cl -0.594280 8 Cl -0.594383 Electronic spatial extent (au): = 1781.3080 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0075 Y= -0.0002 Z= -0.0017 Tot= 0.0077 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.7725 YY= -114.9565 ZZ= -100.4753 XY= -0.0002 XZ= -0.0134 YZ= 0.0283 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.0377 YY= -4.2218 ZZ= 10.2595 XY= -0.0002 XZ= -0.0134 YZ= 0.0283 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0501 YYY= -0.0071 ZZZ= -0.0024 XYY= 0.0137 XXY= 0.0002 XXZ= 0.0009 XZZ= 0.0030 YZZ= -0.0016 YYZ= 0.0019 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2917.8271 YYYY= -1126.6311 ZZZZ= -701.8718 XXXY= 0.0001 XXXZ= -0.0702 YYYX= -0.0016 YYYZ= 0.3903 ZZZX= 0.0048 ZZZY= 0.4159 XXYY= -722.7454 XXZZ= -557.0981 YYZZ= -306.8594 XXYZ= 0.3208 YYXZ= 0.0122 ZZXY= -0.0001 N-N= 3.283398396218D+02 E-N=-1.983465072496D+03 KE= 5.148245926923D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -56.167453 79.224675 2 O -56.167362 79.224726 3 O -4.258464 10.837471 4 O -4.258378 10.837549 5 O -2.812093 9.814381 6 O -2.812007 9.814365 7 O -2.811547 9.805779 8 O -2.811461 9.805840 9 O -2.809975 9.800277 10 O -2.809888 9.800402 11 O -0.860780 0.494246 12 O -0.842285 0.585337 13 O -0.833354 0.557508 14 O -0.832721 0.484760 15 O -0.830789 0.586907 16 O -0.830615 0.588228 17 O -0.497336 0.926878 18 O -0.489590 0.859188 19 O -0.438834 0.706005 20 O -0.429045 0.885733 21 O -0.420567 0.843284 22 O -0.407810 0.878521 23 O -0.406537 0.993315 24 O -0.388355 0.768520 25 O -0.377494 0.679736 26 O -0.375375 0.784761 27 O -0.363039 0.823306 28 O -0.362069 0.803969 29 O -0.359839 0.838208 30 O -0.353434 0.867467 31 O -0.352190 0.857384 32 O -0.346861 0.888119 33 O -0.343475 0.860660 34 O -0.340168 0.884789 35 V -0.078213 1.301467 36 V -0.071945 1.671196 37 V -0.033797 1.020740 38 V 0.013946 0.859623 39 V 0.014094 0.924130 40 V 0.024539 0.747989 41 V 0.026230 1.213606 42 V 0.044138 0.839347 43 V 0.091629 0.912013 44 V 0.114809 0.883875 45 V 0.143037 1.284740 46 V 0.145465 1.062482 47 V 0.169130 1.412071 48 V 0.179818 1.278046 49 V 0.192985 1.330125 50 V 0.216252 0.715622 51 V 0.331036 1.215789 52 V 0.366651 1.262384 53 V 0.379564 1.256893 54 V 0.433428 1.188180 55 V 0.444009 1.234725 56 V 0.446415 1.238697 57 V 0.451544 1.199075 58 V 0.472223 1.362694 59 V 0.480445 1.419906 60 V 0.482442 1.360511 61 V 0.517540 1.214088 62 V 0.525317 1.328927 63 V 0.563979 1.395179 64 V 0.590330 1.327727 65 V 0.604813 1.339085 66 V 0.641204 1.380837 67 V 0.688099 1.608899 68 V 0.705722 1.629456 69 V 0.717604 1.659936 70 V 0.722935 1.723527 71 V 0.728057 1.680643 72 V 0.734744 1.761348 73 V 0.765361 1.857351 74 V 0.772365 1.836162 75 V 0.794160 1.692363 76 V 0.805564 1.740695 77 V 0.808038 1.694503 78 V 0.902611 1.749002 79 V 7.969727 2.870577 80 V 8.223229 2.960075 81 V 9.283481 3.151280 82 V 9.313266 3.222306 83 V 19.008977 4.368448 84 V 19.755436 4.447789 Total kinetic energy from orbitals= 5.148245926923D+02 Exact polarizability: 113.418 0.000 95.970 0.016 -0.028 81.027 Approx polarizability: 135.617 -0.001 132.715 0.041 -0.036 112.606 ******************************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: TRANS FREQ Storage needed: 21588 in NPA, 28558 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 -55.51940 2 Al 1 S Cor( 2S) 1.99964 -4.87433 3 Al 1 S Val( 3S) 0.66224 -0.23606 4 Al 1 S Ryd( 4S) 0.00163 0.23259 5 Al 1 px Cor( 2p) 1.99993 -2.80876 6 Al 1 px Val( 3p) 0.33964 -0.02498 7 Al 1 px Ryd( 4p) 0.00645 0.22494 8 Al 1 py Cor( 2p) 1.99996 -2.80567 9 Al 1 py Val( 3p) 0.33347 0.05110 10 Al 1 py Ryd( 4p) 0.00929 0.23479 11 Al 1 pz Cor( 2p) 1.99993 -2.81035 12 Al 1 pz Val( 3p) 0.33541 -0.06437 13 Al 1 pz Ryd( 4p) 0.00670 0.17807 14 Al 1 dxy Ryd( 3d) 0.01472 0.60038 15 Al 1 dxz Ryd( 3d) 0.01215 0.52592 16 Al 1 dyz Ryd( 3d) 0.00925 0.40856 17 Al 1 dx2y2 Ryd( 3d) 0.01532 0.48892 18 Al 1 dz2 Ryd( 3d) 0.00584 0.51161 19 Al 2 S Cor( 1S) 2.00000 -55.51939 20 Al 2 S Cor( 2S) 1.99964 -4.87416 21 Al 2 S Val( 3S) 0.66222 -0.23597 22 Al 2 S Ryd( 4S) 0.00163 0.23270 23 Al 2 px Cor( 2p) 1.99993 -2.80867 24 Al 2 px Val( 3p) 0.33970 -0.02485 25 Al 2 px Ryd( 4p) 0.00646 0.22506 26 Al 2 py Cor( 2p) 1.99996 -2.80559 27 Al 2 py Val( 3p) 0.33356 0.05102 28 Al 2 py Ryd( 4p) 0.00929 0.23483 29 Al 2 pz Cor( 2p) 1.99993 -2.81026 30 Al 2 pz Val( 3p) 0.33547 -0.06421 31 Al 2 pz Ryd( 4p) 0.00672 0.17816 32 Al 2 dxy Ryd( 3d) 0.01472 0.60052 33 Al 2 dxz Ryd( 3d) 0.01216 0.52603 34 Al 2 dyz Ryd( 3d) 0.00925 0.40862 35 Al 2 dx2y2 Ryd( 3d) 0.01532 0.48888 36 Al 2 dz2 Ryd( 3d) 0.00584 0.51167 37 Br 3 S Val( 4S) 1.86643 -0.76090 38 Br 3 S Ryd( 5S) 0.00022 18.99813 39 Br 3 px Val( 4p) 1.70592 -0.37556 40 Br 3 px Ryd( 5p) 0.00015 0.70226 41 Br 3 py Val( 4p) 1.94602 -0.36127 42 Br 3 py Ryd( 5p) 0.00026 0.56292 43 Br 3 pz Val( 4p) 1.79027 -0.38262 44 Br 3 pz Ryd( 5p) 0.00020 0.59455 45 Br 4 S Val( 4S) 1.86649 -0.76088 46 Br 4 S Ryd( 5S) 0.00022 18.99770 47 Br 4 px Val( 4p) 1.70596 -0.37551 48 Br 4 px Ryd( 5p) 0.00015 0.70228 49 Br 4 py Val( 4p) 1.94604 -0.36123 50 Br 4 py Ryd( 5p) 0.00026 0.56293 51 Br 4 pz Val( 4p) 1.79024 -0.38256 52 Br 4 pz Ryd( 5p) 0.00020 0.59459 53 Cl 5 S Val( 3S) 1.88692 -0.75762 54 Cl 5 S Ryd( 4S) 0.00036 8.14712 55 Cl 5 px Val( 3p) 1.87597 -0.34831 56 Cl 5 px Ryd( 4p) 0.00025 0.86172 57 Cl 5 py Val( 3p) 1.78615 -0.36468 58 Cl 5 py Ryd( 4p) 0.00060 0.88352 59 Cl 5 pz Val( 3p) 1.91884 -0.34278 60 Cl 5 pz Ryd( 4p) 0.00026 0.73049 61 Cl 6 S Val( 3S) 1.88693 -0.75752 62 Cl 6 S Ryd( 4S) 0.00036 8.14706 63 Cl 6 px Val( 3p) 1.87596 -0.34822 64 Cl 6 px Ryd( 4p) 0.00025 0.86178 65 Cl 6 py Val( 3p) 1.78619 -0.36457 66 Cl 6 py Ryd( 4p) 0.00060 0.88362 67 Cl 6 pz Val( 3p) 1.91887 -0.34269 68 Cl 6 pz Ryd( 4p) 0.00026 0.73058 69 Cl 7 S Val( 3S) 1.88692 -0.75762 70 Cl 7 S Ryd( 4S) 0.00036 8.14724 71 Cl 7 px Val( 3p) 1.87599 -0.34830 72 Cl 7 px Ryd( 4p) 0.00025 0.86170 73 Cl 7 py Val( 3p) 1.78612 -0.36469 74 Cl 7 py Ryd( 4p) 0.00060 0.88355 75 Cl 7 pz Val( 3p) 1.91884 -0.34278 76 Cl 7 pz Ryd( 4p) 0.00026 0.73049 77 Cl 8 S Val( 3S) 1.88693 -0.75752 78 Cl 8 S Ryd( 4S) 0.00036 8.14700 79 Cl 8 px Val( 3p) 1.87595 -0.34822 80 Cl 8 px Ryd( 4p) 0.00025 0.86180 81 Cl 8 py Val( 3p) 1.78620 -0.36457 82 Cl 8 py Ryd( 4p) 0.00060 0.88360 83 Cl 8 pz Val( 3p) 1.91888 -0.34269 84 Cl 8 pz Ryd( 4p) 0.00026 0.73058 [ 96 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Al 1 1.24843 9.99947 1.67076 0.08134 11.75157 Al 2 1.24820 9.99947 1.67095 0.08137 11.75180 Br 3 -0.30948 28.00000 7.30864 0.00083 35.30948 Br 4 -0.30956 28.00000 7.30873 0.00083 35.30956 Cl 5 -0.46936 10.00000 7.46787 0.00148 17.46936 Cl 6 -0.46944 10.00000 7.46795 0.00148 17.46944 Cl 7 -0.46936 10.00000 7.46788 0.00148 17.46936 Cl 8 -0.46944 10.00000 7.46795 0.00148 17.46944 ======================================================================= * Total * 0.00000 115.99895 47.83074 0.17031 164.00000 Natural Population -------------------------------------------------------- Effective Core 96.00000 Core 19.99895 ( 99.9947% of 20) Valence 47.83074 ( 99.6474% of 48) Natural Minimal Basis 163.82969 ( 99.8962% of 164) Natural Rydberg Basis 0.17031 ( 0.1038% of 164) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.66)3p( 1.01)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( 1.87)4p( 5.44) Br 4 [core]4S( 1.87)4p( 5.44) Cl 5 [core]3S( 1.89)3p( 5.58) Cl 6 [core]3S( 1.89)3p( 5.58) Cl 7 [core]3S( 1.89)3p( 5.58) Cl 8 [core]3S( 1.89)3p( 5.58) 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) 1.90 162.87233 1.12767 10 8 0 16 0 4 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 96.00000 Core 19.99893 ( 99.995% of 20) Valence Lewis 46.87340 ( 97.653% of 48) ================== ============================ Total Lewis 162.87233 ( 99.312% of 164) ----------------------------------------------------- Valence non-Lewis 0.92785 ( 0.566% of 164) Rydberg non-Lewis 0.19982 ( 0.122% of 164) ================== ============================ Total non-Lewis 1.12767 ( 0.688% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.95993) BD ( 1)Al 1 -Br 3 ( 14.74%) 0.3839*Al 1 s( 19.94%)p 3.86( 76.95%)d 0.16( 3.11%) 0.0000 -0.0008 0.4461 0.0193 0.0002 -0.5391 -0.0232 0.0000 -0.0014 -0.0001 -0.0002 -0.6891 -0.0593 0.0003 0.1462 0.0004 0.0833 0.0530 ( 85.26%) 0.9234*Br 3 s( 18.70%)p 4.35( 81.30%) 0.4325 -0.0028 0.7073 -0.0016 0.0012 0.0000 0.5591 0.0057 2. (1.95989) BD ( 1)Al 1 -Br 4 ( 14.71%) 0.3835*Al 1 s( 19.89%)p 3.87( 77.00%)d 0.16( 3.11%) 0.0000 -0.0008 0.4456 0.0196 0.0002 -0.5390 -0.0231 0.0000 0.0013 0.0001 0.0002 0.6895 0.0592 -0.0003 -0.1461 0.0003 0.0831 0.0530 ( 85.29%) 0.9235*Br 4 s( 18.68%)p 4.35( 81.32%) 0.4322 -0.0028 0.7072 -0.0017 -0.0011 0.0000 -0.5595 -0.0056 3. (1.97352) BD ( 1)Al 1 -Cl 5 ( 17.37%) 0.4168*Al 1 s( 30.04%)p 2.23( 66.89%)d 0.10( 3.08%) 0.0000 0.0000 0.5479 -0.0123 0.0000 0.4304 0.0312 0.0000 -0.6928 -0.0523 0.0000 0.0016 0.0001 -0.1315 0.0003 -0.0006 -0.0889 -0.0747 ( 82.63%) 0.9090*Cl 5 s( 27.72%)p 2.61( 72.28%) 0.5265 0.0083 -0.4292 -0.0077 0.7336 0.0173 -0.0020 0.0000 4. (1.97352) BD ( 1)Al 1 -Cl 7 ( 17.37%) 0.4168*Al 1 s( 30.04%)p 2.23( 66.89%)d 0.10( 3.08%) 0.0000 0.0000 0.5479 -0.0123 0.0000 0.4303 0.0312 0.0000 0.6928 0.0523 0.0000 -0.0012 -0.0001 0.1315 -0.0002 -0.0003 -0.0890 -0.0747 ( 82.63%) 0.9090*Cl 7 s( 27.72%)p 2.61( 72.28%) 0.5265 0.0083 -0.4291 -0.0077 -0.7337 -0.0173 0.0009 0.0000 5. (1.95993) BD ( 1)Al 2 -Br 3 ( 14.72%) 0.3836*Al 2 s( 19.90%)p 3.87( 76.99%)d 0.16( 3.11%) 0.0000 0.0008 -0.4457 -0.0195 0.0002 -0.5390 -0.0231 0.0000 0.0014 0.0001 0.0002 0.6894 0.0593 0.0003 0.1462 -0.0004 -0.0832 -0.0531 ( 85.28%) 0.9235*Br 3 s( 18.71%)p 4.34( 81.29%) -0.4325 0.0028 0.7069 -0.0017 -0.0012 0.0000 -0.5596 -0.0056 6. (1.95997) BD ( 1)Al 2 -Br 4 ( 14.75%) 0.3840*Al 2 s( 19.94%)p 3.86( 76.94%)d 0.16( 3.11%) 0.0000 0.0008 -0.4462 -0.0193 0.0002 -0.5389 -0.0232 0.0000 -0.0013 -0.0001 -0.0002 -0.6892 -0.0593 -0.0003 -0.1462 -0.0003 -0.0832 -0.0531 ( 85.25%) 0.9233*Br 4 s( 18.72%)p 4.34( 81.28%) -0.4327 0.0029 0.7070 -0.0016 0.0011 0.0000 0.5594 0.0057 7. (1.97354) BD ( 1)Al 2 -Cl 6 ( 17.37%) 0.4168*Al 2 s( 30.03%)p 2.23( 66.90%)d 0.10( 3.08%) 0.0000 0.0000 0.5478 -0.0122 0.0000 -0.4304 -0.0312 0.0000 0.6928 0.0523 0.0000 -0.0016 -0.0001 -0.1315 0.0003 -0.0006 -0.0889 -0.0747 ( 82.63%) 0.9090*Cl 6 s( 27.72%)p 2.61( 72.28%) 0.5265 0.0083 0.4293 0.0077 -0.7336 -0.0173 0.0019 0.0000 8. (1.97354) BD ( 1)Al 2 -Cl 8 ( 17.37%) 0.4168*Al 2 s( 30.03%)p 2.23( 66.90%)d 0.10( 3.08%) 0.0000 0.0000 0.5478 -0.0122 0.0000 -0.4305 -0.0312 0.0000 -0.6928 -0.0523 0.0000 0.0011 0.0001 0.1315 -0.0002 -0.0003 -0.0889 -0.0747 ( 82.63%) 0.9090*Cl 8 s( 27.72%)p 2.61( 72.28%) 0.5265 0.0083 0.4294 0.0077 0.7335 0.0173 -0.0009 0.0000 9. (2.00000) CR ( 1)Al 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99964) CR ( 2)Al 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0007 0.0000 0.0000 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 11. (1.99994) CR ( 3)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 -1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99997) CR ( 4)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99993) 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. (1.99964) CR ( 2)Al 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0007 0.0000 0.0000 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 16. (1.99994) CR ( 3)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99997) CR ( 4)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99993) 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. (1.97820) LP ( 1)Br 3 s( 62.59%)p 0.60( 37.41%) 0.7911 0.0035 -0.0002 0.0000 -0.0012 0.0000 -0.6117 0.0008 20. (1.94603) LP ( 2)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0021 -0.0021 0.0000 21. (1.97822) LP ( 1)Br 4 s( 62.60%)p 0.60( 37.40%) 0.7912 0.0035 0.0003 0.0000 0.0012 0.0000 0.6115 -0.0008 22. (1.94605) LP ( 2)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0021 -0.0020 0.0000 23. (1.97942) LP ( 1)Cl 5 s( 72.22%)p 0.38( 27.78%) 0.8498 -0.0046 0.2399 0.0016 -0.4693 -0.0031 0.0012 0.0000 24. (1.92432) LP ( 2)Cl 5 s( 0.06%)p99.99( 99.94%) 0.0255 0.0000 0.8707 -0.0059 0.4911 -0.0032 0.0033 0.0000 25. (1.91899) LP ( 3)Cl 5 s( 0.00%)p 1.00(100.00%) -0.0001 0.0000 -0.0040 0.0000 0.0004 0.0000 1.0000 -0.0088 26. (1.97943) LP ( 1)Cl 6 s( 72.21%)p 0.38( 27.79%) 0.8498 -0.0046 -0.2399 -0.0016 0.4693 0.0031 -0.0012 0.0000 27. (1.92434) LP ( 2)Cl 6 s( 0.06%)p99.99( 99.94%) 0.0255 0.0000 -0.8706 0.0059 -0.4912 0.0032 -0.0025 0.0000 28. (1.91902) LP ( 3)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0033 0.0000 0.0008 0.0000 1.0000 -0.0088 29. (1.97942) LP ( 1)Cl 7 s( 72.22%)p 0.38( 27.78%) 0.8498 -0.0046 0.2398 0.0016 0.4694 0.0031 -0.0006 0.0000 30. (1.92432) LP ( 2)Cl 7 s( 0.06%)p99.99( 99.94%) 0.0255 0.0000 0.8708 -0.0059 -0.4910 0.0032 0.0048 0.0000 31. (1.91899) LP ( 3)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0037 0.0000 0.0033 0.0000 0.9999 -0.0088 32. (1.97943) LP ( 1)Cl 8 s( 72.21%)p 0.38( 27.79%) 0.8498 -0.0046 -0.2400 -0.0016 -0.4693 -0.0031 0.0007 0.0000 33. (1.92435) LP ( 2)Cl 8 s( 0.06%)p99.99( 99.94%) 0.0255 0.0000 -0.8706 0.0059 0.4913 -0.0032 -0.0037 0.0000 34. (1.91902) LP ( 3)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0027 0.0000 0.0028 0.0000 1.0000 -0.0088 35. (0.02767) RY*( 1)Al 1 s( 0.14%)p99.99( 25.27%)d99.99( 74.59%) 0.0000 0.0000 0.0374 0.0046 0.0000 0.2055 -0.4587 0.0000 0.0000 -0.0001 0.0000 0.0024 -0.0054 0.0001 0.0083 0.0026 0.8086 0.3032 36. (0.02509) RY*( 2)Al 1 s( 0.00%)p 1.00( 30.24%)d 2.31( 69.76%) 0.0000 0.0000 0.0005 0.0006 0.0000 0.0021 -0.0044 0.0000 -0.0004 0.0009 0.0000 -0.2204 0.5038 -0.0018 -0.8352 0.0000 0.0084 0.0030 37. (0.02237) RY*( 3)Al 1 s( 0.00%)p 1.00( 36.13%)d 1.77( 63.87%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.1947 0.5687 0.0000 0.0004 -0.0010 0.7992 -0.0017 0.0014 -0.0001 0.0000 38. (0.00925) RY*( 4)Al 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0006 0.0000 0.0000 0.0000 -0.0013 -0.0001 1.0000 -0.0020 -0.0034 39. (0.00442) RY*( 5)Al 1 s( 0.00%)p 1.00( 67.33%)d 0.49( 32.67%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0466 0.8192 0.0000 -0.0001 -0.0016 -0.5716 0.0012 -0.0002 0.0001 -0.0001 40. (0.00377) RY*( 6)Al 1 s( 9.84%)p 2.10( 20.70%)d 7.06( 69.46%) 0.0000 0.0000 0.0160 0.3133 0.0000 0.0293 -0.4540 0.0000 0.0000 0.0000 0.0000 -0.0002 -0.0037 -0.0001 -0.0022 0.0012 -0.5136 0.6564 41. (0.00263) RY*( 7)Al 1 s( 0.00%)p 1.00( 74.03%)d 0.35( 25.97%) 0.0000 0.0000 0.0001 0.0016 0.0000 0.0004 0.0006 0.0000 0.0001 0.0016 0.0000 0.0341 0.8597 0.0010 0.5096 0.0001 -0.0013 0.0052 42. (0.00205) RY*( 8)Al 1 s( 4.35%)p11.17( 48.61%)d10.80( 47.03%) 0.0000 0.0000 -0.0182 0.2079 0.0000 -0.0634 -0.6943 0.0000 0.0000 -0.0001 0.0000 0.0002 0.0030 0.0000 0.0017 -0.0026 -0.1253 -0.6743 43. (0.00104) RY*( 9)Al 1 s( 85.76%)p 0.12( 9.97%)d 0.05( 4.27%) 0.0000 0.0000 -0.0057 0.9261 0.0000 0.0373 0.3135 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0012 0.0000 0.0000 0.0002 0.1920 -0.0764 44. (0.02767) RY*( 1)Al 2 s( 0.14%)p99.99( 25.30%)d99.99( 74.56%) 0.0000 0.0000 0.0374 0.0041 0.0000 -0.2055 0.4591 0.0000 0.0000 0.0000 0.0000 -0.0019 0.0044 0.0000 0.0066 0.0026 0.8084 0.3034 45. (0.02511) RY*( 2)Al 2 s( 0.00%)p 1.00( 30.27%)d 2.30( 69.73%) 0.0000 0.0000 0.0004 0.0003 0.0000 -0.0017 0.0036 0.0000 0.0004 -0.0009 0.0000 0.2204 -0.5041 -0.0019 -0.8350 0.0001 0.0068 0.0023 46. (0.02237) RY*( 3)Al 2 s( 0.00%)p 1.00( 36.11%)d 1.77( 63.89%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1946 -0.5685 0.0000 -0.0003 0.0010 0.7993 -0.0018 0.0013 0.0000 0.0000 47. (0.00924) RY*( 4)Al 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0004 0.0000 0.0000 0.0000 -0.0013 0.0001 1.0000 -0.0020 -0.0034 48. (0.00442) RY*( 5)Al 2 s( 0.00%)p 1.00( 67.35%)d 0.48( 32.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0466 0.8193 0.0000 -0.0001 -0.0015 0.5714 -0.0012 0.0004 0.0001 -0.0001 49. (0.00378) RY*( 6)Al 2 s( 9.77%)p 2.11( 20.60%)d 7.13( 69.63%) 0.0000 0.0000 0.0160 0.3121 0.0000 -0.0293 0.4529 0.0000 0.0000 0.0001 0.0000 0.0002 0.0031 0.0001 -0.0021 0.0012 -0.5138 0.6576 50. (0.00263) RY*( 7)Al 2 s( 0.00%)p 1.00( 74.00%)d 0.35( 26.00%) 0.0000 0.0000 0.0001 0.0012 0.0000 -0.0004 -0.0010 0.0000 -0.0001 -0.0016 0.0000 -0.0342 -0.8596 0.0010 0.5098 0.0000 -0.0010 0.0049 51. (0.00205) RY*( 8)Al 2 s( 4.45%)p10.94( 48.65%)d10.55( 46.91%) 0.0000 0.0000 -0.0181 0.2101 0.0000 0.0633 0.6946 0.0000 0.0000 -0.0001 0.0000 -0.0002 -0.0031 0.0000 0.0019 -0.0025 -0.1259 -0.6732 52. (0.00104) RY*( 9)Al 2 s( 85.74%)p 0.12( 10.00%)d 0.05( 4.25%) 0.0000 0.0000 -0.0057 0.9260 0.0000 -0.0375 -0.3141 0.0000 0.0000 0.0000 0.0000 0.0001 0.0010 0.0000 -0.0001 0.0002 0.1923 -0.0745 53. (0.00027) RY*( 1)Br 3 s( 55.68%)p 0.80( 44.32%) -0.0039 0.7462 0.0000 -0.0001 0.0000 0.0027 0.0001 0.6657 54. (0.00025) RY*( 2)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0011 0.0000 0.0000 -0.0021 -1.0000 0.0000 0.0029 55. (0.00015) RY*( 3)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0011 0.0023 1.0000 0.0000 0.0000 0.0000 -0.0011 56. (0.00001) RY*( 4)Br 3 s( 44.32%)p 1.26( 55.68%) 57. (0.00027) RY*( 1)Br 4 s( 55.63%)p 0.80( 44.37%) -0.0039 0.7459 0.0001 0.0006 0.0000 -0.0018 -0.0001 -0.6661 58. (0.00025) RY*( 2)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0004 0.0000 -0.0001 0.0021 1.0000 0.0000 -0.0023 59. (0.00015) RY*( 3)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0019 -0.0023 -1.0000 0.0000 -0.0001 0.0000 0.0012 60. (0.00001) RY*( 4)Br 4 s( 44.37%)p 1.25( 55.63%) 61. (0.00025) RY*( 1)Cl 5 s( 70.94%)p 0.41( 29.06%) 0.0031 0.8423 0.0005 0.3983 0.0014 -0.3632 0.0000 0.0004 62. (0.00012) RY*( 2)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0005 0.0000 -0.0005 0.0000 0.0018 0.0088 1.0000 63. (0.00007) RY*( 3)Cl 5 s( 0.41%)p99.99( 99.59%) 64. (0.00004) RY*( 4)Cl 5 s( 28.64%)p 2.49( 71.36%) 65. (0.00025) RY*( 1)Cl 6 s( 70.91%)p 0.41( 29.09%) 0.0031 0.8421 -0.0005 -0.3987 -0.0014 0.3632 0.0000 -0.0003 66. (0.00012) RY*( 2)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0006 0.0000 0.0003 0.0000 -0.0018 -0.0088 -1.0000 67. (0.00007) RY*( 3)Cl 6 s( 0.41%)p99.99( 99.59%) 68. (0.00004) RY*( 4)Cl 6 s( 28.68%)p 2.49( 71.32%) 69. (0.00025) RY*( 1)Cl 7 s( 70.94%)p 0.41( 29.06%) 0.0031 0.8423 0.0005 0.3982 -0.0014 0.3633 0.0000 -0.0011 70. (0.00012) RY*( 2)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0006 0.0000 -0.0005 0.0000 0.0022 0.0088 1.0000 71. (0.00007) RY*( 3)Cl 7 s( 0.41%)p99.99( 99.59%) 72. (0.00004) RY*( 4)Cl 7 s( 28.64%)p 2.49( 71.36%) 73. (0.00025) RY*( 1)Cl 8 s( 70.91%)p 0.41( 29.09%) 0.0031 0.8421 -0.0005 -0.3988 0.0014 -0.3631 0.0000 0.0012 74. (0.00012) RY*( 2)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0007 0.0000 0.0003 0.0000 -0.0022 -0.0088 -1.0000 75. (0.00007) RY*( 3)Cl 8 s( 0.41%)p99.99( 99.59%) 76. (0.00004) RY*( 4)Cl 8 s( 28.68%)p 2.49( 71.32%) 77. (0.14275) BD*( 1)Al 1 -Br 3 ( 85.26%) 0.9234*Al 1 s( 19.94%)p 3.86( 76.95%)d 0.16( 3.11%) 0.0000 -0.0008 0.4461 0.0193 0.0002 -0.5391 -0.0232 0.0000 -0.0014 -0.0001 -0.0002 -0.6891 -0.0593 0.0003 0.1462 0.0004 0.0833 0.0530 ( 14.74%) -0.3839*Br 3 s( 18.70%)p 4.35( 81.30%) 0.4325 -0.0028 0.7073 -0.0016 0.0012 0.0000 0.5591 0.0057 78. (0.14306) BD*( 1)Al 1 -Br 4 ( 85.29%) 0.9235*Al 1 s( 19.89%)p 3.87( 77.00%)d 0.16( 3.11%) 0.0000 -0.0008 0.4456 0.0196 0.0002 -0.5390 -0.0231 0.0000 0.0013 0.0001 0.0002 0.6895 0.0592 -0.0003 -0.1461 0.0003 0.0831 0.0530 ( 14.71%) -0.3835*Br 4 s( 18.68%)p 4.35( 81.32%) 0.4322 -0.0028 0.7072 -0.0017 -0.0011 0.0000 -0.5595 -0.0056 79. (0.08907) BD*( 1)Al 1 -Cl 5 ( 82.63%) 0.9090*Al 1 s( 30.04%)p 2.23( 66.89%)d 0.10( 3.08%) 0.0000 0.0000 0.5479 -0.0123 0.0000 0.4304 0.0312 0.0000 -0.6928 -0.0523 0.0000 0.0016 0.0001 -0.1315 0.0003 -0.0006 -0.0889 -0.0747 ( 17.37%) -0.4168*Cl 5 s( 27.72%)p 2.61( 72.28%) 0.5265 0.0083 -0.4292 -0.0077 0.7336 0.0173 -0.0020 0.0000 80. (0.08908) BD*( 1)Al 1 -Cl 7 ( 82.63%) 0.9090*Al 1 s( 30.04%)p 2.23( 66.89%)d 0.10( 3.08%) 0.0000 0.0000 0.5479 -0.0123 0.0000 0.4303 0.0312 0.0000 0.6928 0.0523 0.0000 -0.0012 -0.0001 0.1315 -0.0002 -0.0003 -0.0890 -0.0747 ( 17.37%) -0.4168*Cl 7 s( 27.72%)p 2.61( 72.28%) 0.5265 0.0083 -0.4291 -0.0077 -0.7337 -0.0173 0.0009 0.0000 81. (0.14297) BD*( 1)Al 2 -Br 3 ( 85.28%) 0.9235*Al 2 s( 19.90%)p 3.87( 76.99%)d 0.16( 3.11%) 0.0000 0.0008 -0.4457 -0.0195 0.0002 -0.5390 -0.0231 0.0000 0.0014 0.0001 0.0002 0.6894 0.0593 0.0003 0.1462 -0.0004 -0.0832 -0.0531 ( 14.72%) -0.3836*Br 3 s( 18.71%)p 4.34( 81.29%) -0.4325 0.0028 0.7069 -0.0017 -0.0012 0.0000 -0.5596 -0.0056 82. (0.14270) BD*( 1)Al 2 -Br 4 ( 85.25%) 0.9233*Al 2 s( 19.94%)p 3.86( 76.94%)d 0.16( 3.11%) 0.0000 0.0008 -0.4462 -0.0193 0.0002 -0.5389 -0.0232 0.0000 -0.0013 -0.0001 -0.0002 -0.6892 -0.0593 -0.0003 -0.1462 -0.0003 -0.0832 -0.0531 ( 14.75%) -0.3840*Br 4 s( 18.72%)p 4.34( 81.28%) -0.4327 0.0029 0.7070 -0.0016 0.0011 0.0000 0.5594 0.0057 83. (0.08911) BD*( 1)Al 2 -Cl 6 ( 82.63%) 0.9090*Al 2 s( 30.03%)p 2.23( 66.90%)d 0.10( 3.08%) 0.0000 0.0000 0.5478 -0.0122 0.0000 -0.4304 -0.0312 0.0000 0.6928 0.0523 0.0000 -0.0016 -0.0001 -0.1315 0.0003 -0.0006 -0.0889 -0.0747 ( 17.37%) -0.4168*Cl 6 s( 27.72%)p 2.61( 72.28%) 0.5265 0.0083 0.4293 0.0077 -0.7336 -0.0173 0.0019 0.0000 84. (0.08911) BD*( 1)Al 2 -Cl 8 ( 82.63%) 0.9090*Al 2 s( 30.03%)p 2.23( 66.90%)d 0.10( 3.08%) 0.0000 0.0000 0.5478 -0.0122 0.0000 -0.4305 -0.0312 0.0000 -0.6928 -0.0523 0.0000 0.0011 0.0001 0.1315 -0.0002 -0.0003 -0.0889 -0.0747 ( 17.37%) -0.4168*Cl 8 s( 27.72%)p 2.61( 72.28%) 0.5265 0.0083 0.4294 0.0077 0.7335 0.0173 -0.0009 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Al 1 -Br 3 136.0 180.1 143.1 180.2 7.1 51.3 0.1 7.3 2. BD ( 1)Al 1 -Br 4 44.0 179.9 36.9 179.9 7.1 128.7 359.9 7.3 3. BD ( 1)Al 1 -Cl 5 89.9 299.4 89.9 301.8 2.3 -- -- -- 4. BD ( 1)Al 1 -Cl 7 90.1 60.6 90.1 58.2 2.3 -- -- -- 5. BD ( 1)Al 2 -Br 3 136.0 359.9 143.1 359.8 7.1 51.3 179.9 7.3 6. BD ( 1)Al 2 -Br 4 44.0 0.1 36.9 0.1 7.1 128.7 180.1 7.3 7. BD ( 1)Al 2 -Cl 6 90.1 119.5 90.1 121.8 2.3 -- -- -- 8. BD ( 1)Al 2 -Cl 8 89.9 240.5 89.9 238.2 2.3 -- -- -- 19. LP ( 1)Br 3 -- -- 179.9 261.7 -- -- -- -- 20. LP ( 2)Br 3 -- -- 90.1 90.0 -- -- -- -- 21. LP ( 1)Br 4 -- -- 0.1 75.4 -- -- -- -- 22. LP ( 2)Br 4 -- -- 90.1 90.0 -- -- -- -- 23. LP ( 1)Cl 5 -- -- 89.9 297.1 -- -- -- -- 24. LP ( 2)Cl 5 -- -- 89.8 29.4 -- -- -- -- 25. LP ( 3)Cl 5 -- -- 0.2 173.9 -- -- -- -- 26. LP ( 1)Cl 6 -- -- 90.1 117.1 -- -- -- -- 27. LP ( 2)Cl 6 -- -- 90.1 209.4 -- -- -- -- 28. LP ( 3)Cl 6 -- -- 0.2 166.9 -- -- -- -- 29. LP ( 1)Cl 7 -- -- 90.1 62.9 -- -- -- -- 30. LP ( 2)Cl 7 -- -- 89.7 330.6 -- -- -- -- 31. LP ( 3)Cl 7 -- -- 0.3 138.2 -- -- -- -- 32. LP ( 1)Cl 8 -- -- 89.9 242.9 -- -- -- -- 33. LP ( 2)Cl 8 -- -- 90.2 150.6 -- -- -- -- 34. LP ( 3)Cl 8 -- -- 0.2 134.1 -- -- -- -- 77. BD*( 1)Al 1 -Br 3 136.0 180.1 143.1 180.2 7.1 51.3 0.1 7.3 78. BD*( 1)Al 1 -Br 4 44.0 179.9 36.9 179.9 7.1 128.7 359.9 7.3 81. BD*( 1)Al 2 -Br 3 136.0 359.9 143.1 359.8 7.1 51.3 179.9 7.3 82. BD*( 1)Al 2 -Br 4 44.0 0.1 36.9 0.1 7.1 128.7 180.1 7.3 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Al 1 -Br 3 / 44. RY*( 1)Al 2 0.60 1.05 0.022 1. BD ( 1)Al 1 -Br 3 / 49. RY*( 6)Al 2 0.71 0.90 0.023 1. BD ( 1)Al 1 -Br 3 / 78. BD*( 1)Al 1 -Br 4 3.10 0.53 0.037 1. BD ( 1)Al 1 -Br 3 / 79. BD*( 1)Al 1 -Cl 5 1.99 0.65 0.033 1. BD ( 1)Al 1 -Br 3 / 80. BD*( 1)Al 1 -Cl 7 1.99 0.65 0.033 1. BD ( 1)Al 1 -Br 3 / 81. BD*( 1)Al 2 -Br 3 0.66 0.53 0.017 1. BD ( 1)Al 1 -Br 3 / 82. BD*( 1)Al 2 -Br 4 2.17 0.54 0.031 1. BD ( 1)Al 1 -Br 3 / 83. BD*( 1)Al 2 -Cl 6 0.68 0.65 0.019 1. BD ( 1)Al 1 -Br 3 / 84. BD*( 1)Al 2 -Cl 8 0.68 0.65 0.019 2. BD ( 1)Al 1 -Br 4 / 44. RY*( 1)Al 2 0.61 1.05 0.023 2. BD ( 1)Al 1 -Br 4 / 49. RY*( 6)Al 2 0.72 0.90 0.023 2. BD ( 1)Al 1 -Br 4 / 77. BD*( 1)Al 1 -Br 3 3.09 0.53 0.037 2. BD ( 1)Al 1 -Br 4 / 79. BD*( 1)Al 1 -Cl 5 1.98 0.65 0.033 2. BD ( 1)Al 1 -Br 4 / 80. BD*( 1)Al 1 -Cl 7 1.98 0.65 0.033 2. BD ( 1)Al 1 -Br 4 / 81. BD*( 1)Al 2 -Br 3 2.18 0.53 0.031 2. BD ( 1)Al 1 -Br 4 / 82. BD*( 1)Al 2 -Br 4 0.66 0.53 0.017 2. BD ( 1)Al 1 -Br 4 / 83. BD*( 1)Al 2 -Cl 6 0.68 0.65 0.019 2. BD ( 1)Al 1 -Br 4 / 84. BD*( 1)Al 2 -Cl 8 0.68 0.65 0.019 3. BD ( 1)Al 1 -Cl 5 / 77. BD*( 1)Al 1 -Br 3 2.30 0.62 0.035 3. BD ( 1)Al 1 -Cl 5 / 78. BD*( 1)Al 1 -Br 4 2.31 0.62 0.035 3. BD ( 1)Al 1 -Cl 5 / 80. BD*( 1)Al 1 -Cl 7 1.91 0.74 0.034 4. BD ( 1)Al 1 -Cl 7 / 77. BD*( 1)Al 1 -Br 3 2.30 0.62 0.035 4. BD ( 1)Al 1 -Cl 7 / 78. BD*( 1)Al 1 -Br 4 2.31 0.62 0.035 4. BD ( 1)Al 1 -Cl 7 / 79. BD*( 1)Al 1 -Cl 5 1.91 0.74 0.034 5. BD ( 1)Al 2 -Br 3 / 35. RY*( 1)Al 1 0.62 1.05 0.023 5. BD ( 1)Al 2 -Br 3 / 40. RY*( 6)Al 1 0.72 0.90 0.023 5. BD ( 1)Al 2 -Br 3 / 77. BD*( 1)Al 1 -Br 3 0.66 0.53 0.017 5. BD ( 1)Al 2 -Br 3 / 78. BD*( 1)Al 1 -Br 4 2.18 0.53 0.031 5. BD ( 1)Al 2 -Br 3 / 79. BD*( 1)Al 1 -Cl 5 0.68 0.65 0.019 5. BD ( 1)Al 2 -Br 3 / 80. BD*( 1)Al 1 -Cl 7 0.68 0.65 0.019 5. BD ( 1)Al 2 -Br 3 / 82. BD*( 1)Al 2 -Br 4 3.09 0.54 0.037 5. BD ( 1)Al 2 -Br 3 / 83. BD*( 1)Al 2 -Cl 6 1.98 0.65 0.033 5. BD ( 1)Al 2 -Br 3 / 84. BD*( 1)Al 2 -Cl 8 1.98 0.65 0.033 6. BD ( 1)Al 2 -Br 4 / 35. RY*( 1)Al 1 0.60 1.05 0.022 6. BD ( 1)Al 2 -Br 4 / 40. RY*( 6)Al 1 0.71 0.90 0.023 6. BD ( 1)Al 2 -Br 4 / 77. BD*( 1)Al 1 -Br 3 2.16 0.54 0.031 6. BD ( 1)Al 2 -Br 4 / 78. BD*( 1)Al 1 -Br 4 0.67 0.53 0.017 6. BD ( 1)Al 2 -Br 4 / 79. BD*( 1)Al 1 -Cl 5 0.68 0.65 0.019 6. BD ( 1)Al 2 -Br 4 / 80. BD*( 1)Al 1 -Cl 7 0.68 0.65 0.019 6. BD ( 1)Al 2 -Br 4 / 81. BD*( 1)Al 2 -Br 3 3.10 0.54 0.037 6. BD ( 1)Al 2 -Br 4 / 83. BD*( 1)Al 2 -Cl 6 1.99 0.65 0.033 6. BD ( 1)Al 2 -Br 4 / 84. BD*( 1)Al 2 -Cl 8 1.98 0.65 0.033 7. BD ( 1)Al 2 -Cl 6 / 81. BD*( 1)Al 2 -Br 3 2.31 0.62 0.035 7. BD ( 1)Al 2 -Cl 6 / 82. BD*( 1)Al 2 -Br 4 2.30 0.62 0.035 7. BD ( 1)Al 2 -Cl 6 / 84. BD*( 1)Al 2 -Cl 8 1.91 0.74 0.034 8. BD ( 1)Al 2 -Cl 8 / 81. BD*( 1)Al 2 -Br 3 2.31 0.62 0.035 8. BD ( 1)Al 2 -Cl 8 / 82. BD*( 1)Al 2 -Br 4 2.30 0.62 0.035 8. BD ( 1)Al 2 -Cl 8 / 83. BD*( 1)Al 2 -Cl 6 1.91 0.74 0.034 10. CR ( 2)Al 1 / 81. BD*( 1)Al 2 -Br 3 0.65 4.87 0.052 10. CR ( 2)Al 1 / 82. BD*( 1)Al 2 -Br 4 0.64 4.87 0.052 15. CR ( 2)Al 2 / 77. BD*( 1)Al 1 -Br 3 0.65 4.87 0.052 15. CR ( 2)Al 2 / 78. BD*( 1)Al 1 -Br 4 0.65 4.87 0.052 19. LP ( 1)Br 3 / 36. RY*( 2)Al 1 1.56 1.06 0.036 19. LP ( 1)Br 3 / 45. RY*( 2)Al 2 1.59 1.06 0.037 19. LP ( 1)Br 3 / 53. RY*( 1)Br 3 1.01 12.65 0.102 19. LP ( 1)Br 3 / 56. RY*( 4)Br 3 0.93 8.16 0.078 20. LP ( 2)Br 3 / 37. RY*( 3)Al 1 0.99 0.92 0.027 20. LP ( 2)Br 3 / 46. RY*( 3)Al 2 0.98 0.92 0.027 20. LP ( 2)Br 3 / 61. RY*( 1)Cl 5 0.59 7.65 0.061 20. LP ( 2)Br 3 / 65. RY*( 1)Cl 6 0.59 7.64 0.061 20. LP ( 2)Br 3 / 69. RY*( 1)Cl 7 0.59 7.65 0.061 20. LP ( 2)Br 3 / 73. RY*( 1)Cl 8 0.59 7.64 0.061 20. LP ( 2)Br 3 / 79. BD*( 1)Al 1 -Cl 5 3.53 0.47 0.037 20. LP ( 2)Br 3 / 80. BD*( 1)Al 1 -Cl 7 3.53 0.47 0.037 20. LP ( 2)Br 3 / 83. BD*( 1)Al 2 -Cl 6 3.52 0.47 0.037 20. LP ( 2)Br 3 / 84. BD*( 1)Al 2 -Cl 8 3.52 0.47 0.037 21. LP ( 1)Br 4 / 36. RY*( 2)Al 1 1.59 1.06 0.037 21. LP ( 1)Br 4 / 45. RY*( 2)Al 2 1.56 1.06 0.036 21. LP ( 1)Br 4 / 57. RY*( 1)Br 4 1.01 12.64 0.102 21. LP ( 1)Br 4 / 60. RY*( 4)Br 4 0.93 8.17 0.078 22. LP ( 2)Br 4 / 37. RY*( 3)Al 1 0.98 0.92 0.027 22. LP ( 2)Br 4 / 46. RY*( 3)Al 2 0.99 0.92 0.027 22. LP ( 2)Br 4 / 61. RY*( 1)Cl 5 0.59 7.65 0.061 22. LP ( 2)Br 4 / 65. RY*( 1)Cl 6 0.59 7.64 0.061 22. LP ( 2)Br 4 / 69. RY*( 1)Cl 7 0.59 7.65 0.061 22. LP ( 2)Br 4 / 73. RY*( 1)Cl 8 0.59 7.64 0.061 22. LP ( 2)Br 4 / 79. BD*( 1)Al 1 -Cl 5 3.51 0.47 0.037 22. LP ( 2)Br 4 / 80. BD*( 1)Al 1 -Cl 7 3.52 0.47 0.037 22. LP ( 2)Br 4 / 83. BD*( 1)Al 2 -Cl 6 3.54 0.47 0.037 22. LP ( 2)Br 4 / 84. BD*( 1)Al 2 -Cl 8 3.53 0.47 0.037 23. LP ( 1)Cl 5 / 35. RY*( 1)Al 1 0.55 1.14 0.022 23. LP ( 1)Cl 5 / 37. RY*( 3)Al 1 2.03 1.19 0.044 23. LP ( 1)Cl 5 / 39. RY*( 5)Al 1 0.59 0.90 0.021 23. LP ( 1)Cl 5 / 61. RY*( 1)Cl 5 0.84 7.92 0.073 23. LP ( 1)Cl 5 / 64. RY*( 4)Cl 5 0.52 2.47 0.032 23. LP ( 1)Cl 5 / 80. BD*( 1)Al 1 -Cl 7 1.11 0.75 0.026 24. LP ( 2)Cl 5 / 35. RY*( 1)Al 1 3.15 0.84 0.047 24. LP ( 2)Cl 5 / 37. RY*( 3)Al 1 1.07 0.90 0.028 24. LP ( 2)Cl 5 / 69. RY*( 1)Cl 7 0.83 7.63 0.072 24. LP ( 2)Cl 5 / 72. RY*( 4)Cl 7 0.53 2.18 0.031 24. LP ( 2)Cl 5 / 77. BD*( 1)Al 1 -Br 3 3.36 0.33 0.030 24. LP ( 2)Cl 5 / 78. BD*( 1)Al 1 -Br 4 3.28 0.33 0.030 24. LP ( 2)Cl 5 / 80. BD*( 1)Al 1 -Cl 7 7.90 0.45 0.054 25. LP ( 3)Cl 5 / 36. RY*( 2)Al 1 2.05 0.79 0.036 25. LP ( 3)Cl 5 / 38. RY*( 4)Al 1 1.81 0.75 0.034 25. LP ( 3)Cl 5 / 77. BD*( 1)Al 1 -Br 3 6.80 0.33 0.043 25. LP ( 3)Cl 5 / 78. BD*( 1)Al 1 -Br 4 6.90 0.33 0.044 26. LP ( 1)Cl 6 / 44. RY*( 1)Al 2 0.55 1.14 0.022 26. LP ( 1)Cl 6 / 46. RY*( 3)Al 2 2.03 1.19 0.044 26. LP ( 1)Cl 6 / 48. RY*( 5)Al 2 0.59 0.90 0.021 26. LP ( 1)Cl 6 / 65. RY*( 1)Cl 6 0.84 7.92 0.073 26. LP ( 1)Cl 6 / 68. RY*( 4)Cl 6 0.52 2.47 0.032 26. LP ( 1)Cl 6 / 84. BD*( 1)Al 2 -Cl 8 1.11 0.75 0.026 27. LP ( 2)Cl 6 / 44. RY*( 1)Al 2 3.15 0.84 0.047 27. LP ( 2)Cl 6 / 46. RY*( 3)Al 2 1.07 0.90 0.028 27. LP ( 2)Cl 6 / 73. RY*( 1)Cl 8 0.83 7.62 0.072 27. LP ( 2)Cl 6 / 76. RY*( 4)Cl 8 0.53 2.18 0.031 27. LP ( 2)Cl 6 / 81. BD*( 1)Al 2 -Br 3 3.29 0.33 0.030 27. LP ( 2)Cl 6 / 82. BD*( 1)Al 2 -Br 4 3.35 0.33 0.030 27. LP ( 2)Cl 6 / 84. BD*( 1)Al 2 -Cl 8 7.90 0.45 0.054 28. LP ( 3)Cl 6 / 45. RY*( 2)Al 2 2.05 0.79 0.036 28. LP ( 3)Cl 6 / 47. RY*( 4)Al 2 1.81 0.75 0.034 28. LP ( 3)Cl 6 / 81. BD*( 1)Al 2 -Br 3 6.88 0.33 0.044 28. LP ( 3)Cl 6 / 82. BD*( 1)Al 2 -Br 4 6.81 0.33 0.043 29. LP ( 1)Cl 7 / 35. RY*( 1)Al 1 0.55 1.14 0.022 29. LP ( 1)Cl 7 / 37. RY*( 3)Al 1 2.03 1.19 0.044 29. LP ( 1)Cl 7 / 39. RY*( 5)Al 1 0.59 0.90 0.021 29. LP ( 1)Cl 7 / 69. RY*( 1)Cl 7 0.84 7.92 0.073 29. LP ( 1)Cl 7 / 72. RY*( 4)Cl 7 0.52 2.47 0.032 29. LP ( 1)Cl 7 / 79. BD*( 1)Al 1 -Cl 5 1.11 0.75 0.026 30. LP ( 2)Cl 7 / 35. RY*( 1)Al 1 3.15 0.84 0.047 30. LP ( 2)Cl 7 / 37. RY*( 3)Al 1 1.07 0.90 0.028 30. LP ( 2)Cl 7 / 61. RY*( 1)Cl 5 0.83 7.63 0.072 30. LP ( 2)Cl 7 / 64. RY*( 4)Cl 5 0.53 2.18 0.031 30. LP ( 2)Cl 7 / 77. BD*( 1)Al 1 -Br 3 3.36 0.33 0.030 30. LP ( 2)Cl 7 / 78. BD*( 1)Al 1 -Br 4 3.28 0.33 0.030 30. LP ( 2)Cl 7 / 79. BD*( 1)Al 1 -Cl 5 7.90 0.45 0.054 31. LP ( 3)Cl 7 / 36. RY*( 2)Al 1 2.05 0.79 0.036 31. LP ( 3)Cl 7 / 38. RY*( 4)Al 1 1.81 0.75 0.034 31. LP ( 3)Cl 7 / 77. BD*( 1)Al 1 -Br 3 6.80 0.33 0.043 31. LP ( 3)Cl 7 / 78. BD*( 1)Al 1 -Br 4 6.89 0.33 0.044 32. LP ( 1)Cl 8 / 44. RY*( 1)Al 2 0.55 1.14 0.022 32. LP ( 1)Cl 8 / 46. RY*( 3)Al 2 2.03 1.19 0.044 32. LP ( 1)Cl 8 / 48. RY*( 5)Al 2 0.59 0.90 0.021 32. LP ( 1)Cl 8 / 73. RY*( 1)Cl 8 0.84 7.92 0.073 32. LP ( 1)Cl 8 / 76. RY*( 4)Cl 8 0.52 2.47 0.032 32. LP ( 1)Cl 8 / 83. BD*( 1)Al 2 -Cl 6 1.11 0.75 0.026 33. LP ( 2)Cl 8 / 44. RY*( 1)Al 2 3.15 0.84 0.047 33. LP ( 2)Cl 8 / 46. RY*( 3)Al 2 1.07 0.90 0.028 33. LP ( 2)Cl 8 / 65. RY*( 1)Cl 6 0.83 7.62 0.072 33. LP ( 2)Cl 8 / 68. RY*( 4)Cl 6 0.53 2.18 0.031 33. LP ( 2)Cl 8 / 81. BD*( 1)Al 2 -Br 3 3.29 0.33 0.030 33. LP ( 2)Cl 8 / 82. BD*( 1)Al 2 -Br 4 3.35 0.33 0.030 33. LP ( 2)Cl 8 / 83. BD*( 1)Al 2 -Cl 6 7.90 0.45 0.054 34. LP ( 3)Cl 8 / 45. RY*( 2)Al 2 2.05 0.79 0.036 34. LP ( 3)Cl 8 / 47. RY*( 4)Al 2 1.81 0.75 0.034 34. LP ( 3)Cl 8 / 81. BD*( 1)Al 2 -Br 3 6.88 0.33 0.044 34. LP ( 3)Cl 8 / 82. BD*( 1)Al 2 -Br 4 6.81 0.33 0.043 77. BD*( 1)Al 1 -Br 3 / 36. RY*( 2)Al 1 0.94 0.46 0.064 77. BD*( 1)Al 1 -Br 3 / 53. RY*( 1)Br 3 0.94 12.05 0.354 77. BD*( 1)Al 1 -Br 3 / 56. RY*( 4)Br 3 0.72 7.56 0.247 77. BD*( 1)Al 1 -Br 3 / 79. BD*( 1)Al 1 -Cl 5 1.71 0.12 0.037 77. BD*( 1)Al 1 -Br 3 / 80. BD*( 1)Al 1 -Cl 7 1.71 0.12 0.037 78. BD*( 1)Al 1 -Br 4 / 36. RY*( 2)Al 1 0.96 0.46 0.065 78. BD*( 1)Al 1 -Br 4 / 57. RY*( 1)Br 4 0.93 12.04 0.353 78. BD*( 1)Al 1 -Br 4 / 60. RY*( 4)Br 4 0.72 7.57 0.246 78. BD*( 1)Al 1 -Br 4 / 79. BD*( 1)Al 1 -Cl 5 1.69 0.12 0.037 78. BD*( 1)Al 1 -Br 4 / 80. BD*( 1)Al 1 -Cl 7 1.69 0.12 0.037 81. BD*( 1)Al 2 -Br 3 / 45. RY*( 2)Al 2 0.96 0.46 0.065 81. BD*( 1)Al 2 -Br 3 / 53. RY*( 1)Br 3 0.93 12.05 0.354 81. BD*( 1)Al 2 -Br 3 / 56. RY*( 4)Br 3 0.72 7.56 0.247 81. BD*( 1)Al 2 -Br 3 / 83. BD*( 1)Al 2 -Cl 6 1.70 0.12 0.037 81. BD*( 1)Al 2 -Br 3 / 84. BD*( 1)Al 2 -Cl 8 1.70 0.12 0.037 82. BD*( 1)Al 2 -Br 4 / 45. RY*( 2)Al 2 0.94 0.46 0.064 82. BD*( 1)Al 2 -Br 4 / 57. RY*( 1)Br 4 0.94 12.04 0.355 82. BD*( 1)Al 2 -Br 4 / 60. RY*( 4)Br 4 0.72 7.57 0.247 82. BD*( 1)Al 2 -Br 4 / 83. BD*( 1)Al 2 -Cl 6 1.71 0.12 0.037 82. BD*( 1)Al 2 -Br 4 / 84. BD*( 1)Al 2 -Cl 8 1.71 0.12 0.037 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Al2Cl4Br2) 1. BD ( 1)Al 1 -Br 3 1.95993 -0.54312 78(g),82(v),79(g),80(g) 49(v),81(g),84(v),83(v) 44(v) 2. BD ( 1)Al 1 -Br 4 1.95989 -0.54268 77(g),81(v),80(g),79(g) 49(v),82(g),84(v),83(v) 44(v) 3. BD ( 1)Al 1 -Cl 5 1.97352 -0.62668 78(g),77(g),80(g) 4. BD ( 1)Al 1 -Cl 7 1.97352 -0.62667 78(g),77(g),79(g) 5. BD ( 1)Al 2 -Br 3 1.95993 -0.54298 82(g),78(v),84(g),83(g) 40(v),77(g),79(v),80(v) 35(v) 6. BD ( 1)Al 2 -Br 4 1.95997 -0.54320 81(g),77(v),83(g),84(g) 40(v),78(g),79(v),80(v) 35(v) 7. BD ( 1)Al 2 -Cl 6 1.97354 -0.62655 81(g),82(g),84(g) 8. BD ( 1)Al 2 -Cl 8 1.97354 -0.62655 81(g),82(g),83(g) 9. CR ( 1)Al 1 2.00000 -55.51940 10. CR ( 2)Al 1 1.99964 -4.87463 81(v),82(v) 11. CR ( 3)Al 1 1.99994 -2.80877 12. CR ( 4)Al 1 1.99997 -2.80567 13. CR ( 5)Al 1 1.99993 -2.81033 14. CR ( 1)Al 2 2.00000 -55.51939 15. CR ( 2)Al 2 1.99964 -4.87445 78(v),77(v) 16. CR ( 3)Al 2 1.99994 -2.80868 17. CR ( 4)Al 2 1.99997 -2.80559 18. CR ( 5)Al 2 1.99993 -2.81024 19. LP ( 1)Br 3 1.97820 -0.60808 45(v),36(v),53(g),56(g) 20. LP ( 2)Br 3 1.94603 -0.36130 80(v),79(v),83(v),84(v) 37(v),46(v),69(r),61(r) 65(r),73(r) 21. LP ( 1)Br 4 1.97822 -0.60811 36(v),45(v),57(g),60(g) 22. LP ( 2)Br 4 1.94605 -0.36126 83(v),84(v),80(v),79(v) 46(v),37(v),65(r),73(r) 61(r),69(r) 23. LP ( 1)Cl 5 1.97942 -0.63461 37(v),80(v),61(g),39(v) 35(v),64(g) 24. LP ( 2)Cl 5 1.92432 -0.34119 80(v),77(v),78(v),35(v) 37(v),69(r),72(r) 25. LP ( 3)Cl 5 1.91899 -0.34289 78(v),77(v),36(v),38(v) 26. LP ( 1)Cl 6 1.97943 -0.63452 46(v),84(v),65(g),48(v) 44(v),68(g) 27. LP ( 2)Cl 6 1.92434 -0.34109 84(v),82(v),81(v),44(v) 46(v),73(r),76(r) 28. LP ( 3)Cl 6 1.91902 -0.34280 81(v),82(v),45(v),47(v) 29. LP ( 1)Cl 7 1.97942 -0.63460 37(v),79(v),69(g),39(v) 35(v),72(g) 30. LP ( 2)Cl 7 1.92432 -0.34118 79(v),77(v),78(v),35(v) 37(v),61(r),64(r) 31. LP ( 3)Cl 7 1.91899 -0.34289 78(v),77(v),36(v),38(v) 32. LP ( 1)Cl 8 1.97943 -0.63452 46(v),83(v),73(g),48(v) 44(v),76(g) 33. LP ( 2)Cl 8 1.92435 -0.34109 83(v),82(v),81(v),44(v) 46(v),65(r),68(r) 34. LP ( 3)Cl 8 1.91902 -0.34280 81(v),82(v),45(v),47(v) 35. RY*( 1)Al 1 0.02767 0.50304 36. RY*( 2)Al 1 0.02509 0.44898 37. RY*( 3)Al 1 0.02237 0.55781 38. RY*( 4)Al 1 0.00925 0.40856 39. RY*( 5)Al 1 0.00442 0.26546 40. RY*( 6)Al 1 0.00377 0.36114 41. RY*( 7)Al 1 0.00263 0.23852 42. RY*( 8)Al 1 0.00205 0.30821 43. RY*( 9)Al 1 0.00104 0.26902 44. RY*( 1)Al 2 0.02767 0.50303 45. RY*( 2)Al 2 0.02511 0.44904 46. RY*( 3)Al 2 0.02237 0.55801 47. RY*( 4)Al 2 0.00924 0.40861 48. RY*( 5)Al 2 0.00442 0.26544 49. RY*( 6)Al 2 0.00378 0.36169 50. RY*( 7)Al 2 0.00263 0.23867 51. RY*( 8)Al 2 0.00205 0.30775 52. RY*( 9)Al 2 0.00104 0.26921 53. RY*( 1)Br 3 0.00027 12.04300 54. RY*( 2)Br 3 0.00025 0.56297 55. RY*( 3)Br 3 0.00015 0.70240 56. RY*( 4)Br 3 0.00001 7.55120 57. RY*( 1)Br 4 0.00027 12.03386 58. RY*( 2)Br 4 0.00025 0.56296 59. RY*( 3)Br 4 0.00015 0.70247 60. RY*( 4)Br 4 0.00001 7.55992 61. RY*( 1)Cl 5 0.00025 7.28576 62. RY*( 2)Cl 5 0.00012 0.73060 63. RY*( 3)Cl 5 0.00007 0.77362 64. RY*( 4)Cl 5 0.00004 1.83453 65. RY*( 1)Cl 6 0.00025 7.28350 66. RY*( 2)Cl 6 0.00012 0.73069 67. RY*( 3)Cl 6 0.00007 0.77364 68. RY*( 4)Cl 6 0.00004 1.83686 69. RY*( 1)Cl 7 0.00025 7.28588 70. RY*( 2)Cl 7 0.00012 0.73060 71. RY*( 3)Cl 7 0.00007 0.77362 72. RY*( 4)Cl 7 0.00004 1.83453 73. RY*( 1)Cl 8 0.00025 7.28337 74. RY*( 2)Cl 8 0.00012 0.73069 75. RY*( 3)Cl 8 0.00007 0.77364 76. RY*( 4)Cl 8 0.00004 1.83694 77. BD*( 1)Al 1 -Br 3 0.14275 -0.00805 82(v),78(g),81(g),80(g) 79(g),53(g),36(g),56(g) 78. BD*( 1)Al 1 -Br 4 0.14306 -0.00847 81(v),77(g),82(g),79(g) 80(g),57(g),36(g),60(g) 79. BD*( 1)Al 1 -Cl 5 0.08907 0.11072 80. BD*( 1)Al 1 -Cl 7 0.08908 0.11072 81. BD*( 1)Al 2 -Br 3 0.14297 -0.00819 78(v),82(g),77(g),83(g) 84(g),53(g),45(g),56(g) 82. BD*( 1)Al 2 -Br 4 0.14270 -0.00788 77(v),81(g),78(g),84(g) 83(g),57(g),45(g),60(g) 83. BD*( 1)Al 2 -Cl 6 0.08911 0.11073 84. BD*( 1)Al 2 -Cl 8 0.08911 0.11073 ------------------------------- Total Lewis 162.87233 ( 99.3124%) Valence non-Lewis 0.92785 ( 0.5658%) Rydberg non-Lewis 0.19982 ( 0.1218%) ------------------------------- Total unit 1 164.00000 (100.0000%) Charge unit 1 0.00000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 595 LenP2D= 2208. 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 --- -1.9737 -1.8231 -0.0004 -0.0003 -0.0001 2.4524 Low frequencies --- 16.7858 62.4271 84.8413 Diagonal vibrational polarizability: 105.7507714 87.5740847 57.1515565 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 -- 16.7857 62.4271 84.8412 Red. masses -- 41.0410 34.9689 47.8316 Frc consts -- 0.0068 0.0803 0.2029 IR Inten -- 0.5766 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 13 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 35 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.38 0.00 4 35 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 -0.38 0.00 5 17 0.37 0.27 0.00 0.00 0.00 0.50 0.00 0.00 0.42 6 17 0.37 0.27 0.00 0.00 0.00 0.50 0.00 0.00 -0.42 7 17 -0.37 0.27 0.00 0.00 0.00 -0.50 0.00 0.00 -0.42 8 17 -0.37 0.27 0.00 0.00 0.00 -0.50 0.00 0.00 0.42 4 5 6 A A A Frequencies -- 86.7529 105.9906 110.2159 Red. masses -- 36.0931 44.2691 32.7330 Frc consts -- 0.1600 0.2930 0.2343 IR Inten -- 0.0000 6.9258 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 0.20 0.00 0.00 0.00 0.00 0.15 0.00 0.37 0.00 2 13 -0.20 0.00 0.00 0.00 0.00 0.15 0.00 -0.37 0.00 3 35 0.00 0.00 0.14 0.00 0.00 0.33 0.00 0.00 0.00 4 35 0.00 0.00 -0.14 0.00 0.00 0.33 0.00 0.00 0.00 5 17 0.45 0.13 0.00 0.00 0.00 -0.43 -0.39 0.17 0.00 6 17 -0.45 -0.13 0.00 0.00 0.00 -0.43 0.39 -0.17 0.00 7 17 0.45 -0.13 0.00 0.00 0.00 -0.43 0.39 0.17 0.00 8 17 -0.45 0.13 0.00 0.00 0.00 -0.43 -0.39 -0.17 0.00 7 8 9 A A A Frequencies -- 124.7100 132.6944 137.4731 Red. masses -- 40.8747 46.9766 39.3146 Frc consts -- 0.3745 0.4873 0.4378 IR Inten -- 9.9386 0.0000 7.2724 Atom AN X Y Z X Y Z X Y Z 1 13 0.14 0.00 0.00 0.00 0.00 0.30 0.00 -0.34 0.00 2 13 0.14 0.00 0.00 0.00 0.00 -0.30 0.00 -0.34 0.00 3 35 0.27 0.00 0.00 0.39 0.00 0.00 0.00 0.27 0.00 4 35 0.27 0.00 0.00 -0.39 0.00 0.00 0.00 0.27 0.00 5 17 -0.35 -0.28 0.00 0.00 0.00 -0.36 0.36 -0.17 0.00 6 17 -0.35 -0.28 0.00 0.00 0.00 0.36 0.36 -0.17 0.00 7 17 -0.35 0.28 0.00 0.00 0.00 -0.36 -0.36 -0.17 0.00 8 17 -0.35 0.28 0.00 0.00 0.00 0.36 -0.36 -0.17 0.00 10 11 12 A A A Frequencies -- 162.6337 201.9385 241.0877 Red. masses -- 53.2260 30.9574 37.2327 Frc consts -- 0.8295 0.7438 1.2750 IR Inten -- 0.0000 0.0013 95.9903 Atom AN X Y Z X Y Z X Y Z 1 13 0.29 0.00 0.00 -0.01 0.00 0.68 -0.47 0.00 0.00 2 13 -0.30 0.00 0.00 0.00 0.00 -0.68 -0.45 0.00 0.00 3 35 0.00 0.00 0.47 -0.19 0.00 0.00 0.25 0.00 0.00 4 35 0.00 0.00 -0.47 0.20 0.00 0.00 0.25 0.00 0.00 5 17 -0.14 -0.27 0.00 0.00 0.00 -0.02 -0.11 0.32 0.00 6 17 0.14 0.28 0.00 0.00 0.00 0.02 -0.11 0.31 0.00 7 17 -0.14 0.27 0.00 0.00 0.00 -0.02 -0.11 -0.32 0.00 8 17 0.14 -0.28 0.00 0.00 0.00 0.02 -0.11 -0.31 0.00 13 14 15 A A A Frequencies -- 246.2521 346.6109 464.1535 Red. masses -- 37.0051 30.3094 30.4353 Frc consts -- 1.3221 2.1454 3.8632 IR Inten -- 0.0301 181.0674 353.0197 Atom AN X Y Z X Y Z X Y Z 1 13 -0.42 0.00 0.00 0.00 0.00 0.68 0.54 0.00 0.00 2 13 0.44 0.00 0.01 0.00 0.00 0.68 0.54 0.00 0.00 3 35 0.00 0.00 0.24 0.00 0.00 -0.18 -0.03 0.00 0.00 4 35 -0.01 0.00 -0.24 0.00 0.00 -0.18 -0.03 0.00 0.00 5 17 -0.11 0.33 0.00 0.00 0.00 -0.06 -0.17 0.28 0.00 6 17 0.11 -0.35 0.00 0.00 0.00 -0.06 -0.17 0.27 0.00 7 17 -0.11 -0.33 0.00 0.00 0.00 -0.06 -0.17 -0.28 0.00 8 17 0.11 0.35 0.00 0.00 0.00 -0.06 -0.17 -0.27 0.00 16 17 18 A A A Frequencies -- 490.3101 599.3457 607.0585 Red. masses -- 29.9314 29.1472 29.0888 Frc consts -- 4.2395 6.1688 6.3159 IR Inten -- 0.0003 0.0908 303.1674 Atom AN X Y Z X Y Z X Y Z 1 13 0.57 0.00 0.00 0.00 -0.59 0.00 0.00 0.62 0.00 2 13 -0.57 0.00 0.00 0.00 0.61 0.00 0.00 0.60 0.00 3 35 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 -0.01 0.00 4 35 0.00 0.00 0.03 0.00 0.00 0.00 0.00 -0.01 0.00 5 17 -0.16 0.25 0.00 -0.12 0.22 0.00 0.12 -0.23 0.00 6 17 0.16 -0.25 0.00 0.13 -0.23 0.00 0.12 -0.22 0.00 7 17 -0.16 -0.25 0.00 0.12 0.22 0.00 -0.12 -0.23 0.00 8 17 0.16 0.25 0.00 -0.13 -0.23 0.00 -0.12 -0.22 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 35 and mass 78.91834 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 17 and mass 34.96885 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3482.509076060.676776179.84147 X 1.00000 0.00001 0.00000 Y 0.00000 0.00266 1.00000 Z -0.00001 1.00000 -0.00266 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02487 0.01429 0.01402 Rotational constants (GHZ): 0.51823 0.29778 0.29204 Zero-point vibrational energy 25248.9 (Joules/Mol) 6.03462 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 24.15 89.82 122.07 124.82 152.50 (Kelvin) 158.58 179.43 190.92 197.79 233.99 290.54 346.87 354.30 498.70 667.81 705.45 862.32 873.42 Zero-point correction= 0.009617 (Hartree/Particle) Thermal correction to Energy= 0.022491 Thermal correction to Enthalpy= 0.023435 Thermal correction to Gibbs Free Energy= -0.034835 Sum of electronic and zero-point Energies= -571.423214 Sum of electronic and thermal Energies= -571.410340 Sum of electronic and thermal Enthalpies= -571.409396 Sum of electronic and thermal Free Energies= -571.467666 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.113 36.994 122.640 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.233 Vibrational 12.336 31.032 45.940 Vibration 1 0.593 1.986 6.982 Vibration 2 0.597 1.972 4.379 Vibration 3 0.601 1.960 3.776 Vibration 4 0.601 1.958 3.732 Vibration 5 0.605 1.944 3.341 Vibration 6 0.606 1.941 3.265 Vibration 7 0.610 1.928 3.026 Vibration 8 0.613 1.921 2.907 Vibration 9 0.614 1.916 2.839 Vibration 10 0.623 1.888 2.519 Vibration 11 0.639 1.837 2.115 Vibration 12 0.658 1.777 1.795 Vibration 13 0.661 1.769 1.757 Vibration 14 0.725 1.582 1.182 Vibration 15 0.822 1.330 0.754 Vibration 16 0.846 1.272 0.683 Vibration 17 0.957 1.033 0.451 Vibration 18 0.966 1.017 0.438 Q Log10(Q) Ln(Q) Total Bot 0.105462D+17 16.023095 36.894540 Total V=0 0.279577D+21 20.446501 47.079808 Vib (Bot) 0.995143D+01 0.997886 2.297717 Vib (Bot) 1 0.123420D+02 1.091385 2.513006 Vib (Bot) 2 0.330695D+01 0.519428 1.196027 Vib (Bot) 3 0.242553D+01 0.384806 0.886048 Vib (Bot) 4 0.237133D+01 0.374991 0.863449 Vib (Bot) 5 0.193397D+01 0.286451 0.659577 Vib (Bot) 6 0.185819D+01 0.269091 0.619605 Vib (Bot) 7 0.163684D+01 0.214006 0.492768 Vib (Bot) 8 0.153530D+01 0.186194 0.428729 Vib (Bot) 9 0.148009D+01 0.170289 0.392106 Vib (Bot) 10 0.124206D+01 0.094142 0.216770 Vib (Bot) 11 0.986671D+00 -0.005827 -0.013418 Vib (Bot) 12 0.812914D+00 -0.089956 -0.207130 Vib (Bot) 13 0.793967D+00 -0.100197 -0.230713 Vib (Bot) 14 0.533463D+00 -0.272896 -0.628366 Vib (Bot) 15 0.365186D+00 -0.437485 -1.007347 Vib (Bot) 16 0.338074D+00 -0.470988 -1.084490 Vib (Bot) 17 0.249306D+00 -0.603268 -1.389076 Vib (Bot) 18 0.244185D+00 -0.612281 -1.409828 Vib (V=0) 0.263810D+06 5.421291 12.482984 Vib (V=0) 1 0.128521D+02 1.108974 2.553508 Vib (V=0) 2 0.384454D+01 0.584844 1.346653 Vib (V=0) 3 0.297652D+01 0.473709 1.090756 Vib (V=0) 4 0.292347D+01 0.465898 1.072770 Vib (V=0) 5 0.249756D+01 0.397516 0.915315 Vib (V=0) 6 0.242429D+01 0.384584 0.885538 Vib (V=0) 7 0.221150D+01 0.344688 0.793673 Vib (V=0) 8 0.211467D+01 0.325243 0.748899 Vib (V=0) 9 0.206227D+01 0.314345 0.723806 Vib (V=0) 10 0.183892D+01 0.264563 0.609179 Vib (V=0) 11 0.160613D+01 0.205780 0.473827 Vib (V=0) 12 0.145437D+01 0.162676 0.374575 Vib (V=0) 13 0.143829D+01 0.157846 0.363453 Vib (V=0) 14 0.123115D+01 0.090312 0.207950 Vib (V=0) 15 0.111916D+01 0.048893 0.112580 Vib (V=0) 16 0.110357D+01 0.042799 0.098548 Vib (V=0) 17 0.105871D+01 0.024776 0.057048 Vib (V=0) 18 0.105644D+01 0.023845 0.054906 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.408829D+07 6.611542 15.223638 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000083282 0.000001499 0.000099230 2 13 -0.000061124 -0.000000873 -0.000041469 3 35 0.000014586 0.000001566 -0.000019624 4 35 0.000087835 -0.000001909 -0.000032130 5 17 0.000017175 0.000004540 -0.000010904 6 17 0.000003482 -0.000026500 0.000007525 7 17 0.000017780 -0.000005184 -0.000012229 8 17 0.000003549 0.000026860 0.000009600 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099230 RMS 0.000037703 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000080841 RMS 0.000022719 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 --- 0.00175 0.02388 0.03256 0.03705 0.03874 Eigenvalues --- 0.04703 0.05541 0.06145 0.06215 0.06905 Eigenvalues --- 0.07078 0.08587 0.08913 0.10661 0.16328 Eigenvalues --- 0.16471 0.16972 0.17274 Angle between quadratic step and forces= 25.84 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00060075 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.69234 0.00001 0.00000 0.00098 0.00098 4.69332 R2 4.69566 -0.00008 0.00000 -0.00235 -0.00235 4.69331 R3 3.98174 0.00000 0.00000 0.00010 0.00010 3.98184 R4 3.98174 0.00000 0.00000 0.00009 0.00009 3.98184 R5 4.69388 0.00002 0.00000 -0.00056 -0.00056 4.69332 R6 4.69161 0.00005 0.00000 0.00171 0.00171 4.69332 R7 3.98203 -0.00002 0.00000 -0.00020 -0.00020 3.98184 R8 3.98204 -0.00003 0.00000 -0.00020 -0.00020 3.98184 A1 1.60645 0.00001 0.00000 0.00021 0.00021 1.60666 A2 1.91968 -0.00001 0.00000 -0.00036 -0.00036 1.91931 A3 1.91970 -0.00001 0.00000 -0.00039 -0.00039 1.91931 A4 1.91861 0.00002 0.00000 0.00070 0.00070 1.91931 A5 1.91854 0.00003 0.00000 0.00078 0.00078 1.91932 A6 2.11384 -0.00003 0.00000 -0.00069 -0.00069 2.11315 A7 1.60700 -0.00002 0.00000 -0.00034 -0.00034 1.60666 A8 1.91874 0.00002 0.00000 0.00057 0.00057 1.91931 A9 1.91866 0.00002 0.00000 0.00066 0.00066 1.91931 A10 1.91964 0.00000 0.00000 -0.00032 -0.00032 1.91931 A11 1.91971 0.00000 0.00000 -0.00040 -0.00040 1.91931 A12 2.11334 -0.00002 0.00000 -0.00019 -0.00019 2.11315 A13 1.53498 0.00000 0.00000 -0.00004 -0.00004 1.53494 A14 1.53476 0.00001 0.00000 0.00018 0.00018 1.53494 D1 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D2 1.95623 0.00003 0.00000 0.00070 0.00070 1.95694 D3 -1.95601 -0.00003 0.00000 -0.00093 -0.00093 -1.95694 D4 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D5 -1.95719 0.00000 0.00000 0.00025 0.00025 -1.95694 D6 1.95705 0.00000 0.00000 -0.00011 -0.00011 1.95693 D7 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D8 1.95725 -0.00001 0.00000 -0.00031 -0.00031 1.95694 D9 -1.95746 0.00001 0.00000 0.00052 0.00052 -1.95693 D10 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D11 -1.95645 -0.00001 0.00000 -0.00049 -0.00049 -1.95693 D12 1.95652 0.00002 0.00000 0.00042 0.00042 1.95694 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.001897 0.001800 NO RMS Displacement 0.000601 0.001200 YES Predicted change in Energy=-2.319416D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-018|Freq|RB3LYP|Gen|Al2Br2Cl4|JFG17|03- May-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/Chk Bas Freq||TRANS FREQ||0,1|Al,1.724811798,0.0000874612,-0.0006636723|Al ,-1.7239107491,0.0000754054,0.0002729968|Br,0.0005513748,-0.0049635394 ,-1.7874467589|Br,-0.0006067522,0.0049463589,1.7874428465|Cl,2.7606825 406,-1.8347345164,0.0058741933|Cl,-2.7600942448,1.8348992694,-0.006140 9275|Cl,2.7603988057,1.8350809341,-0.0041736581|Cl,-2.7602547728,-1.83 46673732,0.0038169803||Version=EM64W-G09RevD.01|State=1-A|HF=-571.4328 307|RMSD=4.455e-009|RMSF=3.770e-005|ZeroPoint=0.0096168|Thermal=0.0224 905|Dipole=0.0029468,-0.0000975,-0.0006578|DipoleDeriv=2.2830685,0.000 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,-0.00236062,-0.00654026,0.00002256,-0.00052598,-0.00012289,0.00000210 ,0.06714720,0.12822475,-0.00000343,-0.00000947,-0.00461296,0.00011162, 0.00021814,-0.00882253,0.00493956,0.00253108,0.00086903,-0.00492425,-0 .00252971,0.00088313,0.00000073,-0.00000026,0.00060905,0.00000597,0.00 002739,0.00265095,0.00000075,0.00000211,0.00073093,-0.00013094,-0.0002 3928,0.00769241||0.00008328,-0.00000150,-0.00009923,0.00006112,0.00000 087,0.00004147,-0.00001459,-0.00000157,0.00001962,-0.00008783,0.000001 91,0.00003213,-0.00001717,-0.00000454,0.00001090,-0.00000348,0.0000265 0,-0.00000753,-0.00001778,0.00000518,0.00001223,-0.00000355,-0.0000268 6,-0.00000960|||@ Standing in the middle of the road is very dangerous; you get knocked down by the traffic from both sides. -- Margaret Thatcher Job cpu time: 0 days 0 hours 0 minutes 41.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri May 03 13:46:37 2019.