Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1664. 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 16-May-2019 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\ak7317\3rdyearlab\AK_aluminium_optimised_opt_freq.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; ------------------------------- AlCl4Br2 Br Bridge freq and opt ------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -1.84403 0. 0. Al 1.84403 0. 0. Br 0. 0. 1.81631 Br 0. 0. -1.81631 Cl -2.88575 -1.91565 0. Cl -2.88575 1.91565 0. Cl 2.88575 1.91565 0. Cl 2.88575 -1.91565 0. Add virtual bond connecting atoms Br3 and Al1 Dist= 4.89D+00. Add virtual bond connecting atoms Br3 and Al2 Dist= 4.89D+00. Add virtual bond connecting atoms Br4 and Al1 Dist= 4.89D+00. Add virtual bond connecting atoms Br4 and Al2 Dist= 4.89D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.5883 estimate D2E/DX2 ! ! R2 R(1,4) 2.5883 estimate D2E/DX2 ! ! R3 R(1,5) 2.1806 estimate D2E/DX2 ! ! R4 R(1,6) 2.1806 estimate D2E/DX2 ! ! R5 R(2,3) 2.5883 estimate D2E/DX2 ! ! R6 R(2,4) 2.5883 estimate D2E/DX2 ! ! R7 R(2,7) 2.1806 estimate D2E/DX2 ! ! R8 R(2,8) 2.1806 estimate D2E/DX2 ! ! A1 A(3,1,4) 89.1322 estimate D2E/DX2 ! ! A2 A(3,1,5) 109.8983 estimate D2E/DX2 ! ! A3 A(3,1,6) 109.8983 estimate D2E/DX2 ! ! A4 A(4,1,5) 109.8983 estimate D2E/DX2 ! ! A5 A(4,1,6) 109.8983 estimate D2E/DX2 ! ! A6 A(5,1,6) 122.9259 estimate D2E/DX2 ! ! A7 A(3,2,4) 89.1322 estimate D2E/DX2 ! ! A8 A(3,2,7) 109.8983 estimate D2E/DX2 ! ! A9 A(3,2,8) 109.8983 estimate D2E/DX2 ! ! A10 A(4,2,7) 109.8983 estimate D2E/DX2 ! ! A11 A(4,2,8) 109.8983 estimate D2E/DX2 ! ! A12 A(7,2,8) 122.9259 estimate D2E/DX2 ! ! A13 A(1,3,2) 90.8678 estimate D2E/DX2 ! ! A14 A(1,4,2) 90.8678 estimate D2E/DX2 ! ! D1 D(4,1,3,2) 0.0 estimate D2E/DX2 ! ! D2 D(5,1,3,2) 110.8867 estimate D2E/DX2 ! ! D3 D(6,1,3,2) -110.8867 estimate D2E/DX2 ! ! D4 D(3,1,4,2) 0.0 estimate D2E/DX2 ! ! D5 D(5,1,4,2) -110.8867 estimate D2E/DX2 ! ! D6 D(6,1,4,2) 110.8867 estimate D2E/DX2 ! ! D7 D(4,2,3,1) 0.0 estimate D2E/DX2 ! ! D8 D(7,2,3,1) 110.8867 estimate D2E/DX2 ! ! D9 D(8,2,3,1) -110.8867 estimate D2E/DX2 ! ! D10 D(3,2,4,1) 0.0 estimate D2E/DX2 ! ! D11 D(7,2,4,1) -110.8867 estimate D2E/DX2 ! ! D12 D(8,2,4,1) 110.8867 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 -1.844031 0.000000 0.000000 2 13 0 1.844031 0.000000 0.000000 3 35 0 0.000000 0.000000 1.816312 4 35 0 0.000000 0.000000 -1.816312 5 17 0 -2.885746 -1.915646 0.000000 6 17 0 -2.885746 1.915646 0.000000 7 17 0 2.885746 1.915646 0.000000 8 17 0 2.885746 -1.915646 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.688062 0.000000 3 Br 2.588327 2.588327 0.000000 4 Br 2.588327 2.588327 3.632624 0.000000 5 Cl 2.180566 5.102988 3.911038 3.911038 0.000000 6 Cl 2.180566 5.102988 3.911038 3.911038 3.831292 7 Cl 5.102988 2.180566 3.911038 3.911038 6.927403 8 Cl 5.102988 2.180566 3.911038 3.911038 5.771492 6 7 8 6 Cl 0.000000 7 Cl 5.771492 0.000000 8 Cl 6.927403 3.831292 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.844031 0.000000 0.000000 2 13 0 -1.844031 0.000000 0.000000 3 35 0 0.000000 0.000000 1.816312 4 35 0 0.000000 0.000000 -1.816312 5 17 0 2.885746 1.915646 0.000000 6 17 0 2.885746 -1.915646 0.000000 7 17 0 -2.885746 -1.915646 0.000000 8 17 0 -2.885746 1.915646 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4887601 0.2714733 0.2703983 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 3 D and up 1 304.7291926 -10.00000000 0.00000000 2 61.5299768 -63.80798370 0.00000000 2 13.9259006 -22.89721740 0.00000000 2 4.1463626 -8.00632320 0.00000000 2 1.3715443 -0.88293450 0.00000000 S - D 0 467.8437756 3.00000000 0.00000000 1 79.3992216 50.97056820 0.00000000 2 25.4035967 143.87164600 0.00000000 2 6.9954696 48.00557530 0.00000000 2 1.7860129 14.01141800 0.00000000 P - D 0 776.2717190 5.00000000 0.00000000 1 118.4992254 93.05954240 0.00000000 2 34.4107276 266.76863290 0.00000000 2 8.7859563 70.07258050 0.00000000 2 2.3406228 17.22908390 0.00000000 2 0.7398386 0.71053310 0.00000000 2 13 3 D and up 1 304.7291926 -10.00000000 0.00000000 2 61.5299768 -63.80798370 0.00000000 2 13.9259006 -22.89721740 0.00000000 2 4.1463626 -8.00632320 0.00000000 2 1.3715443 -0.88293450 0.00000000 S - D 0 467.8437756 3.00000000 0.00000000 1 79.3992216 50.97056820 0.00000000 2 25.4035967 143.87164600 0.00000000 2 6.9954696 48.00557530 0.00000000 2 1.7860129 14.01141800 0.00000000 P - D 0 776.2717190 5.00000000 0.00000000 1 118.4992254 93.05954240 0.00000000 2 34.4107276 266.76863290 0.00000000 2 8.7859563 70.07258050 0.00000000 2 2.3406228 17.22908390 0.00000000 2 0.7398386 0.71053310 0.00000000 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 2 1.00 0.000000000000 0.9615000000D+00 -0.5021546193D+00 0.1819000000D+00 0.1234254747D+01 S 1 1.00 0.000000000000 0.6570000000D-01 0.1000000000D+01 P 2 1.00 0.000000000000 0.1928000000D+01 -0.7125840059D-01 0.2013000000D+00 0.1016296608D+01 P 1 1.00 0.000000000000 0.5800000000D-01 0.1000000000D+01 **** 2 0 S 2 1.00 0.000000000000 0.9615000000D+00 -0.5021546193D+00 0.1819000000D+00 0.1234254747D+01 S 1 1.00 0.000000000000 0.6570000000D-01 0.1000000000D+01 P 2 1.00 0.000000000000 0.1928000000D+01 -0.7125840059D-01 0.2013000000D+00 0.1016296608D+01 P 1 1.00 0.000000000000 0.5800000000D-01 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 14 symmetry adapted cartesian basis functions of AG symmetry. There are 8 symmetry adapted cartesian basis functions of B1G symmetry. There are 6 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 8 symmetry adapted cartesian basis functions of B1U symmetry. There are 10 symmetry adapted cartesian basis functions of B2U symmetry. There are 12 symmetry adapted cartesian basis functions of B3U symmetry. There are 14 symmetry adapted basis functions of AG symmetry. There are 8 symmetry adapted basis functions of B1G symmetry. There are 6 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 10 symmetry adapted basis functions of B2U symmetry. There are 12 symmetry adapted basis functions of B3U symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 137.7449994887 Hartrees. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+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. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1111. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.37D-02 NBF= 14 8 6 4 2 8 10 12 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 14 8 6 4 2 8 10 12 ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 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. Initial guess orbital symmetries: Occupied (AG) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (AG) (AG) (B2U) (B2G) (B1G) (B3U) (B1U) (B2U) (B3G) (AG) (B3U) (AU) (B1G) (B2G) (B1U) (B2U) (B3G) Virtual (AG) (B3U) (B1U) (B3U) (AG) (B2G) (B2U) (B1G) (B2G) (B3U) (B1U) (B2U) (AG) (B1G) (AG) (B3G) (B3U) (B1U) (B2U) (B2G) (AU) (B3G) (AG) (B3U) (B1G) (B2U) (B1G) (B2U) (AG) (B1U) (B3U) (B2G) (AG) (B3U) (AG) (B2U) (B1G) (B3U) (B1U) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=3089412. 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) = -90.4623725374 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 3.7541 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (B3U) (AG) (B2U) (B1G) (B1U) (B3U) (AG) (B2G) (AG) (B2U) (B1G) (B3U) (B1U) (B2U) (B3G) (B1U) (AG) (B3U) (B2G) (AU) (B1G) (B3G) (B2U) Virtual (AG) (B3U) (B1U) (B3U) (B2G) (AG) (B2U) (B1G) (B2G) (B3U) (B1U) (B2U) (AG) (B1G) (AG) (B3G) (B3U) (B1U) (B2U) (B2G) (AU) (B3G) (AG) (B3U) (B1G) (B2U) (B1G) (B2U) (AG) (B1U) (B3U) (B2G) (AG) (B3U) (AG) (B2U) (B1G) (B3U) (B1U) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -0.86287 -0.84951 -0.84021 -0.83935 -0.83925 Alpha occ. eigenvalues -- -0.83574 -0.50769 -0.49290 -0.43893 -0.43271 Alpha occ. eigenvalues -- -0.42538 -0.41379 -0.41374 -0.38886 -0.37638 Alpha occ. eigenvalues -- -0.37575 -0.36424 -0.36328 -0.36143 -0.35756 Alpha occ. eigenvalues -- -0.35621 -0.35295 -0.35067 -0.34867 Alpha virt. eigenvalues -- -0.12505 -0.11607 -0.07116 -0.01797 -0.01433 Alpha virt. eigenvalues -- -0.01066 0.00852 0.01971 0.13821 0.15258 Alpha virt. eigenvalues -- 0.15816 0.17583 0.18778 0.20136 0.43044 Alpha virt. eigenvalues -- 0.44062 0.51498 0.54417 0.55538 0.58419 Alpha virt. eigenvalues -- 0.64503 0.67786 0.68542 0.69198 0.69355 Alpha virt. eigenvalues -- 0.70610 0.71522 0.72654 0.74086 0.76345 Alpha virt. eigenvalues -- 0.77455 0.79483 3.52548 6.13262 7.15893 Alpha virt. eigenvalues -- 7.25654 8.00194 9.00045 18.16674 19.44247 Molecular Orbital Coefficients: 1 2 3 4 5 (AG)--O (B3U)--O (AG)--O (B2U)--O (B1G)--O Eigenvalues -- -0.86287 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0.00000 0.00000 60 3PY -0.00001 -0.00004 0.00000 0.00000 0.00000 61 3PZ 0.00000 -0.00004 0.00000 0.00000 0.00000 62 4PX -0.00137 -0.00221 0.00000 0.00000 0.00000 63 4PY -0.00024 -0.00031 0.00000 0.00000 0.00000 64 4PZ 0.00013 -0.00029 0.00000 0.00000 0.00000 36 37 38 39 40 36 3PY 0.45372 37 3PZ 0.00000 0.53598 38 4PX 0.00000 0.00000 0.52972 39 4PY 0.27815 0.00000 0.00000 0.42421 40 4PZ 0.00000 0.35993 0.00000 0.00000 0.59592 41 6 Cl 1S 0.00000 0.00000 0.00000 -0.00006 0.00000 42 2S -0.00009 0.00000 0.00000 -0.00144 0.00000 43 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 3PY 0.00000 0.00000 0.00000 -0.00047 0.00000 45 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 46 4PX 0.00000 0.00000 0.00011 0.00000 0.00000 47 4PY -0.00047 0.00000 0.00000 -0.00740 0.00000 48 4PZ 0.00000 -0.00002 0.00000 0.00000 -0.00064 49 7 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 2S 0.00000 0.00000 0.00000 0.00000 0.00000 51 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 3PY 0.00000 0.00000 0.00000 0.00000 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0.00000 55 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 8 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00002 58 2S 0.00000 0.00000 0.00000 0.00002 0.00018 59 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PY 0.00000 0.00000 0.00000 0.00000 -0.00009 61 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 63 4PY 0.00000 0.00000 0.00000 -0.00006 -0.00144 64 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3PX 0.51478 52 3PY 0.00000 0.45372 53 3PZ 0.00000 0.00000 0.53598 54 4PX 0.33181 0.00000 0.00000 0.52972 55 4PY 0.00000 0.27815 0.00000 0.00000 0.42421 56 4PZ 0.00000 0.00000 0.35993 0.00000 0.00000 57 8 Cl 1S 0.00000 0.00000 0.00000 0.00000 -0.00006 58 2S 0.00000 -0.00009 0.00000 0.00000 -0.00144 59 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PY 0.00000 0.00000 0.00000 0.00000 -0.00047 61 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4PX 0.00000 0.00000 0.00000 0.00011 0.00000 63 4PY 0.00000 -0.00047 0.00000 0.00000 -0.00740 64 4PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 56 57 58 59 60 56 4PZ 0.59592 57 8 Cl 1S 0.00000 0.73203 58 2S 0.00000 0.45672 0.40876 59 3PX 0.00000 0.00000 0.00000 0.51478 60 3PY 0.00000 0.00000 0.00000 0.00000 0.45372 61 3PZ -0.00002 0.00000 0.00000 0.00000 0.00000 62 4PX 0.00000 0.00000 0.00000 0.33181 0.00000 63 4PY 0.00000 0.00000 0.00000 0.00000 0.27815 64 4PZ -0.00064 0.00000 0.00000 0.00000 0.00000 61 62 63 64 61 3PZ 0.53598 62 4PX 0.00000 0.52972 63 4PY 0.00000 0.00000 0.42421 64 4PZ 0.35993 0.00000 0.00000 0.59592 Gross orbital populations: 1 1 1 Al 1S 0.59948 2 2S 0.27254 3 3PX 0.34509 4 3PY 0.43623 5 3PZ 0.27806 6 4PX 0.07515 7 4PY 0.03550 8 4PZ 0.08903 9 2 Al 1S 0.59948 10 2S 0.27254 11 3PX 0.34509 12 3PY 0.43623 13 3PZ 0.27806 14 4PX 0.07515 15 4PY 0.03550 16 4PZ 0.08903 17 3 Br 1S 0.48707 18 2S 1.50058 19 3PX 0.85070 20 3PY 1.01130 21 3PZ 0.88724 22 4PX 0.75357 23 4PY 0.92980 24 4PZ 0.82797 25 4 Br 1S 0.48707 26 2S 1.50058 27 3PX 0.85070 28 3PY 1.01130 29 3PZ 0.88724 30 4PX 0.75357 31 4PY 0.92980 32 4PZ 0.82797 33 5 Cl 1S 1.17562 34 2S 0.81250 35 3PX 0.87583 36 3PY 0.79114 37 3PZ 0.90835 38 4PX 0.92610 39 4PY 0.82525 40 4PZ 0.99558 41 6 Cl 1S 1.17562 42 2S 0.81250 43 3PX 0.87583 44 3PY 0.79114 45 3PZ 0.90835 46 4PX 0.92610 47 4PY 0.82525 48 4PZ 0.99558 49 7 Cl 1S 1.17562 50 2S 0.81250 51 3PX 0.87583 52 3PY 0.79114 53 3PZ 0.90835 54 4PX 0.92610 55 4PY 0.82525 56 4PZ 0.99558 57 8 Cl 1S 1.17562 58 2S 0.81250 59 3PX 0.87583 60 3PY 0.79114 61 3PZ 0.90835 62 4PX 0.92610 63 4PY 0.82525 64 4PZ 0.99558 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 1.305371 -0.077262 0.146032 0.146032 0.308227 0.308227 2 Al -0.077262 1.305371 0.146032 0.146032 -0.002779 -0.002779 3 Br 0.146032 0.146032 7.070436 -0.051173 -0.015778 -0.015778 4 Br 0.146032 0.146032 -0.051173 7.070436 -0.015778 -0.015778 5 Cl 0.308227 -0.002779 -0.015778 -0.015778 7.048346 -0.011883 6 Cl 0.308227 -0.002779 -0.015778 -0.015778 -0.011883 7.048346 7 Cl -0.002779 0.308227 -0.015778 -0.015778 0.000000 0.000003 8 Cl -0.002779 0.308227 -0.015778 -0.015778 0.000003 0.000000 7 8 1 Al -0.002779 -0.002779 2 Al 0.308227 0.308227 3 Br -0.015778 -0.015778 4 Br -0.015778 -0.015778 5 Cl 0.000000 0.000003 6 Cl 0.000003 0.000000 7 Cl 7.048346 -0.011883 8 Cl -0.011883 7.048346 Mulliken charges: 1 1 Al 0.868930 2 Al 0.868930 3 Br -0.248214 4 Br -0.248214 5 Cl -0.310358 6 Cl -0.310358 7 Cl -0.310358 8 Cl -0.310358 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.868930 2 Al 0.868930 3 Br -0.248214 4 Br -0.248214 5 Cl -0.310358 6 Cl -0.310358 7 Cl -0.310358 8 Cl -0.310358 Electronic spatial extent (au): = 1689.7723 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -117.8383 YY= -118.6087 ZZ= -103.0121 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.6853 YY= -5.4556 ZZ= 10.1409 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3241.3702 YYYY= -1259.8462 ZZZZ= -765.4312 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -833.7986 XXZZ= -604.8745 YYZZ= -332.8363 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.377449994887D+02 E-N=-4.542599031545D+02 KE= 3.284639489185D+01 Symmetry AG KE= 5.912076722538D+00 Symmetry B1G KE= 4.481685225548D+00 Symmetry B2G KE= 2.836216225588D+00 Symmetry B3G KE= 3.081315013730D+00 Symmetry AU KE= 1.744441343255D+00 Symmetry B1U KE= 3.922148037749D+00 Symmetry B2U KE= 5.730097379273D+00 Symmetry B3U KE= 5.138414944168D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -0.862868 0.420420 2 (B3U)--O -0.849507 0.513280 3 (AG)--O -0.840210 0.517204 4 (B2U)--O -0.839348 0.548633 5 (B1G)--O -0.839247 0.550572 6 (B1U)--O -0.835744 0.476020 7 (B3U)--O -0.507695 0.491197 8 (AG)--O -0.492902 0.522844 9 (B2G)--O -0.438929 0.568938 10 (AG)--O -0.432707 0.665927 11 (B2U)--O -0.425379 0.704174 12 (B1G)--O -0.413791 0.806223 13 (B3U)--O -0.413738 0.727537 14 (B1U)--O -0.388864 0.695424 15 (B2U)--O -0.376378 0.732904 16 (B3G)--O -0.375750 0.679226 17 (B1U)--O -0.364239 0.789630 18 (AG)--O -0.363277 0.829644 19 (B3U)--O -0.361430 0.837193 20 (B2G)--O -0.357560 0.849170 21 (AU)--O -0.356213 0.872221 22 (B1G)--O -0.352953 0.884048 23 (B3G)--O -0.350673 0.861431 24 (B2U)--O -0.348671 0.879337 25 (AG)--V -0.125049 0.801315 26 (B3U)--V -0.116065 0.840061 27 (B1U)--V -0.071158 0.609418 28 (B3U)--V -0.017973 0.643433 29 (B2G)--V -0.014327 0.743261 30 (AG)--V -0.010656 0.695993 31 (B2U)--V 0.008523 0.619302 32 (B1G)--V 0.019714 0.631923 33 (B2G)--V 0.138209 0.467202 34 (B3U)--V 0.152577 0.583092 35 (B1U)--V 0.158161 0.578813 36 (B2U)--V 0.175832 0.776162 37 (AG)--V 0.187784 0.682253 38 (B1G)--V 0.201361 0.735653 39 (AG)--V 0.430438 1.143939 40 (B3G)--V 0.440624 1.205775 41 (B3U)--V 0.514977 1.265669 42 (B1U)--V 0.544166 1.249676 43 (B2U)--V 0.555376 1.241143 44 (B2G)--V 0.584185 1.342102 45 (AU)--V 0.645033 1.637433 46 (B3G)--V 0.677862 1.629379 47 (AG)--V 0.685416 1.610644 48 (B3U)--V 0.691982 1.601143 49 (B1G)--V 0.693547 1.640506 50 (B2U)--V 0.706101 1.655866 51 (B1G)--V 0.715225 1.671897 52 (B2U)--V 0.726536 1.676296 53 (AG)--V 0.740861 1.698481 54 (B1U)--V 0.763453 1.693014 55 (B3U)--V 0.774553 1.715735 56 (B2G)--V 0.794825 1.683127 57 (AG)--V 3.525476 1.244207 58 (B3U)--V 6.132623 2.069623 59 (AG)--V 7.158931 2.761331 60 (B2U)--V 7.256545 2.770722 61 (B1G)--V 8.001939 2.957635 62 (B3U)--V 9.000454 2.642151 63 (B1U)--V 18.166736 4.296152 64 (AG)--V 19.442473 4.403815 Total kinetic energy from orbitals= 3.284639489185D+01 ******************************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: AlCl4Br2 Br Bridge freq and opt Storage needed: 12574 in NPA, 16648 in NBO ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Al 1 S Val( 3S) 0.71479 -0.21501 2 Al 1 S Ryd( 4S) 0.00061 4.32146 3 Al 1 px Val( 3p) 0.34262 -0.06084 4 Al 1 px Ryd( 4p) 0.00738 0.26595 5 Al 1 py Val( 3p) 0.32641 0.00619 6 Al 1 py Ryd( 4p) 0.01264 0.25962 7 Al 1 pz Val( 3p) 0.32911 -0.10103 8 Al 1 pz Ryd( 4p) 0.00552 0.19956 9 Al 2 S Val( 3S) 0.71479 -0.21501 10 Al 2 S Ryd( 4S) 0.00061 4.32146 11 Al 2 px Val( 3p) 0.34262 -0.06084 12 Al 2 px Ryd( 4p) 0.00738 0.26595 13 Al 2 py Val( 3p) 0.32641 0.00619 14 Al 2 py Ryd( 4p) 0.01264 0.25962 15 Al 2 pz Val( 3p) 0.32911 -0.10103 16 Al 2 pz Ryd( 4p) 0.00552 0.19956 17 Br 3 S Val( 4S) 1.88396 -0.77246 18 Br 3 S Ryd( 5S) 0.00006 18.53975 19 Br 3 px Val( 4p) 1.69921 -0.37060 20 Br 3 px Ryd( 5p) 0.00040 1.08893 21 Br 3 py Val( 4p) 1.95467 -0.36568 22 Br 3 py Ryd( 5p) 0.00028 0.55438 23 Br 3 pz Val( 4p) 1.79630 -0.38351 24 Br 3 pz Ryd( 5p) 0.00018 0.58784 25 Br 4 S Val( 4S) 1.88396 -0.77246 26 Br 4 S Ryd( 5S) 0.00006 18.53975 27 Br 4 px Val( 4p) 1.69921 -0.37060 28 Br 4 px Ryd( 5p) 0.00040 1.08893 29 Br 4 py Val( 4p) 1.95467 -0.36568 30 Br 4 py Ryd( 5p) 0.00028 0.55438 31 Br 4 pz Val( 4p) 1.79630 -0.38351 32 Br 4 pz Ryd( 5p) 0.00018 0.58784 33 Cl 5 S Val( 3S) 1.90156 -0.77082 34 Cl 5 S Ryd( 4S) 0.00008 7.25291 35 Cl 5 px Val( 3p) 1.87500 -0.35134 36 Cl 5 px Ryd( 4p) 0.00013 0.92683 37 Cl 5 py Val( 3p) 1.76391 -0.36628 38 Cl 5 py Ryd( 4p) 0.00027 0.88819 39 Cl 5 pz Val( 3p) 1.92186 -0.34955 40 Cl 5 pz Ryd( 4p) 0.00012 0.71010 41 Cl 6 S Val( 3S) 1.90156 -0.77082 42 Cl 6 S Ryd( 4S) 0.00008 7.25291 43 Cl 6 px Val( 3p) 1.87500 -0.35134 44 Cl 6 px Ryd( 4p) 0.00013 0.92683 45 Cl 6 py Val( 3p) 1.76391 -0.36628 46 Cl 6 py Ryd( 4p) 0.00027 0.88819 47 Cl 6 pz Val( 3p) 1.92186 -0.34955 48 Cl 6 pz Ryd( 4p) 0.00012 0.71010 49 Cl 7 S Val( 3S) 1.90156 -0.77082 50 Cl 7 S Ryd( 4S) 0.00008 7.25291 51 Cl 7 px Val( 3p) 1.87500 -0.35134 52 Cl 7 px Ryd( 4p) 0.00013 0.92683 53 Cl 7 py Val( 3p) 1.76391 -0.36628 54 Cl 7 py Ryd( 4p) 0.00027 0.88819 55 Cl 7 pz Val( 3p) 1.92186 -0.34955 56 Cl 7 pz Ryd( 4p) 0.00012 0.71010 57 Cl 8 S Val( 3S) 1.90156 -0.77082 58 Cl 8 S Ryd( 4S) 0.00008 7.25291 59 Cl 8 px Val( 3p) 1.87500 -0.35134 60 Cl 8 px Ryd( 4p) 0.00013 0.92683 61 Cl 8 py Val( 3p) 1.76391 -0.36628 62 Cl 8 py Ryd( 4p) 0.00027 0.88819 63 Cl 8 pz Val( 3p) 1.92186 -0.34955 64 Cl 8 pz Ryd( 4p) 0.00012 0.71010 [116 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Al 1 1.26092 10.00000 1.71293 0.02614 11.73908 Al 2 1.26092 10.00000 1.71293 0.02614 11.73908 Br 3 -0.33507 28.00000 7.33414 0.00093 35.33507 Br 4 -0.33507 28.00000 7.33414 0.00093 35.33507 Cl 5 -0.46293 10.00000 7.46233 0.00060 17.46293 Cl 6 -0.46293 10.00000 7.46233 0.00060 17.46293 Cl 7 -0.46293 10.00000 7.46233 0.00060 17.46293 Cl 8 -0.46293 10.00000 7.46233 0.00060 17.46293 ======================================================================= * Total * 0.00000 116.00000 47.94346 0.05654 164.00000 Natural Population -------------------------------------------------------- Effective Core 116.00000 Valence 47.94346 ( 99.8822% of 48) Natural Minimal Basis 163.94346 ( 99.9655% of 164) Natural Rydberg Basis 0.05654 ( 0.0345% of 164) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.71)3p( 1.00)4p( 0.03) Al 2 [core]3S( 0.71)3p( 1.00)4p( 0.03) Br 3 [core]4S( 1.88)4p( 5.45) Br 4 [core]4S( 1.88)4p( 5.45) Cl 5 [core]3S( 1.90)3p( 5.56) Cl 6 [core]3S( 1.90)3p( 5.56) Cl 7 [core]3S( 1.90)3p( 5.56) Cl 8 [core]3S( 1.90)3p( 5.56) 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) 1.90 162.87676 1.12324 0 8 0 16 0 4 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 116.00000 Valence Lewis 46.87676 ( 97.660% of 48) ================== ============================ Total Lewis 162.87676 ( 99.315% of 164) ----------------------------------------------------- Valence non-Lewis 1.05989 ( 0.646% of 164) Rydberg non-Lewis 0.06334 ( 0.039% of 164) ================== ============================ Total non-Lewis 1.12324 ( 0.685% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.95587) BD ( 1)Al 1 -Br 3 ( 14.36%) 0.3789*Al 1 s( 18.88%)p 4.30( 81.12%) 0.4344 -0.0124 -0.5577 -0.0132 0.0000 0.0000 0.7056 0.0463 ( 85.64%) 0.9254*Br 3 s( 17.26%)p 4.79( 82.74%) 0.4155 0.0001 0.7071 -0.0001 0.0000 0.0000 -0.5722 -0.0012 2. (1.95587) BD ( 1)Al 1 -Br 4 ( 14.36%) 0.3789*Al 1 s( 18.88%)p 4.30( 81.12%) 0.4344 -0.0124 -0.5577 -0.0132 0.0000 0.0000 -0.7056 -0.0463 ( 85.64%) 0.9254*Br 4 s( 17.26%)p 4.79( 82.74%) 0.4155 0.0001 0.7071 -0.0001 0.0000 0.0000 0.5722 0.0012 3. (1.96601) BD ( 1)Al 1 -Cl 5 ( 17.81%) 0.4221*Al 1 s( 31.09%)p 2.22( 68.91%) 0.5575 0.0080 0.4332 0.0379 0.7037 0.0697 0.0000 0.0000 ( 82.19%) 0.9066*Cl 5 s( 22.23%)p 3.50( 77.77%) 0.4715 0.0004 -0.4340 -0.0048 -0.7676 -0.0072 0.0000 0.0000 4. (1.96601) BD ( 1)Al 1 -Cl 6 ( 17.81%) 0.4221*Al 1 s( 31.09%)p 2.22( 68.91%) 0.5575 0.0080 0.4332 0.0379 -0.7037 -0.0697 0.0000 0.0000 ( 82.19%) 0.9066*Cl 6 s( 22.23%)p 3.50( 77.77%) 0.4715 0.0004 -0.4340 -0.0048 0.7676 0.0072 0.0000 0.0000 5. (1.95587) BD ( 1)Al 2 -Br 3 ( 14.36%) 0.3789*Al 2 s( 18.88%)p 4.30( 81.12%) -0.4344 0.0124 -0.5577 -0.0132 0.0000 0.0000 -0.7056 -0.0463 ( 85.64%) 0.9254*Br 3 s( 17.26%)p 4.79( 82.74%) -0.4155 -0.0001 0.7071 -0.0001 0.0000 0.0000 0.5722 0.0012 6. (1.95587) BD ( 1)Al 2 -Br 4 ( 14.36%) 0.3789*Al 2 s( 18.88%)p 4.30( 81.12%) -0.4344 0.0124 -0.5577 -0.0132 0.0000 0.0000 0.7056 0.0463 ( 85.64%) 0.9254*Br 4 s( 17.26%)p 4.79( 82.74%) -0.4155 -0.0001 0.7071 -0.0001 0.0000 0.0000 -0.5722 -0.0012 7. (1.96601) BD ( 1)Al 2 -Cl 7 ( 17.81%) 0.4221*Al 2 s( 31.09%)p 2.22( 68.91%) 0.5575 0.0080 -0.4332 -0.0379 -0.7037 -0.0697 0.0000 0.0000 ( 82.19%) 0.9066*Cl 7 s( 22.23%)p 3.50( 77.77%) 0.4715 0.0004 0.4340 0.0048 0.7676 0.0072 0.0000 0.0000 8. (1.96601) BD ( 1)Al 2 -Cl 8 ( 17.81%) 0.4221*Al 2 s( 31.09%)p 2.22( 68.91%) 0.5575 0.0080 -0.4332 -0.0379 0.7037 0.0697 0.0000 0.0000 ( 82.19%) 0.9066*Cl 8 s( 22.23%)p 3.50( 77.77%) 0.4715 0.0004 0.4340 0.0048 -0.7676 -0.0072 0.0000 0.0000 9. (1.98116) LP ( 1)Br 3 s( 65.48%)p 0.53( 34.52%) 0.8092 0.0005 0.0000 0.0000 0.0000 0.0000 0.5875 -0.0036 10. (1.95470) LP ( 2)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0036 0.0000 0.0000 11. (1.98116) LP ( 1)Br 4 s( 65.48%)p 0.53( 34.52%) 0.8092 0.0005 0.0000 0.0000 0.0000 0.0000 -0.5875 0.0036 12. (1.95470) LP ( 2)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0036 0.0000 0.0000 13. (1.97845) LP ( 1)Cl 5 s( 77.57%)p 0.29( 22.43%) 0.8807 -0.0004 0.1879 0.0006 0.4348 -0.0003 0.0000 0.0000 14. (1.92905) LP ( 2)Cl 5 s( 0.20%)p99.99( 99.80%) 0.0445 -0.0004 0.8811 -0.0020 -0.4708 0.0015 0.0000 0.0000 15. (1.92188) LP ( 3)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0036 16. (1.97845) LP ( 1)Cl 6 s( 77.57%)p 0.29( 22.43%) 0.8807 -0.0004 0.1879 0.0006 -0.4348 0.0003 0.0000 0.0000 17. (1.92905) LP ( 2)Cl 6 s( 0.20%)p99.99( 99.80%) 0.0445 -0.0004 0.8811 -0.0020 0.4708 -0.0015 0.0000 0.0000 18. (1.92188) LP ( 3)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0036 19. (1.97845) LP ( 1)Cl 7 s( 77.57%)p 0.29( 22.43%) 0.8807 -0.0004 -0.1879 -0.0006 -0.4348 0.0003 0.0000 0.0000 20. (1.92905) LP ( 2)Cl 7 s( 0.20%)p99.99( 99.80%) 0.0445 -0.0004 -0.8811 0.0020 0.4708 -0.0015 0.0000 0.0000 21. (1.92188) LP ( 3)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0036 22. (1.97845) LP ( 1)Cl 8 s( 77.57%)p 0.29( 22.43%) 0.8807 -0.0004 -0.1879 -0.0006 0.4348 -0.0003 0.0000 0.0000 23. (1.92905) LP ( 2)Cl 8 s( 0.20%)p99.99( 99.80%) 0.0445 -0.0004 -0.8811 0.0020 -0.4708 0.0015 0.0000 0.0000 24. (1.92188) LP ( 3)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0036 25. (0.01433) RY*( 1)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 -0.0986 0.9951 0.0000 0.0000 26. (0.00816) RY*( 2)Al 1 s( 1.44%)p68.43( 98.56%) -0.0305 0.1161 -0.0498 0.9915 0.0000 0.0000 0.0000 0.0000 27. (0.00685) RY*( 3)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0655 0.9979 28. (0.00056) RY*( 4)Al 1 s( 98.61%)p 0.01( 1.39%) 0.0054 0.9930 -0.0151 -0.1168 0.0000 0.0000 0.0000 0.0000 29. (0.01433) RY*( 1)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 -0.0986 0.9951 0.0000 0.0000 30. (0.00816) RY*( 2)Al 2 s( 1.44%)p68.43( 98.56%) -0.0305 0.1161 0.0498 -0.9915 0.0000 0.0000 0.0000 0.0000 31. (0.00685) RY*( 3)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0655 0.9979 32. (0.00056) RY*( 4)Al 2 s( 98.61%)p 0.01( 1.39%) 0.0054 0.9930 0.0151 0.1168 0.0000 0.0000 0.0000 0.0000 33. (0.00040) RY*( 1)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 1.0000 0.0000 0.0000 0.0000 0.0000 34. (0.00026) RY*( 2)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 -0.0036 1.0000 0.0000 0.0000 35. (0.00020) RY*( 3)Br 3 s( 22.28%)p 3.49( 77.72%) -0.0037 0.4720 0.0000 0.0000 0.0000 0.0000 -0.0008 -0.8816 36. (0.00002) RY*( 4)Br 3 s( 77.72%)p 0.29( 22.28%) 37. (0.00040) RY*( 1)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 1.0000 0.0000 0.0000 0.0000 0.0000 38. (0.00026) RY*( 2)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 -0.0036 1.0000 0.0000 0.0000 39. (0.00020) RY*( 3)Br 4 s( 22.28%)p 3.49( 77.72%) -0.0037 0.4720 0.0000 0.0000 0.0000 0.0000 0.0008 0.8816 40. (0.00002) RY*( 4)Br 4 s( 77.72%)p 0.29( 22.28%) 41. (0.00024) RY*( 1)Cl 5 s( 12.59%)p 6.94( 87.41%) 0.0038 0.3548 -0.0035 0.4704 -0.0060 0.8079 0.0000 0.0000 42. (0.00009) RY*( 2)Cl 5 s( 42.20%)p 1.37( 57.80%) 43. (0.00010) RY*( 3)Cl 5 s( 0.00%)p 1.00(100.00%) 44. (0.00003) RY*( 4)Cl 5 s( 45.21%)p 1.21( 54.79%) 45. (0.00024) RY*( 1)Cl 6 s( 12.59%)p 6.94( 87.41%) 0.0038 0.3548 -0.0035 0.4704 0.0060 -0.8079 0.0000 0.0000 46. (0.00009) RY*( 2)Cl 6 s( 42.20%)p 1.37( 57.80%) 47. (0.00010) RY*( 3)Cl 6 s( 0.00%)p 1.00(100.00%) 48. (0.00003) RY*( 4)Cl 6 s( 45.21%)p 1.21( 54.79%) 49. (0.00024) RY*( 1)Cl 7 s( 12.59%)p 6.94( 87.41%) 0.0038 0.3548 0.0035 -0.4704 0.0060 -0.8079 0.0000 0.0000 50. (0.00009) RY*( 2)Cl 7 s( 42.20%)p 1.37( 57.80%) 51. (0.00010) RY*( 3)Cl 7 s( 0.00%)p 1.00(100.00%) 52. (0.00003) RY*( 4)Cl 7 s( 45.21%)p 1.21( 54.79%) 53. (0.00024) RY*( 1)Cl 8 s( 12.59%)p 6.94( 87.41%) 0.0038 0.3548 0.0035 -0.4704 -0.0060 0.8079 0.0000 0.0000 54. (0.00009) RY*( 2)Cl 8 s( 42.20%)p 1.37( 57.80%) 55. (0.00010) RY*( 3)Cl 8 s( 0.00%)p 1.00(100.00%) 56. (0.00003) RY*( 4)Cl 8 s( 45.21%)p 1.21( 54.79%) 57. (0.16791) BD*( 1)Al 1 -Br 3 ( 85.64%) 0.9254*Al 1 s( 18.88%)p 4.30( 81.12%) 0.4344 -0.0124 -0.5577 -0.0132 0.0000 0.0000 0.7056 0.0463 ( 14.36%) -0.3789*Br 3 s( 17.26%)p 4.79( 82.74%) 0.4155 0.0001 0.7071 -0.0001 0.0000 0.0000 -0.5722 -0.0012 58. (0.16791) BD*( 1)Al 1 -Br 4 ( 85.64%) 0.9254*Al 1 s( 18.88%)p 4.30( 81.12%) 0.4344 -0.0124 -0.5577 -0.0132 0.0000 0.0000 -0.7056 -0.0463 ( 14.36%) -0.3789*Br 4 s( 17.26%)p 4.79( 82.74%) 0.4155 0.0001 0.7071 -0.0001 0.0000 0.0000 0.5722 0.0012 59. (0.09706) BD*( 1)Al 1 -Cl 5 ( 82.19%) 0.9066*Al 1 s( 31.09%)p 2.22( 68.91%) 0.5575 0.0080 0.4332 0.0379 0.7037 0.0697 0.0000 0.0000 ( 17.81%) -0.4221*Cl 5 s( 22.23%)p 3.50( 77.77%) 0.4715 0.0004 -0.4340 -0.0048 -0.7676 -0.0072 0.0000 0.0000 60. (0.09706) BD*( 1)Al 1 -Cl 6 ( 82.19%) 0.9066*Al 1 s( 31.09%)p 2.22( 68.91%) 0.5575 0.0080 0.4332 0.0379 -0.7037 -0.0697 0.0000 0.0000 ( 17.81%) -0.4221*Cl 6 s( 22.23%)p 3.50( 77.77%) 0.4715 0.0004 -0.4340 -0.0048 0.7676 0.0072 0.0000 0.0000 61. (0.16791) BD*( 1)Al 2 -Br 3 ( 85.64%) 0.9254*Al 2 s( 18.88%)p 4.30( 81.12%) -0.4344 0.0124 -0.5577 -0.0132 0.0000 0.0000 -0.7056 -0.0463 ( 14.36%) -0.3789*Br 3 s( 17.26%)p 4.79( 82.74%) -0.4155 -0.0001 0.7071 -0.0001 0.0000 0.0000 0.5722 0.0012 62. (0.16791) BD*( 1)Al 2 -Br 4 ( 85.64%) 0.9254*Al 2 s( 18.88%)p 4.30( 81.12%) -0.4344 0.0124 -0.5577 -0.0132 0.0000 0.0000 0.7056 0.0463 ( 14.36%) -0.3789*Br 4 s( 17.26%)p 4.79( 82.74%) -0.4155 -0.0001 0.7071 -0.0001 0.0000 0.0000 -0.5722 -0.0012 63. (0.09706) BD*( 1)Al 2 -Cl 7 ( 82.19%) 0.9066*Al 2 s( 31.09%)p 2.22( 68.91%) 0.5575 0.0080 -0.4332 -0.0379 -0.7037 -0.0697 0.0000 0.0000 ( 17.81%) -0.4221*Cl 7 s( 22.23%)p 3.50( 77.77%) 0.4715 0.0004 0.4340 0.0048 0.7676 0.0072 0.0000 0.0000 64. (0.09706) BD*( 1)Al 2 -Cl 8 ( 82.19%) 0.9066*Al 2 s( 31.09%)p 2.22( 68.91%) 0.5575 0.0080 -0.4332 -0.0379 0.7037 0.0697 0.0000 0.0000 ( 17.81%) -0.4221*Cl 8 s( 22.23%)p 3.50( 77.77%) 0.4715 0.0004 0.4340 0.0048 -0.7676 -0.0072 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Al 1 -Br 3 45.4 180.0 37.2 180.0 8.2 129.0 0.0 5.5 2. BD ( 1)Al 1 -Br 4 134.6 180.0 142.8 180.0 8.2 51.0 0.0 5.5 3. BD ( 1)Al 1 -Cl 5 90.0 61.5 90.0 58.6 2.8 -- -- -- 4. BD ( 1)Al 1 -Cl 6 90.0 298.5 90.0 301.4 2.8 -- -- -- 5. BD ( 1)Al 2 -Br 3 45.4 0.0 37.2 0.0 8.2 129.0 180.0 5.5 6. BD ( 1)Al 2 -Br 4 134.6 0.0 142.8 0.0 8.2 51.0 180.0 5.5 7. BD ( 1)Al 2 -Cl 7 90.0 241.5 90.0 238.6 2.8 -- -- -- 8. BD ( 1)Al 2 -Cl 8 90.0 118.5 90.0 121.4 2.8 -- -- -- 9. LP ( 1)Br 3 -- -- 0.0 0.0 -- -- -- -- 10. LP ( 2)Br 3 -- -- 90.0 90.0 -- -- -- -- 11. LP ( 1)Br 4 -- -- 180.0 0.0 -- -- -- -- 12. LP ( 2)Br 4 -- -- 90.0 90.0 -- -- -- -- 14. LP ( 2)Cl 5 -- -- 90.0 331.9 -- -- -- -- 15. LP ( 3)Cl 5 -- -- 0.0 0.0 -- -- -- -- 17. LP ( 2)Cl 6 -- -- 90.0 28.1 -- -- -- -- 18. LP ( 3)Cl 6 -- -- 0.0 0.0 -- -- -- -- 20. LP ( 2)Cl 7 -- -- 90.0 151.9 -- -- -- -- 21. LP ( 3)Cl 7 -- -- 0.0 0.0 -- -- -- -- 23. LP ( 2)Cl 8 -- -- 90.0 208.1 -- -- -- -- 24. LP ( 3)Cl 8 -- -- 0.0 0.0 -- -- -- -- 57. BD*( 1)Al 1 -Br 3 45.4 180.0 37.2 180.0 8.2 129.0 0.0 5.5 58. BD*( 1)Al 1 -Br 4 134.6 180.0 142.8 180.0 8.2 51.0 0.0 5.5 61. BD*( 1)Al 2 -Br 3 45.4 0.0 37.2 0.0 8.2 129.0 180.0 5.5 62. BD*( 1)Al 2 -Br 4 134.6 0.0 142.8 0.0 8.2 51.0 180.0 5.5 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Al 1 -Br 3 / 28. RY*( 4)Al 1 0.55 4.88 0.047 1. BD ( 1)Al 1 -Br 3 / 30. RY*( 2)Al 2 0.59 0.79 0.019 1. BD ( 1)Al 1 -Br 3 / 57. BD*( 1)Al 1 -Br 3 0.54 0.49 0.015 1. BD ( 1)Al 1 -Br 3 / 58. BD*( 1)Al 1 -Br 4 4.00 0.49 0.041 1. BD ( 1)Al 1 -Br 3 / 59. BD*( 1)Al 1 -Cl 5 2.33 0.59 0.034 1. BD ( 1)Al 1 -Br 3 / 60. BD*( 1)Al 1 -Cl 6 2.33 0.59 0.034 1. BD ( 1)Al 1 -Br 3 / 62. BD*( 1)Al 2 -Br 4 1.33 0.49 0.023 1. BD ( 1)Al 1 -Br 3 / 63. BD*( 1)Al 2 -Cl 7 0.68 0.59 0.018 1. BD ( 1)Al 1 -Br 3 / 64. BD*( 1)Al 2 -Cl 8 0.68 0.59 0.018 2. BD ( 1)Al 1 -Br 4 / 28. RY*( 4)Al 1 0.55 4.88 0.047 2. BD ( 1)Al 1 -Br 4 / 30. RY*( 2)Al 2 0.59 0.79 0.019 2. BD ( 1)Al 1 -Br 4 / 57. BD*( 1)Al 1 -Br 3 4.00 0.49 0.041 2. BD ( 1)Al 1 -Br 4 / 58. BD*( 1)Al 1 -Br 4 0.54 0.49 0.015 2. BD ( 1)Al 1 -Br 4 / 59. BD*( 1)Al 1 -Cl 5 2.33 0.59 0.034 2. BD ( 1)Al 1 -Br 4 / 60. BD*( 1)Al 1 -Cl 6 2.33 0.59 0.034 2. BD ( 1)Al 1 -Br 4 / 61. BD*( 1)Al 2 -Br 3 1.33 0.49 0.023 2. BD ( 1)Al 1 -Br 4 / 63. BD*( 1)Al 2 -Cl 7 0.68 0.59 0.018 2. BD ( 1)Al 1 -Br 4 / 64. BD*( 1)Al 2 -Cl 8 0.68 0.59 0.018 3. BD ( 1)Al 1 -Cl 5 / 28. RY*( 4)Al 1 0.53 4.94 0.046 3. BD ( 1)Al 1 -Cl 5 / 57. BD*( 1)Al 1 -Br 3 2.82 0.55 0.037 3. BD ( 1)Al 1 -Cl 5 / 58. BD*( 1)Al 1 -Br 4 2.82 0.55 0.037 3. BD ( 1)Al 1 -Cl 5 / 60. BD*( 1)Al 1 -Cl 6 2.42 0.66 0.036 4. BD ( 1)Al 1 -Cl 6 / 28. RY*( 4)Al 1 0.53 4.94 0.046 4. BD ( 1)Al 1 -Cl 6 / 57. BD*( 1)Al 1 -Br 3 2.82 0.55 0.037 4. BD ( 1)Al 1 -Cl 6 / 58. BD*( 1)Al 1 -Br 4 2.82 0.55 0.037 4. BD ( 1)Al 1 -Cl 6 / 59. BD*( 1)Al 1 -Cl 5 2.42 0.66 0.036 5. BD ( 1)Al 2 -Br 3 / 26. RY*( 2)Al 1 0.59 0.79 0.019 5. BD ( 1)Al 2 -Br 3 / 32. RY*( 4)Al 2 0.55 4.88 0.047 5. BD ( 1)Al 2 -Br 3 / 58. BD*( 1)Al 1 -Br 4 1.33 0.49 0.023 5. BD ( 1)Al 2 -Br 3 / 59. BD*( 1)Al 1 -Cl 5 0.68 0.59 0.018 5. BD ( 1)Al 2 -Br 3 / 60. BD*( 1)Al 1 -Cl 6 0.68 0.59 0.018 5. BD ( 1)Al 2 -Br 3 / 61. BD*( 1)Al 2 -Br 3 0.54 0.49 0.015 5. BD ( 1)Al 2 -Br 3 / 62. BD*( 1)Al 2 -Br 4 4.00 0.49 0.041 5. BD ( 1)Al 2 -Br 3 / 63. BD*( 1)Al 2 -Cl 7 2.33 0.59 0.034 5. BD ( 1)Al 2 -Br 3 / 64. BD*( 1)Al 2 -Cl 8 2.33 0.59 0.034 6. BD ( 1)Al 2 -Br 4 / 26. RY*( 2)Al 1 0.59 0.79 0.019 6. BD ( 1)Al 2 -Br 4 / 32. RY*( 4)Al 2 0.55 4.88 0.047 6. BD ( 1)Al 2 -Br 4 / 57. BD*( 1)Al 1 -Br 3 1.33 0.49 0.023 6. BD ( 1)Al 2 -Br 4 / 59. BD*( 1)Al 1 -Cl 5 0.68 0.59 0.018 6. BD ( 1)Al 2 -Br 4 / 60. BD*( 1)Al 1 -Cl 6 0.68 0.59 0.018 6. BD ( 1)Al 2 -Br 4 / 61. BD*( 1)Al 2 -Br 3 4.00 0.49 0.041 6. BD ( 1)Al 2 -Br 4 / 62. BD*( 1)Al 2 -Br 4 0.54 0.49 0.015 6. BD ( 1)Al 2 -Br 4 / 63. BD*( 1)Al 2 -Cl 7 2.33 0.59 0.034 6. BD ( 1)Al 2 -Br 4 / 64. BD*( 1)Al 2 -Cl 8 2.33 0.59 0.034 7. BD ( 1)Al 2 -Cl 7 / 32. RY*( 4)Al 2 0.53 4.94 0.046 7. BD ( 1)Al 2 -Cl 7 / 61. BD*( 1)Al 2 -Br 3 2.82 0.55 0.037 7. BD ( 1)Al 2 -Cl 7 / 62. BD*( 1)Al 2 -Br 4 2.82 0.55 0.037 7. BD ( 1)Al 2 -Cl 7 / 64. BD*( 1)Al 2 -Cl 8 2.42 0.66 0.036 8. BD ( 1)Al 2 -Cl 8 / 32. RY*( 4)Al 2 0.53 4.94 0.046 8. BD ( 1)Al 2 -Cl 8 / 61. BD*( 1)Al 2 -Br 3 2.82 0.55 0.037 8. BD ( 1)Al 2 -Cl 8 / 62. BD*( 1)Al 2 -Br 4 2.82 0.55 0.037 8. BD ( 1)Al 2 -Cl 8 / 63. BD*( 1)Al 2 -Cl 7 2.42 0.66 0.036 9. LP ( 1)Br 3 / 27. RY*( 3)Al 1 1.27 0.82 0.029 9. LP ( 1)Br 3 / 31. RY*( 3)Al 2 1.27 0.82 0.029 9. LP ( 1)Br 3 / 35. RY*( 3)Br 3 0.51 6.02 0.050 10. LP ( 2)Br 3 / 42. RY*( 2)Cl 5 0.54 3.75 0.041 10. LP ( 2)Br 3 / 46. RY*( 2)Cl 6 0.54 3.75 0.041 10. LP ( 2)Br 3 / 50. RY*( 2)Cl 7 0.54 3.75 0.041 10. LP ( 2)Br 3 / 54. RY*( 2)Cl 8 0.54 3.75 0.041 10. LP ( 2)Br 3 / 59. BD*( 1)Al 1 -Cl 5 3.57 0.42 0.035 10. LP ( 2)Br 3 / 60. BD*( 1)Al 1 -Cl 6 3.57 0.42 0.035 10. LP ( 2)Br 3 / 63. BD*( 1)Al 2 -Cl 7 3.57 0.42 0.035 10. LP ( 2)Br 3 / 64. BD*( 1)Al 2 -Cl 8 3.57 0.42 0.035 11. LP ( 1)Br 4 / 27. RY*( 3)Al 1 1.27 0.82 0.029 11. LP ( 1)Br 4 / 31. RY*( 3)Al 2 1.27 0.82 0.029 11. LP ( 1)Br 4 / 39. RY*( 3)Br 4 0.51 6.02 0.050 12. LP ( 2)Br 4 / 42. RY*( 2)Cl 5 0.54 3.75 0.041 12. LP ( 2)Br 4 / 46. RY*( 2)Cl 6 0.54 3.75 0.041 12. LP ( 2)Br 4 / 50. RY*( 2)Cl 7 0.54 3.75 0.041 12. LP ( 2)Br 4 / 54. RY*( 2)Cl 8 0.54 3.75 0.041 12. LP ( 2)Br 4 / 59. BD*( 1)Al 1 -Cl 5 3.57 0.42 0.035 12. LP ( 2)Br 4 / 60. BD*( 1)Al 1 -Cl 6 3.57 0.42 0.035 12. LP ( 2)Br 4 / 63. BD*( 1)Al 2 -Cl 7 3.57 0.42 0.035 12. LP ( 2)Br 4 / 64. BD*( 1)Al 2 -Cl 8 3.57 0.42 0.035 13. LP ( 1)Cl 5 / 25. RY*( 1)Al 1 3.44 0.93 0.050 13. LP ( 1)Cl 5 / 26. RY*( 2)Al 1 1.03 0.91 0.027 13. LP ( 1)Cl 5 / 28. RY*( 4)Al 1 0.73 5.00 0.054 13. LP ( 1)Cl 5 / 46. RY*( 2)Cl 6 0.50 4.04 0.040 13. LP ( 1)Cl 5 / 60. BD*( 1)Al 1 -Cl 6 1.38 0.72 0.029 14. LP ( 2)Cl 5 / 26. RY*( 2)Al 1 0.53 0.60 0.016 14. LP ( 2)Cl 5 / 48. RY*( 4)Cl 6 0.70 3.59 0.046 14. LP ( 2)Cl 5 / 57. BD*( 1)Al 1 -Br 3 4.98 0.30 0.035 14. LP ( 2)Cl 5 / 58. BD*( 1)Al 1 -Br 4 4.98 0.30 0.035 14. LP ( 2)Cl 5 / 60. BD*( 1)Al 1 -Cl 6 7.89 0.41 0.051 15. LP ( 3)Cl 5 / 57. BD*( 1)Al 1 -Br 3 7.47 0.30 0.043 15. LP ( 3)Cl 5 / 58. BD*( 1)Al 1 -Br 4 7.47 0.30 0.043 16. LP ( 1)Cl 6 / 25. RY*( 1)Al 1 3.44 0.93 0.050 16. LP ( 1)Cl 6 / 26. RY*( 2)Al 1 1.03 0.91 0.027 16. LP ( 1)Cl 6 / 28. RY*( 4)Al 1 0.73 5.00 0.054 16. LP ( 1)Cl 6 / 42. RY*( 2)Cl 5 0.50 4.04 0.040 16. LP ( 1)Cl 6 / 59. BD*( 1)Al 1 -Cl 5 1.38 0.72 0.029 17. LP ( 2)Cl 6 / 26. RY*( 2)Al 1 0.53 0.60 0.016 17. LP ( 2)Cl 6 / 44. RY*( 4)Cl 5 0.70 3.59 0.046 17. LP ( 2)Cl 6 / 57. BD*( 1)Al 1 -Br 3 4.98 0.30 0.035 17. LP ( 2)Cl 6 / 58. BD*( 1)Al 1 -Br 4 4.98 0.30 0.035 17. LP ( 2)Cl 6 / 59. BD*( 1)Al 1 -Cl 5 7.89 0.41 0.051 18. LP ( 3)Cl 6 / 57. BD*( 1)Al 1 -Br 3 7.47 0.30 0.043 18. LP ( 3)Cl 6 / 58. BD*( 1)Al 1 -Br 4 7.47 0.30 0.043 19. LP ( 1)Cl 7 / 29. RY*( 1)Al 2 3.44 0.93 0.050 19. LP ( 1)Cl 7 / 30. RY*( 2)Al 2 1.03 0.91 0.027 19. LP ( 1)Cl 7 / 32. RY*( 4)Al 2 0.73 5.00 0.054 19. LP ( 1)Cl 7 / 54. RY*( 2)Cl 8 0.50 4.04 0.040 19. LP ( 1)Cl 7 / 64. BD*( 1)Al 2 -Cl 8 1.38 0.72 0.029 20. LP ( 2)Cl 7 / 30. RY*( 2)Al 2 0.53 0.60 0.016 20. LP ( 2)Cl 7 / 56. RY*( 4)Cl 8 0.70 3.59 0.046 20. LP ( 2)Cl 7 / 61. BD*( 1)Al 2 -Br 3 4.98 0.30 0.035 20. LP ( 2)Cl 7 / 62. BD*( 1)Al 2 -Br 4 4.98 0.30 0.035 20. LP ( 2)Cl 7 / 64. BD*( 1)Al 2 -Cl 8 7.89 0.41 0.051 21. LP ( 3)Cl 7 / 61. BD*( 1)Al 2 -Br 3 7.47 0.30 0.043 21. LP ( 3)Cl 7 / 62. BD*( 1)Al 2 -Br 4 7.47 0.30 0.043 22. LP ( 1)Cl 8 / 29. RY*( 1)Al 2 3.44 0.93 0.050 22. LP ( 1)Cl 8 / 30. RY*( 2)Al 2 1.03 0.91 0.027 22. LP ( 1)Cl 8 / 32. RY*( 4)Al 2 0.73 5.00 0.054 22. LP ( 1)Cl 8 / 50. RY*( 2)Cl 7 0.50 4.04 0.040 22. LP ( 1)Cl 8 / 63. BD*( 1)Al 2 -Cl 7 1.38 0.72 0.029 23. LP ( 2)Cl 8 / 30. RY*( 2)Al 2 0.53 0.60 0.016 23. LP ( 2)Cl 8 / 52. RY*( 4)Cl 7 0.70 3.59 0.046 23. LP ( 2)Cl 8 / 61. BD*( 1)Al 2 -Br 3 4.98 0.30 0.035 23. LP ( 2)Cl 8 / 62. BD*( 1)Al 2 -Br 4 4.98 0.30 0.035 23. LP ( 2)Cl 8 / 63. BD*( 1)Al 2 -Cl 7 7.89 0.41 0.051 24. LP ( 3)Cl 8 / 61. BD*( 1)Al 2 -Br 3 7.47 0.30 0.043 24. LP ( 3)Cl 8 / 62. BD*( 1)Al 2 -Br 4 7.47 0.30 0.043 57. BD*( 1)Al 1 -Br 3 / 28. RY*( 4)Al 1 1.37 4.39 0.239 57. BD*( 1)Al 1 -Br 3 / 32. RY*( 4)Al 2 0.85 4.39 0.188 57. BD*( 1)Al 1 -Br 3 / 33. RY*( 1)Br 3 1.43 1.14 0.124 57. BD*( 1)Al 1 -Br 3 / 35. RY*( 3)Br 3 1.76 5.44 0.301 57. BD*( 1)Al 1 -Br 3 / 36. RY*( 4)Br 3 1.78 13.78 0.483 57. BD*( 1)Al 1 -Br 3 / 37. RY*( 1)Br 4 0.86 1.14 0.096 58. BD*( 1)Al 1 -Br 4 / 28. RY*( 4)Al 1 1.37 4.39 0.239 58. BD*( 1)Al 1 -Br 4 / 32. RY*( 4)Al 2 0.85 4.39 0.188 58. BD*( 1)Al 1 -Br 4 / 33. RY*( 1)Br 3 0.86 1.14 0.096 58. BD*( 1)Al 1 -Br 4 / 37. RY*( 1)Br 4 1.43 1.14 0.124 58. BD*( 1)Al 1 -Br 4 / 39. RY*( 3)Br 4 1.76 5.44 0.301 58. BD*( 1)Al 1 -Br 4 / 40. RY*( 4)Br 4 1.78 13.78 0.483 61. BD*( 1)Al 2 -Br 3 / 28. RY*( 4)Al 1 0.85 4.39 0.188 61. BD*( 1)Al 2 -Br 3 / 32. RY*( 4)Al 2 1.37 4.39 0.239 61. BD*( 1)Al 2 -Br 3 / 33. RY*( 1)Br 3 1.43 1.14 0.124 61. BD*( 1)Al 2 -Br 3 / 35. RY*( 3)Br 3 1.76 5.44 0.301 61. BD*( 1)Al 2 -Br 3 / 36. RY*( 4)Br 3 1.78 13.78 0.483 61. BD*( 1)Al 2 -Br 3 / 37. RY*( 1)Br 4 0.86 1.14 0.096 62. BD*( 1)Al 2 -Br 4 / 28. RY*( 4)Al 1 0.85 4.39 0.188 62. BD*( 1)Al 2 -Br 4 / 32. RY*( 4)Al 2 1.37 4.39 0.239 62. BD*( 1)Al 2 -Br 4 / 33. RY*( 1)Br 3 0.86 1.14 0.096 62. BD*( 1)Al 2 -Br 4 / 37. RY*( 1)Br 4 1.43 1.14 0.124 62. BD*( 1)Al 2 -Br 4 / 39. RY*( 3)Br 4 1.76 5.44 0.301 62. BD*( 1)Al 2 -Br 4 / 40. RY*( 4)Br 4 1.78 13.78 0.483 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Al2Cl4Br2) 1. BD ( 1)Al 1 -Br 3 1.95587 -0.53363 58(g),59(g),60(g),62(v) 63(v),64(v),30(v),57(g) 28(g) 2. BD ( 1)Al 1 -Br 4 1.95587 -0.53363 57(g),59(g),60(g),61(v) 63(v),64(v),30(v),58(g) 28(g) 3. BD ( 1)Al 1 -Cl 5 1.96601 -0.60147 57(g),58(g),60(g),28(g) 4. BD ( 1)Al 1 -Cl 6 1.96601 -0.60147 57(g),58(g),59(g),28(g) 5. BD ( 1)Al 2 -Br 3 1.95587 -0.53363 62(g),63(g),64(g),58(v) 59(v),60(v),26(v),61(g) 32(g) 6. BD ( 1)Al 2 -Br 4 1.95587 -0.53363 61(g),63(g),64(g),57(v) 59(v),60(v),26(v),62(g) 32(g) 7. BD ( 1)Al 2 -Cl 7 1.96601 -0.60147 61(g),62(g),64(g),32(g) 8. BD ( 1)Al 2 -Cl 8 1.96601 -0.60147 61(g),62(g),63(g),32(g) 9. LP ( 1)Br 3 1.98116 -0.61975 27(v),31(v),35(g) 10. LP ( 2)Br 3 1.95470 -0.36564 59(v),60(v),63(v),64(v) 42(r),46(r),50(r),54(r) 11. LP ( 1)Br 4 1.98116 -0.61975 27(v),31(v),39(g) 12. LP ( 2)Br 4 1.95470 -0.36564 59(v),60(v),63(v),64(v) 42(r),46(r),50(r),54(r) 13. LP ( 1)Cl 5 1.97845 -0.66029 25(v),60(v),26(v),28(v) 59(g),46(r) 14. LP ( 2)Cl 5 1.92905 -0.34822 60(v),57(v),58(v),48(r) 26(v) 15. LP ( 3)Cl 5 1.92188 -0.34959 57(v),58(v) 16. LP ( 1)Cl 6 1.97845 -0.66029 25(v),59(v),26(v),28(v) 60(g),42(r) 17. LP ( 2)Cl 6 1.92905 -0.34822 59(v),57(v),58(v),44(r) 26(v) 18. LP ( 3)Cl 6 1.92188 -0.34959 57(v),58(v) 19. LP ( 1)Cl 7 1.97845 -0.66029 29(v),64(v),30(v),32(v) 63(g),54(r) 20. LP ( 2)Cl 7 1.92905 -0.34822 64(v),61(v),62(v),56(r) 30(v) 21. LP ( 3)Cl 7 1.92188 -0.34959 61(v),62(v) 22. LP ( 1)Cl 8 1.97845 -0.66029 29(v),63(v),30(v),32(v) 64(g),50(r) 23. LP ( 2)Cl 8 1.92905 -0.34822 63(v),61(v),62(v),52(r) 30(v) 24. LP ( 3)Cl 8 1.92188 -0.34959 61(v),62(v) 25. RY*( 1)Al 1 0.01433 0.26510 26. RY*( 2)Al 1 0.00816 0.25254 27. RY*( 3)Al 1 0.00685 0.20094 28. RY*( 4)Al 1 0.00056 4.34179 29. RY*( 1)Al 2 0.01433 0.26510 30. RY*( 2)Al 2 0.00816 0.25254 31. RY*( 3)Al 2 0.00685 0.20094 32. RY*( 4)Al 2 0.00056 4.34179 33. RY*( 1)Br 3 0.00040 1.08897 34. RY*( 2)Br 3 0.00026 0.55434 35. RY*( 3)Br 3 0.00020 5.39623 36. RY*( 4)Br 3 0.00002 13.73107 37. RY*( 1)Br 4 0.00040 1.08897 38. RY*( 2)Br 4 0.00026 0.55434 39. RY*( 3)Br 4 0.00020 5.39623 40. RY*( 4)Br 4 0.00002 13.73107 41. RY*( 1)Cl 5 0.00024 2.44039 42. RY*( 2)Cl 5 0.00009 3.38079 43. RY*( 3)Cl 5 0.00010 0.71014 44. RY*( 4)Cl 5 0.00003 3.24608 45. RY*( 1)Cl 6 0.00024 2.44039 46. RY*( 2)Cl 6 0.00009 3.38079 47. RY*( 3)Cl 6 0.00010 0.71014 48. RY*( 4)Cl 6 0.00003 3.24608 49. RY*( 1)Cl 7 0.00024 2.44039 50. RY*( 2)Cl 7 0.00009 3.38079 51. RY*( 3)Cl 7 0.00010 0.71014 52. RY*( 4)Cl 7 0.00003 3.24608 53. RY*( 1)Cl 8 0.00024 2.44039 54. RY*( 2)Cl 8 0.00009 3.38079 55. RY*( 3)Cl 8 0.00010 0.71014 56. RY*( 4)Cl 8 0.00003 3.24608 57. BD*( 1)Al 1 -Br 3 0.16791 -0.04699 61(g),58(g),62(v),36(g) 35(g),33(g),28(g),37(v) 32(v) 58. BD*( 1)Al 1 -Br 4 0.16791 -0.04699 62(g),57(g),61(v),40(g) 39(g),37(g),28(g),33(v) 32(v) 59. BD*( 1)Al 1 -Cl 5 0.09706 0.05728 60. BD*( 1)Al 1 -Cl 6 0.09706 0.05728 61. BD*( 1)Al 2 -Br 3 0.16791 -0.04699 62(g),57(g),58(v),36(g) 35(g),33(g),32(g),37(v) 28(v) 62. BD*( 1)Al 2 -Br 4 0.16791 -0.04699 61(g),58(g),57(v),40(g) 39(g),37(g),32(g),33(v) 28(v) 63. BD*( 1)Al 2 -Cl 7 0.09706 0.05728 64. BD*( 1)Al 2 -Cl 8 0.09706 0.05728 ------------------------------- Total Lewis 162.87676 ( 99.3151%) Valence non-Lewis 1.05989 ( 0.6463%) Rydberg non-Lewis 0.06334 ( 0.0386%) ------------------------------- Total unit 1 164.00000 (100.0000%) Charge unit 1 0.00000 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1111. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000046904 0.000000000 0.000000000 2 13 -0.000046904 0.000000000 0.000000000 3 35 0.000000000 0.000000000 -0.000087208 4 35 0.000000000 0.000000000 0.000087208 5 17 0.000010172 0.000033815 0.000000000 6 17 0.000010172 -0.000033815 0.000000000 7 17 -0.000010172 -0.000033815 0.000000000 8 17 -0.000010172 0.000033815 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087208 RMS 0.000032014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054554 RMS 0.000023488 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 0.06008 0.06008 0.07405 0.07515 Eigenvalues --- 0.10458 0.13269 0.13269 0.13269 0.13269 Eigenvalues --- 0.16297 0.17036 0.17618 0.20049 0.20049 Eigenvalues --- 0.20049 0.20049 0.25000 RFO step: Lambda=-2.30716855D-07 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00029046 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.49D-12 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.89123 -0.00005 0.00000 -0.00091 -0.00091 4.89032 R2 4.89123 -0.00005 0.00000 -0.00091 -0.00091 4.89032 R3 4.12067 -0.00003 0.00000 -0.00017 -0.00017 4.12050 R4 4.12067 -0.00003 0.00000 -0.00017 -0.00017 4.12050 R5 4.89123 -0.00005 0.00000 -0.00091 -0.00091 4.89032 R6 4.89123 -0.00005 0.00000 -0.00091 -0.00091 4.89032 R7 4.12067 -0.00003 0.00000 -0.00017 -0.00017 4.12050 R8 4.12067 -0.00003 0.00000 -0.00017 -0.00017 4.12050 A1 1.55565 -0.00002 0.00000 -0.00006 -0.00006 1.55559 A2 1.91809 0.00001 0.00000 0.00003 0.00003 1.91812 A3 1.91809 0.00001 0.00000 0.00003 0.00003 1.91812 A4 1.91809 0.00001 0.00000 0.00003 0.00003 1.91812 A5 1.91809 0.00001 0.00000 0.00003 0.00003 1.91812 A6 2.14546 -0.00001 0.00000 -0.00007 -0.00007 2.14539 A7 1.55565 -0.00002 0.00000 -0.00006 -0.00006 1.55559 A8 1.91809 0.00001 0.00000 0.00003 0.00003 1.91812 A9 1.91809 0.00001 0.00000 0.00003 0.00003 1.91812 A10 1.91809 0.00001 0.00000 0.00003 0.00003 1.91812 A11 1.91809 0.00001 0.00000 0.00003 0.00003 1.91812 A12 2.14546 -0.00001 0.00000 -0.00007 -0.00007 2.14539 A13 1.58594 0.00002 0.00000 0.00006 0.00006 1.58600 A14 1.58594 0.00002 0.00000 0.00006 0.00006 1.58600 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 1.93534 0.00000 0.00000 0.00002 0.00002 1.93536 D3 -1.93534 0.00000 0.00000 -0.00002 -0.00002 -1.93536 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.93534 0.00000 0.00000 -0.00002 -0.00002 -1.93536 D6 1.93534 0.00000 0.00000 0.00002 0.00002 1.93536 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 1.93534 0.00000 0.00000 0.00002 0.00002 1.93536 D9 -1.93534 0.00000 0.00000 -0.00002 -0.00002 -1.93536 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.93534 0.00000 0.00000 -0.00002 -0.00002 -1.93536 D12 1.93534 0.00000 0.00000 0.00002 0.00002 1.93536 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000743 0.001800 YES RMS Displacement 0.000290 0.001200 YES Predicted change in Energy=-1.153584D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.5883 -DE/DX = -0.0001 ! ! R2 R(1,4) 2.5883 -DE/DX = -0.0001 ! ! R3 R(1,5) 2.1806 -DE/DX = 0.0 ! ! R4 R(1,6) 2.1806 -DE/DX = 0.0 ! ! R5 R(2,3) 2.5883 -DE/DX = -0.0001 ! ! R6 R(2,4) 2.5883 -DE/DX = -0.0001 ! ! R7 R(2,7) 2.1806 -DE/DX = 0.0 ! ! R8 R(2,8) 2.1806 -DE/DX = 0.0 ! ! A1 A(3,1,4) 89.1322 -DE/DX = 0.0 ! ! A2 A(3,1,5) 109.8983 -DE/DX = 0.0 ! ! A3 A(3,1,6) 109.8983 -DE/DX = 0.0 ! ! A4 A(4,1,5) 109.8983 -DE/DX = 0.0 ! ! A5 A(4,1,6) 109.8983 -DE/DX = 0.0 ! ! A6 A(5,1,6) 122.9259 -DE/DX = 0.0 ! ! A7 A(3,2,4) 89.1322 -DE/DX = 0.0 ! ! A8 A(3,2,7) 109.8983 -DE/DX = 0.0 ! ! A9 A(3,2,8) 109.8983 -DE/DX = 0.0 ! ! A10 A(4,2,7) 109.8983 -DE/DX = 0.0 ! ! A11 A(4,2,8) 109.8983 -DE/DX = 0.0 ! ! A12 A(7,2,8) 122.9259 -DE/DX = 0.0 ! ! A13 A(1,3,2) 90.8678 -DE/DX = 0.0 ! ! A14 A(1,4,2) 90.8678 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) 0.0 -DE/DX = 0.0 ! ! D2 D(5,1,3,2) 110.8867 -DE/DX = 0.0 ! ! D3 D(6,1,3,2) -110.8867 -DE/DX = 0.0 ! ! D4 D(3,1,4,2) 0.0 -DE/DX = 0.0 ! ! D5 D(5,1,4,2) -110.8867 -DE/DX = 0.0 ! ! D6 D(6,1,4,2) 110.8867 -DE/DX = 0.0 ! ! D7 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! ! D8 D(7,2,3,1) 110.8867 -DE/DX = 0.0 ! ! D9 D(8,2,3,1) -110.8867 -DE/DX = 0.0 ! ! D10 D(3,2,4,1) 0.0 -DE/DX = 0.0 ! ! D11 D(7,2,4,1) -110.8867 -DE/DX = 0.0 ! ! D12 D(8,2,4,1) 110.8867 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.844031 0.000000 0.000000 2 13 0 1.844031 0.000000 0.000000 3 35 0 0.000000 0.000000 1.816312 4 35 0 0.000000 0.000000 -1.816312 5 17 0 -2.885746 -1.915646 0.000000 6 17 0 -2.885746 1.915646 0.000000 7 17 0 2.885746 1.915646 0.000000 8 17 0 2.885746 -1.915646 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.688062 0.000000 3 Br 2.588327 2.588327 0.000000 4 Br 2.588327 2.588327 3.632624 0.000000 5 Cl 2.180566 5.102988 3.911038 3.911038 0.000000 6 Cl 2.180566 5.102988 3.911038 3.911038 3.831292 7 Cl 5.102988 2.180566 3.911038 3.911038 6.927403 8 Cl 5.102988 2.180566 3.911038 3.911038 5.771492 6 7 8 6 Cl 0.000000 7 Cl 5.771492 0.000000 8 Cl 6.927403 3.831292 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.844031 0.000000 0.000000 2 13 0 -1.844031 0.000000 0.000000 3 35 0 0.000000 0.000000 1.816312 4 35 0 0.000000 0.000000 -1.816312 5 17 0 2.885746 1.915646 0.000000 6 17 0 2.885746 -1.915646 0.000000 7 17 0 -2.885746 -1.915646 0.000000 8 17 0 -2.885746 1.915646 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4887601 0.2714733 0.2703983 1|1| IMPERIAL COLLEGE-SKCH-135-015|FOpt|RB3LYP|Gen|Al2Br2Cl4|AK7317|16 -May-2019|0||# opt freq b3lyp/gen pop=(nbo,full) geom=connectivity gfi nput pseudo=read||AlCl4Br2 Br Bridge freq and opt||0,1|Al,-1.84403093, 0.,0.|Al,1.84403093,0.,0.|Br,0.,0.,1.81631191|Br,0.,0.,-1.81631191|Cl, -2.88574606,-1.9156459,0.|Cl,-2.88574606,1.9156459,0.|Cl,2.88574606,1. 9156459,0.|Cl,2.88574606,-1.9156459,0.||Version=EM64W-G09RevD.01|State =1-AG|HF=-90.4623725|RMSD=3.514e-009|RMSF=3.201e-005|Dipole=0.,0.,0.|Q uadrupole=-3.4833729,-4.0561376,7.5395105,0.,0.,0.|PG=D02H [C2(Al1.Al1 ),C2"(Br1.Br1),SG"(Cl4)]||@ Ideas are like rabbits. You get a couple and learn how to handle them, and pretty soon you have a dozen. -- John Steinbeck Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 16 16:30:21 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: "\\icnas1.cc.ic.ac.uk\ak7317\3rdyearlab\AK_aluminium_optimised_opt_freq.chk" ------------------------------- AlCl4Br2 Br Bridge freq and opt ------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Al,0,-1.84403093,0.,0. Al,0,1.84403093,0.,0. Br,0,0.,0.,1.81631191 Br,0,0.,0.,-1.81631191 Cl,0,-2.88574606,-1.9156459,0. Cl,0,-2.88574606,1.9156459,0. Cl,0,2.88574606,1.9156459,0. Cl,0,2.88574606,-1.9156459,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.5883 calculate D2E/DX2 analytically ! ! R2 R(1,4) 2.5883 calculate D2E/DX2 analytically ! ! R3 R(1,5) 2.1806 calculate D2E/DX2 analytically ! ! R4 R(1,6) 2.1806 calculate D2E/DX2 analytically ! ! R5 R(2,3) 2.5883 calculate D2E/DX2 analytically ! ! R6 R(2,4) 2.5883 calculate D2E/DX2 analytically ! ! R7 R(2,7) 2.1806 calculate D2E/DX2 analytically ! ! R8 R(2,8) 2.1806 calculate D2E/DX2 analytically ! ! A1 A(3,1,4) 89.1322 calculate D2E/DX2 analytically ! ! A2 A(3,1,5) 109.8983 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 109.8983 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 109.8983 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 109.8983 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 122.9259 calculate D2E/DX2 analytically ! ! A7 A(3,2,4) 89.1322 calculate D2E/DX2 analytically ! ! A8 A(3,2,7) 109.8983 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 109.8983 calculate D2E/DX2 analytically ! ! A10 A(4,2,7) 109.8983 calculate D2E/DX2 analytically ! ! A11 A(4,2,8) 109.8983 calculate D2E/DX2 analytically ! ! A12 A(7,2,8) 122.9259 calculate D2E/DX2 analytically ! ! A13 A(1,3,2) 90.8678 calculate D2E/DX2 analytically ! ! A14 A(1,4,2) 90.8678 calculate D2E/DX2 analytically ! ! D1 D(4,1,3,2) 0.0 calculate D2E/DX2 analytically ! ! D2 D(5,1,3,2) 110.8867 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,2) -110.8867 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,2) 0.0 calculate D2E/DX2 analytically ! ! D5 D(5,1,4,2) -110.8867 calculate D2E/DX2 analytically ! ! D6 D(6,1,4,2) 110.8867 calculate D2E/DX2 analytically ! ! D7 D(4,2,3,1) 0.0 calculate D2E/DX2 analytically ! ! D8 D(7,2,3,1) 110.8867 calculate D2E/DX2 analytically ! ! D9 D(8,2,3,1) -110.8867 calculate D2E/DX2 analytically ! ! D10 D(3,2,4,1) 0.0 calculate D2E/DX2 analytically ! ! D11 D(7,2,4,1) -110.8867 calculate D2E/DX2 analytically ! ! D12 D(8,2,4,1) 110.8867 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 -1.844031 0.000000 0.000000 2 13 0 1.844031 0.000000 0.000000 3 35 0 0.000000 0.000000 1.816312 4 35 0 0.000000 0.000000 -1.816312 5 17 0 -2.885746 -1.915646 0.000000 6 17 0 -2.885746 1.915646 0.000000 7 17 0 2.885746 1.915646 0.000000 8 17 0 2.885746 -1.915646 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.688062 0.000000 3 Br 2.588327 2.588327 0.000000 4 Br 2.588327 2.588327 3.632624 0.000000 5 Cl 2.180566 5.102988 3.911038 3.911038 0.000000 6 Cl 2.180566 5.102988 3.911038 3.911038 3.831292 7 Cl 5.102988 2.180566 3.911038 3.911038 6.927403 8 Cl 5.102988 2.180566 3.911038 3.911038 5.771492 6 7 8 6 Cl 0.000000 7 Cl 5.771492 0.000000 8 Cl 6.927403 3.831292 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.844031 0.000000 0.000000 2 13 0 -1.844031 0.000000 0.000000 3 35 0 0.000000 0.000000 1.816312 4 35 0 0.000000 0.000000 -1.816312 5 17 0 2.885746 1.915646 0.000000 6 17 0 2.885746 -1.915646 0.000000 7 17 0 -2.885746 -1.915646 0.000000 8 17 0 -2.885746 1.915646 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4887601 0.2714733 0.2703983 Basis read from chk: "\\icnas1.cc.ic.ac.uk\ak7317\3rdyearlab\AK_aluminium_optimi sed_opt_freq.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 2 1.00 0.000000000000 0.9615000000D+00 -0.5021546193D+00 0.1819000000D+00 0.1234254747D+01 S 1 1.00 0.000000000000 0.6570000000D-01 0.1000000000D+01 P 2 1.00 0.000000000000 0.1928000000D+01 -0.7125840059D-01 0.2013000000D+00 0.1016296608D+01 P 1 1.00 0.000000000000 0.5800000000D-01 0.1000000000D+01 **** 2 0 S 2 1.00 0.000000000000 0.9615000000D+00 -0.5021546193D+00 0.1819000000D+00 0.1234254747D+01 S 1 1.00 0.000000000000 0.6570000000D-01 0.1000000000D+01 P 2 1.00 0.000000000000 0.1928000000D+01 -0.7125840059D-01 0.2013000000D+00 0.1016296608D+01 P 1 1.00 0.000000000000 0.5800000000D-01 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 14 symmetry adapted cartesian basis functions of AG symmetry. There are 8 symmetry adapted cartesian basis functions of B1G symmetry. There are 6 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 8 symmetry adapted cartesian basis functions of B1U symmetry. There are 10 symmetry adapted cartesian basis functions of B2U symmetry. There are 12 symmetry adapted cartesian basis functions of B3U symmetry. There are 14 symmetry adapted basis functions of AG symmetry. There are 8 symmetry adapted basis functions of B1G symmetry. There are 6 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 10 symmetry adapted basis functions of B2U symmetry. There are 12 symmetry adapted basis functions of B3U symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 137.7449994887 Hartrees. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+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. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1111. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.37D-02 NBF= 14 8 6 4 2 8 10 12 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 14 8 6 4 2 8 10 12 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ak7317\3rdyearlab\AK_aluminium_optimised_opt_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (B3U) (AG) (B2U) (B1G) (B1U) (B3U) (AG) (B2G) (AG) (B2U) (B1G) (B3U) (B1U) (B2U) (B3G) (B1U) (AG) (B3U) (B2G) (AU) (B1G) (B3G) (B2U) Virtual (AG) (B3U) (B1U) (B3U) (B2G) (AG) (B2U) (B1G) (B2G) (B3U) (B1U) (B2U) (AG) (B1G) (AG) (B3G) (B3U) (B1U) (B2U) (B2G) (AU) (B3G) (AG) (B3U) (B1G) (B2U) (B1G) (B2U) (AG) (B1U) (B3U) (B2G) (AG) (B3U) (AG) (B2U) (B1G) (B3U) (B1U) (AG) Keep R1 ints in memory in symmetry-blocked form, NReq=3089412. 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) = -90.4623725374 A.U. after 1 cycles NFock= 1 Conv=0.28D-09 -V/T= 3.7541 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 64 NOA= 24 NOB= 24 NVA= 40 NVB= 40 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1111. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 symmetry-blocked form, NReq=3058468. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 8.00D-15 8.33D-09 XBig12= 1.27D+02 4.79D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 8.00D-15 8.33D-09 XBig12= 1.21D+01 9.94D-01. 12 vectors produced by pass 2 Test12= 8.00D-15 8.33D-09 XBig12= 1.34D-01 1.17D-01. 12 vectors produced by pass 3 Test12= 8.00D-15 8.33D-09 XBig12= 8.68D-04 6.04D-03. 12 vectors produced by pass 4 Test12= 8.00D-15 8.33D-09 XBig12= 3.00D-06 4.61D-04. 11 vectors produced by pass 5 Test12= 8.00D-15 8.33D-09 XBig12= 6.06D-09 1.93D-05. 5 vectors produced by pass 6 Test12= 8.00D-15 8.33D-09 XBig12= 1.23D-11 7.86D-07. 3 vectors produced by pass 7 Test12= 8.00D-15 8.33D-09 XBig12= 1.66D-14 3.48D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 79 with 12 vectors. Isotropic polarizability for W= 0.000000 106.67 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 (AG) (B3U) (AG) (B2U) (B1G) (B1U) (B3U) (AG) (B2G) (AG) (B2U) (B1G) (B3U) (B1U) (B2U) (B3G) (B1U) (AG) (B3U) (B2G) (AU) (B1G) (B3G) (B2U) Virtual (AG) (B3U) (B1U) (B3U) (B2G) (AG) (B2U) (B1G) (B2G) (B3U) (B1U) (B2U) (AG) (B1G) (AG) (B3G) (B3U) (B1U) (B2U) (B2G) (AU) (B3G) (AG) (B3U) (B1G) (B2U) (B1G) (B2U) (AG) (B1U) (B3U) (B2G) (AG) (B3U) (AG) (B2U) (B1G) (B3U) (B1U) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -0.86287 -0.84951 -0.84021 -0.83935 -0.83925 Alpha occ. eigenvalues -- -0.83574 -0.50769 -0.49290 -0.43893 -0.43271 Alpha occ. eigenvalues -- -0.42538 -0.41379 -0.41374 -0.38886 -0.37638 Alpha occ. eigenvalues -- -0.37575 -0.36424 -0.36328 -0.36143 -0.35756 Alpha occ. eigenvalues -- -0.35621 -0.35295 -0.35067 -0.34867 Alpha virt. eigenvalues -- -0.12505 -0.11607 -0.07116 -0.01797 -0.01433 Alpha virt. eigenvalues -- -0.01066 0.00852 0.01971 0.13821 0.15258 Alpha virt. eigenvalues -- 0.15816 0.17583 0.18778 0.20136 0.43044 Alpha virt. eigenvalues -- 0.44062 0.51498 0.54417 0.55538 0.58419 Alpha virt. eigenvalues -- 0.64503 0.67786 0.68542 0.69198 0.69355 Alpha virt. eigenvalues -- 0.70610 0.71522 0.72654 0.74086 0.76345 Alpha virt. eigenvalues -- 0.77455 0.79483 3.52548 6.13262 7.15893 Alpha virt. eigenvalues -- 7.25654 8.00194 9.00045 18.16674 19.44247 Molecular Orbital Coefficients: 1 2 3 4 5 (AG)--O (B3U)--O (AG)--O (B2U)--O (B1G)--O Eigenvalues -- -0.86287 -0.84951 -0.84021 -0.83935 -0.83925 1 1 Al 1S 0.09268 0.08395 -0.02797 0.00000 0.00000 2 2S 0.01446 0.01353 0.01070 0.00000 0.00000 3 3PX -0.01319 0.02940 -0.05252 0.00000 0.00000 4 3PY 0.00000 0.00000 0.00000 0.06719 0.06762 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 4PX -0.00067 -0.01726 0.01164 0.00000 0.00000 7 4PY 0.00000 0.00000 0.00000 -0.01103 -0.01911 8 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 2 Al 1S 0.09268 -0.08395 -0.02797 0.00000 0.00000 10 2S 0.01446 -0.01353 0.01070 0.00000 0.00000 11 3PX 0.01319 0.02940 0.05252 0.00000 0.00000 12 3PY 0.00000 0.00000 0.00000 0.06719 -0.06762 13 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 4PX 0.00067 -0.01726 -0.01164 0.00000 0.00000 15 4PY 0.00000 0.00000 0.00000 -0.01103 0.01911 16 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 3 Br 1S 0.14656 0.00000 0.12323 0.00000 0.00000 18 2S 0.38548 0.00000 0.33016 0.00000 0.00000 19 3PX 0.00000 0.01064 0.00000 0.00000 0.00000 20 3PY 0.00000 0.00000 0.00000 0.00448 0.00000 21 3PZ -0.04852 0.00000 -0.03423 0.00000 0.00000 22 4PX 0.00000 -0.00142 0.00000 0.00000 0.00000 23 4PY 0.00000 0.00000 0.00000 0.00201 0.00000 24 4PZ -0.03465 0.00000 -0.02637 0.00000 0.00000 25 4 Br 1S 0.14656 0.00000 0.12323 0.00000 0.00000 26 2S 0.38548 0.00000 0.33016 0.00000 0.00000 27 3PX 0.00000 0.01064 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.00448 0.00000 29 3PZ 0.04852 0.00000 0.03423 0.00000 0.00000 30 4PX 0.00000 -0.00142 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00201 0.00000 32 4PZ 0.03465 0.00000 0.02637 0.00000 0.00000 33 5 Cl 1S 0.17023 0.28497 -0.22997 0.29323 0.29343 34 2S 0.11515 0.19875 -0.16433 0.20550 0.20867 35 3PX -0.01519 -0.02122 0.01421 -0.02154 -0.02146 36 3PY -0.02565 -0.03930 0.02937 -0.03532 -0.03533 37 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 4PX -0.01220 -0.01635 0.01296 -0.01487 -0.01541 39 4PY -0.02013 -0.03149 0.02473 -0.02626 -0.02658 40 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 6 Cl 1S 0.17023 0.28497 -0.22997 -0.29323 -0.29343 42 2S 0.11515 0.19875 -0.16433 -0.20550 -0.20867 43 3PX -0.01519 -0.02122 0.01421 0.02154 0.02146 44 3PY 0.02565 0.03930 -0.02937 -0.03532 -0.03533 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4PX -0.01220 -0.01635 0.01296 0.01487 0.01541 47 4PY 0.02013 0.03149 -0.02473 -0.02626 -0.02658 48 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 7 Cl 1S 0.17023 -0.28497 -0.22997 -0.29323 0.29343 50 2S 0.11515 -0.19875 -0.16433 -0.20550 0.20867 51 3PX 0.01519 -0.02122 -0.01421 -0.02154 0.02146 52 3PY 0.02565 -0.03930 -0.02937 -0.03532 0.03533 53 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 4PX 0.01220 -0.01635 -0.01296 -0.01487 0.01541 55 4PY 0.02013 -0.03149 -0.02473 -0.02626 0.02658 56 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 8 Cl 1S 0.17023 -0.28497 -0.22997 0.29323 -0.29343 58 2S 0.11515 -0.19875 -0.16433 0.20550 -0.20867 59 3PX 0.01519 -0.02122 -0.01421 0.02154 -0.02146 60 3PY -0.02565 0.03930 0.02937 -0.03532 0.03533 61 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4PX 0.01220 -0.01635 -0.01296 0.01487 -0.01541 63 4PY -0.02013 0.03149 0.02473 -0.02626 0.02658 64 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (B1U)--O (B3U)--O (AG)--O (B2G)--O (AG)--O Eigenvalues -- -0.83574 -0.50769 -0.49290 -0.43893 -0.43271 1 1 Al 1S 0.00000 0.25411 0.22594 0.00000 0.07744 2 2S 0.00000 0.20418 0.11723 0.00000 0.05000 3 3PX 0.00000 -0.03776 -0.04365 0.00000 0.17665 4 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 3PZ 0.03464 0.00000 0.00000 0.18253 0.00000 6 4PX 0.00000 -0.07332 -0.02558 0.00000 0.02941 7 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 4PZ 0.00034 0.00000 0.00000 0.02039 0.00000 9 2 Al 1S 0.00000 -0.25411 0.22594 0.00000 0.07744 10 2S 0.00000 -0.20418 0.11723 0.00000 0.05000 11 3PX 0.00000 -0.03776 0.04365 0.00000 -0.17665 12 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 3PZ 0.03464 0.00000 0.00000 -0.18253 0.00000 14 4PX 0.00000 -0.07332 0.02558 0.00000 -0.02941 15 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 4PZ 0.00034 0.00000 0.00000 -0.02039 0.00000 17 3 Br 1S 0.20116 0.00000 -0.06777 0.00000 0.02579 18 2S 0.53761 0.00000 -0.22372 0.00000 0.07813 19 3PX 0.00000 0.21314 0.00000 0.32596 0.00000 20 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 3PZ -0.04757 0.00000 -0.20204 0.00000 0.21402 22 4PX 0.00000 0.12658 0.00000 0.28371 0.00000 23 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 4PZ -0.04010 0.00000 -0.17141 0.00000 0.18878 25 4 Br 1S -0.20116 0.00000 -0.06777 0.00000 0.02579 26 2S -0.53761 0.00000 -0.22372 0.00000 0.07813 27 3PX 0.00000 0.21314 0.00000 -0.32596 0.00000 28 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PZ -0.04757 0.00000 0.20204 0.00000 -0.21402 30 4PX 0.00000 0.12658 0.00000 -0.28371 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 4PZ -0.04010 0.00000 0.17141 0.00000 -0.18878 33 5 Cl 1S 0.00000 -0.09234 -0.07913 0.00000 -0.06201 34 2S 0.00000 -0.10156 -0.08277 0.00000 -0.07397 35 3PX 0.00000 -0.06634 -0.06510 0.00000 -0.02219 36 3PY 0.00000 -0.09679 -0.09477 0.00000 -0.17388 37 3PZ 0.00215 0.00000 0.00000 0.07981 0.00000 38 4PX 0.00000 -0.03918 -0.05079 0.00000 -0.02492 39 4PY 0.00000 -0.08046 -0.08894 0.00000 -0.15742 40 4PZ 0.00034 0.00000 0.00000 0.07487 0.00000 41 6 Cl 1S 0.00000 -0.09234 -0.07913 0.00000 -0.06201 42 2S 0.00000 -0.10156 -0.08277 0.00000 -0.07397 43 3PX 0.00000 -0.06634 -0.06510 0.00000 -0.02219 44 3PY 0.00000 0.09679 0.09477 0.00000 0.17388 45 3PZ 0.00215 0.00000 0.00000 0.07981 0.00000 46 4PX 0.00000 -0.03918 -0.05079 0.00000 -0.02492 47 4PY 0.00000 0.08046 0.08894 0.00000 0.15742 48 4PZ 0.00034 0.00000 0.00000 0.07487 0.00000 49 7 Cl 1S 0.00000 0.09234 -0.07913 0.00000 -0.06201 50 2S 0.00000 0.10156 -0.08277 0.00000 -0.07397 51 3PX 0.00000 -0.06634 0.06510 0.00000 0.02219 52 3PY 0.00000 -0.09679 0.09477 0.00000 0.17388 53 3PZ 0.00215 0.00000 0.00000 -0.07981 0.00000 54 4PX 0.00000 -0.03918 0.05079 0.00000 0.02492 55 4PY 0.00000 -0.08046 0.08894 0.00000 0.15742 56 4PZ 0.00034 0.00000 0.00000 -0.07487 0.00000 57 8 Cl 1S 0.00000 0.09234 -0.07913 0.00000 -0.06201 58 2S 0.00000 0.10156 -0.08277 0.00000 -0.07397 59 3PX 0.00000 -0.06634 0.06510 0.00000 0.02219 60 3PY 0.00000 0.09679 -0.09477 0.00000 -0.17388 61 3PZ 0.00215 0.00000 0.00000 -0.07981 0.00000 62 4PX 0.00000 -0.03918 0.05079 0.00000 0.02492 63 4PY 0.00000 0.08046 -0.08894 0.00000 -0.15742 64 4PZ 0.00034 0.00000 0.00000 -0.07487 0.00000 11 12 13 14 15 (B2U)--O (B1G)--O (B3U)--O (B1U)--O (B2U)--O Eigenvalues -- -0.42538 -0.41379 -0.41374 -0.38886 -0.37638 1 1 Al 1S 0.00000 0.00000 -0.04149 0.00000 0.00000 2 2S 0.00000 0.00000 -0.00694 0.00000 0.00000 3 3PX 0.00000 0.00000 -0.17792 0.00000 0.00000 4 3PY 0.20636 0.21061 0.00000 0.00000 -0.04768 5 3PZ 0.00000 0.00000 0.00000 -0.13945 0.00000 6 4PX 0.00000 0.00000 -0.01509 0.00000 0.00000 7 4PY 0.02540 -0.01802 0.00000 0.00000 0.07992 8 4PZ 0.00000 0.00000 0.00000 -0.03121 0.00000 9 2 Al 1S 0.00000 0.00000 0.04149 0.00000 0.00000 10 2S 0.00000 0.00000 0.00694 0.00000 0.00000 11 3PX 0.00000 0.00000 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0.00000 0.29363 0.00000 33 5 Cl 1S -0.06968 -0.06949 0.04714 0.00000 0.01686 34 2S -0.08622 -0.07003 0.05068 0.00000 -0.01206 35 3PX -0.13861 -0.15064 -0.00061 0.00000 0.00583 36 3PY -0.14614 -0.18701 0.18637 0.00000 0.16445 37 3PZ 0.00000 0.00000 0.00000 -0.13381 0.00000 38 4PX -0.12338 -0.14085 -0.00234 0.00000 0.00943 39 4PY -0.11951 -0.16716 0.18136 0.00000 0.17708 40 4PZ 0.00000 0.00000 0.00000 -0.13103 0.00000 41 6 Cl 1S 0.06968 0.06949 0.04714 0.00000 -0.01686 42 2S 0.08622 0.07003 0.05068 0.00000 0.01206 43 3PX 0.13861 0.15064 -0.00061 0.00000 -0.00583 44 3PY -0.14614 -0.18701 -0.18637 0.00000 0.16445 45 3PZ 0.00000 0.00000 0.00000 -0.13381 0.00000 46 4PX 0.12338 0.14085 -0.00234 0.00000 -0.00943 47 4PY -0.11951 -0.16716 -0.18136 0.00000 0.17708 48 4PZ 0.00000 0.00000 0.00000 -0.13103 0.00000 49 7 Cl 1S 0.06968 -0.06949 -0.04714 0.00000 -0.01686 50 2S 0.08622 -0.07003 -0.05068 0.00000 0.01206 51 3PX -0.13861 0.15064 -0.00061 0.00000 0.00583 52 3PY -0.14614 0.18701 0.18637 0.00000 0.16445 53 3PZ 0.00000 0.00000 0.00000 -0.13381 0.00000 54 4PX -0.12338 0.14085 -0.00234 0.00000 0.00943 55 4PY -0.11951 0.16716 0.18136 0.00000 0.17708 56 4PZ 0.00000 0.00000 0.00000 -0.13103 0.00000 57 8 Cl 1S -0.06968 0.06949 -0.04714 0.00000 0.01686 58 2S -0.08622 0.07003 -0.05068 0.00000 -0.01206 59 3PX 0.13861 -0.15064 -0.00061 0.00000 -0.00583 60 3PY -0.14614 0.18701 -0.18637 0.00000 0.16445 61 3PZ 0.00000 0.00000 0.00000 -0.13381 0.00000 62 4PX 0.12338 -0.14085 -0.00234 0.00000 -0.00943 63 4PY -0.11951 0.16716 -0.18136 0.00000 0.17708 64 4PZ 0.00000 0.00000 0.00000 -0.13103 0.00000 16 17 18 19 20 (B3G)--O (B1U)--O (AG)--O (B3U)--O (B2G)--O Eigenvalues -- -0.37575 -0.36424 -0.36328 -0.36143 -0.35756 1 1 Al 1S 0.00000 0.00000 -0.00941 -0.01224 0.00000 2 2S 0.00000 0.00000 0.00675 -0.02664 0.00000 3 3PX 0.00000 0.00000 0.02194 0.01510 0.00000 4 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 3PZ 0.00000 0.03753 0.00000 0.00000 0.02297 6 4PX 0.00000 0.00000 0.07068 0.11747 0.00000 7 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 4PZ 0.00000 0.06856 0.00000 0.00000 0.09510 9 2 Al 1S 0.00000 0.00000 -0.00941 0.01224 0.00000 10 2S 0.00000 0.00000 0.00675 0.02664 0.00000 11 3PX 0.00000 0.00000 -0.02194 0.01510 0.00000 12 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 3PZ 0.00000 0.03753 0.00000 0.00000 -0.02297 14 4PX 0.00000 0.00000 -0.07068 0.11747 0.00000 15 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 4PZ 0.00000 0.06856 0.00000 0.00000 -0.09510 17 3 Br 1S 0.00000 -0.00282 0.00375 0.00000 0.00000 18 2S 0.00000 -0.03697 0.03571 0.00000 0.00000 19 3PX 0.00000 0.00000 0.00000 0.13322 -0.16171 20 3PY 0.34291 0.00000 0.00000 0.00000 0.00000 21 3PZ 0.00000 0.23610 -0.10064 0.00000 0.00000 22 4PX 0.00000 0.00000 0.00000 0.14318 -0.20146 23 4PY 0.33974 0.00000 0.00000 0.00000 0.00000 24 4PZ 0.00000 0.23455 -0.12439 0.00000 0.00000 25 4 Br 1S 0.00000 0.00282 0.00375 0.00000 0.00000 26 2S 0.00000 0.03697 0.03571 0.00000 0.00000 27 3PX 0.00000 0.00000 0.00000 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0.00000 -0.00047 0.00000 0.00000 -0.00740 64 4PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 56 57 58 59 60 56 4PZ 0.59592 57 8 Cl 1S 0.00000 0.73203 58 2S 0.00000 0.45672 0.40876 59 3PX 0.00000 0.00000 0.00000 0.51478 60 3PY 0.00000 0.00000 0.00000 0.00000 0.45372 61 3PZ -0.00002 0.00000 0.00000 0.00000 0.00000 62 4PX 0.00000 0.00000 0.00000 0.33181 0.00000 63 4PY 0.00000 0.00000 0.00000 0.00000 0.27815 64 4PZ -0.00064 0.00000 0.00000 0.00000 0.00000 61 62 63 64 61 3PZ 0.53598 62 4PX 0.00000 0.52972 63 4PY 0.00000 0.00000 0.42421 64 4PZ 0.35993 0.00000 0.00000 0.59592 Gross orbital populations: 1 1 1 Al 1S 0.59948 2 2S 0.27254 3 3PX 0.34509 4 3PY 0.43623 5 3PZ 0.27806 6 4PX 0.07515 7 4PY 0.03550 8 4PZ 0.08903 9 2 Al 1S 0.59948 10 2S 0.27254 11 3PX 0.34509 12 3PY 0.43623 13 3PZ 0.27806 14 4PX 0.07515 15 4PY 0.03550 16 4PZ 0.08903 17 3 Br 1S 0.48707 18 2S 1.50058 19 3PX 0.85070 20 3PY 1.01130 21 3PZ 0.88724 22 4PX 0.75357 23 4PY 0.92980 24 4PZ 0.82797 25 4 Br 1S 0.48707 26 2S 1.50058 27 3PX 0.85070 28 3PY 1.01130 29 3PZ 0.88724 30 4PX 0.75357 31 4PY 0.92980 32 4PZ 0.82797 33 5 Cl 1S 1.17562 34 2S 0.81250 35 3PX 0.87583 36 3PY 0.79114 37 3PZ 0.90835 38 4PX 0.92610 39 4PY 0.82525 40 4PZ 0.99558 41 6 Cl 1S 1.17562 42 2S 0.81250 43 3PX 0.87583 44 3PY 0.79114 45 3PZ 0.90835 46 4PX 0.92610 47 4PY 0.82525 48 4PZ 0.99558 49 7 Cl 1S 1.17562 50 2S 0.81250 51 3PX 0.87583 52 3PY 0.79114 53 3PZ 0.90835 54 4PX 0.92610 55 4PY 0.82525 56 4PZ 0.99558 57 8 Cl 1S 1.17562 58 2S 0.81250 59 3PX 0.87583 60 3PY 0.79114 61 3PZ 0.90835 62 4PX 0.92610 63 4PY 0.82525 64 4PZ 0.99558 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 1.305371 -0.077262 0.146032 0.146032 0.308227 0.308227 2 Al -0.077262 1.305371 0.146032 0.146032 -0.002779 -0.002779 3 Br 0.146032 0.146032 7.070436 -0.051173 -0.015778 -0.015778 4 Br 0.146032 0.146032 -0.051173 7.070436 -0.015778 -0.015778 5 Cl 0.308227 -0.002779 -0.015778 -0.015778 7.048346 -0.011883 6 Cl 0.308227 -0.002779 -0.015778 -0.015778 -0.011883 7.048346 7 Cl -0.002779 0.308227 -0.015778 -0.015778 0.000000 0.000003 8 Cl -0.002779 0.308227 -0.015778 -0.015778 0.000003 0.000000 7 8 1 Al -0.002779 -0.002779 2 Al 0.308227 0.308227 3 Br -0.015778 -0.015778 4 Br -0.015778 -0.015778 5 Cl 0.000000 0.000003 6 Cl 0.000003 0.000000 7 Cl 7.048346 -0.011883 8 Cl -0.011883 7.048346 Mulliken charges: 1 1 Al 0.868930 2 Al 0.868930 3 Br -0.248214 4 Br -0.248214 5 Cl -0.310358 6 Cl -0.310358 7 Cl -0.310358 8 Cl -0.310358 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.868930 2 Al 0.868930 3 Br -0.248214 4 Br -0.248214 5 Cl -0.310358 6 Cl -0.310358 7 Cl -0.310358 8 Cl -0.310358 APT charges: 1 1 Al 1.744749 2 Al 1.744749 3 Br -0.681685 4 Br -0.681685 5 Cl -0.531532 6 Cl -0.531532 7 Cl -0.531532 8 Cl -0.531532 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.744749 2 Al 1.744749 3 Br -0.681685 4 Br -0.681685 5 Cl -0.531532 6 Cl -0.531532 7 Cl -0.531532 8 Cl -0.531532 Electronic spatial extent (au): = 1689.7723 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -117.8383 YY= -118.6087 ZZ= -103.0121 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.6853 YY= -5.4556 ZZ= 10.1409 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3241.3702 YYYY= -1259.8462 ZZZZ= -765.4312 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -833.7986 XXZZ= -604.8745 YYZZ= -332.8363 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.377449994887D+02 E-N=-4.542599031450D+02 KE= 3.284639487320D+01 Symmetry AG KE= 5.912076719595D+00 Symmetry B1G KE= 4.481685220543D+00 Symmetry B2G KE= 2.836216223214D+00 Symmetry B3G KE= 3.081315014949D+00 Symmetry AU KE= 1.744441340961D+00 Symmetry B1U KE= 3.922148033641D+00 Symmetry B2U KE= 5.730097379014D+00 Symmetry B3U KE= 5.138414941285D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -0.862868 0.420420 2 (B3U)--O -0.849507 0.513280 3 (AG)--O -0.840210 0.517204 4 (B2U)--O -0.839348 0.548633 5 (B1G)--O -0.839247 0.550572 6 (B1U)--O -0.835744 0.476020 7 (B3U)--O -0.507695 0.491197 8 (AG)--O -0.492902 0.522844 9 (B2G)--O -0.438929 0.568938 10 (AG)--O -0.432707 0.665927 11 (B2U)--O -0.425379 0.704174 12 (B1G)--O -0.413791 0.806223 13 (B3U)--O -0.413738 0.727537 14 (B1U)--O -0.388864 0.695424 15 (B2U)--O -0.376378 0.732904 16 (B3G)--O -0.375750 0.679226 17 (B1U)--O -0.364239 0.789630 18 (AG)--O -0.363277 0.829644 19 (B3U)--O -0.361430 0.837193 20 (B2G)--O -0.357560 0.849170 21 (AU)--O -0.356213 0.872221 22 (B1G)--O -0.352953 0.884048 23 (B3G)--O -0.350673 0.861431 24 (B2U)--O -0.348671 0.879337 25 (AG)--V -0.125049 0.801315 26 (B3U)--V -0.116065 0.840061 27 (B1U)--V -0.071158 0.609418 28 (B3U)--V -0.017973 0.643433 29 (B2G)--V -0.014327 0.743261 30 (AG)--V -0.010656 0.695993 31 (B2U)--V 0.008523 0.619302 32 (B1G)--V 0.019714 0.631923 33 (B2G)--V 0.138209 0.467202 34 (B3U)--V 0.152577 0.583092 35 (B1U)--V 0.158161 0.578813 36 (B2U)--V 0.175832 0.776162 37 (AG)--V 0.187784 0.682253 38 (B1G)--V 0.201361 0.735653 39 (AG)--V 0.430438 1.143939 40 (B3G)--V 0.440624 1.205775 41 (B3U)--V 0.514977 1.265669 42 (B1U)--V 0.544166 1.249676 43 (B2U)--V 0.555376 1.241143 44 (B2G)--V 0.584185 1.342102 45 (AU)--V 0.645033 1.637433 46 (B3G)--V 0.677862 1.629379 47 (AG)--V 0.685416 1.610644 48 (B3U)--V 0.691982 1.601143 49 (B1G)--V 0.693547 1.640506 50 (B2U)--V 0.706101 1.655866 51 (B1G)--V 0.715225 1.671897 52 (B2U)--V 0.726536 1.676296 53 (AG)--V 0.740861 1.698481 54 (B1U)--V 0.763453 1.693014 55 (B3U)--V 0.774553 1.715735 56 (B2G)--V 0.794825 1.683127 57 (AG)--V 3.525476 1.244207 58 (B3U)--V 6.132623 2.069623 59 (AG)--V 7.158931 2.761331 60 (B2U)--V 7.256545 2.770722 61 (B1G)--V 8.001939 2.957635 62 (B3U)--V 9.000454 2.642151 63 (B1U)--V 18.166736 4.296152 64 (AG)--V 19.442473 4.403815 Total kinetic energy from orbitals= 3.284639487320D+01 Exact polarizability: 130.970 0.000 106.640 0.000 0.000 82.393 Approx polarizability: 162.007 0.000 158.471 0.000 0.000 120.360 ******************************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: AlCl4Br2 Br Bridge freq and opt Storage needed: 12574 in NPA, 16648 in NBO ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Al 1 S Val( 3S) 0.71479 -0.21501 2 Al 1 S Ryd( 4S) 0.00061 4.32146 3 Al 1 px Val( 3p) 0.34262 -0.06084 4 Al 1 px Ryd( 4p) 0.00738 0.26595 5 Al 1 py Val( 3p) 0.32641 0.00619 6 Al 1 py Ryd( 4p) 0.01264 0.25962 7 Al 1 pz Val( 3p) 0.32911 -0.10103 8 Al 1 pz Ryd( 4p) 0.00552 0.19956 9 Al 2 S Val( 3S) 0.71479 -0.21501 10 Al 2 S Ryd( 4S) 0.00061 4.32146 11 Al 2 px Val( 3p) 0.34262 -0.06084 12 Al 2 px Ryd( 4p) 0.00738 0.26595 13 Al 2 py Val( 3p) 0.32641 0.00619 14 Al 2 py Ryd( 4p) 0.01264 0.25962 15 Al 2 pz Val( 3p) 0.32911 -0.10103 16 Al 2 pz Ryd( 4p) 0.00552 0.19956 17 Br 3 S Val( 4S) 1.88396 -0.77246 18 Br 3 S Ryd( 5S) 0.00006 18.53975 19 Br 3 px Val( 4p) 1.69921 -0.37060 20 Br 3 px Ryd( 5p) 0.00040 1.08893 21 Br 3 py Val( 4p) 1.95467 -0.36568 22 Br 3 py Ryd( 5p) 0.00028 0.55438 23 Br 3 pz Val( 4p) 1.79630 -0.38351 24 Br 3 pz Ryd( 5p) 0.00018 0.58784 25 Br 4 S Val( 4S) 1.88396 -0.77246 26 Br 4 S Ryd( 5S) 0.00006 18.53975 27 Br 4 px Val( 4p) 1.69921 -0.37060 28 Br 4 px Ryd( 5p) 0.00040 1.08893 29 Br 4 py Val( 4p) 1.95467 -0.36568 30 Br 4 py Ryd( 5p) 0.00028 0.55438 31 Br 4 pz Val( 4p) 1.79630 -0.38351 32 Br 4 pz Ryd( 5p) 0.00018 0.58784 33 Cl 5 S Val( 3S) 1.90156 -0.77082 34 Cl 5 S Ryd( 4S) 0.00008 7.25291 35 Cl 5 px Val( 3p) 1.87500 -0.35134 36 Cl 5 px Ryd( 4p) 0.00013 0.92683 37 Cl 5 py Val( 3p) 1.76391 -0.36628 38 Cl 5 py Ryd( 4p) 0.00027 0.88819 39 Cl 5 pz Val( 3p) 1.92186 -0.34955 40 Cl 5 pz Ryd( 4p) 0.00012 0.71010 41 Cl 6 S Val( 3S) 1.90156 -0.77082 42 Cl 6 S Ryd( 4S) 0.00008 7.25291 43 Cl 6 px Val( 3p) 1.87500 -0.35134 44 Cl 6 px Ryd( 4p) 0.00013 0.92683 45 Cl 6 py Val( 3p) 1.76391 -0.36628 46 Cl 6 py Ryd( 4p) 0.00027 0.88819 47 Cl 6 pz Val( 3p) 1.92186 -0.34955 48 Cl 6 pz Ryd( 4p) 0.00012 0.71010 49 Cl 7 S Val( 3S) 1.90156 -0.77082 50 Cl 7 S Ryd( 4S) 0.00008 7.25291 51 Cl 7 px Val( 3p) 1.87500 -0.35134 52 Cl 7 px Ryd( 4p) 0.00013 0.92683 53 Cl 7 py Val( 3p) 1.76391 -0.36628 54 Cl 7 py Ryd( 4p) 0.00027 0.88819 55 Cl 7 pz Val( 3p) 1.92186 -0.34955 56 Cl 7 pz Ryd( 4p) 0.00012 0.71010 57 Cl 8 S Val( 3S) 1.90156 -0.77082 58 Cl 8 S Ryd( 4S) 0.00008 7.25291 59 Cl 8 px Val( 3p) 1.87500 -0.35134 60 Cl 8 px Ryd( 4p) 0.00013 0.92683 61 Cl 8 py Val( 3p) 1.76391 -0.36628 62 Cl 8 py Ryd( 4p) 0.00027 0.88819 63 Cl 8 pz Val( 3p) 1.92186 -0.34955 64 Cl 8 pz Ryd( 4p) 0.00012 0.71010 [116 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Al 1 1.26092 10.00000 1.71293 0.02614 11.73908 Al 2 1.26092 10.00000 1.71293 0.02614 11.73908 Br 3 -0.33507 28.00000 7.33414 0.00093 35.33507 Br 4 -0.33507 28.00000 7.33414 0.00093 35.33507 Cl 5 -0.46293 10.00000 7.46233 0.00060 17.46293 Cl 6 -0.46293 10.00000 7.46233 0.00060 17.46293 Cl 7 -0.46293 10.00000 7.46233 0.00060 17.46293 Cl 8 -0.46293 10.00000 7.46233 0.00060 17.46293 ======================================================================= * Total * 0.00000 116.00000 47.94346 0.05654 164.00000 Natural Population -------------------------------------------------------- Effective Core 116.00000 Valence 47.94346 ( 99.8822% of 48) Natural Minimal Basis 163.94346 ( 99.9655% of 164) Natural Rydberg Basis 0.05654 ( 0.0345% of 164) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.71)3p( 1.00)4p( 0.03) Al 2 [core]3S( 0.71)3p( 1.00)4p( 0.03) Br 3 [core]4S( 1.88)4p( 5.45) Br 4 [core]4S( 1.88)4p( 5.45) Cl 5 [core]3S( 1.90)3p( 5.56) Cl 6 [core]3S( 1.90)3p( 5.56) Cl 7 [core]3S( 1.90)3p( 5.56) Cl 8 [core]3S( 1.90)3p( 5.56) 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) 1.90 162.87676 1.12324 0 8 0 16 0 4 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 116.00000 Valence Lewis 46.87676 ( 97.660% of 48) ================== ============================ Total Lewis 162.87676 ( 99.315% of 164) ----------------------------------------------------- Valence non-Lewis 1.05989 ( 0.646% of 164) Rydberg non-Lewis 0.06334 ( 0.039% of 164) ================== ============================ Total non-Lewis 1.12324 ( 0.685% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.95587) BD ( 1)Al 1 -Br 3 ( 14.36%) 0.3789*Al 1 s( 18.88%)p 4.30( 81.12%) 0.4344 -0.0124 -0.5577 -0.0132 0.0000 0.0000 0.7056 0.0463 ( 85.64%) 0.9254*Br 3 s( 17.26%)p 4.79( 82.74%) 0.4155 0.0001 0.7071 -0.0001 0.0000 0.0000 -0.5722 -0.0012 2. (1.95587) BD ( 1)Al 1 -Br 4 ( 14.36%) 0.3789*Al 1 s( 18.88%)p 4.30( 81.12%) 0.4344 -0.0124 -0.5577 -0.0132 0.0000 0.0000 -0.7056 -0.0463 ( 85.64%) 0.9254*Br 4 s( 17.26%)p 4.79( 82.74%) 0.4155 0.0001 0.7071 -0.0001 0.0000 0.0000 0.5722 0.0012 3. (1.96601) BD ( 1)Al 1 -Cl 5 ( 17.81%) 0.4221*Al 1 s( 31.09%)p 2.22( 68.91%) 0.5575 0.0080 0.4332 0.0379 0.7037 0.0697 0.0000 0.0000 ( 82.19%) 0.9066*Cl 5 s( 22.23%)p 3.50( 77.77%) 0.4715 0.0004 -0.4340 -0.0048 -0.7676 -0.0072 0.0000 0.0000 4. (1.96601) BD ( 1)Al 1 -Cl 6 ( 17.81%) 0.4221*Al 1 s( 31.09%)p 2.22( 68.91%) 0.5575 0.0080 0.4332 0.0379 -0.7037 -0.0697 0.0000 0.0000 ( 82.19%) 0.9066*Cl 6 s( 22.23%)p 3.50( 77.77%) 0.4715 0.0004 -0.4340 -0.0048 0.7676 0.0072 0.0000 0.0000 5. (1.95587) BD ( 1)Al 2 -Br 3 ( 14.36%) 0.3789*Al 2 s( 18.88%)p 4.30( 81.12%) -0.4344 0.0124 -0.5577 -0.0132 0.0000 0.0000 -0.7056 -0.0463 ( 85.64%) 0.9254*Br 3 s( 17.26%)p 4.79( 82.74%) -0.4155 -0.0001 0.7071 -0.0001 0.0000 0.0000 0.5722 0.0012 6. (1.95587) BD ( 1)Al 2 -Br 4 ( 14.36%) 0.3789*Al 2 s( 18.88%)p 4.30( 81.12%) -0.4344 0.0124 -0.5577 -0.0132 0.0000 0.0000 0.7056 0.0463 ( 85.64%) 0.9254*Br 4 s( 17.26%)p 4.79( 82.74%) -0.4155 -0.0001 0.7071 -0.0001 0.0000 0.0000 -0.5722 -0.0012 7. (1.96601) BD ( 1)Al 2 -Cl 7 ( 17.81%) 0.4221*Al 2 s( 31.09%)p 2.22( 68.91%) 0.5575 0.0080 -0.4332 -0.0379 -0.7037 -0.0697 0.0000 0.0000 ( 82.19%) 0.9066*Cl 7 s( 22.23%)p 3.50( 77.77%) 0.4715 0.0004 0.4340 0.0048 0.7676 0.0072 0.0000 0.0000 8. (1.96601) BD ( 1)Al 2 -Cl 8 ( 17.81%) 0.4221*Al 2 s( 31.09%)p 2.22( 68.91%) 0.5575 0.0080 -0.4332 -0.0379 0.7037 0.0697 0.0000 0.0000 ( 82.19%) 0.9066*Cl 8 s( 22.23%)p 3.50( 77.77%) 0.4715 0.0004 0.4340 0.0048 -0.7676 -0.0072 0.0000 0.0000 9. (1.98116) LP ( 1)Br 3 s( 65.48%)p 0.53( 34.52%) 0.8092 0.0005 0.0000 0.0000 0.0000 0.0000 0.5875 -0.0036 10. (1.95470) LP ( 2)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0036 0.0000 0.0000 11. (1.98116) LP ( 1)Br 4 s( 65.48%)p 0.53( 34.52%) 0.8092 0.0005 0.0000 0.0000 0.0000 0.0000 -0.5875 0.0036 12. (1.95470) LP ( 2)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0036 0.0000 0.0000 13. (1.97845) LP ( 1)Cl 5 s( 77.57%)p 0.29( 22.43%) 0.8807 -0.0004 0.1879 0.0006 0.4348 -0.0003 0.0000 0.0000 14. (1.92905) LP ( 2)Cl 5 s( 0.20%)p99.99( 99.80%) 0.0445 -0.0004 0.8811 -0.0020 -0.4708 0.0015 0.0000 0.0000 15. (1.92188) LP ( 3)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0036 16. (1.97845) LP ( 1)Cl 6 s( 77.57%)p 0.29( 22.43%) 0.8807 -0.0004 0.1879 0.0006 -0.4348 0.0003 0.0000 0.0000 17. (1.92905) LP ( 2)Cl 6 s( 0.20%)p99.99( 99.80%) 0.0445 -0.0004 0.8811 -0.0020 0.4708 -0.0015 0.0000 0.0000 18. (1.92188) LP ( 3)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0036 19. (1.97845) LP ( 1)Cl 7 s( 77.57%)p 0.29( 22.43%) 0.8807 -0.0004 -0.1879 -0.0006 -0.4348 0.0003 0.0000 0.0000 20. (1.92905) LP ( 2)Cl 7 s( 0.20%)p99.99( 99.80%) 0.0445 -0.0004 -0.8811 0.0020 0.4708 -0.0015 0.0000 0.0000 21. (1.92188) LP ( 3)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0036 22. (1.97845) LP ( 1)Cl 8 s( 77.57%)p 0.29( 22.43%) 0.8807 -0.0004 -0.1879 -0.0006 0.4348 -0.0003 0.0000 0.0000 23. (1.92905) LP ( 2)Cl 8 s( 0.20%)p99.99( 99.80%) 0.0445 -0.0004 -0.8811 0.0020 -0.4708 0.0015 0.0000 0.0000 24. (1.92188) LP ( 3)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0036 25. (0.01433) RY*( 1)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 -0.0986 0.9951 0.0000 0.0000 26. (0.00816) RY*( 2)Al 1 s( 1.44%)p68.43( 98.56%) -0.0305 0.1161 -0.0498 0.9915 0.0000 0.0000 0.0000 0.0000 27. (0.00685) RY*( 3)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0655 0.9979 28. (0.00056) RY*( 4)Al 1 s( 98.61%)p 0.01( 1.39%) 0.0054 0.9930 -0.0151 -0.1168 0.0000 0.0000 0.0000 0.0000 29. (0.01433) RY*( 1)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 -0.0986 0.9951 0.0000 0.0000 30. (0.00816) RY*( 2)Al 2 s( 1.44%)p68.43( 98.56%) -0.0305 0.1161 0.0498 -0.9915 0.0000 0.0000 0.0000 0.0000 31. (0.00685) RY*( 3)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0655 0.9979 32. (0.00056) RY*( 4)Al 2 s( 98.61%)p 0.01( 1.39%) 0.0054 0.9930 0.0151 0.1168 0.0000 0.0000 0.0000 0.0000 33. (0.00040) RY*( 1)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 1.0000 0.0000 0.0000 0.0000 0.0000 34. (0.00026) RY*( 2)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 -0.0036 1.0000 0.0000 0.0000 35. (0.00020) RY*( 3)Br 3 s( 22.28%)p 3.49( 77.72%) -0.0037 0.4720 0.0000 0.0000 0.0000 0.0000 -0.0008 -0.8816 36. (0.00002) RY*( 4)Br 3 s( 77.72%)p 0.29( 22.28%) 37. (0.00040) RY*( 1)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 1.0000 0.0000 0.0000 0.0000 0.0000 38. (0.00026) RY*( 2)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 -0.0036 1.0000 0.0000 0.0000 39. (0.00020) RY*( 3)Br 4 s( 22.28%)p 3.49( 77.72%) -0.0037 0.4720 0.0000 0.0000 0.0000 0.0000 0.0008 0.8816 40. (0.00002) RY*( 4)Br 4 s( 77.72%)p 0.29( 22.28%) 41. (0.00024) RY*( 1)Cl 5 s( 12.59%)p 6.94( 87.41%) 0.0038 0.3548 -0.0035 0.4704 -0.0060 0.8079 0.0000 0.0000 42. (0.00009) RY*( 2)Cl 5 s( 42.20%)p 1.37( 57.80%) 43. (0.00010) RY*( 3)Cl 5 s( 0.00%)p 1.00(100.00%) 44. (0.00003) RY*( 4)Cl 5 s( 45.21%)p 1.21( 54.79%) 45. (0.00024) RY*( 1)Cl 6 s( 12.59%)p 6.94( 87.41%) 0.0038 0.3548 -0.0035 0.4704 0.0060 -0.8079 0.0000 0.0000 46. (0.00009) RY*( 2)Cl 6 s( 42.20%)p 1.37( 57.80%) 47. (0.00010) RY*( 3)Cl 6 s( 0.00%)p 1.00(100.00%) 48. (0.00003) RY*( 4)Cl 6 s( 45.21%)p 1.21( 54.79%) 49. (0.00024) RY*( 1)Cl 7 s( 12.59%)p 6.94( 87.41%) 0.0038 0.3548 0.0035 -0.4704 0.0060 -0.8079 0.0000 0.0000 50. (0.00009) RY*( 2)Cl 7 s( 42.20%)p 1.37( 57.80%) 51. (0.00010) RY*( 3)Cl 7 s( 0.00%)p 1.00(100.00%) 52. (0.00003) RY*( 4)Cl 7 s( 45.21%)p 1.21( 54.79%) 53. (0.00024) RY*( 1)Cl 8 s( 12.59%)p 6.94( 87.41%) 0.0038 0.3548 0.0035 -0.4704 -0.0060 0.8079 0.0000 0.0000 54. (0.00009) RY*( 2)Cl 8 s( 42.20%)p 1.37( 57.80%) 55. (0.00010) RY*( 3)Cl 8 s( 0.00%)p 1.00(100.00%) 56. (0.00003) RY*( 4)Cl 8 s( 45.21%)p 1.21( 54.79%) 57. (0.16791) BD*( 1)Al 1 -Br 3 ( 85.64%) 0.9254*Al 1 s( 18.88%)p 4.30( 81.12%) 0.4344 -0.0124 -0.5577 -0.0132 0.0000 0.0000 0.7056 0.0463 ( 14.36%) -0.3789*Br 3 s( 17.26%)p 4.79( 82.74%) 0.4155 0.0001 0.7071 -0.0001 0.0000 0.0000 -0.5722 -0.0012 58. (0.16791) BD*( 1)Al 1 -Br 4 ( 85.64%) 0.9254*Al 1 s( 18.88%)p 4.30( 81.12%) 0.4344 -0.0124 -0.5577 -0.0132 0.0000 0.0000 -0.7056 -0.0463 ( 14.36%) -0.3789*Br 4 s( 17.26%)p 4.79( 82.74%) 0.4155 0.0001 0.7071 -0.0001 0.0000 0.0000 0.5722 0.0012 59. (0.09706) BD*( 1)Al 1 -Cl 5 ( 82.19%) 0.9066*Al 1 s( 31.09%)p 2.22( 68.91%) 0.5575 0.0080 0.4332 0.0379 0.7037 0.0697 0.0000 0.0000 ( 17.81%) -0.4221*Cl 5 s( 22.23%)p 3.50( 77.77%) 0.4715 0.0004 -0.4340 -0.0048 -0.7676 -0.0072 0.0000 0.0000 60. (0.09706) BD*( 1)Al 1 -Cl 6 ( 82.19%) 0.9066*Al 1 s( 31.09%)p 2.22( 68.91%) 0.5575 0.0080 0.4332 0.0379 -0.7037 -0.0697 0.0000 0.0000 ( 17.81%) -0.4221*Cl 6 s( 22.23%)p 3.50( 77.77%) 0.4715 0.0004 -0.4340 -0.0048 0.7676 0.0072 0.0000 0.0000 61. (0.16791) BD*( 1)Al 2 -Br 3 ( 85.64%) 0.9254*Al 2 s( 18.88%)p 4.30( 81.12%) -0.4344 0.0124 -0.5577 -0.0132 0.0000 0.0000 -0.7056 -0.0463 ( 14.36%) -0.3789*Br 3 s( 17.26%)p 4.79( 82.74%) -0.4155 -0.0001 0.7071 -0.0001 0.0000 0.0000 0.5722 0.0012 62. (0.16791) BD*( 1)Al 2 -Br 4 ( 85.64%) 0.9254*Al 2 s( 18.88%)p 4.30( 81.12%) -0.4344 0.0124 -0.5577 -0.0132 0.0000 0.0000 0.7056 0.0463 ( 14.36%) -0.3789*Br 4 s( 17.26%)p 4.79( 82.74%) -0.4155 -0.0001 0.7071 -0.0001 0.0000 0.0000 -0.5722 -0.0012 63. (0.09706) BD*( 1)Al 2 -Cl 7 ( 82.19%) 0.9066*Al 2 s( 31.09%)p 2.22( 68.91%) 0.5575 0.0080 -0.4332 -0.0379 -0.7037 -0.0697 0.0000 0.0000 ( 17.81%) -0.4221*Cl 7 s( 22.23%)p 3.50( 77.77%) 0.4715 0.0004 0.4340 0.0048 0.7676 0.0072 0.0000 0.0000 64. (0.09706) BD*( 1)Al 2 -Cl 8 ( 82.19%) 0.9066*Al 2 s( 31.09%)p 2.22( 68.91%) 0.5575 0.0080 -0.4332 -0.0379 0.7037 0.0697 0.0000 0.0000 ( 17.81%) -0.4221*Cl 8 s( 22.23%)p 3.50( 77.77%) 0.4715 0.0004 0.4340 0.0048 -0.7676 -0.0072 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Al 1 -Br 3 45.4 180.0 37.2 180.0 8.2 129.0 0.0 5.5 2. BD ( 1)Al 1 -Br 4 134.6 180.0 142.8 180.0 8.2 51.0 0.0 5.5 3. BD ( 1)Al 1 -Cl 5 90.0 61.5 90.0 58.6 2.8 -- -- -- 4. BD ( 1)Al 1 -Cl 6 90.0 298.5 90.0 301.4 2.8 -- -- -- 5. BD ( 1)Al 2 -Br 3 45.4 0.0 37.2 0.0 8.2 129.0 180.0 5.5 6. BD ( 1)Al 2 -Br 4 134.6 0.0 142.8 0.0 8.2 51.0 180.0 5.5 7. BD ( 1)Al 2 -Cl 7 90.0 241.5 90.0 238.6 2.8 -- -- -- 8. BD ( 1)Al 2 -Cl 8 90.0 118.5 90.0 121.4 2.8 -- -- -- 9. LP ( 1)Br 3 -- -- 0.0 0.0 -- -- -- -- 10. LP ( 2)Br 3 -- -- 90.0 90.0 -- -- -- -- 11. LP ( 1)Br 4 -- -- 180.0 0.0 -- -- -- -- 12. LP ( 2)Br 4 -- -- 90.0 90.0 -- -- -- -- 14. LP ( 2)Cl 5 -- -- 90.0 331.9 -- -- -- -- 15. LP ( 3)Cl 5 -- -- 0.0 0.0 -- -- -- -- 17. LP ( 2)Cl 6 -- -- 90.0 28.1 -- -- -- -- 18. LP ( 3)Cl 6 -- -- 0.0 0.0 -- -- -- -- 20. LP ( 2)Cl 7 -- -- 90.0 151.9 -- -- -- -- 21. LP ( 3)Cl 7 -- -- 0.0 0.0 -- -- -- -- 23. LP ( 2)Cl 8 -- -- 90.0 208.1 -- -- -- -- 24. LP ( 3)Cl 8 -- -- 0.0 0.0 -- -- -- -- 57. BD*( 1)Al 1 -Br 3 45.4 180.0 37.2 180.0 8.2 129.0 0.0 5.5 58. BD*( 1)Al 1 -Br 4 134.6 180.0 142.8 180.0 8.2 51.0 0.0 5.5 61. BD*( 1)Al 2 -Br 3 45.4 0.0 37.2 0.0 8.2 129.0 180.0 5.5 62. BD*( 1)Al 2 -Br 4 134.6 0.0 142.8 0.0 8.2 51.0 180.0 5.5 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Al 1 -Br 3 / 28. RY*( 4)Al 1 0.55 4.88 0.047 1. BD ( 1)Al 1 -Br 3 / 30. RY*( 2)Al 2 0.59 0.79 0.019 1. BD ( 1)Al 1 -Br 3 / 57. BD*( 1)Al 1 -Br 3 0.54 0.49 0.015 1. BD ( 1)Al 1 -Br 3 / 58. BD*( 1)Al 1 -Br 4 4.00 0.49 0.041 1. BD ( 1)Al 1 -Br 3 / 59. BD*( 1)Al 1 -Cl 5 2.33 0.59 0.034 1. BD ( 1)Al 1 -Br 3 / 60. BD*( 1)Al 1 -Cl 6 2.33 0.59 0.034 1. BD ( 1)Al 1 -Br 3 / 62. BD*( 1)Al 2 -Br 4 1.33 0.49 0.023 1. BD ( 1)Al 1 -Br 3 / 63. BD*( 1)Al 2 -Cl 7 0.68 0.59 0.018 1. BD ( 1)Al 1 -Br 3 / 64. BD*( 1)Al 2 -Cl 8 0.68 0.59 0.018 2. BD ( 1)Al 1 -Br 4 / 28. RY*( 4)Al 1 0.55 4.88 0.047 2. BD ( 1)Al 1 -Br 4 / 30. RY*( 2)Al 2 0.59 0.79 0.019 2. BD ( 1)Al 1 -Br 4 / 57. BD*( 1)Al 1 -Br 3 4.00 0.49 0.041 2. BD ( 1)Al 1 -Br 4 / 58. BD*( 1)Al 1 -Br 4 0.54 0.49 0.015 2. BD ( 1)Al 1 -Br 4 / 59. BD*( 1)Al 1 -Cl 5 2.33 0.59 0.034 2. BD ( 1)Al 1 -Br 4 / 60. BD*( 1)Al 1 -Cl 6 2.33 0.59 0.034 2. BD ( 1)Al 1 -Br 4 / 61. BD*( 1)Al 2 -Br 3 1.33 0.49 0.023 2. BD ( 1)Al 1 -Br 4 / 63. BD*( 1)Al 2 -Cl 7 0.68 0.59 0.018 2. BD ( 1)Al 1 -Br 4 / 64. BD*( 1)Al 2 -Cl 8 0.68 0.59 0.018 3. BD ( 1)Al 1 -Cl 5 / 28. RY*( 4)Al 1 0.53 4.94 0.046 3. BD ( 1)Al 1 -Cl 5 / 57. BD*( 1)Al 1 -Br 3 2.82 0.55 0.037 3. BD ( 1)Al 1 -Cl 5 / 58. BD*( 1)Al 1 -Br 4 2.82 0.55 0.037 3. BD ( 1)Al 1 -Cl 5 / 60. BD*( 1)Al 1 -Cl 6 2.42 0.66 0.036 4. BD ( 1)Al 1 -Cl 6 / 28. RY*( 4)Al 1 0.53 4.94 0.046 4. BD ( 1)Al 1 -Cl 6 / 57. BD*( 1)Al 1 -Br 3 2.82 0.55 0.037 4. BD ( 1)Al 1 -Cl 6 / 58. BD*( 1)Al 1 -Br 4 2.82 0.55 0.037 4. BD ( 1)Al 1 -Cl 6 / 59. BD*( 1)Al 1 -Cl 5 2.42 0.66 0.036 5. BD ( 1)Al 2 -Br 3 / 26. RY*( 2)Al 1 0.59 0.79 0.019 5. BD ( 1)Al 2 -Br 3 / 32. RY*( 4)Al 2 0.55 4.88 0.047 5. BD ( 1)Al 2 -Br 3 / 58. BD*( 1)Al 1 -Br 4 1.33 0.49 0.023 5. BD ( 1)Al 2 -Br 3 / 59. BD*( 1)Al 1 -Cl 5 0.68 0.59 0.018 5. BD ( 1)Al 2 -Br 3 / 60. BD*( 1)Al 1 -Cl 6 0.68 0.59 0.018 5. BD ( 1)Al 2 -Br 3 / 61. BD*( 1)Al 2 -Br 3 0.54 0.49 0.015 5. BD ( 1)Al 2 -Br 3 / 62. BD*( 1)Al 2 -Br 4 4.00 0.49 0.041 5. BD ( 1)Al 2 -Br 3 / 63. BD*( 1)Al 2 -Cl 7 2.33 0.59 0.034 5. BD ( 1)Al 2 -Br 3 / 64. BD*( 1)Al 2 -Cl 8 2.33 0.59 0.034 6. BD ( 1)Al 2 -Br 4 / 26. RY*( 2)Al 1 0.59 0.79 0.019 6. BD ( 1)Al 2 -Br 4 / 32. RY*( 4)Al 2 0.55 4.88 0.047 6. BD ( 1)Al 2 -Br 4 / 57. BD*( 1)Al 1 -Br 3 1.33 0.49 0.023 6. BD ( 1)Al 2 -Br 4 / 59. BD*( 1)Al 1 -Cl 5 0.68 0.59 0.018 6. BD ( 1)Al 2 -Br 4 / 60. BD*( 1)Al 1 -Cl 6 0.68 0.59 0.018 6. BD ( 1)Al 2 -Br 4 / 61. BD*( 1)Al 2 -Br 3 4.00 0.49 0.041 6. BD ( 1)Al 2 -Br 4 / 62. BD*( 1)Al 2 -Br 4 0.54 0.49 0.015 6. BD ( 1)Al 2 -Br 4 / 63. BD*( 1)Al 2 -Cl 7 2.33 0.59 0.034 6. BD ( 1)Al 2 -Br 4 / 64. BD*( 1)Al 2 -Cl 8 2.33 0.59 0.034 7. BD ( 1)Al 2 -Cl 7 / 32. RY*( 4)Al 2 0.53 4.94 0.046 7. BD ( 1)Al 2 -Cl 7 / 61. BD*( 1)Al 2 -Br 3 2.82 0.55 0.037 7. BD ( 1)Al 2 -Cl 7 / 62. BD*( 1)Al 2 -Br 4 2.82 0.55 0.037 7. BD ( 1)Al 2 -Cl 7 / 64. BD*( 1)Al 2 -Cl 8 2.42 0.66 0.036 8. BD ( 1)Al 2 -Cl 8 / 32. RY*( 4)Al 2 0.53 4.94 0.046 8. BD ( 1)Al 2 -Cl 8 / 61. BD*( 1)Al 2 -Br 3 2.82 0.55 0.037 8. BD ( 1)Al 2 -Cl 8 / 62. BD*( 1)Al 2 -Br 4 2.82 0.55 0.037 8. BD ( 1)Al 2 -Cl 8 / 63. BD*( 1)Al 2 -Cl 7 2.42 0.66 0.036 9. LP ( 1)Br 3 / 27. RY*( 3)Al 1 1.27 0.82 0.029 9. LP ( 1)Br 3 / 31. RY*( 3)Al 2 1.27 0.82 0.029 9. LP ( 1)Br 3 / 35. RY*( 3)Br 3 0.51 6.02 0.050 10. LP ( 2)Br 3 / 42. RY*( 2)Cl 5 0.54 3.75 0.041 10. LP ( 2)Br 3 / 46. RY*( 2)Cl 6 0.54 3.75 0.041 10. LP ( 2)Br 3 / 50. RY*( 2)Cl 7 0.54 3.75 0.041 10. LP ( 2)Br 3 / 54. RY*( 2)Cl 8 0.54 3.75 0.041 10. LP ( 2)Br 3 / 59. BD*( 1)Al 1 -Cl 5 3.57 0.42 0.035 10. LP ( 2)Br 3 / 60. BD*( 1)Al 1 -Cl 6 3.57 0.42 0.035 10. LP ( 2)Br 3 / 63. BD*( 1)Al 2 -Cl 7 3.57 0.42 0.035 10. LP ( 2)Br 3 / 64. BD*( 1)Al 2 -Cl 8 3.57 0.42 0.035 11. LP ( 1)Br 4 / 27. RY*( 3)Al 1 1.27 0.82 0.029 11. LP ( 1)Br 4 / 31. RY*( 3)Al 2 1.27 0.82 0.029 11. LP ( 1)Br 4 / 39. RY*( 3)Br 4 0.51 6.02 0.050 12. LP ( 2)Br 4 / 42. RY*( 2)Cl 5 0.54 3.75 0.041 12. LP ( 2)Br 4 / 46. RY*( 2)Cl 6 0.54 3.75 0.041 12. LP ( 2)Br 4 / 50. RY*( 2)Cl 7 0.54 3.75 0.041 12. LP ( 2)Br 4 / 54. RY*( 2)Cl 8 0.54 3.75 0.041 12. LP ( 2)Br 4 / 59. BD*( 1)Al 1 -Cl 5 3.57 0.42 0.035 12. LP ( 2)Br 4 / 60. BD*( 1)Al 1 -Cl 6 3.57 0.42 0.035 12. LP ( 2)Br 4 / 63. BD*( 1)Al 2 -Cl 7 3.57 0.42 0.035 12. LP ( 2)Br 4 / 64. BD*( 1)Al 2 -Cl 8 3.57 0.42 0.035 13. LP ( 1)Cl 5 / 25. RY*( 1)Al 1 3.44 0.93 0.050 13. LP ( 1)Cl 5 / 26. RY*( 2)Al 1 1.03 0.91 0.027 13. LP ( 1)Cl 5 / 28. RY*( 4)Al 1 0.73 5.00 0.054 13. LP ( 1)Cl 5 / 46. RY*( 2)Cl 6 0.50 4.04 0.040 13. LP ( 1)Cl 5 / 60. BD*( 1)Al 1 -Cl 6 1.38 0.72 0.029 14. LP ( 2)Cl 5 / 26. RY*( 2)Al 1 0.53 0.60 0.016 14. LP ( 2)Cl 5 / 48. RY*( 4)Cl 6 0.70 3.59 0.046 14. LP ( 2)Cl 5 / 57. BD*( 1)Al 1 -Br 3 4.98 0.30 0.035 14. LP ( 2)Cl 5 / 58. BD*( 1)Al 1 -Br 4 4.98 0.30 0.035 14. LP ( 2)Cl 5 / 60. BD*( 1)Al 1 -Cl 6 7.89 0.41 0.051 15. LP ( 3)Cl 5 / 57. BD*( 1)Al 1 -Br 3 7.47 0.30 0.043 15. LP ( 3)Cl 5 / 58. BD*( 1)Al 1 -Br 4 7.47 0.30 0.043 16. LP ( 1)Cl 6 / 25. RY*( 1)Al 1 3.44 0.93 0.050 16. LP ( 1)Cl 6 / 26. RY*( 2)Al 1 1.03 0.91 0.027 16. LP ( 1)Cl 6 / 28. RY*( 4)Al 1 0.73 5.00 0.054 16. LP ( 1)Cl 6 / 42. RY*( 2)Cl 5 0.50 4.04 0.040 16. LP ( 1)Cl 6 / 59. BD*( 1)Al 1 -Cl 5 1.38 0.72 0.029 17. LP ( 2)Cl 6 / 26. RY*( 2)Al 1 0.53 0.60 0.016 17. LP ( 2)Cl 6 / 44. RY*( 4)Cl 5 0.70 3.59 0.046 17. LP ( 2)Cl 6 / 57. BD*( 1)Al 1 -Br 3 4.98 0.30 0.035 17. LP ( 2)Cl 6 / 58. BD*( 1)Al 1 -Br 4 4.98 0.30 0.035 17. LP ( 2)Cl 6 / 59. BD*( 1)Al 1 -Cl 5 7.89 0.41 0.051 18. LP ( 3)Cl 6 / 57. BD*( 1)Al 1 -Br 3 7.47 0.30 0.043 18. LP ( 3)Cl 6 / 58. BD*( 1)Al 1 -Br 4 7.47 0.30 0.043 19. LP ( 1)Cl 7 / 29. RY*( 1)Al 2 3.44 0.93 0.050 19. LP ( 1)Cl 7 / 30. RY*( 2)Al 2 1.03 0.91 0.027 19. LP ( 1)Cl 7 / 32. RY*( 4)Al 2 0.73 5.00 0.054 19. LP ( 1)Cl 7 / 54. RY*( 2)Cl 8 0.50 4.04 0.040 19. LP ( 1)Cl 7 / 64. BD*( 1)Al 2 -Cl 8 1.38 0.72 0.029 20. LP ( 2)Cl 7 / 30. RY*( 2)Al 2 0.53 0.60 0.016 20. LP ( 2)Cl 7 / 56. RY*( 4)Cl 8 0.70 3.59 0.046 20. LP ( 2)Cl 7 / 61. BD*( 1)Al 2 -Br 3 4.98 0.30 0.035 20. LP ( 2)Cl 7 / 62. BD*( 1)Al 2 -Br 4 4.98 0.30 0.035 20. LP ( 2)Cl 7 / 64. BD*( 1)Al 2 -Cl 8 7.89 0.41 0.051 21. LP ( 3)Cl 7 / 61. BD*( 1)Al 2 -Br 3 7.47 0.30 0.043 21. LP ( 3)Cl 7 / 62. BD*( 1)Al 2 -Br 4 7.47 0.30 0.043 22. LP ( 1)Cl 8 / 29. RY*( 1)Al 2 3.44 0.93 0.050 22. LP ( 1)Cl 8 / 30. RY*( 2)Al 2 1.03 0.91 0.027 22. LP ( 1)Cl 8 / 32. RY*( 4)Al 2 0.73 5.00 0.054 22. LP ( 1)Cl 8 / 50. RY*( 2)Cl 7 0.50 4.04 0.040 22. LP ( 1)Cl 8 / 63. BD*( 1)Al 2 -Cl 7 1.38 0.72 0.029 23. LP ( 2)Cl 8 / 30. RY*( 2)Al 2 0.53 0.60 0.016 23. LP ( 2)Cl 8 / 52. RY*( 4)Cl 7 0.70 3.59 0.046 23. LP ( 2)Cl 8 / 61. BD*( 1)Al 2 -Br 3 4.98 0.30 0.035 23. LP ( 2)Cl 8 / 62. BD*( 1)Al 2 -Br 4 4.98 0.30 0.035 23. LP ( 2)Cl 8 / 63. BD*( 1)Al 2 -Cl 7 7.89 0.41 0.051 24. LP ( 3)Cl 8 / 61. BD*( 1)Al 2 -Br 3 7.47 0.30 0.043 24. LP ( 3)Cl 8 / 62. BD*( 1)Al 2 -Br 4 7.47 0.30 0.043 57. BD*( 1)Al 1 -Br 3 / 28. RY*( 4)Al 1 1.37 4.39 0.239 57. BD*( 1)Al 1 -Br 3 / 32. RY*( 4)Al 2 0.85 4.39 0.188 57. BD*( 1)Al 1 -Br 3 / 33. RY*( 1)Br 3 1.43 1.14 0.124 57. BD*( 1)Al 1 -Br 3 / 35. RY*( 3)Br 3 1.76 5.44 0.301 57. BD*( 1)Al 1 -Br 3 / 36. RY*( 4)Br 3 1.78 13.78 0.483 57. BD*( 1)Al 1 -Br 3 / 37. RY*( 1)Br 4 0.86 1.14 0.096 58. BD*( 1)Al 1 -Br 4 / 28. RY*( 4)Al 1 1.37 4.39 0.239 58. BD*( 1)Al 1 -Br 4 / 32. RY*( 4)Al 2 0.85 4.39 0.188 58. BD*( 1)Al 1 -Br 4 / 33. RY*( 1)Br 3 0.86 1.14 0.096 58. BD*( 1)Al 1 -Br 4 / 37. RY*( 1)Br 4 1.43 1.14 0.124 58. BD*( 1)Al 1 -Br 4 / 39. RY*( 3)Br 4 1.76 5.44 0.301 58. BD*( 1)Al 1 -Br 4 / 40. RY*( 4)Br 4 1.78 13.78 0.483 61. BD*( 1)Al 2 -Br 3 / 28. RY*( 4)Al 1 0.85 4.39 0.188 61. BD*( 1)Al 2 -Br 3 / 32. RY*( 4)Al 2 1.37 4.39 0.239 61. BD*( 1)Al 2 -Br 3 / 33. RY*( 1)Br 3 1.43 1.14 0.124 61. BD*( 1)Al 2 -Br 3 / 35. RY*( 3)Br 3 1.76 5.44 0.301 61. BD*( 1)Al 2 -Br 3 / 36. RY*( 4)Br 3 1.78 13.78 0.483 61. BD*( 1)Al 2 -Br 3 / 37. RY*( 1)Br 4 0.86 1.14 0.096 62. BD*( 1)Al 2 -Br 4 / 28. RY*( 4)Al 1 0.85 4.39 0.188 62. BD*( 1)Al 2 -Br 4 / 32. RY*( 4)Al 2 1.37 4.39 0.239 62. BD*( 1)Al 2 -Br 4 / 33. RY*( 1)Br 3 0.86 1.14 0.096 62. BD*( 1)Al 2 -Br 4 / 37. RY*( 1)Br 4 1.43 1.14 0.124 62. BD*( 1)Al 2 -Br 4 / 39. RY*( 3)Br 4 1.76 5.44 0.301 62. BD*( 1)Al 2 -Br 4 / 40. RY*( 4)Br 4 1.78 13.78 0.483 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Al2Cl4Br2) 1. BD ( 1)Al 1 -Br 3 1.95587 -0.53363 58(g),59(g),60(g),62(v) 63(v),64(v),30(v),57(g) 28(g) 2. BD ( 1)Al 1 -Br 4 1.95587 -0.53363 57(g),59(g),60(g),61(v) 63(v),64(v),30(v),58(g) 28(g) 3. BD ( 1)Al 1 -Cl 5 1.96601 -0.60147 57(g),58(g),60(g),28(g) 4. BD ( 1)Al 1 -Cl 6 1.96601 -0.60147 57(g),58(g),59(g),28(g) 5. BD ( 1)Al 2 -Br 3 1.95587 -0.53363 62(g),63(g),64(g),58(v) 59(v),60(v),26(v),61(g) 32(g) 6. BD ( 1)Al 2 -Br 4 1.95587 -0.53363 61(g),63(g),64(g),57(v) 59(v),60(v),26(v),62(g) 32(g) 7. BD ( 1)Al 2 -Cl 7 1.96601 -0.60147 61(g),62(g),64(g),32(g) 8. BD ( 1)Al 2 -Cl 8 1.96601 -0.60147 61(g),62(g),63(g),32(g) 9. LP ( 1)Br 3 1.98116 -0.61975 27(v),31(v),35(g) 10. LP ( 2)Br 3 1.95470 -0.36564 59(v),60(v),63(v),64(v) 42(r),46(r),50(r),54(r) 11. LP ( 1)Br 4 1.98116 -0.61975 27(v),31(v),39(g) 12. LP ( 2)Br 4 1.95470 -0.36564 59(v),60(v),63(v),64(v) 42(r),46(r),50(r),54(r) 13. LP ( 1)Cl 5 1.97845 -0.66029 25(v),60(v),26(v),28(v) 59(g),46(r) 14. LP ( 2)Cl 5 1.92905 -0.34822 60(v),57(v),58(v),48(r) 26(v) 15. LP ( 3)Cl 5 1.92188 -0.34959 57(v),58(v) 16. LP ( 1)Cl 6 1.97845 -0.66029 25(v),59(v),26(v),28(v) 60(g),42(r) 17. LP ( 2)Cl 6 1.92905 -0.34822 59(v),57(v),58(v),44(r) 26(v) 18. LP ( 3)Cl 6 1.92188 -0.34959 57(v),58(v) 19. LP ( 1)Cl 7 1.97845 -0.66029 29(v),64(v),30(v),32(v) 63(g),54(r) 20. LP ( 2)Cl 7 1.92905 -0.34822 64(v),61(v),62(v),56(r) 30(v) 21. LP ( 3)Cl 7 1.92188 -0.34959 61(v),62(v) 22. LP ( 1)Cl 8 1.97845 -0.66029 29(v),63(v),30(v),32(v) 64(g),50(r) 23. LP ( 2)Cl 8 1.92905 -0.34822 63(v),61(v),62(v),52(r) 30(v) 24. LP ( 3)Cl 8 1.92188 -0.34959 61(v),62(v) 25. RY*( 1)Al 1 0.01433 0.26510 26. RY*( 2)Al 1 0.00816 0.25254 27. RY*( 3)Al 1 0.00685 0.20094 28. RY*( 4)Al 1 0.00056 4.34179 29. RY*( 1)Al 2 0.01433 0.26510 30. RY*( 2)Al 2 0.00816 0.25254 31. RY*( 3)Al 2 0.00685 0.20094 32. RY*( 4)Al 2 0.00056 4.34179 33. RY*( 1)Br 3 0.00040 1.08897 34. RY*( 2)Br 3 0.00026 0.55434 35. RY*( 3)Br 3 0.00020 5.39623 36. RY*( 4)Br 3 0.00002 13.73107 37. RY*( 1)Br 4 0.00040 1.08897 38. RY*( 2)Br 4 0.00026 0.55434 39. RY*( 3)Br 4 0.00020 5.39623 40. RY*( 4)Br 4 0.00002 13.73107 41. RY*( 1)Cl 5 0.00024 2.44039 42. RY*( 2)Cl 5 0.00009 3.38079 43. RY*( 3)Cl 5 0.00010 0.71014 44. RY*( 4)Cl 5 0.00003 3.24608 45. RY*( 1)Cl 6 0.00024 2.44039 46. RY*( 2)Cl 6 0.00009 3.38079 47. RY*( 3)Cl 6 0.00010 0.71014 48. RY*( 4)Cl 6 0.00003 3.24608 49. RY*( 1)Cl 7 0.00024 2.44039 50. RY*( 2)Cl 7 0.00009 3.38079 51. RY*( 3)Cl 7 0.00010 0.71014 52. RY*( 4)Cl 7 0.00003 3.24608 53. RY*( 1)Cl 8 0.00024 2.44039 54. RY*( 2)Cl 8 0.00009 3.38079 55. RY*( 3)Cl 8 0.00010 0.71014 56. RY*( 4)Cl 8 0.00003 3.24608 57. BD*( 1)Al 1 -Br 3 0.16791 -0.04699 61(g),58(g),62(v),36(g) 35(g),33(g),28(g),37(v) 32(v) 58. BD*( 1)Al 1 -Br 4 0.16791 -0.04699 62(g),57(g),61(v),40(g) 39(g),37(g),28(g),33(v) 32(v) 59. BD*( 1)Al 1 -Cl 5 0.09706 0.05728 60. BD*( 1)Al 1 -Cl 6 0.09706 0.05728 61. BD*( 1)Al 2 -Br 3 0.16791 -0.04699 57(g),62(g),58(v),36(g) 35(g),33(g),32(g),37(v) 28(v) 62. BD*( 1)Al 2 -Br 4 0.16791 -0.04699 58(g),61(g),57(v),40(g) 39(g),37(g),32(g),33(v) 28(v) 63. BD*( 1)Al 2 -Cl 7 0.09706 0.05728 64. BD*( 1)Al 2 -Cl 8 0.09706 0.05728 ------------------------------- Total Lewis 162.87676 ( 99.3151%) Valence non-Lewis 1.05989 ( 0.6463%) Rydberg non-Lewis 0.06334 ( 0.0386%) ------------------------------- Total unit 1 164.00000 (100.0000%) Charge unit 1 0.00000 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1111. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0003 0.0000 0.0000 0.2429 2.0847 3.6746 Low frequencies --- 16.8583 52.4440 72.9768 Diagonal vibrational polarizability: 141.5650053 86.7635084 74.4806323 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 B2U AU B3G Frequencies -- 16.8583 52.4440 72.9762 Red. masses -- 40.7532 34.9689 48.3300 Frc consts -- 0.0068 0.0567 0.1516 IR Inten -- 0.5163 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 0.39 0.00 4 35 0.00 0.26 0.00 0.00 0.00 0.00 0.00 -0.39 0.00 5 17 0.38 -0.27 0.00 0.00 0.00 0.50 0.00 0.00 0.42 6 17 -0.38 -0.27 0.00 0.00 0.00 -0.50 0.00 0.00 -0.42 7 17 0.38 -0.27 0.00 0.00 0.00 0.50 0.00 0.00 -0.42 8 17 -0.38 -0.27 0.00 0.00 0.00 -0.50 0.00 0.00 0.42 4 5 6 AG B1G B1U Frequencies -- 79.7937 93.6133 94.2168 Red. masses -- 35.9374 32.7518 44.3105 Frc consts -- 0.1348 0.1691 0.2317 IR Inten -- 0.0000 0.0000 8.8746 Atom AN X Y Z X Y Z X Y Z 1 13 0.17 0.00 0.00 0.00 0.37 0.00 0.00 0.00 0.14 2 13 -0.17 0.00 0.00 0.00 -0.37 0.00 0.00 0.00 0.14 3 35 0.00 0.00 -0.13 0.00 0.00 0.00 0.00 0.00 0.33 4 35 0.00 0.00 0.13 0.00 0.00 0.00 0.00 0.00 0.33 5 17 0.45 -0.14 0.00 0.39 0.17 0.00 0.00 0.00 -0.43 6 17 0.45 0.14 0.00 -0.39 0.17 0.00 0.00 0.00 -0.43 7 17 -0.45 0.14 0.00 -0.39 -0.17 0.00 0.00 0.00 -0.43 8 17 -0.45 -0.14 0.00 0.39 -0.17 0.00 0.00 0.00 -0.43 7 8 9 B3U B2G B2U Frequencies -- 111.2407 119.2083 122.8920 Red. masses -- 40.7577 45.3338 39.6011 Frc consts -- 0.2972 0.3796 0.3524 IR Inten -- 13.4380 0.0000 11.4760 Atom AN X Y Z X Y Z X Y Z 1 13 0.15 0.00 0.00 0.00 0.00 -0.34 0.00 -0.34 0.00 2 13 0.15 0.00 0.00 0.00 0.00 0.34 0.00 -0.34 0.00 3 35 0.26 0.00 0.00 0.37 0.00 0.00 0.00 0.27 0.00 4 35 0.26 0.00 0.00 -0.37 0.00 0.00 0.00 0.27 0.00 5 17 -0.36 0.28 0.00 0.00 0.00 0.35 -0.35 -0.18 0.00 6 17 -0.36 -0.28 0.00 0.00 0.00 0.35 0.35 -0.18 0.00 7 17 -0.36 0.28 0.00 0.00 0.00 -0.35 -0.35 -0.18 0.00 8 17 -0.36 -0.28 0.00 0.00 0.00 -0.35 0.35 -0.18 0.00 10 11 12 AG B2G B3U Frequencies -- 149.9090 163.5657 218.4797 Red. masses -- 56.2632 31.9685 37.1399 Frc consts -- 0.7450 0.5039 1.0445 IR Inten -- 0.0000 0.0000 118.3493 Atom AN X Y Z X Y Z X Y Z 1 13 -0.29 0.00 0.00 0.00 0.00 0.67 0.47 0.00 0.00 2 13 0.29 0.00 0.00 0.00 0.00 -0.67 0.47 0.00 0.00 3 35 0.00 0.00 0.51 0.22 0.00 0.00 -0.25 0.00 0.00 4 35 0.00 0.00 -0.51 -0.22 0.00 0.00 -0.25 0.00 0.00 5 17 0.13 -0.25 0.00 0.00 0.00 -0.01 0.11 0.31 0.00 6 17 0.13 0.25 0.00 0.00 0.00 -0.01 0.11 -0.31 0.00 7 17 -0.13 0.25 0.00 0.00 0.00 0.01 0.11 0.31 0.00 8 17 -0.13 -0.25 0.00 0.00 0.00 0.01 0.11 -0.31 0.00 13 14 15 AG B1U B3U Frequencies -- 229.4272 304.0147 424.1339 Red. masses -- 35.9525 30.2899 30.5636 Frc consts -- 1.1150 1.6494 3.2394 IR Inten -- 0.0000 163.3978 304.9348 Atom AN X Y Z X Y Z X Y Z 1 13 -0.43 0.00 0.00 0.00 0.00 0.68 0.53 0.00 0.00 2 13 0.43 0.00 0.00 0.00 0.00 0.68 0.53 0.00 0.00 3 35 0.00 0.00 -0.21 0.00 0.00 -0.17 -0.04 0.00 0.00 4 35 0.00 0.00 0.21 0.00 0.00 -0.17 -0.04 0.00 0.00 5 17 -0.11 -0.35 0.00 0.00 0.00 -0.06 -0.16 -0.28 0.00 6 17 -0.11 0.35 0.00 0.00 0.00 -0.06 -0.16 0.28 0.00 7 17 0.11 0.35 0.00 0.00 0.00 -0.06 -0.16 -0.28 0.00 8 17 0.11 -0.35 0.00 0.00 0.00 -0.06 -0.16 0.28 0.00 16 17 18 AG B1G B2U Frequencies -- 452.4299 563.2102 571.7548 Red. masses -- 29.8390 29.1612 29.0787 Frc consts -- 3.5986 5.4500 5.6007 IR Inten -- 0.0000 0.0000 211.7319 Atom AN X Y Z X Y Z X Y Z 1 13 0.57 0.00 0.00 0.00 0.60 0.00 0.00 0.61 0.00 2 13 -0.57 0.00 0.00 0.00 -0.60 0.00 0.00 0.61 0.00 3 35 0.00 0.00 0.04 0.00 0.00 0.00 0.00 -0.01 0.00 4 35 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 -0.01 0.00 5 17 -0.15 -0.25 0.00 -0.12 -0.23 0.00 -0.12 -0.23 0.00 6 17 -0.15 0.25 0.00 0.12 -0.23 0.00 0.12 -0.23 0.00 7 17 0.15 0.25 0.00 0.12 0.23 0.00 -0.12 -0.23 0.00 8 17 0.15 -0.25 0.00 -0.12 0.23 0.00 0.12 -0.23 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 -- 3692.488656647.952126674.38068 X 1.00000 0.00000 0.00000 Y 0.00000 0.00000 1.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 4. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02346 0.01303 0.01298 Rotational constants (GHZ): 0.48876 0.27147 0.27040 Zero-point vibrational energy 22969.3 (Joules/Mol) 5.48980 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 24.26 75.46 105.00 114.81 134.69 (Kelvin) 135.56 160.05 171.51 176.81 215.69 235.33 314.34 330.09 437.41 610.23 650.94 810.33 822.63 Zero-point correction= 0.008749 (Hartree/Particle) Thermal correction to Energy= 0.022108 Thermal correction to Enthalpy= 0.023052 Thermal correction to Gibbs Free Energy= -0.035636 Sum of electronic and zero-point Energies= -90.453624 Sum of electronic and thermal Energies= -90.440264 Sum of electronic and thermal Enthalpies= -90.439320 Sum of electronic and thermal Free Energies= -90.498009 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 13.873 37.606 123.520 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 30.705 Vibrational 12.096 31.644 49.349 Vibration 1 0.593 1.986 6.974 Vibration 2 0.596 1.977 4.723 Vibration 3 0.599 1.967 4.071 Vibration 4 0.600 1.963 3.896 Vibration 5 0.603 1.954 3.583 Vibration 6 0.603 1.953 3.571 Vibration 7 0.607 1.940 3.247 Vibration 8 0.609 1.933 3.113 Vibration 9 0.610 1.930 3.054 Vibration 10 0.618 1.903 2.673 Vibration 11 0.623 1.887 2.508 Vibration 12 0.646 1.813 1.972 Vibration 13 0.652 1.796 1.883 Vibration 14 0.695 1.666 1.395 Vibration 15 0.786 1.418 0.878 Vibration 16 0.811 1.356 0.788 Vibration 17 0.919 1.111 0.517 Vibration 18 0.928 1.092 0.501 Q Log10(Q) Ln(Q) Total Bot 0.246278D+17 16.391426 37.742653 Total V=0 0.260297D+21 20.415470 47.008356 Vib (Bot) 0.829397D+02 1.918763 4.418114 Vib (Bot) 1 0.122888D+02 1.089509 2.508687 Vib (Bot) 2 0.394083D+01 0.595587 1.371391 Vib (Bot) 3 0.282500D+01 0.451019 1.038509 Vib (Bot) 4 0.258103D+01 0.411793 0.948190 Vib (Bot) 5 0.219492D+01 0.341418 0.786144 Vib (Bot) 6 0.218062D+01 0.338579 0.779607 Vib (Bot) 7 0.184067D+01 0.264976 0.610130 Vib (Bot) 8 0.171460D+01 0.234163 0.539181 Vib (Bot) 9 0.166178D+01 0.220573 0.507888 Vib (Bot) 10 0.135265D+01 0.131185 0.302065 Vib (Bot) 11 0.123462D+01 0.091534 0.210764 Vib (Bot) 12 0.905940D+00 -0.042901 -0.098783 Vib (Bot) 13 0.858694D+00 -0.066162 -0.152343 Vib (Bot) 14 0.624131D+00 -0.204724 -0.471395 Vib (Bot) 15 0.412684D+00 -0.384383 -0.885074 Vib (Bot) 16 0.378288D+00 -0.422178 -0.972100 Vib (Bot) 17 0.275095D+00 -0.560518 -1.290640 Vib (Bot) 18 0.268714D+00 -0.570710 -1.314107 Vib (V=0) 0.876610D+06 5.942806 13.683817 Vib (V=0) 1 0.127990D+02 1.107175 2.549364 Vib (V=0) 2 0.447242D+01 0.650543 1.497930 Vib (V=0) 3 0.336891D+01 0.527489 1.214589 Vib (V=0) 4 0.312902D+01 0.495408 1.140719 Vib (V=0) 5 0.275115D+01 0.439514 1.012017 Vib (V=0) 6 0.273720D+01 0.437307 1.006937 Vib (V=0) 7 0.240737D+01 0.381543 0.878536 Vib (V=0) 8 0.228602D+01 0.359080 0.826812 Vib (V=0) 9 0.223537D+01 0.349349 0.804406 Vib (V=0) 10 0.194210D+01 0.288272 0.663771 Vib (V=0) 11 0.183202D+01 0.262931 0.605422 Vib (V=0) 12 0.153476D+01 0.186040 0.428374 Vib (V=0) 13 0.149366D+01 0.174251 0.401228 Vib (V=0) 14 0.129971D+01 0.113847 0.262143 Vib (V=0) 15 0.114831D+01 0.060060 0.138293 Vib (V=0) 16 0.112698D+01 0.051915 0.119540 Vib (V=0) 17 0.107068D+01 0.029660 0.068295 Vib (V=0) 18 0.106763D+01 0.028422 0.065444 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.114550D+07 6.058995 13.951353 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000046902 0.000000000 0.000000000 2 13 -0.000046902 0.000000000 0.000000000 3 35 0.000000000 0.000000000 -0.000087207 4 35 0.000000000 0.000000000 0.000087207 5 17 0.000010174 0.000033816 0.000000000 6 17 0.000010174 -0.000033816 0.000000000 7 17 -0.000010174 -0.000033816 0.000000000 8 17 -0.000010174 0.000033816 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087207 RMS 0.000032014 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000054554 RMS 0.000023488 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 --- 0.00187 0.01627 0.02640 0.02852 0.02913 Eigenvalues --- 0.03786 0.04748 0.04967 0.05262 0.05734 Eigenvalues --- 0.06151 0.07155 0.07507 0.10555 0.14363 Eigenvalues --- 0.14382 0.14467 0.14579 Angle between quadratic step and forces= 22.20 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00030363 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.26D-10 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.89123 -0.00005 0.00000 -0.00093 -0.00093 4.89030 R2 4.89123 -0.00005 0.00000 -0.00093 -0.00093 4.89030 R3 4.12067 -0.00003 0.00000 -0.00021 -0.00021 4.12046 R4 4.12067 -0.00003 0.00000 -0.00021 -0.00021 4.12046 R5 4.89123 -0.00005 0.00000 -0.00093 -0.00093 4.89030 R6 4.89123 -0.00005 0.00000 -0.00093 -0.00093 4.89030 R7 4.12067 -0.00003 0.00000 -0.00021 -0.00021 4.12046 R8 4.12067 -0.00003 0.00000 -0.00021 -0.00021 4.12046 A1 1.55565 -0.00002 0.00000 -0.00010 -0.00010 1.55555 A2 1.91809 0.00001 0.00000 0.00014 0.00014 1.91823 A3 1.91809 0.00001 0.00000 0.00014 0.00014 1.91823 A4 1.91809 0.00001 0.00000 0.00014 0.00014 1.91823 A5 1.91809 0.00001 0.00000 0.00014 0.00014 1.91823 A6 2.14546 -0.00001 0.00000 -0.00038 -0.00038 2.14509 A7 1.55565 -0.00002 0.00000 -0.00010 -0.00010 1.55555 A8 1.91809 0.00001 0.00000 0.00014 0.00014 1.91823 A9 1.91809 0.00001 0.00000 0.00014 0.00014 1.91823 A10 1.91809 0.00001 0.00000 0.00014 0.00014 1.91823 A11 1.91809 0.00001 0.00000 0.00014 0.00014 1.91823 A12 2.14546 -0.00001 0.00000 -0.00038 -0.00038 2.14509 A13 1.58594 0.00002 0.00000 0.00010 0.00010 1.58604 A14 1.58594 0.00002 0.00000 0.00010 0.00010 1.58604 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 1.93534 0.00000 0.00000 0.00013 0.00013 1.93547 D3 -1.93534 0.00000 0.00000 -0.00013 -0.00013 -1.93547 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.93534 0.00000 0.00000 -0.00013 -0.00013 -1.93547 D6 1.93534 0.00000 0.00000 0.00013 0.00013 1.93547 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 1.93534 0.00000 0.00000 0.00013 0.00013 1.93547 D9 -1.93534 0.00000 0.00000 -0.00013 -0.00013 -1.93547 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.93534 0.00000 0.00000 -0.00013 -0.00013 -1.93547 D12 1.93534 0.00000 0.00000 0.00013 0.00013 1.93547 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000835 0.001800 YES RMS Displacement 0.000304 0.001200 YES Predicted change in Energy=-1.313439D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.5883 -DE/DX = -0.0001 ! ! R2 R(1,4) 2.5883 -DE/DX = -0.0001 ! ! R3 R(1,5) 2.1806 -DE/DX = 0.0 ! ! R4 R(1,6) 2.1806 -DE/DX = 0.0 ! ! R5 R(2,3) 2.5883 -DE/DX = -0.0001 ! ! R6 R(2,4) 2.5883 -DE/DX = -0.0001 ! ! R7 R(2,7) 2.1806 -DE/DX = 0.0 ! ! R8 R(2,8) 2.1806 -DE/DX = 0.0 ! ! A1 A(3,1,4) 89.1322 -DE/DX = 0.0 ! ! A2 A(3,1,5) 109.8983 -DE/DX = 0.0 ! ! A3 A(3,1,6) 109.8983 -DE/DX = 0.0 ! ! A4 A(4,1,5) 109.8983 -DE/DX = 0.0 ! ! A5 A(4,1,6) 109.8983 -DE/DX = 0.0 ! ! A6 A(5,1,6) 122.9259 -DE/DX = 0.0 ! ! A7 A(3,2,4) 89.1322 -DE/DX = 0.0 ! ! A8 A(3,2,7) 109.8983 -DE/DX = 0.0 ! ! A9 A(3,2,8) 109.8983 -DE/DX = 0.0 ! ! A10 A(4,2,7) 109.8983 -DE/DX = 0.0 ! ! A11 A(4,2,8) 109.8983 -DE/DX = 0.0 ! ! A12 A(7,2,8) 122.9259 -DE/DX = 0.0 ! ! A13 A(1,3,2) 90.8678 -DE/DX = 0.0 ! ! A14 A(1,4,2) 90.8678 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) 0.0 -DE/DX = 0.0 ! ! D2 D(5,1,3,2) 110.8867 -DE/DX = 0.0 ! ! D3 D(6,1,3,2) -110.8867 -DE/DX = 0.0 ! ! D4 D(3,1,4,2) 0.0 -DE/DX = 0.0 ! ! D5 D(5,1,4,2) -110.8867 -DE/DX = 0.0 ! ! D6 D(6,1,4,2) 110.8867 -DE/DX = 0.0 ! ! D7 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! ! D8 D(7,2,3,1) 110.8867 -DE/DX = 0.0 ! ! D9 D(8,2,3,1) -110.8867 -DE/DX = 0.0 ! ! D10 D(3,2,4,1) 0.0 -DE/DX = 0.0 ! ! D11 D(7,2,4,1) -110.8867 -DE/DX = 0.0 ! ! D12 D(8,2,4,1) 110.8867 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-015|Freq|RB3LYP|Gen|Al2Br2Cl4|AK7317|16 -May-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/Ch kBas Freq||AlCl4Br2 Br Bridge freq and opt||0,1|Al,-1.84403093,0.,0.|A l,1.84403093,0.,0.|Br,0.,0.,1.81631191|Br,0.,0.,-1.81631191|Cl,-2.8857 4606,-1.9156459,0.|Cl,-2.88574606,1.9156459,0.|Cl,2.88574606,1.9156459 ,0.|Cl,2.88574606,-1.9156459,0.||Version=EM64W-G09RevD.01|State=1-AG|H F=-90.4623725|RMSD=2.776e-010|RMSF=3.201e-005|ZeroPoint=0.0087485|Ther mal=0.0221081|Dipole=0.,0.,0.|DipoleDeriv=2.2472898,0.,0.,0.,1.5685472 ,0.,0.,0.,1.4184107,2.2472898,0.,0.,0.,1.5685472,0.,0.,0.,1.4184107,-1 .0529212,0.,0.,0.,-0.341047,0.,0.,0.,-0.6510871,-1.0529212,0.,0.,0.,-0 .341047,0.,0.,0.,-0.6510871,-0.5971843,-0.0971886,0.,-0.2033953,-0.613 7501,0.,0.,0.,-0.3836618,-0.5971843,0.0971886,0.,0.2033953,-0.6137501, 0.,0.,0.,-0.3836618,-0.5971843,-0.0971886,0.,-0.2033953,-0.6137501,0., 0.,0.,-0.3836618,-0.5971843,0.0971886,0.,0.2033953,-0.6137501,0.,0.,0. ,-0.3836618|Polar=130.9699075,0.,106.6403304,0.,0.,82.3932613|PG=D02H [C2(Al1.Al1),C2"(Br1.Br1),SG"(Cl4)]|NImag=0||0.12450737,0.,0.22546310, 0.,0.,0.05031230,-0.01686825,0.,0.,0.12450737,0.,0.00551116,0.,0.,0.22 546310,0.,0.,0.02743495,0.,0.,0.05031230,-0.02053854,0.,-0.00669002,-0 .02053854,0.,0.00669002,0.04609157,0.,-0.00648053,0.,0.,-0.00648053,0. ,0.,0.01082564,-0.01744852,0.,-0.02841879,0.01744852,0.,-0.02841879,0. ,0.,0.06984737,-0.02053854,0.,0.00669002,-0.02053854,0.,-0.00669002,0. 00660289,0.,0.,0.04609157,0.,-0.00648053,0.,0.,-0.00648053,0.,0.,0.002 86552,0.,0.,0.01082564,0.01744852,0.,-0.02841879,-0.01744852,0.,-0.028 41879,0.,0.,-0.01549655,0.,0.,0.06984737,-0.03543106,-0.05468867,0.,0. 00215005,0.00019440,0.,-0.00290434,-0.00282794,-0.00126079,-0.00290434 ,-0.00282794,0.00126079,0.03904000,-0.05084797,-0.10785294,0.,0.001532 62,-0.00115366,0.,-0.00190495,-0.00018253,0.00027277,-0.00190495,-0.00 018253,-0.00027277,0.05698729,0.11252993,0.,0.,-0.00675691,0.,0.,-0.00 369792,-0.00407562,-0.00187159,0.00062169,0.00407562,0.00187159,0.0006 2169,0.,0.,0.00586007,-0.03543106,0.05468867,0.,0.00215005,-0.00019440 ,0.,-0.00290434,0.00282794,-0.00126079,-0.00290434,0.00282794,0.001260 79,0.00091001,-0.00325394,0.,0.03904000,0.05084797,-0.10785294,0.,-0.0 0153262,-0.00115366,0.,0.00190495,-0.00018253,-0.00027277,0.00190495,- 0.00018253,0.00027277,0.00325394,-0.00372235,0.,-0.05698729,0.11252993 ,0.,0.,-0.00675691,0.,0.,-0.00369792,-0.00407563,0.00187159,0.00062169 ,0.00407562,-0.00187159,0.00062169,0.,0.,0.00227994,0.,0.,0.00586007,0 .00215005,0.00019440,0.,-0.03543106,-0.05468867,0.,-0.00290434,-0.0028 2794,0.00126079,-0.00290434,-0.00282794,-0.00126079,-0.00040503,-0.000 34959,0.,-0.00045528,0.00025851,0.,0.03904000,0.00153262,-0.00115366,0 .,-0.05084797,-0.10785294,0.,-0.00190495,-0.00018253,-0.00027277,-0.00 190495,-0.00018253,0.00027277,-0.00034959,-0.00001554,0.,-0.00025851,0 .00057962,0.,0.05698729,0.11252993,0.,0.,-0.00369792,0.,0.,-0.00675691 ,0.00407562,0.00187159,0.00062169,-0.00407563,-0.00187159,0.00062169,0 .,0.,0.00056550,0.,0.,0.00050593,0.,0.,0.00586007,0.00215005,-0.000194 40,0.,-0.03543106,0.05468867,0.,-0.00290434,0.00282794,0.00126079,-0.0 0290434,0.00282794,-0.00126079,-0.00045528,-0.00025851,0.,-0.00040503, 0.00034959,0.,0.00091001,-0.00325394,0.,0.03904000,-0.00153262,-0.0011 5366,0.,0.05084797,-0.10785294,0.,0.00190495,-0.00018253,0.00027277,0. 00190495,-0.00018253,-0.00027277,0.00025851,0.00057962,0.,0.00034959,- 0.00001554,0.,0.00325394,-0.00372235,0.,-0.05698729,0.11252993,0.,0.,- 0.00369792,0.,0.,-0.00675691,0.00407562,-0.00187159,0.00062169,-0.0040 7562,0.00187159,0.00062169,0.,0.,0.00050593,0.,0.,0.00056550,0.,0.,0.0 0227994,0.,0.,0.00586007||-0.00004690,0.,0.,0.00004690,0.,0.,0.,0.,0.0 0008721,0.,0.,-0.00008721,-0.00001017,-0.00003382,0.,-0.00001017,0.000 03382,0.,0.00001017,0.00003382,0.,0.00001017,-0.00003382,0.|||@ Until you make peace with who you are, you'll never be content with what you have. -- Doris Mortman Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 16 16:30:48 2019.