Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2576. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 03-May-2019 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\fmj17\Desktop\3rd year lab\fmj_lewis_freq_1.chk Default route: MaxDisk=10GB ------------------------------------------------------------------ # opt freq b3lyp/gen pop=nbo geom=connectivity gfinput pseudo=read ------------------------------------------------------------------ 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=2,8=2,9=2,10=2,28=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=2,8=2,9=2,10=2,19=2,28=1,40=1/1,7; 99/9=1/99; ------------------- Al2Cl4Br2 Frequency ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -1.69392 -0.00007 -0.00002 Br 0.00004 -0.00256 -1.75439 Br -0.00004 0.00279 1.75443 Cl 2.7396 1.82009 -0.00293 Cl 2.7396 -1.82026 0.00291 Cl -2.73975 1.81995 -0.00243 Cl -2.73951 -1.82022 0.00235 Al 1.694 0.00004 0.00007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.4387 estimate D2E/DX2 ! ! R2 R(1,3) 2.4387 estimate D2E/DX2 ! ! R3 R(1,6) 2.0991 estimate D2E/DX2 ! ! R4 R(1,7) 2.0991 estimate D2E/DX2 ! ! R5 R(2,8) 2.4388 estimate D2E/DX2 ! ! R6 R(3,8) 2.4388 estimate D2E/DX2 ! ! R7 R(4,8) 2.099 estimate D2E/DX2 ! ! R8 R(5,8) 2.0992 estimate D2E/DX2 ! ! A1 A(2,1,3) 92.01 estimate D2E/DX2 ! ! A2 A(2,1,6) 110.251 estimate D2E/DX2 ! ! A3 A(2,1,7) 110.2382 estimate D2E/DX2 ! ! A4 A(3,1,6) 110.2348 estimate D2E/DX2 ! ! A5 A(3,1,7) 110.2542 estimate D2E/DX2 ! ! A6 A(6,1,7) 120.2418 estimate D2E/DX2 ! ! A7 A(1,2,8) 87.9911 estimate D2E/DX2 ! ! A8 A(1,3,8) 87.9916 estimate D2E/DX2 ! ! A9 A(2,8,3) 92.0073 estimate D2E/DX2 ! ! A10 A(2,8,4) 110.2368 estimate D2E/DX2 ! ! A11 A(2,8,5) 110.244 estimate D2E/DX2 ! ! A12 A(3,8,4) 110.2471 estimate D2E/DX2 ! ! A13 A(3,8,5) 110.2424 estimate D2E/DX2 ! ! A14 A(4,8,5) 120.2496 estimate D2E/DX2 ! ! D1 D(3,1,2,8) 0.0063 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 112.4534 estimate D2E/DX2 ! ! D3 D(7,1,2,8) -112.4595 estimate D2E/DX2 ! ! D4 D(2,1,3,8) -0.0063 estimate D2E/DX2 ! ! D5 D(6,1,3,8) -112.4679 estimate D2E/DX2 ! ! D6 D(7,1,3,8) 112.4452 estimate D2E/DX2 ! ! D7 D(1,2,8,3) -0.0063 estimate D2E/DX2 ! ! D8 D(1,2,8,4) -112.463 estimate D2E/DX2 ! ! D9 D(1,2,8,5) 112.4467 estimate D2E/DX2 ! ! D10 D(1,3,8,2) 0.0063 estimate D2E/DX2 ! ! D11 D(1,3,8,4) 112.4537 estimate D2E/DX2 ! ! D12 D(1,3,8,5) -112.4481 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 -1.693919 -0.000072 -0.000021 2 35 0 0.000040 -0.002561 -1.754394 3 35 0 -0.000039 0.002790 1.754425 4 17 0 2.739604 1.820088 -0.002927 5 17 0 2.739597 -1.820257 0.002908 6 17 0 -2.739754 1.819951 -0.002432 7 17 0 -2.739512 -1.820225 0.002350 8 13 0 1.694001 0.000035 0.000068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Br 2.438715 0.000000 3 Br 2.438712 3.508823 0.000000 4 Cl 4.792611 3.727585 3.727801 0.000000 5 Cl 4.792613 3.727908 3.727857 3.640350 0.000000 6 Cl 2.099109 3.727920 3.727554 5.479357 6.578330 7 Cl 2.099101 3.727627 3.727983 6.578192 5.479109 8 Al 3.387920 2.438779 2.438759 2.099021 2.099225 6 7 8 6 Cl 0.000000 7 Cl 3.640179 0.000000 8 Al 4.792731 4.792639 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.693919 0.000072 -0.000021 2 35 0 -0.000040 0.002561 -1.754394 3 35 0 0.000039 -0.002790 1.754425 4 17 0 -2.739604 -1.820088 -0.002927 5 17 0 -2.739597 1.820257 0.002908 6 17 0 2.739754 -1.819951 -0.002432 7 17 0 2.739512 1.820225 0.002350 8 13 0 -1.694001 -0.000035 0.000068 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5324232 0.3029719 0.2989530 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 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 3 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 4 17 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 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 13 No pseudopotential on this center. ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 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 **** 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 0.2231000000D+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 **** 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 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** There are 86 symmetry adapted cartesian basis functions of A symmetry. There are 84 symmetry adapted basis functions of A symmetry. 84 basis functions, 176 primitive gaussians, 86 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 331.9646218917 Hartrees. Warning! Br atom 2 may be hypervalent but has no d functions. Warning! Br atom 3 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 595 LenP2D= 2220. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 84 RedAO= T EigKep= 7.82D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7322829. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -571.431663029 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.1097 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -56.16309 -56.16307 -4.25544 -4.25543 -2.80901 Alpha occ. eigenvalues -- -2.80899 -2.80850 -2.80848 -2.80693 -2.80691 Alpha occ. eigenvalues -- -0.86784 -0.84214 -0.83832 -0.83447 -0.83010 Alpha occ. eigenvalues -- -0.82994 -0.50192 -0.49350 -0.44529 -0.43083 Alpha occ. eigenvalues -- -0.42335 -0.40924 -0.40577 -0.39085 -0.38106 Alpha occ. eigenvalues -- -0.37697 -0.36305 -0.36245 -0.35959 -0.35274 Alpha occ. eigenvalues -- -0.35190 -0.34565 -0.34314 -0.33932 Alpha virt. eigenvalues -- -0.06959 -0.06244 -0.02934 0.01757 0.02006 Alpha virt. eigenvalues -- 0.02711 0.03407 0.04521 0.09218 0.11340 Alpha virt. eigenvalues -- 0.14567 0.14601 0.16719 0.18049 0.19330 Alpha virt. eigenvalues -- 0.21528 0.32921 0.37010 0.37839 0.42151 Alpha virt. eigenvalues -- 0.44087 0.44133 0.45506 0.47242 0.48176 Alpha virt. eigenvalues -- 0.48387 0.51398 0.52796 0.57450 0.58963 Alpha virt. eigenvalues -- 0.60736 0.64044 0.68862 0.70821 0.72047 Alpha virt. eigenvalues -- 0.72225 0.73137 0.73952 0.77179 0.77953 Alpha virt. eigenvalues -- 0.79641 0.80830 0.81102 0.90572 7.98835 Alpha virt. eigenvalues -- 8.29914 9.33526 9.40458 19.09778 19.83391 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.352820 0.220712 0.220703 -0.003714 -0.003715 0.435594 2 Br 0.220712 6.754181 -0.052610 -0.015896 -0.015885 -0.015882 3 Br 0.220703 -0.052610 6.754167 -0.015887 -0.015887 -0.015898 4 Cl -0.003714 -0.015896 -0.015887 6.769552 -0.012072 0.000007 5 Cl -0.003715 -0.015885 -0.015887 -0.012072 6.769770 0.000000 6 Cl 0.435594 -0.015882 -0.015898 0.000007 0.000000 6.769663 7 Cl 0.435595 -0.015895 -0.015880 0.000000 0.000007 -0.012079 8 Al -0.052745 0.220693 0.220701 0.435618 0.435547 -0.003715 7 8 1 Al 0.435595 -0.052745 2 Br -0.015895 0.220693 3 Br -0.015880 0.220701 4 Cl 0.000000 0.435618 5 Cl 0.000007 0.435547 6 Cl -0.012079 -0.003715 7 Cl 6.769644 -0.003715 8 Al -0.003715 11.352806 Mulliken charges: 1 1 Al 0.394751 2 Br -0.079417 3 Br -0.079409 4 Cl -0.157606 5 Cl -0.157763 6 Cl -0.157689 7 Cl -0.157677 8 Al 0.394810 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.394751 2 Br -0.079417 3 Br -0.079409 4 Cl -0.157606 5 Cl -0.157763 6 Cl -0.157689 7 Cl -0.157677 8 Al 0.394810 Electronic spatial extent (au): = 1748.7765 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0008 Y= -0.0008 Z= 0.0004 Tot= 0.0012 Quadrupole moment (field-independent basis, Debye-Ang): XX= -117.4314 YY= -114.7507 ZZ= -99.6917 XY= 0.0025 XZ= -0.0003 YZ= -0.0220 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.8068 YY= -4.1261 ZZ= 10.9329 XY= 0.0025 XZ= -0.0003 YZ= -0.0220 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0068 YYY= -0.0140 ZZZ= 0.0013 XYY= 0.0003 XXY= -0.0072 XXZ= 0.0017 XZZ= -0.0003 YZZ= -0.0032 YYZ= 0.0003 XYZ= 0.0054 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2873.2173 YYYY= -1111.7764 ZZZZ= -675.3208 XXXY= 0.0258 XXXZ= 0.0058 YYYX= 0.0082 YYYZ= -0.2909 ZZZX= 0.0042 ZZZY= -0.3106 XXYY= -711.5024 XXZZ= -545.7352 YYZZ= -299.9526 XXYZ= -0.2369 YYXZ= 0.0030 ZZXY= 0.0022 N-N= 3.319646218917D+02 E-N=-1.990810710511D+03 KE= 5.149503160094D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Al2Cl4Br2 Frequency Storage needed: 21588 in NPA, 28558 in NBO ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Al 1 S Cor( 1S) 2.00000 -55.51065 2 Al 1 S Cor( 2S) 1.99962 -4.87345 3 Al 1 S Val( 3S) 0.65410 -0.22943 4 Al 1 S Ryd( 4S) 0.00155 0.23367 5 Al 1 px Cor( 2p) 1.99994 -2.80544 6 Al 1 px Val( 3p) 0.34540 -0.01813 7 Al 1 px Ryd( 4p) 0.00657 0.22462 8 Al 1 py Cor( 2p) 1.99997 -2.80247 9 Al 1 py Val( 3p) 0.34233 0.05109 10 Al 1 py Ryd( 4p) 0.00882 0.23546 11 Al 1 pz Cor( 2p) 1.99993 -2.80703 12 Al 1 pz Val( 3p) 0.34155 -0.05896 13 Al 1 pz Ryd( 4p) 0.00715 0.17618 14 Al 1 dxy Ryd( 3d) 0.01523 0.59899 15 Al 1 dxz Ryd( 3d) 0.01330 0.53023 16 Al 1 dyz Ryd( 3d) 0.00959 0.40806 17 Al 1 dx2y2 Ryd( 3d) 0.01614 0.48638 18 Al 1 dz2 Ryd( 3d) 0.00617 0.51045 19 Br 2 S Val( 4S) 1.85783 -0.76098 20 Br 2 S Ryd( 5S) 0.00025 19.07660 21 Br 2 px Val( 4p) 1.70056 -0.37931 22 Br 2 px Ryd( 5p) 0.00015 0.70393 23 Br 2 py Val( 4p) 1.94209 -0.36480 24 Br 2 py Ryd( 5p) 0.00027 0.56244 25 Br 2 pz Val( 4p) 1.79359 -0.38722 26 Br 2 pz Ryd( 5p) 0.00023 0.59182 27 Br 3 S Val( 4S) 1.85782 -0.76098 28 Br 3 S Ryd( 5S) 0.00025 19.07660 29 Br 3 px Val( 4p) 1.70056 -0.37932 30 Br 3 px Ryd( 5p) 0.00015 0.70392 31 Br 3 py Val( 4p) 1.94209 -0.36481 32 Br 3 py Ryd( 5p) 0.00027 0.56245 33 Br 3 pz Val( 4p) 1.79359 -0.38723 34 Br 3 pz Ryd( 5p) 0.00023 0.59182 35 Cl 4 S Val( 3S) 1.88482 -0.75545 36 Cl 4 S Ryd( 4S) 0.00036 8.20601 37 Cl 4 px Val( 3p) 1.87525 -0.34735 38 Cl 4 px Ryd( 4p) 0.00027 0.86572 39 Cl 4 py Val( 3p) 1.78857 -0.36297 40 Cl 4 py Ryd( 4p) 0.00063 0.88335 41 Cl 4 pz Val( 3p) 1.91866 -0.34183 42 Cl 4 pz Ryd( 4p) 0.00028 0.73209 43 Cl 5 S Val( 3S) 1.88485 -0.75544 44 Cl 5 S Ryd( 4S) 0.00036 8.20547 45 Cl 5 px Val( 3p) 1.87526 -0.34732 46 Cl 5 px Ryd( 4p) 0.00027 0.86571 47 Cl 5 py Val( 3p) 1.78854 -0.36294 48 Cl 5 py Ryd( 4p) 0.00063 0.88339 49 Cl 5 pz Val( 3p) 1.91868 -0.34181 50 Cl 5 pz Ryd( 4p) 0.00028 0.73210 51 Cl 6 S Val( 3S) 1.88483 -0.75544 52 Cl 6 S Ryd( 4S) 0.00036 8.20577 53 Cl 6 px Val( 3p) 1.87523 -0.34733 54 Cl 6 px Ryd( 4p) 0.00027 0.86575 55 Cl 6 py Val( 3p) 1.78859 -0.36294 56 Cl 6 py Ryd( 4p) 0.00063 0.88336 57 Cl 6 pz Val( 3p) 1.91867 -0.34181 58 Cl 6 pz Ryd( 4p) 0.00028 0.73211 59 Cl 7 S Val( 3S) 1.88483 -0.75544 60 Cl 7 S Ryd( 4S) 0.00036 8.20576 61 Cl 7 px Val( 3p) 1.87525 -0.34733 62 Cl 7 px Ryd( 4p) 0.00027 0.86572 63 Cl 7 py Val( 3p) 1.78857 -0.36295 64 Cl 7 py Ryd( 4p) 0.00063 0.88338 65 Cl 7 pz Val( 3p) 1.91867 -0.34182 66 Cl 7 pz Ryd( 4p) 0.00028 0.73211 67 Al 8 S Cor( 1S) 2.00000 -55.51067 68 Al 8 S Cor( 2S) 1.99962 -4.87346 69 Al 8 S Val( 3S) 0.65411 -0.22945 70 Al 8 S Ryd( 4S) 0.00155 0.23367 71 Al 8 px Cor( 2p) 1.99994 -2.80545 72 Al 8 px Val( 3p) 0.34539 -0.01816 73 Al 8 px Ryd( 4p) 0.00657 0.22460 74 Al 8 py Cor( 2p) 1.99997 -2.80248 75 Al 8 py Val( 3p) 0.34232 0.05110 76 Al 8 py Ryd( 4p) 0.00882 0.23546 77 Al 8 pz Cor( 2p) 1.99993 -2.80705 78 Al 8 pz Val( 3p) 0.34154 -0.05897 79 Al 8 pz Ryd( 4p) 0.00715 0.17617 80 Al 8 dxy Ryd( 3d) 0.01523 0.59897 81 Al 8 dxz Ryd( 3d) 0.01330 0.53022 82 Al 8 dyz Ryd( 3d) 0.00959 0.40806 83 Al 8 dx2y2 Ryd( 3d) 0.01614 0.48640 84 Al 8 dz2 Ryd( 3d) 0.00616 0.51044 [ 96 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Al 1 1.23265 9.99945 1.68337 0.08453 11.76735 Br 2 -0.29496 28.00000 7.29406 0.00090 35.29496 Br 3 -0.29495 28.00000 7.29405 0.00090 35.29495 Cl 4 -0.46884 10.00000 7.46730 0.00154 17.46884 Cl 5 -0.46886 10.00000 7.46732 0.00154 17.46886 Cl 6 -0.46886 10.00000 7.46732 0.00154 17.46886 Cl 7 -0.46885 10.00000 7.46731 0.00154 17.46885 Al 8 1.23268 9.99945 1.68335 0.08452 11.76732 ======================================================================= * Total * 0.00000 115.99890 47.82410 0.17700 164.00000 Natural Population -------------------------------------------------------- Effective Core 96.00000 Core 19.99890 ( 99.9945% of 20) Valence 47.82410 ( 99.6335% of 48) Natural Minimal Basis 163.82300 ( 99.8921% of 164) Natural Rydberg Basis 0.17700 ( 0.1079% of 164) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.65)3p( 1.03)3d( 0.06)4p( 0.02) Br 2 [core]4S( 1.86)4p( 5.44) Br 3 [core]4S( 1.86)4p( 5.44) Cl 4 [core]3S( 1.88)3p( 5.58) Cl 5 [core]3S( 1.88)3p( 5.58) Cl 6 [core]3S( 1.88)3p( 5.58) Cl 7 [core]3S( 1.88)3p( 5.58) Al 8 [core]3S( 0.65)3p( 1.03)3d( 0.06)4p( 0.02) 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) 1.90 162.87844 1.12156 10 8 0 16 0 4 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 96.00000 Core 19.99888 ( 99.994% of 20) Valence Lewis 46.87955 ( 97.666% of 48) ================== ============================ Total Lewis 162.87844 ( 99.316% of 164) ----------------------------------------------------- Valence non-Lewis 0.91487 ( 0.558% of 164) Rydberg non-Lewis 0.20669 ( 0.126% of 164) ================== ============================ Total non-Lewis 1.12156 ( 0.684% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96115) BD ( 1)Al 1 -Br 2 ( 15.03%) 0.3877*Al 1 s( 20.20%)p 3.79( 76.53%)d 0.16( 3.27%) 0.0000 -0.0008 0.4492 0.0159 0.0002 -0.5362 -0.0231 0.0000 0.0009 0.0001 -0.0002 -0.6882 -0.0604 -0.0002 0.1507 -0.0002 0.0847 0.0531 ( 84.97%) 0.9218*Br 2 s( 19.78%)p 4.06( 80.22%) 0.4447 -0.0028 0.7071 -0.0011 -0.0008 0.0000 0.5497 0.0064 2. (1.96115) BD ( 1)Al 1 -Br 3 ( 15.03%) 0.3877*Al 1 s( 20.20%)p 3.79( 76.53%)d 0.16( 3.27%) 0.0000 -0.0008 0.4492 0.0159 0.0002 -0.5361 -0.0231 0.0000 -0.0010 -0.0001 0.0002 0.6882 0.0604 0.0002 -0.1507 -0.0003 0.0847 0.0531 ( 84.97%) 0.9218*Br 3 s( 19.78%)p 4.06( 80.22%) 0.4448 -0.0028 0.7071 -0.0011 0.0010 0.0000 -0.5497 -0.0064 3. (1.97555) BD ( 1)Al 1 -Cl 6 ( 17.52%) 0.4186*Al 1 s( 29.74%)p 2.26( 67.19%)d 0.10( 3.06%) 0.0000 -0.0001 0.5453 -0.0092 0.0000 0.4340 0.0302 0.0000 -0.6930 -0.0487 0.0000 -0.0010 -0.0001 -0.1315 -0.0002 0.0003 -0.0885 -0.0743 ( 82.48%) 0.9082*Cl 6 s( 28.45%)p 2.52( 71.55%) 0.5333 0.0081 -0.4322 -0.0080 0.7269 0.0178 0.0009 0.0000 4. (1.97555) BD ( 1)Al 1 -Cl 7 ( 17.52%) 0.4186*Al 1 s( 29.74%)p 2.26( 67.19%)d 0.10( 3.06%) 0.0000 -0.0001 0.5453 -0.0092 0.0000 0.4339 0.0301 0.0000 0.6931 0.0487 0.0000 0.0010 0.0001 0.1315 0.0002 0.0003 -0.0885 -0.0743 ( 82.48%) 0.9082*Cl 7 s( 28.45%)p 2.52( 71.55%) 0.5333 0.0081 -0.4321 -0.0080 -0.7269 -0.0178 -0.0009 0.0000 5. (1.96115) BD ( 1)Br 2 -Al 8 ( 84.97%) 0.9218*Br 2 s( 19.78%)p 4.06( 80.22%) -0.4447 0.0028 0.7071 -0.0011 0.0008 0.0000 -0.5497 -0.0064 ( 15.03%) 0.3877*Al 8 s( 20.20%)p 3.79( 76.53%)d 0.16( 3.27%) 0.0000 0.0008 -0.4492 -0.0159 0.0002 -0.5361 -0.0231 0.0000 -0.0011 -0.0001 0.0002 0.6882 0.0604 -0.0002 0.1507 0.0003 -0.0847 -0.0531 6. (1.96115) BD ( 1)Br 3 -Al 8 ( 84.97%) 0.9218*Br 3 s( 19.78%)p 4.06( 80.22%) -0.4447 0.0028 0.7071 -0.0011 -0.0009 0.0000 0.5497 0.0064 ( 15.03%) 0.3877*Al 8 s( 20.20%)p 3.79( 76.53%)d 0.16( 3.27%) 0.0000 0.0008 -0.4492 -0.0159 0.0002 -0.5362 -0.0231 0.0000 0.0011 0.0001 -0.0002 -0.6882 -0.0604 0.0002 -0.1507 0.0003 -0.0847 -0.0531 7. (1.97555) BD ( 1)Cl 4 -Al 8 ( 82.48%) 0.9082*Cl 4 s( 28.45%)p 2.51( 71.55%) 0.5333 0.0081 0.4321 0.0080 0.7269 0.0178 0.0012 0.0000 ( 17.52%) 0.4186*Al 8 s( 29.74%)p 2.26( 67.19%)d 0.10( 3.06%) 0.0000 -0.0001 0.5453 -0.0093 0.0000 -0.4340 -0.0301 0.0000 -0.6930 -0.0487 0.0000 -0.0011 -0.0001 0.1315 0.0002 0.0004 -0.0885 -0.0743 8. (1.97555) BD ( 1)Cl 5 -Al 8 ( 82.48%) 0.9082*Cl 5 s( 28.44%)p 2.52( 71.56%) -0.5332 -0.0081 -0.4321 -0.0080 0.7270 0.0178 0.0011 0.0000 ( 17.52%) 0.4186*Al 8 s( 29.74%)p 2.26( 67.19%)d 0.10( 3.06%) 0.0000 0.0001 -0.5453 0.0092 0.0000 0.4339 0.0302 0.0000 -0.6931 -0.0487 0.0000 -0.0011 -0.0001 0.1314 0.0002 -0.0003 0.0885 0.0743 9. (2.00000) CR ( 1)Al 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99961) CR ( 2)Al 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0008 0.0000 0.0000 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 11. (1.99994) CR ( 3)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 -1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99997) CR ( 4)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99992) CR ( 5)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 14. (2.00000) CR ( 1)Al 8 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99961) CR ( 2)Al 8 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0008 0.0000 0.0000 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 16. (1.99994) CR ( 3)Al 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99997) CR ( 4)Al 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99992) CR ( 5)Al 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 19. (1.97758) LP ( 1)Br 2 s( 60.44%)p 0.65( 39.56%) 0.7774 0.0036 0.0000 0.0000 0.0010 0.0000 -0.6290 0.0005 20. (1.94211) LP ( 2)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0036 0.0015 0.0000 21. (1.97758) LP ( 1)Br 3 s( 60.44%)p 0.65( 39.56%) 0.7774 0.0036 0.0000 0.0000 -0.0010 0.0000 0.6290 -0.0005 22. (1.94211) LP ( 2)Br 3 s( 0.00%)p 1.00(100.00%) -0.0001 0.0000 -0.0001 0.0000 1.0000 -0.0036 0.0016 0.0000 23. (1.98031) LP ( 1)Cl 4 s( 71.50%)p 0.40( 28.50%) 0.8456 -0.0046 -0.2493 -0.0016 -0.4721 -0.0033 -0.0007 0.0000 24. (1.92419) LP ( 2)Cl 4 s( 0.05%)p99.99( 99.95%) 0.0228 0.0000 -0.8666 0.0060 0.4984 -0.0033 0.0013 0.0000 25. (1.91882) LP ( 3)Cl 4 s( 0.00%)p 1.00(100.00%) -0.0001 0.0000 0.0004 0.0000 -0.0019 0.0000 1.0000 -0.0090 26. (1.98031) LP ( 1)Cl 5 s( 71.51%)p 0.40( 28.49%) 0.8456 -0.0046 -0.2491 -0.0016 0.4720 0.0033 0.0007 0.0000 27. (1.92421) LP ( 2)Cl 5 s( 0.05%)p99.99( 99.95%) 0.0228 0.0000 -0.8666 0.0060 -0.4984 0.0033 -0.0012 0.0000 28. (1.91884) LP ( 3)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0004 0.0000 -0.0018 0.0000 1.0000 -0.0090 29. (1.98031) LP ( 1)Cl 6 s( 71.50%)p 0.40( 28.50%) 0.8456 -0.0046 0.2492 0.0016 -0.4720 -0.0033 -0.0007 0.0000 30. (1.92420) LP ( 2)Cl 6 s( 0.05%)p99.99( 99.95%) 0.0229 0.0000 0.8665 -0.0060 0.4985 -0.0033 -0.0006 0.0000 31. (1.91883) LP ( 3)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0001 0.0000 0.0011 0.0000 -0.0007 0.0000 1.0000 -0.0090 32. (1.98031) LP ( 1)Cl 7 s( 71.50%)p 0.40( 28.50%) 0.8456 -0.0046 0.2492 0.0016 0.4721 0.0033 0.0007 0.0000 33. (1.92420) LP ( 2)Cl 7 s( 0.05%)p99.99( 99.95%) 0.0229 0.0000 0.8666 -0.0060 -0.4984 0.0033 0.0006 0.0000 34. (1.91882) LP ( 3)Cl 7 s( 0.00%)p 1.00(100.00%) -0.0001 0.0000 -0.0011 0.0000 -0.0007 0.0000 1.0000 -0.0090 35. (0.02848) RY*( 1)Al 1 s( 0.16%)p99.99( 25.26%)d99.99( 74.58%) 0.0000 0.0000 0.0338 -0.0205 0.0000 0.2050 -0.4589 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0019 0.8113 0.2959 36. (0.02679) RY*( 2)Al 1 s( 0.00%)p 1.00( 30.74%)d 2.25( 69.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0004 0.0000 0.2266 -0.5060 -0.0018 0.8322 0.0001 0.0000 0.0000 37. (0.02257) RY*( 3)Al 1 s( 0.00%)p 1.00( 32.46%)d 2.08( 67.54%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1935 0.5359 0.0000 -0.0001 0.0003 0.8218 0.0017 0.0000 -0.0001 0.0000 38. (0.00959) RY*( 4)Al 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 1.0000 0.0015 0.0023 39. (0.00444) RY*( 5)Al 1 s( 0.00%)p 1.00( 70.99%)d 0.41( 29.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0430 0.8415 0.0000 0.0000 0.0009 -0.5386 -0.0010 0.0000 0.0002 -0.0002 40. (0.00397) RY*( 6)Al 1 s( 7.33%)p 1.71( 12.57%)d10.93( 80.10%) 0.0000 0.0000 0.0189 0.2701 0.0000 0.0383 -0.3525 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 -0.0002 0.0000 -0.0011 -0.4788 0.7562 41. (0.00267) RY*( 7)Al 1 s( 0.00%)p 1.00( 73.80%)d 0.36( 26.20%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0009 0.0000 0.0368 0.8583 -0.0008 0.5119 0.0000 0.0000 0.0000 42. (0.00214) RY*( 8)Al 1 s( 6.93%)p 8.24( 57.11%)d 5.19( 35.96%) 0.0000 0.0000 -0.0154 0.2628 0.0000 -0.0599 -0.7533 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0016 -0.1971 -0.5664 43. (0.00101) RY*( 9)Al 1 s( 85.69%)p 0.11( 9.62%)d 0.05( 4.68%) 0.0000 0.0000 -0.0050 0.9257 0.0000 0.0375 0.3079 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.2089 -0.0566 44. (0.00029) RY*( 1)Br 2 s( 59.79%)p 0.67( 40.21%) -0.0041 0.7733 0.0000 0.0000 0.0000 -0.0008 -0.0001 0.6341 45. (0.00025) RY*( 2)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 0.0000 -0.0006 -0.0036 -1.0000 0.0000 -0.0014 46. (0.00015) RY*( 3)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0015 1.0000 0.0000 -0.0006 0.0000 -0.0001 47. (0.00001) RY*( 4)Br 2 s( 40.21%)p 1.49( 59.79%) 48. (0.00029) RY*( 1)Br 3 s( 59.80%)p 0.67( 40.20%) -0.0041 0.7733 0.0000 0.0000 0.0000 0.0020 0.0001 -0.6340 49. (0.00025) RY*( 2)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0009 0.0000 0.0005 -0.0036 -1.0000 0.0000 -0.0020 50. (0.00015) RY*( 3)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0015 1.0000 0.0000 0.0005 0.0000 -0.0001 51. (0.00001) RY*( 4)Br 3 s( 40.20%)p 1.49( 59.80%) 52. (0.00026) RY*( 1)Cl 4 s( 68.63%)p 0.46( 31.37%) 0.0034 0.8284 -0.0001 -0.4166 0.0021 -0.3743 0.0000 -0.0005 53. (0.00012) RY*( 2)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0001 0.0000 -0.0001 0.0000 -0.0014 0.0090 1.0000 54. (0.00007) RY*( 3)Cl 4 s( 0.40%)p99.99( 99.60%) 55. (0.00005) RY*( 4)Cl 4 s( 30.97%)p 2.23( 69.03%) 56. (0.00026) RY*( 1)Cl 5 s( 68.61%)p 0.46( 31.39%) 0.0034 0.8283 -0.0001 -0.4167 -0.0021 0.3745 0.0000 0.0006 57. (0.00012) RY*( 2)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0016 0.0090 1.0000 58. (0.00007) RY*( 3)Cl 5 s( 0.40%)p99.99( 99.60%) 59. (0.00005) RY*( 4)Cl 5 s( 30.98%)p 2.23( 69.02%) 60. (0.00026) RY*( 1)Cl 6 s( 68.61%)p 0.46( 31.39%) 0.0034 0.8283 0.0001 0.4169 0.0021 -0.3743 0.0000 -0.0007 61. (0.00012) RY*( 2)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 0.0000 -0.0001 0.0000 -0.0016 0.0090 1.0000 62. (0.00007) RY*( 3)Cl 6 s( 0.40%)p99.99( 99.60%) 63. (0.00005) RY*( 4)Cl 6 s( 30.99%)p 2.23( 69.01%) 64. (0.00026) RY*( 1)Cl 7 s( 68.62%)p 0.46( 31.38%) 0.0034 0.8283 0.0001 0.4168 -0.0021 0.3743 0.0000 0.0006 65. (0.00012) RY*( 2)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0001 0.0000 0.0002 0.0000 -0.0016 0.0090 1.0000 66. (0.00007) RY*( 3)Cl 7 s( 0.40%)p99.99( 99.60%) 67. (0.00005) RY*( 4)Cl 7 s( 30.98%)p 2.23( 69.02%) 68. (0.02848) RY*( 1)Al 8 s( 0.16%)p99.99( 25.26%)d99.99( 74.58%) 0.0000 0.0000 0.0338 -0.0204 0.0000 -0.2051 0.4589 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0002 0.0000 0.0003 -0.0021 0.8113 0.2959 69. (0.02679) RY*( 2)Al 8 s( 0.00%)p 1.00( 30.74%)d 2.25( 69.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0002 0.0000 0.0004 -0.0009 0.0000 -0.2266 0.5060 -0.0011 0.8322 0.0001 -0.0003 -0.0001 70. (0.02257) RY*( 3)Al 8 s( 0.00%)p 1.00( 32.47%)d 2.08( 67.53%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.1935 -0.5359 0.0000 0.0004 -0.0010 0.8218 0.0011 0.0000 0.0001 0.0000 71. (0.00959) RY*( 4)Al 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 -0.0001 0.0000 1.0000 0.0015 0.0028 72. (0.00444) RY*( 5)Al 8 s( 0.00%)p 1.00( 70.99%)d 0.41( 29.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0430 0.8414 0.0000 0.0001 0.0014 0.5386 0.0008 0.0001 0.0003 -0.0003 73. (0.00397) RY*( 6)Al 8 s( 7.33%)p 1.71( 12.57%)d10.92( 80.10%) 0.0000 0.0000 0.0189 0.2701 0.0000 -0.0383 0.3524 0.0000 0.0000 0.0003 0.0000 0.0000 0.0001 0.0004 0.0000 -0.0014 -0.4788 0.7562 74. (0.00267) RY*( 7)Al 8 s( 0.00%)p 1.00( 73.80%)d 0.36( 26.20%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0003 0.0000 -0.0001 -0.0014 0.0000 0.0368 0.8583 0.0008 -0.5119 0.0002 0.0000 -0.0003 75. (0.00214) RY*( 8)Al 8 s( 6.92%)p 8.25( 57.12%)d 5.20( 35.96%) 0.0000 0.0000 -0.0154 0.2626 0.0000 0.0599 0.7534 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0001 0.0002 0.0019 -0.1972 -0.5664 76. (0.00101) RY*( 9)Al 8 s( 85.70%)p 0.11( 9.62%)d 0.05( 4.68%) 0.0000 0.0000 -0.0050 0.9257 0.0000 -0.0374 -0.3078 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.2089 -0.0568 77. (0.13933) BD*( 1)Al 1 -Br 2 ( 84.97%) 0.9218*Al 1 s( 20.20%)p 3.79( 76.53%)d 0.16( 3.27%) 0.0000 -0.0008 0.4492 0.0159 0.0002 -0.5362 -0.0231 0.0000 0.0009 0.0001 -0.0002 -0.6882 -0.0604 -0.0002 0.1507 -0.0002 0.0847 0.0531 ( 15.03%) -0.3877*Br 2 s( 19.78%)p 4.06( 80.22%) 0.4447 -0.0028 0.7071 -0.0011 -0.0008 0.0000 0.5497 0.0064 78. (0.13933) BD*( 1)Al 1 -Br 3 ( 84.97%) 0.9218*Al 1 s( 20.20%)p 3.79( 76.53%)d 0.16( 3.27%) 0.0000 -0.0008 0.4492 0.0159 0.0002 -0.5361 -0.0231 0.0000 -0.0010 -0.0001 0.0002 0.6882 0.0604 0.0002 -0.1507 -0.0003 0.0847 0.0531 ( 15.03%) -0.3877*Br 3 s( 19.78%)p 4.06( 80.22%) 0.4448 -0.0028 0.7071 -0.0011 0.0010 0.0000 -0.5497 -0.0064 79. (0.08939) BD*( 1)Al 1 -Cl 6 ( 82.48%) 0.9082*Al 1 s( 29.74%)p 2.26( 67.19%)d 0.10( 3.06%) 0.0000 -0.0001 0.5453 -0.0092 0.0000 0.4340 0.0302 0.0000 -0.6930 -0.0487 0.0000 -0.0010 -0.0001 -0.1315 -0.0002 0.0003 -0.0885 -0.0743 ( 17.52%) -0.4186*Cl 6 s( 28.45%)p 2.52( 71.55%) 0.5333 0.0081 -0.4322 -0.0080 0.7269 0.0178 0.0009 0.0000 80. (0.08939) BD*( 1)Al 1 -Cl 7 ( 82.48%) 0.9082*Al 1 s( 29.74%)p 2.26( 67.19%)d 0.10( 3.06%) 0.0000 -0.0001 0.5453 -0.0092 0.0000 0.4339 0.0301 0.0000 0.6931 0.0487 0.0000 0.0010 0.0001 0.1315 0.0002 0.0003 -0.0885 -0.0743 ( 17.52%) -0.4186*Cl 7 s( 28.45%)p 2.52( 71.55%) 0.5333 0.0081 -0.4321 -0.0080 -0.7269 -0.0178 -0.0009 0.0000 81. (0.13934) BD*( 1)Br 2 -Al 8 ( 15.03%) 0.3877*Br 2 s( 19.78%)p 4.06( 80.22%) 0.4447 -0.0028 -0.7071 0.0011 -0.0008 0.0000 0.5497 0.0064 ( 84.97%) -0.9218*Al 8 s( 20.20%)p 3.79( 76.53%)d 0.16( 3.27%) 0.0000 -0.0008 0.4492 0.0159 -0.0002 0.5361 0.0231 0.0000 0.0011 0.0001 -0.0002 -0.6882 -0.0604 0.0002 -0.1507 -0.0003 0.0847 0.0531 82. (0.13933) BD*( 1)Br 3 -Al 8 ( 15.03%) 0.3877*Br 3 s( 19.78%)p 4.06( 80.22%) 0.4447 -0.0028 -0.7071 0.0011 0.0009 0.0000 -0.5497 -0.0064 ( 84.97%) -0.9218*Al 8 s( 20.20%)p 3.79( 76.53%)d 0.16( 3.27%) 0.0000 -0.0008 0.4492 0.0159 -0.0002 0.5362 0.0231 0.0000 -0.0011 -0.0001 0.0002 0.6882 0.0604 -0.0002 0.1507 -0.0003 0.0847 0.0531 83. (0.08938) BD*( 1)Cl 4 -Al 8 ( 17.52%) 0.4186*Cl 4 s( 28.45%)p 2.51( 71.55%) -0.5333 -0.0081 -0.4321 -0.0080 -0.7269 -0.0178 -0.0012 0.0000 ( 82.48%) -0.9082*Al 8 s( 29.74%)p 2.26( 67.19%)d 0.10( 3.06%) 0.0000 0.0001 -0.5453 0.0093 0.0000 0.4340 0.0301 0.0000 0.6930 0.0487 0.0000 0.0011 0.0001 -0.1315 -0.0002 -0.0004 0.0885 0.0743 84. (0.08939) BD*( 1)Cl 5 -Al 8 ( 17.52%) 0.4186*Cl 5 s( 28.44%)p 2.52( 71.56%) 0.5332 0.0081 0.4321 0.0080 -0.7270 -0.0178 -0.0011 0.0000 ( 82.48%) -0.9082*Al 8 s( 29.74%)p 2.26( 67.19%)d 0.10( 3.06%) 0.0000 -0.0001 0.5453 -0.0092 0.0000 -0.4339 -0.0302 0.0000 0.6931 0.0487 0.0000 0.0011 0.0001 -0.1314 -0.0002 0.0003 -0.0885 -0.0743 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 2 136.0 179.9 143.3 179.9 7.2 51.8 359.9 7.8 2. BD ( 1)Al 1 -Br 3 44.0 180.1 36.7 180.1 7.2 128.2 0.1 7.8 3. BD ( 1)Al 1 -Cl 6 90.1 299.9 90.1 302.0 2.2 -- -- -- 4. BD ( 1)Al 1 -Cl 7 89.9 60.1 89.9 58.0 2.2 -- -- -- 5. BD ( 1)Br 2 -Al 8 44.0 180.1 51.8 180.1 7.8 143.3 0.1 7.2 6. BD ( 1)Br 3 -Al 8 136.0 179.9 128.2 179.9 7.8 36.7 359.9 7.2 7. BD ( 1)Cl 4 -Al 8 89.9 60.1 -- -- -- 90.1 238.0 2.2 8. BD ( 1)Cl 5 -Al 8 90.1 299.9 -- -- -- 89.9 122.0 2.2 19. LP ( 1)Br 2 -- -- 179.9 91.1 -- -- -- -- 20. LP ( 2)Br 2 -- -- 89.9 90.0 -- -- -- -- 21. LP ( 1)Br 3 -- -- 0.1 270.6 -- -- -- -- 22. LP ( 2)Br 3 -- -- 89.9 90.0 -- -- -- -- 23. LP ( 1)Cl 4 -- -- 90.1 242.2 -- -- -- -- 24. LP ( 2)Cl 4 -- -- 89.9 150.1 -- -- -- -- 25. LP ( 3)Cl 4 -- -- 0.1 283.0 -- -- -- -- 26. LP ( 1)Cl 5 -- -- 89.9 117.8 -- -- -- -- 27. LP ( 2)Cl 5 -- -- 90.1 209.9 -- -- -- -- 28. LP ( 3)Cl 5 -- -- 0.1 257.3 -- -- -- -- 29. LP ( 1)Cl 6 -- -- 90.1 297.8 -- -- -- -- 30. LP ( 2)Cl 6 -- -- 90.0 29.9 -- -- -- -- 31. LP ( 3)Cl 6 -- -- 0.1 328.6 -- -- -- -- 32. LP ( 1)Cl 7 -- -- 89.9 62.2 -- -- -- -- 33. LP ( 2)Cl 7 -- -- 90.0 330.1 -- -- -- -- 34. LP ( 3)Cl 7 -- -- 0.1 210.7 -- -- -- -- 77. BD*( 1)Al 1 -Br 2 136.0 179.9 143.3 179.9 7.2 51.8 359.9 7.8 78. BD*( 1)Al 1 -Br 3 44.0 180.1 36.7 180.1 7.2 128.2 0.1 7.8 81. BD*( 1)Br 2 -Al 8 44.0 180.1 51.8 180.1 7.8 143.3 0.1 7.2 82. BD*( 1)Br 3 -Al 8 136.0 179.9 128.2 179.9 7.8 36.7 359.9 7.2 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 2 / 68. RY*( 1)Al 8 0.62 1.05 0.023 1. BD ( 1)Al 1 -Br 2 / 73. RY*( 6)Al 8 0.78 0.95 0.025 1. BD ( 1)Al 1 -Br 2 / 78. BD*( 1)Al 1 -Br 3 3.14 0.56 0.038 1. BD ( 1)Al 1 -Br 2 / 79. BD*( 1)Al 1 -Cl 6 1.94 0.67 0.033 1. BD ( 1)Al 1 -Br 2 / 80. BD*( 1)Al 1 -Cl 7 1.94 0.67 0.033 1. BD ( 1)Al 1 -Br 2 / 81. BD*( 1)Br 2 -Al 8 0.69 0.56 0.018 1. BD ( 1)Al 1 -Br 2 / 82. BD*( 1)Br 3 -Al 8 2.28 0.56 0.033 1. BD ( 1)Al 1 -Br 2 / 83. BD*( 1)Cl 4 -Al 8 0.75 0.67 0.020 1. BD ( 1)Al 1 -Br 2 / 84. BD*( 1)Cl 5 -Al 8 0.75 0.67 0.020 2. BD ( 1)Al 1 -Br 3 / 68. RY*( 1)Al 8 0.62 1.05 0.023 2. BD ( 1)Al 1 -Br 3 / 73. RY*( 6)Al 8 0.78 0.95 0.025 2. BD ( 1)Al 1 -Br 3 / 77. BD*( 1)Al 1 -Br 2 3.14 0.56 0.038 2. BD ( 1)Al 1 -Br 3 / 79. BD*( 1)Al 1 -Cl 6 1.94 0.67 0.033 2. BD ( 1)Al 1 -Br 3 / 80. BD*( 1)Al 1 -Cl 7 1.94 0.67 0.033 2. BD ( 1)Al 1 -Br 3 / 81. BD*( 1)Br 2 -Al 8 2.28 0.56 0.033 2. BD ( 1)Al 1 -Br 3 / 82. BD*( 1)Br 3 -Al 8 0.69 0.56 0.018 2. BD ( 1)Al 1 -Br 3 / 83. BD*( 1)Cl 4 -Al 8 0.75 0.67 0.020 2. BD ( 1)Al 1 -Br 3 / 84. BD*( 1)Cl 5 -Al 8 0.75 0.67 0.020 3. BD ( 1)Al 1 -Cl 6 / 77. BD*( 1)Al 1 -Br 2 2.19 0.63 0.034 3. BD ( 1)Al 1 -Cl 6 / 78. BD*( 1)Al 1 -Br 3 2.19 0.63 0.034 3. BD ( 1)Al 1 -Cl 6 / 80. BD*( 1)Al 1 -Cl 7 1.79 0.75 0.033 4. BD ( 1)Al 1 -Cl 7 / 77. BD*( 1)Al 1 -Br 2 2.19 0.63 0.034 4. BD ( 1)Al 1 -Cl 7 / 78. BD*( 1)Al 1 -Br 3 2.19 0.63 0.034 4. BD ( 1)Al 1 -Cl 7 / 79. BD*( 1)Al 1 -Cl 6 1.79 0.75 0.033 5. BD ( 1)Br 2 -Al 8 / 35. RY*( 1)Al 1 0.62 1.05 0.023 5. BD ( 1)Br 2 -Al 8 / 40. RY*( 6)Al 1 0.78 0.95 0.025 5. BD ( 1)Br 2 -Al 8 / 77. BD*( 1)Al 1 -Br 2 0.69 0.56 0.018 5. BD ( 1)Br 2 -Al 8 / 78. BD*( 1)Al 1 -Br 3 2.28 0.56 0.033 5. BD ( 1)Br 2 -Al 8 / 79. BD*( 1)Al 1 -Cl 6 0.75 0.67 0.020 5. BD ( 1)Br 2 -Al 8 / 80. BD*( 1)Al 1 -Cl 7 0.75 0.67 0.020 5. BD ( 1)Br 2 -Al 8 / 82. BD*( 1)Br 3 -Al 8 3.14 0.56 0.038 5. BD ( 1)Br 2 -Al 8 / 83. BD*( 1)Cl 4 -Al 8 1.94 0.67 0.033 5. BD ( 1)Br 2 -Al 8 / 84. BD*( 1)Cl 5 -Al 8 1.94 0.67 0.033 6. BD ( 1)Br 3 -Al 8 / 35. RY*( 1)Al 1 0.62 1.05 0.023 6. BD ( 1)Br 3 -Al 8 / 40. RY*( 6)Al 1 0.78 0.95 0.025 6. BD ( 1)Br 3 -Al 8 / 77. BD*( 1)Al 1 -Br 2 2.28 0.56 0.033 6. BD ( 1)Br 3 -Al 8 / 78. BD*( 1)Al 1 -Br 3 0.69 0.56 0.018 6. BD ( 1)Br 3 -Al 8 / 79. BD*( 1)Al 1 -Cl 6 0.75 0.67 0.020 6. BD ( 1)Br 3 -Al 8 / 80. BD*( 1)Al 1 -Cl 7 0.75 0.67 0.020 6. BD ( 1)Br 3 -Al 8 / 81. BD*( 1)Br 2 -Al 8 3.14 0.56 0.038 6. BD ( 1)Br 3 -Al 8 / 83. BD*( 1)Cl 4 -Al 8 1.94 0.67 0.033 6. BD ( 1)Br 3 -Al 8 / 84. BD*( 1)Cl 5 -Al 8 1.94 0.67 0.033 7. BD ( 1)Cl 4 -Al 8 / 81. BD*( 1)Br 2 -Al 8 2.19 0.63 0.034 7. BD ( 1)Cl 4 -Al 8 / 82. BD*( 1)Br 3 -Al 8 2.19 0.63 0.034 7. BD ( 1)Cl 4 -Al 8 / 84. BD*( 1)Cl 5 -Al 8 1.79 0.75 0.033 8. BD ( 1)Cl 5 -Al 8 / 81. BD*( 1)Br 2 -Al 8 2.19 0.63 0.034 8. BD ( 1)Cl 5 -Al 8 / 82. BD*( 1)Br 3 -Al 8 2.19 0.63 0.034 8. BD ( 1)Cl 5 -Al 8 / 83. BD*( 1)Cl 4 -Al 8 1.79 0.75 0.033 10. CR ( 2)Al 1 / 81. BD*( 1)Br 2 -Al 8 0.70 4.88 0.054 10. CR ( 2)Al 1 / 82. BD*( 1)Br 3 -Al 8 0.70 4.88 0.054 15. CR ( 2)Al 8 / 77. BD*( 1)Al 1 -Br 2 0.70 4.88 0.054 15. CR ( 2)Al 8 / 78. BD*( 1)Al 1 -Br 3 0.70 4.88 0.054 19. LP ( 1)Br 2 / 36. RY*( 2)Al 1 1.69 1.05 0.038 19. LP ( 1)Br 2 / 44. RY*( 1)Br 2 1.06 13.45 0.107 19. LP ( 1)Br 2 / 47. RY*( 4)Br 2 0.97 7.42 0.076 19. LP ( 1)Br 2 / 69. RY*( 2)Al 8 1.69 1.05 0.038 20. LP ( 2)Br 2 / 37. RY*( 3)Al 1 1.04 0.93 0.028 20. LP ( 2)Br 2 / 52. RY*( 1)Cl 4 0.60 7.56 0.061 20. LP ( 2)Br 2 / 56. RY*( 1)Cl 5 0.60 7.56 0.061 20. LP ( 2)Br 2 / 60. RY*( 1)Cl 6 0.60 7.56 0.061 20. LP ( 2)Br 2 / 64. RY*( 1)Cl 7 0.60 7.56 0.061 20. LP ( 2)Br 2 / 70. RY*( 3)Al 8 1.04 0.93 0.028 20. LP ( 2)Br 2 / 79. BD*( 1)Al 1 -Cl 6 3.81 0.48 0.039 20. LP ( 2)Br 2 / 80. BD*( 1)Al 1 -Cl 7 3.81 0.48 0.039 20. LP ( 2)Br 2 / 83. BD*( 1)Cl 4 -Al 8 3.81 0.48 0.039 20. LP ( 2)Br 2 / 84. BD*( 1)Cl 5 -Al 8 3.81 0.48 0.039 21. LP ( 1)Br 3 / 36. RY*( 2)Al 1 1.69 1.05 0.038 21. LP ( 1)Br 3 / 48. RY*( 1)Br 3 1.06 13.45 0.107 21. LP ( 1)Br 3 / 51. RY*( 4)Br 3 0.97 7.42 0.076 21. LP ( 1)Br 3 / 69. RY*( 2)Al 8 1.69 1.05 0.038 22. LP ( 2)Br 3 / 37. RY*( 3)Al 1 1.04 0.93 0.028 22. LP ( 2)Br 3 / 52. RY*( 1)Cl 4 0.60 7.56 0.061 22. LP ( 2)Br 3 / 56. RY*( 1)Cl 5 0.60 7.56 0.061 22. LP ( 2)Br 3 / 60. RY*( 1)Cl 6 0.60 7.56 0.061 22. LP ( 2)Br 3 / 64. RY*( 1)Cl 7 0.60 7.56 0.061 22. LP ( 2)Br 3 / 70. RY*( 3)Al 8 1.04 0.93 0.028 22. LP ( 2)Br 3 / 79. BD*( 1)Al 1 -Cl 6 3.81 0.48 0.039 22. LP ( 2)Br 3 / 80. BD*( 1)Al 1 -Cl 7 3.81 0.48 0.039 22. LP ( 2)Br 3 / 83. BD*( 1)Cl 4 -Al 8 3.81 0.48 0.039 22. LP ( 2)Br 3 / 84. BD*( 1)Cl 5 -Al 8 3.81 0.48 0.039 23. LP ( 1)Cl 4 / 52. RY*( 1)Cl 4 0.80 7.82 0.071 23. LP ( 1)Cl 4 / 55. RY*( 4)Cl 4 0.54 2.62 0.034 23. LP ( 1)Cl 4 / 68. RY*( 1)Al 8 0.56 1.13 0.022 23. LP ( 1)Cl 4 / 70. RY*( 3)Al 8 1.85 1.20 0.042 23. LP ( 1)Cl 4 / 72. RY*( 5)Al 8 0.65 0.89 0.021 23. LP ( 1)Cl 4 / 84. BD*( 1)Cl 5 -Al 8 1.04 0.75 0.025 24. LP ( 2)Cl 4 / 56. RY*( 1)Cl 5 0.86 7.53 0.073 24. LP ( 2)Cl 4 / 59. RY*( 4)Cl 5 0.58 2.33 0.033 24. LP ( 2)Cl 4 / 68. RY*( 1)Al 8 3.28 0.84 0.047 24. LP ( 2)Cl 4 / 70. RY*( 3)Al 8 1.09 0.91 0.028 24. LP ( 2)Cl 4 / 81. BD*( 1)Br 2 -Al 8 3.30 0.34 0.031 24. LP ( 2)Cl 4 / 82. BD*( 1)Br 3 -Al 8 3.29 0.34 0.031 24. LP ( 2)Cl 4 / 84. BD*( 1)Cl 5 -Al 8 8.21 0.46 0.055 25. LP ( 3)Cl 4 / 69. RY*( 2)Al 8 2.16 0.79 0.037 25. LP ( 3)Cl 4 / 71. RY*( 4)Al 8 1.85 0.75 0.034 25. LP ( 3)Cl 4 / 81. BD*( 1)Br 2 -Al 8 6.84 0.35 0.044 25. LP ( 3)Cl 4 / 82. BD*( 1)Br 3 -Al 8 6.85 0.35 0.044 26. LP ( 1)Cl 5 / 56. RY*( 1)Cl 5 0.80 7.82 0.071 26. LP ( 1)Cl 5 / 59. RY*( 4)Cl 5 0.54 2.62 0.034 26. LP ( 1)Cl 5 / 68. RY*( 1)Al 8 0.56 1.13 0.022 26. LP ( 1)Cl 5 / 70. RY*( 3)Al 8 1.85 1.20 0.042 26. LP ( 1)Cl 5 / 72. RY*( 5)Al 8 0.65 0.89 0.021 26. LP ( 1)Cl 5 / 83. BD*( 1)Cl 4 -Al 8 1.04 0.75 0.025 27. LP ( 2)Cl 5 / 52. RY*( 1)Cl 4 0.86 7.53 0.073 27. LP ( 2)Cl 5 / 55. RY*( 4)Cl 4 0.58 2.33 0.033 27. LP ( 2)Cl 5 / 68. RY*( 1)Al 8 3.28 0.84 0.047 27. LP ( 2)Cl 5 / 70. RY*( 3)Al 8 1.09 0.91 0.028 27. LP ( 2)Cl 5 / 81. BD*( 1)Br 2 -Al 8 3.29 0.34 0.031 27. LP ( 2)Cl 5 / 82. BD*( 1)Br 3 -Al 8 3.30 0.34 0.031 27. LP ( 2)Cl 5 / 83. BD*( 1)Cl 4 -Al 8 8.21 0.46 0.055 28. LP ( 3)Cl 5 / 69. RY*( 2)Al 8 2.16 0.79 0.037 28. LP ( 3)Cl 5 / 71. RY*( 4)Al 8 1.85 0.75 0.034 28. LP ( 3)Cl 5 / 81. BD*( 1)Br 2 -Al 8 6.85 0.35 0.044 28. LP ( 3)Cl 5 / 82. BD*( 1)Br 3 -Al 8 6.84 0.35 0.044 29. LP ( 1)Cl 6 / 35. RY*( 1)Al 1 0.56 1.13 0.022 29. LP ( 1)Cl 6 / 37. RY*( 3)Al 1 1.85 1.20 0.042 29. LP ( 1)Cl 6 / 39. RY*( 5)Al 1 0.65 0.89 0.021 29. LP ( 1)Cl 6 / 60. RY*( 1)Cl 6 0.80 7.82 0.071 29. LP ( 1)Cl 6 / 63. RY*( 4)Cl 6 0.54 2.62 0.034 29. LP ( 1)Cl 6 / 80. BD*( 1)Al 1 -Cl 7 1.04 0.75 0.025 30. LP ( 2)Cl 6 / 35. RY*( 1)Al 1 3.28 0.84 0.047 30. LP ( 2)Cl 6 / 37. RY*( 3)Al 1 1.09 0.91 0.028 30. LP ( 2)Cl 6 / 64. RY*( 1)Cl 7 0.86 7.53 0.073 30. LP ( 2)Cl 6 / 67. RY*( 4)Cl 7 0.58 2.33 0.033 30. LP ( 2)Cl 6 / 77. BD*( 1)Al 1 -Br 2 3.28 0.34 0.031 30. LP ( 2)Cl 6 / 78. BD*( 1)Al 1 -Br 3 3.31 0.34 0.031 30. LP ( 2)Cl 6 / 80. BD*( 1)Al 1 -Cl 7 8.21 0.46 0.055 31. LP ( 3)Cl 6 / 36. RY*( 2)Al 1 2.16 0.79 0.037 31. LP ( 3)Cl 6 / 38. RY*( 4)Al 1 1.85 0.75 0.034 31. LP ( 3)Cl 6 / 77. BD*( 1)Al 1 -Br 2 6.86 0.35 0.044 31. LP ( 3)Cl 6 / 78. BD*( 1)Al 1 -Br 3 6.83 0.35 0.044 32. LP ( 1)Cl 7 / 35. RY*( 1)Al 1 0.56 1.13 0.022 32. LP ( 1)Cl 7 / 37. RY*( 3)Al 1 1.85 1.20 0.042 32. LP ( 1)Cl 7 / 39. RY*( 5)Al 1 0.65 0.89 0.021 32. LP ( 1)Cl 7 / 64. RY*( 1)Cl 7 0.80 7.82 0.071 32. LP ( 1)Cl 7 / 67. RY*( 4)Cl 7 0.54 2.62 0.034 32. LP ( 1)Cl 7 / 79. BD*( 1)Al 1 -Cl 6 1.04 0.75 0.025 33. LP ( 2)Cl 7 / 35. RY*( 1)Al 1 3.28 0.84 0.047 33. LP ( 2)Cl 7 / 37. RY*( 3)Al 1 1.09 0.91 0.028 33. LP ( 2)Cl 7 / 60. RY*( 1)Cl 6 0.86 7.53 0.073 33. LP ( 2)Cl 7 / 63. RY*( 4)Cl 6 0.58 2.33 0.033 33. LP ( 2)Cl 7 / 77. BD*( 1)Al 1 -Br 2 3.31 0.34 0.031 33. LP ( 2)Cl 7 / 78. BD*( 1)Al 1 -Br 3 3.28 0.34 0.031 33. LP ( 2)Cl 7 / 79. BD*( 1)Al 1 -Cl 6 8.21 0.46 0.055 34. LP ( 3)Cl 7 / 36. RY*( 2)Al 1 2.16 0.79 0.037 34. LP ( 3)Cl 7 / 38. RY*( 4)Al 1 1.85 0.75 0.034 34. LP ( 3)Cl 7 / 77. BD*( 1)Al 1 -Br 2 6.83 0.35 0.044 34. LP ( 3)Cl 7 / 78. BD*( 1)Al 1 -Br 3 6.86 0.35 0.044 77. BD*( 1)Al 1 -Br 2 / 36. RY*( 2)Al 1 1.03 0.44 0.066 77. BD*( 1)Al 1 -Br 2 / 44. RY*( 1)Br 2 1.06 12.85 0.394 77. BD*( 1)Al 1 -Br 2 / 47. RY*( 4)Br 2 0.79 6.82 0.248 77. BD*( 1)Al 1 -Br 2 / 79. BD*( 1)Al 1 -Cl 6 1.72 0.11 0.037 77. BD*( 1)Al 1 -Br 2 / 80. BD*( 1)Al 1 -Cl 7 1.72 0.11 0.037 78. BD*( 1)Al 1 -Br 3 / 36. RY*( 2)Al 1 1.03 0.44 0.066 78. BD*( 1)Al 1 -Br 3 / 48. RY*( 1)Br 3 1.06 12.85 0.394 78. BD*( 1)Al 1 -Br 3 / 51. RY*( 4)Br 3 0.79 6.81 0.248 78. BD*( 1)Al 1 -Br 3 / 79. BD*( 1)Al 1 -Cl 6 1.72 0.11 0.037 78. BD*( 1)Al 1 -Br 3 / 80. BD*( 1)Al 1 -Cl 7 1.72 0.11 0.037 81. BD*( 1)Br 2 -Al 8 / 44. RY*( 1)Br 2 1.06 12.85 0.394 81. BD*( 1)Br 2 -Al 8 / 47. RY*( 4)Br 2 0.79 6.82 0.248 81. BD*( 1)Br 2 -Al 8 / 69. RY*( 2)Al 8 1.03 0.44 0.066 81. BD*( 1)Br 2 -Al 8 / 83. BD*( 1)Cl 4 -Al 8 1.72 0.11 0.037 81. BD*( 1)Br 2 -Al 8 / 84. BD*( 1)Cl 5 -Al 8 1.72 0.11 0.037 82. BD*( 1)Br 3 -Al 8 / 48. RY*( 1)Br 3 1.06 12.85 0.394 82. BD*( 1)Br 3 -Al 8 / 51. RY*( 4)Br 3 0.79 6.81 0.248 82. BD*( 1)Br 3 -Al 8 / 69. RY*( 2)Al 8 1.03 0.44 0.066 82. BD*( 1)Br 3 -Al 8 / 83. BD*( 1)Cl 4 -Al 8 1.72 0.11 0.037 82. BD*( 1)Br 3 -Al 8 / 84. BD*( 1)Cl 5 -Al 8 1.72 0.11 0.037 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Al2Cl4Br2) 1. BD ( 1)Al 1 -Br 2 1.96115 -0.55616 78(g),82(v),80(g),79(g) 73(v),83(v),84(v),81(g) 68(v) 2. BD ( 1)Al 1 -Br 3 1.96115 -0.55617 77(g),81(v),79(g),80(g) 73(v),83(v),84(v),82(g) 68(v) 3. BD ( 1)Al 1 -Cl 6 1.97555 -0.63018 78(g),77(g),80(g) 4. BD ( 1)Al 1 -Cl 7 1.97555 -0.63018 77(g),78(g),79(g) 5. BD ( 1)Br 2 -Al 8 1.96115 -0.55614 82(g),78(v),83(g),84(g) 40(v),79(v),80(v),77(g) 35(v) 6. BD ( 1)Br 3 -Al 8 1.96115 -0.55615 81(g),77(v),84(g),83(g) 40(v),79(v),80(v),78(g) 35(v) 7. BD ( 1)Cl 4 -Al 8 1.97555 -0.63023 81(g),82(g),84(g) 8. BD ( 1)Cl 5 -Al 8 1.97555 -0.63012 81(g),82(g),83(g) 9. CR ( 1)Al 1 2.00000 -55.51065 10. CR ( 2)Al 1 1.99961 -4.87377 81(v),82(v) 11. CR ( 3)Al 1 1.99994 -2.80546 12. CR ( 4)Al 1 1.99997 -2.80247 13. CR ( 5)Al 1 1.99992 -2.80701 14. CR ( 1)Al 8 2.00000 -55.51067 15. CR ( 2)Al 8 1.99961 -4.87378 77(v),78(v) 16. CR ( 3)Al 8 1.99994 -2.80547 17. CR ( 4)Al 8 1.99997 -2.80248 18. CR ( 5)Al 8 1.99992 -2.80703 19. LP ( 1)Br 2 1.97758 -0.60220 69(v),36(v),44(g),47(g) 20. LP ( 2)Br 2 1.94211 -0.36486 80(v),84(v),79(v),83(v) 37(v),70(v),60(r),52(r) 56(r),64(r) 21. LP ( 1)Br 3 1.97758 -0.60220 36(v),69(v),48(g),51(g) 22. LP ( 2)Br 3 1.94211 -0.36487 80(v),84(v),79(v),83(v) 70(v),37(v),52(r),64(r) 56(r),60(r) 23. LP ( 1)Cl 4 1.98031 -0.63059 70(v),84(v),52(g),72(v) 68(v),55(g) 24. LP ( 2)Cl 4 1.92419 -0.34008 84(v),81(v),82(v),68(v) 70(v),56(r),59(r) 25. LP ( 3)Cl 4 1.91882 -0.34195 82(v),81(v),69(v),71(v) 26. LP ( 1)Cl 5 1.98031 -0.63062 70(v),83(v),56(g),72(v) 68(v),59(g) 27. LP ( 2)Cl 5 1.92421 -0.34006 83(v),82(v),81(v),68(v) 70(v),52(r),55(r) 28. LP ( 3)Cl 5 1.91884 -0.34192 81(v),82(v),69(v),71(v) 29. LP ( 1)Cl 6 1.98031 -0.63058 37(v),80(v),60(g),39(v) 35(v),63(g) 30. LP ( 2)Cl 6 1.92420 -0.34006 80(v),78(v),77(v),35(v) 37(v),64(r),67(r) 31. LP ( 3)Cl 6 1.91883 -0.34193 77(v),78(v),36(v),38(v) 32. LP ( 1)Cl 7 1.98031 -0.63059 37(v),79(v),64(g),39(v) 35(v),67(g) 33. LP ( 2)Cl 7 1.92420 -0.34007 79(v),77(v),78(v),35(v) 37(v),60(r),63(r) 34. LP ( 3)Cl 7 1.91882 -0.34193 78(v),77(v),36(v),38(v) 35. RY*( 1)Al 1 0.02848 0.49774 36. RY*( 2)Al 1 0.02679 0.44892 37. RY*( 3)Al 1 0.02257 0.56654 38. RY*( 4)Al 1 0.00959 0.40806 39. RY*( 5)Al 1 0.00444 0.25446 40. RY*( 6)Al 1 0.00397 0.39526 41. RY*( 7)Al 1 0.00267 0.23962 42. RY*( 8)Al 1 0.00214 0.27445 43. RY*( 9)Al 1 0.00101 0.27091 44. RY*( 1)Br 2 0.00029 12.84960 45. RY*( 2)Br 2 0.00025 0.56251 46. RY*( 3)Br 2 0.00015 0.70402 47. RY*( 4)Br 2 0.00001 6.82034 48. RY*( 1)Br 3 0.00029 12.85088 49. RY*( 2)Br 3 0.00025 0.56253 50. RY*( 3)Br 3 0.00015 0.70402 51. RY*( 4)Br 3 0.00001 6.81904 52. RY*( 1)Cl 4 0.00026 7.19436 53. RY*( 2)Cl 4 0.00012 0.73220 54. RY*( 3)Cl 4 0.00007 0.77632 55. RY*( 4)Cl 4 0.00005 1.98585 56. RY*( 1)Cl 5 0.00026 7.19282 57. RY*( 2)Cl 5 0.00012 0.73222 58. RY*( 3)Cl 5 0.00007 0.77634 59. RY*( 4)Cl 5 0.00005 1.98686 60. RY*( 1)Cl 6 0.00026 7.19316 61. RY*( 2)Cl 6 0.00012 0.73222 62. RY*( 3)Cl 6 0.00007 0.77631 63. RY*( 4)Cl 6 0.00005 1.98685 64. RY*( 1)Cl 7 0.00026 7.19331 65. RY*( 2)Cl 7 0.00012 0.73222 66. RY*( 3)Cl 7 0.00007 0.77631 67. RY*( 4)Cl 7 0.00005 1.98667 68. RY*( 1)Al 8 0.02848 0.49776 69. RY*( 2)Al 8 0.02679 0.44891 70. RY*( 3)Al 8 0.02257 0.56652 71. RY*( 4)Al 8 0.00959 0.40806 72. RY*( 5)Al 8 0.00444 0.25446 73. RY*( 6)Al 8 0.00397 0.39524 74. RY*( 7)Al 8 0.00267 0.23961 75. RY*( 8)Al 8 0.00214 0.27446 76. RY*( 9)Al 8 0.00101 0.27090 77. BD*( 1)Al 1 -Br 2 0.13933 0.00452 78(g),82(v),81(g),44(g) 79(g),80(g),36(g),47(g) 78. BD*( 1)Al 1 -Br 3 0.13933 0.00452 77(g),81(v),82(g),48(g) 80(g),79(g),36(g),51(g) 79. BD*( 1)Al 1 -Cl 6 0.08939 0.11832 80. BD*( 1)Al 1 -Cl 7 0.08939 0.11832 81. BD*( 1)Br 2 -Al 8 0.13934 0.00450 82(g),78(v),77(g),44(g) 84(g),83(g),69(g),47(g) 82. BD*( 1)Br 3 -Al 8 0.13933 0.00450 81(g),77(v),78(g),48(g) 84(g),83(g),69(g),51(g) 83. BD*( 1)Cl 4 -Al 8 0.08938 0.11835 84. BD*( 1)Cl 5 -Al 8 0.08939 0.11825 ------------------------------- Total Lewis 162.87844 ( 99.3161%) Valence non-Lewis 0.91487 ( 0.5578%) Rydberg non-Lewis 0.20669 ( 0.1260%) ------------------------------- Total unit 1 164.00000 (100.0000%) Charge unit 1 0.00000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 595 LenP2D= 2220. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.005335470 0.000003491 -0.000002686 2 35 0.000003811 -0.000014786 -0.009933059 3 35 0.000006178 0.000010569 0.009936240 4 17 0.001488145 0.002909732 -0.000001301 5 17 0.001453418 -0.002853944 0.000005022 6 17 -0.001472282 0.002889657 -0.000007511 7 17 -0.001471150 -0.002891655 0.000008006 8 13 0.005327350 -0.000053064 -0.000004711 ------------------------------------------------------------------- Cartesian Forces: Max 0.009936240 RMS 0.003513237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006451477 RMS 0.002501732 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.08029 0.08030 0.09399 0.09459 Eigenvalues --- 0.09682 0.14019 0.14019 0.14020 0.14020 Eigenvalues --- 0.15870 0.16312 0.17296 0.25000 0.25322 Eigenvalues --- 0.25331 0.25332 0.25338 RFO step: Lambda=-2.19782851D-03 EMin= 2.30000026D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02648375 RMS(Int)= 0.00002408 Iteration 2 RMS(Cart)= 0.00005526 RMS(Int)= 0.00000058 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.60850 0.00645 0.00000 0.07817 0.07817 4.68667 R2 4.60850 0.00645 0.00000 0.07820 0.07820 4.68670 R3 3.96674 0.00324 0.00000 0.01268 0.01268 3.97942 R4 3.96673 0.00324 0.00000 0.01268 0.01268 3.97941 R5 4.60862 0.00644 0.00000 0.07812 0.07812 4.68675 R6 4.60859 0.00644 0.00000 0.07812 0.07812 4.68670 R7 3.96657 0.00326 0.00000 0.01277 0.01277 3.97935 R8 3.96696 0.00320 0.00000 0.01252 0.01252 3.97948 A1 1.60588 0.00097 0.00000 0.00389 0.00389 1.60977 A2 1.92424 -0.00029 0.00000 -0.00114 -0.00114 1.92310 A3 1.92402 -0.00029 0.00000 -0.00108 -0.00108 1.92294 A4 1.92396 -0.00028 0.00000 -0.00107 -0.00107 1.92289 A5 1.92430 -0.00030 0.00000 -0.00117 -0.00117 1.92313 A6 2.09862 0.00033 0.00000 0.00115 0.00115 2.09977 A7 1.53573 -0.00097 0.00000 -0.00391 -0.00391 1.53183 A8 1.53574 -0.00097 0.00000 -0.00391 -0.00391 1.53183 A9 1.60583 0.00097 0.00000 0.00392 0.00392 1.60975 A10 1.92399 -0.00028 0.00000 -0.00105 -0.00105 1.92294 A11 1.92412 -0.00029 0.00000 -0.00111 -0.00111 1.92301 A12 1.92418 -0.00029 0.00000 -0.00113 -0.00113 1.92305 A13 1.92409 -0.00029 0.00000 -0.00112 -0.00112 1.92297 A14 2.09875 0.00032 0.00000 0.00111 0.00111 2.09986 D1 0.00011 0.00000 0.00000 -0.00005 -0.00005 0.00005 D2 1.96268 0.00004 0.00000 0.00018 0.00018 1.96287 D3 -1.96279 -0.00003 0.00000 -0.00019 -0.00019 -1.96298 D4 -0.00011 0.00000 0.00000 0.00005 0.00005 -0.00005 D5 -1.96293 -0.00003 0.00000 -0.00012 -0.00012 -1.96305 D6 1.96254 0.00004 0.00000 0.00027 0.00027 1.96281 D7 -0.00011 0.00000 0.00000 0.00005 0.00005 -0.00005 D8 -1.96285 -0.00003 0.00000 -0.00015 -0.00015 -1.96300 D9 1.96257 0.00003 0.00000 0.00025 0.00025 1.96281 D10 0.00011 0.00000 0.00000 -0.00005 -0.00005 0.00005 D11 1.96269 0.00004 0.00000 0.00021 0.00021 1.96290 D12 -1.96259 -0.00003 0.00000 -0.00026 -0.00026 -1.96285 Item Value Threshold Converged? Maximum Force 0.006451 0.000450 NO RMS Force 0.002502 0.000300 NO Maximum Displacement 0.062601 0.001800 NO RMS Displacement 0.026459 0.001200 NO Predicted change in Energy=-1.126548D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.719170 -0.000077 -0.000028 2 35 0 0.000035 -0.002662 -1.787521 3 35 0 -0.000014 0.002744 1.787527 4 17 0 2.767156 1.826532 -0.002850 5 17 0 2.767135 -1.826581 0.002876 6 17 0 -2.767248 1.826394 -0.002521 7 17 0 -2.767099 -1.826626 0.002452 8 13 0 1.719222 0.000023 0.000043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Br 2.480081 0.000000 3 Br 2.480093 3.575052 0.000000 4 Cl 4.843927 3.766690 3.766813 0.000000 5 Cl 4.843868 3.766834 3.766766 3.653117 0.000000 6 Cl 2.105818 3.766898 3.766637 5.534404 6.631263 7 Cl 2.105812 3.766680 3.766942 6.631257 5.534234 8 Al 3.438392 2.480120 2.480097 2.105779 2.105852 6 7 8 6 Cl 0.000000 7 Cl 3.653023 0.000000 8 Al 4.843970 4.843937 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.719173 0.000029 -0.000013 2 35 0 -0.000018 0.006029 -1.787511 3 35 0 0.000003 -0.006144 1.787521 4 17 0 -2.767187 -1.826488 -0.006327 5 17 0 -2.767099 1.826607 0.006313 6 17 0 2.767217 -1.826453 -0.005954 7 17 0 2.767136 1.826551 0.005933 8 13 0 -1.719219 -0.000007 0.000031 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5204812 0.2977719 0.2913061 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 86 symmetry adapted cartesian basis functions of A symmetry. There are 84 symmetry adapted basis functions of A symmetry. 84 basis functions, 176 primitive gaussians, 86 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 328.6223572296 Hartrees. Warning! Br atom 2 may be hypervalent but has no d functions. Warning! Br atom 3 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 595 LenP2D= 2208. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 84 RedAO= T EigKep= 8.45D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fmj17\Desktop\3rd year lab\fmj_lewis_freq_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000945 0.000005 0.000009 Ang= -0.11 deg. ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7322829. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -571.432800318 A.U. after 10 cycles NFock= 10 Conv=0.15D-08 -V/T= 2.1099 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 595 LenP2D= 2208. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000846893 0.000002722 -0.000000445 2 35 0.000001222 0.000000318 -0.000298799 3 35 0.000001267 -0.000002328 0.000300104 4 17 -0.000084976 0.000672466 0.000000619 5 17 -0.000096298 -0.000653381 0.000000849 6 17 0.000091871 0.000664767 -0.000003577 7 17 0.000092266 -0.000666104 0.000003736 8 13 0.000841541 -0.000018460 -0.000002488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000846893 RMS 0.000376570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000782238 RMS 0.000362278 Search for a local minimum. Step number 2 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.14D-03 DEPred=-1.13D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.59D-01 DXNew= 5.0454D-01 4.7573D-01 Trust test= 1.01D+00 RLast= 1.59D-01 DXMaxT set to 4.76D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.07758 0.08030 0.09348 0.09429 Eigenvalues --- 0.09645 0.14068 0.14068 0.14069 0.14069 Eigenvalues --- 0.16127 0.16276 0.17271 0.24829 0.25041 Eigenvalues --- 0.25325 0.25331 0.25336 RFO step: Lambda=-2.30703285D-05 EMin= 2.30000007D-03 Quartic linear search produced a step of 0.06914. Iteration 1 RMS(Cart)= 0.00303892 RMS(Int)= 0.00000530 Iteration 2 RMS(Cart)= 0.00000430 RMS(Int)= 0.00000162 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.68667 0.00034 0.00540 0.00023 0.00564 4.69231 R2 4.68670 0.00034 0.00541 0.00023 0.00564 4.69234 R3 3.97942 0.00053 0.00088 0.00151 0.00239 3.98181 R4 3.97941 0.00053 0.00088 0.00152 0.00240 3.98180 R5 4.68675 0.00034 0.00540 0.00021 0.00561 4.69236 R6 4.68670 0.00034 0.00540 0.00022 0.00562 4.69233 R7 3.97935 0.00054 0.00088 0.00155 0.00243 3.98178 R8 3.97948 0.00052 0.00087 0.00147 0.00234 3.98182 A1 1.60977 -0.00027 0.00027 -0.00207 -0.00181 1.60796 A2 1.92310 -0.00020 -0.00008 -0.00129 -0.00137 1.92174 A3 1.92294 -0.00020 -0.00007 -0.00124 -0.00132 1.92162 A4 1.92289 -0.00019 -0.00007 -0.00123 -0.00131 1.92159 A5 1.92313 -0.00020 -0.00008 -0.00130 -0.00138 1.92175 A6 2.09977 0.00078 0.00008 0.00519 0.00527 2.10504 A7 1.53183 0.00027 -0.00027 0.00207 0.00180 1.53363 A8 1.53183 0.00027 -0.00027 0.00207 0.00180 1.53363 A9 1.60975 -0.00027 0.00027 -0.00207 -0.00180 1.60796 A10 1.92294 -0.00019 -0.00007 -0.00124 -0.00131 1.92163 A11 1.92301 -0.00020 -0.00008 -0.00126 -0.00134 1.92167 A12 1.92305 -0.00020 -0.00008 -0.00127 -0.00135 1.92170 A13 1.92297 -0.00020 -0.00008 -0.00126 -0.00134 1.92163 A14 2.09986 0.00078 0.00008 0.00516 0.00524 2.10509 D1 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D2 1.96287 -0.00036 0.00001 -0.00249 -0.00248 1.96039 D3 -1.96298 0.00037 -0.00001 0.00246 0.00244 -1.96054 D4 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D5 -1.96305 0.00037 -0.00001 0.00254 0.00253 -1.96052 D6 1.96281 -0.00036 0.00002 -0.00241 -0.00239 1.96042 D7 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D8 -1.96300 0.00037 -0.00001 0.00252 0.00251 -1.96049 D9 1.96281 -0.00036 0.00002 -0.00241 -0.00239 1.96042 D10 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D11 1.96290 -0.00036 0.00001 -0.00249 -0.00248 1.96042 D12 -1.96285 0.00036 -0.00002 0.00242 0.00240 -1.96045 Item Value Threshold Converged? Maximum Force 0.000782 0.000450 NO RMS Force 0.000362 0.000300 NO Maximum Displacement 0.007342 0.001800 NO RMS Displacement 0.003038 0.001200 NO Predicted change in Energy=-1.558246D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.722856 -0.000076 -0.000030 2 35 0 0.000031 -0.002715 -1.788120 3 35 0 -0.000011 0.002657 1.788118 4 17 0 2.766621 1.830409 -0.002800 5 17 0 2.766687 -1.830371 0.002842 6 17 0 -2.766691 1.830279 -0.002589 7 17 0 -2.766654 -1.830448 0.002525 8 13 0 1.722890 0.000013 0.000032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Br 2.483065 0.000000 3 Br 2.483078 3.576243 0.000000 4 Cl 4.848308 3.768519 3.768596 0.000000 5 Cl 4.848297 3.768589 3.768530 3.660784 0.000000 6 Cl 2.107083 3.768652 3.768468 5.533312 6.634656 7 Cl 2.107079 3.768496 3.768678 6.634684 5.533341 8 Al 3.445746 2.483090 2.483072 2.107067 2.107089 6 7 8 6 Cl 0.000000 7 Cl 3.660731 0.000000 8 Al 4.848321 4.848360 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.722859 0.000005 -0.000010 2 35 0 -0.000009 0.003374 -1.788117 3 35 0 -0.000004 -0.003378 1.788120 4 17 0 -2.766660 -1.830375 -0.003532 5 17 0 -2.766642 1.830403 0.003523 6 17 0 2.766652 -1.830373 -0.003264 7 17 0 2.766699 1.830352 0.003262 8 13 0 -1.722887 -0.000004 0.000016 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5192502 0.2973750 0.2911995 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 86 symmetry adapted cartesian basis functions of A symmetry. There are 84 symmetry adapted basis functions of A symmetry. 84 basis functions, 176 primitive gaussians, 86 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 328.3220956389 Hartrees. Warning! Br atom 2 may be hypervalent but has no d functions. Warning! Br atom 3 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 595 LenP2D= 2208. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 84 RedAO= T EigKep= 8.51D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fmj17\Desktop\3rd year lab\fmj_lewis_freq_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000755 0.000001 0.000002 Ang= 0.09 deg. Keep R1 ints in memory in canonical form, NReq=7322829. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. DSYEVD-2 returned Info= 3739 IAlg= 4 N= 84 NDim= 84 NE2= 9510501 trying DSYEV. SCF Done: E(RB3LYP) = -571.432822370 A.U. after 7 cycles NFock= 7 Conv=0.76D-08 -V/T= 2.1100 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 595 LenP2D= 2208. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000475901 0.000001601 0.000000270 2 35 0.000000628 0.000001105 0.000103284 3 35 0.000000144 -0.000001657 -0.000102753 4 17 -0.000194578 0.000173659 0.000000698 5 17 -0.000197622 -0.000167964 -0.000000079 6 17 0.000197437 0.000171052 -0.000002192 7 17 0.000197663 -0.000171897 0.000002120 8 13 0.000472229 -0.000005898 -0.000001348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475901 RMS 0.000175939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000489414 RMS 0.000178386 Search for a local minimum. Step number 3 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.21D-05 DEPred=-1.56D-05 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 1.67D-02 DXNew= 8.0008D-01 5.0221D-02 Trust test= 1.42D+00 RLast= 1.67D-02 DXMaxT set to 4.76D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.06324 0.08030 0.09349 0.09423 Eigenvalues --- 0.09689 0.11756 0.14034 0.14034 0.14034 Eigenvalues --- 0.14034 0.16319 0.17293 0.24931 0.25325 Eigenvalues --- 0.25331 0.25336 0.26623 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.64088608D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.60390 -0.60390 Iteration 1 RMS(Cart)= 0.00299303 RMS(Int)= 0.00000616 Iteration 2 RMS(Cart)= 0.00000508 RMS(Int)= 0.00000274 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000274 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.69231 -0.00001 0.00341 -0.00161 0.00180 4.69411 R2 4.69234 -0.00001 0.00341 -0.00162 0.00179 4.69413 R3 3.98181 0.00005 0.00144 -0.00060 0.00084 3.98265 R4 3.98180 0.00005 0.00145 -0.00060 0.00085 3.98265 R5 4.69236 -0.00001 0.00339 -0.00162 0.00177 4.69413 R6 4.69233 -0.00001 0.00340 -0.00161 0.00179 4.69411 R7 3.98178 0.00005 0.00147 -0.00059 0.00088 3.98266 R8 3.98182 0.00005 0.00141 -0.00059 0.00082 3.98264 A1 1.60796 -0.00013 -0.00109 -0.00059 -0.00168 1.60628 A2 1.92174 -0.00014 -0.00083 -0.00069 -0.00152 1.92021 A3 1.92162 -0.00013 -0.00080 -0.00066 -0.00147 1.92015 A4 1.92159 -0.00013 -0.00079 -0.00066 -0.00145 1.92014 A5 1.92175 -0.00014 -0.00084 -0.00070 -0.00154 1.92021 A6 2.10504 0.00049 0.00318 0.00246 0.00564 2.11068 A7 1.53363 0.00013 0.00109 0.00058 0.00168 1.53531 A8 1.53363 0.00013 0.00109 0.00058 0.00167 1.53531 A9 1.60796 -0.00013 -0.00109 -0.00058 -0.00167 1.60628 A10 1.92163 -0.00013 -0.00079 -0.00067 -0.00147 1.92016 A11 1.92167 -0.00013 -0.00081 -0.00067 -0.00149 1.92018 A12 1.92170 -0.00013 -0.00082 -0.00068 -0.00150 1.92019 A13 1.92163 -0.00013 -0.00081 -0.00067 -0.00148 1.92016 A14 2.10509 0.00049 0.00316 0.00244 0.00560 2.11070 D1 0.00000 0.00000 -0.00003 0.00002 -0.00002 -0.00001 D2 1.96039 -0.00022 -0.00150 -0.00107 -0.00256 1.95783 D3 -1.96054 0.00022 0.00148 0.00114 0.00261 -1.95793 D4 0.00000 0.00000 0.00003 -0.00002 0.00002 0.00001 D5 -1.96052 0.00022 0.00153 0.00110 0.00262 -1.95790 D6 1.96042 -0.00022 -0.00144 -0.00111 -0.00254 1.95788 D7 0.00000 0.00000 0.00003 -0.00002 0.00002 0.00001 D8 -1.96049 0.00022 0.00152 0.00109 0.00260 -1.95788 D9 1.96042 -0.00022 -0.00145 -0.00110 -0.00254 1.95787 D10 0.00000 0.00000 -0.00003 0.00002 -0.00002 -0.00001 D11 1.96042 -0.00022 -0.00150 -0.00108 -0.00257 1.95785 D12 -1.96045 0.00022 0.00145 0.00111 0.00256 -1.95789 Item Value Threshold Converged? Maximum Force 0.000489 0.000450 NO RMS Force 0.000178 0.000300 YES Maximum Displacement 0.006303 0.001800 NO RMS Displacement 0.002992 0.001200 NO Predicted change in Energy=-6.282380D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.725019 -0.000070 -0.000029 2 35 0 0.000026 -0.002715 -1.787359 3 35 0 -0.000012 0.002613 1.787352 4 17 0 2.763844 1.833731 -0.002742 5 17 0 2.763929 -1.833664 0.002797 6 17 0 -2.763901 1.833615 -0.002669 7 17 0 -2.763883 -1.833764 0.002608 8 13 0 1.725034 0.000004 0.000022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Br 2.484016 0.000000 3 Br 2.484026 3.574714 0.000000 4 Cl 4.848993 3.767769 3.767802 0.000000 5 Cl 4.848993 3.767784 3.767748 3.667399 0.000000 6 Cl 2.107530 3.767826 3.767734 5.527745 6.633692 7 Cl 2.107528 3.767746 3.767834 6.633725 5.527812 8 Al 3.450054 2.484027 2.484017 2.107531 2.107522 6 7 8 6 Cl 0.000000 7 Cl 3.667382 0.000000 8 Al 4.848987 4.849030 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.725022 -0.000006 -0.000007 2 35 0 -0.000002 0.001302 -1.787357 3 35 0 -0.000005 -0.001271 1.787356 4 17 0 -2.763884 -1.833703 -0.001357 5 17 0 -2.763883 1.833695 0.001355 6 17 0 2.763861 -1.833716 -0.001222 7 17 0 2.763929 1.833665 0.001228 8 13 0 -1.725031 0.000000 0.000005 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5185743 0.2973830 0.2915652 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 86 symmetry adapted cartesian basis functions of A symmetry. There are 84 symmetry adapted basis functions of A symmetry. 84 basis functions, 176 primitive gaussians, 86 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 328.2346758650 Hartrees. Warning! Br atom 2 may be hypervalent but has no d functions. Warning! Br atom 3 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 595 LenP2D= 2208. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 84 RedAO= T EigKep= 8.52D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fmj17\Desktop\3rd year lab\fmj_lewis_freq_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000580 0.000001 0.000000 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=7322829. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -571.432829825 A.U. after 7 cycles NFock= 7 Conv=0.63D-08 -V/T= 2.1100 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 595 LenP2D= 2208. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000150101 0.000000524 0.000000613 2 35 0.000000172 0.000000839 0.000087200 3 35 -0.000000374 -0.000000590 -0.000087279 4 17 -0.000137706 -0.000081251 0.000000474 5 17 -0.000135983 0.000078866 -0.000000435 6 17 0.000137646 -0.000080495 -0.000000927 7 17 0.000137744 0.000080193 0.000000715 8 13 0.000148604 0.000001914 -0.000000361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000150101 RMS 0.000081891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000154232 RMS 0.000076762 Search for a local minimum. Step number 4 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.45D-06 DEPred=-6.28D-06 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.27D-02 DXNew= 8.0008D-01 3.8052D-02 Trust test= 1.19D+00 RLast= 1.27D-02 DXMaxT set to 4.76D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.05882 0.08030 0.08829 0.09352 Eigenvalues --- 0.09419 0.09734 0.14001 0.14001 0.14001 Eigenvalues --- 0.14001 0.16362 0.17315 0.24778 0.25325 Eigenvalues --- 0.25331 0.25336 0.28050 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.31184955D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.70390 -1.10599 0.40209 Iteration 1 RMS(Cart)= 0.00154823 RMS(Int)= 0.00000101 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.69411 -0.00007 -0.00100 0.00029 -0.00071 4.69340 R2 4.69413 -0.00008 -0.00101 0.00028 -0.00072 4.69341 R3 3.98265 -0.00014 -0.00037 -0.00026 -0.00063 3.98202 R4 3.98265 -0.00014 -0.00037 -0.00026 -0.00063 3.98202 R5 4.69413 -0.00008 -0.00101 0.00029 -0.00073 4.69341 R6 4.69411 -0.00007 -0.00100 0.00029 -0.00072 4.69340 R7 3.98266 -0.00014 -0.00036 -0.00027 -0.00063 3.98203 R8 3.98264 -0.00014 -0.00036 -0.00026 -0.00062 3.98202 A1 1.60628 0.00003 -0.00046 0.00032 -0.00014 1.60615 A2 1.92021 -0.00006 -0.00052 -0.00015 -0.00067 1.91954 A3 1.92015 -0.00005 -0.00050 -0.00014 -0.00064 1.91952 A4 1.92014 -0.00005 -0.00049 -0.00013 -0.00063 1.91951 A5 1.92021 -0.00006 -0.00053 -0.00015 -0.00067 1.91954 A6 2.11068 0.00015 0.00185 0.00026 0.00211 2.11278 A7 1.53531 -0.00003 0.00046 -0.00032 0.00014 1.53545 A8 1.53531 -0.00003 0.00045 -0.00031 0.00014 1.53545 A9 1.60628 0.00003 -0.00045 0.00031 -0.00014 1.60615 A10 1.92016 -0.00006 -0.00050 -0.00014 -0.00064 1.91952 A11 1.92018 -0.00006 -0.00051 -0.00014 -0.00065 1.91953 A12 1.92019 -0.00006 -0.00051 -0.00015 -0.00066 1.91953 A13 1.92016 -0.00005 -0.00050 -0.00014 -0.00064 1.91952 A14 2.11070 0.00015 0.00184 0.00025 0.00209 2.11279 D1 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D2 1.95783 -0.00006 -0.00081 -0.00004 -0.00085 1.95698 D3 -1.95793 0.00006 0.00085 0.00006 0.00091 -1.95702 D4 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 D5 -1.95790 0.00006 0.00083 0.00005 0.00089 -1.95701 D6 1.95788 -0.00006 -0.00083 -0.00005 -0.00088 1.95699 D7 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 D8 -1.95788 0.00006 0.00082 0.00005 0.00088 -1.95701 D9 1.95787 -0.00006 -0.00083 -0.00005 -0.00088 1.95699 D10 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D11 1.95785 -0.00006 -0.00081 -0.00005 -0.00086 1.95699 D12 -1.95789 0.00006 0.00084 0.00005 0.00089 -1.95700 Item Value Threshold Converged? Maximum Force 0.000154 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.004260 0.001800 NO RMS Displacement 0.001548 0.001200 NO Predicted change in Energy=-7.394073D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.724883 -0.000065 -0.000026 2 35 0 0.000023 -0.002686 -1.786964 3 35 0 -0.000016 0.002618 1.786958 4 17 0 2.761628 1.834518 -0.002712 5 17 0 2.761692 -1.834473 0.002766 6 17 0 -2.761688 1.834412 -0.002714 7 17 0 -2.761629 -1.834575 0.002651 8 13 0 1.724890 0.000001 0.000019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Br 2.483638 0.000000 3 Br 2.483644 3.573927 0.000000 4 Cl 4.847111 3.766343 3.766358 0.000000 5 Cl 4.847104 3.766350 3.766335 3.668995 0.000000 6 Cl 2.107196 3.766368 3.766328 5.523316 6.630873 7 Cl 2.107196 3.766332 3.766369 6.630885 5.523321 8 Al 3.449774 2.483643 2.483639 2.107198 2.107193 6 7 8 6 Cl 0.000000 7 Cl 3.668991 0.000000 8 Al 4.847108 4.847116 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.724886 -0.000002 -0.000004 2 35 0 -0.000001 0.000501 -1.786964 3 35 0 -0.000001 -0.000497 1.786963 4 17 0 -2.761662 -1.834496 -0.000529 5 17 0 -2.761653 1.834499 0.000528 6 17 0 2.761653 -1.834501 -0.000470 7 17 0 2.761668 1.834489 0.000473 8 13 0 -1.724888 0.000001 0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5184738 0.2976174 0.2918973 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 86 symmetry adapted cartesian basis functions of A symmetry. There are 84 symmetry adapted basis functions of A symmetry. 84 basis functions, 176 primitive gaussians, 86 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 328.3058398919 Hartrees. Warning! Br atom 2 may be hypervalent but has no d functions. Warning! Br atom 3 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 595 LenP2D= 2208. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 84 RedAO= T EigKep= 8.50D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fmj17\Desktop\3rd year lab\fmj_lewis_freq_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000218 0.000000 -0.000002 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=7322829. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -571.432830889 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.1100 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 595 LenP2D= 2208. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000012660 0.000000137 0.000000367 2 35 0.000000075 0.000000240 -0.000030369 3 35 -0.000000158 -0.000000151 0.000030259 4 17 -0.000026850 -0.000024637 0.000000200 5 17 -0.000026018 0.000023412 -0.000000176 6 17 0.000026640 -0.000024133 -0.000000436 7 17 0.000026674 0.000024065 0.000000295 8 13 0.000012298 0.000001066 -0.000000140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030369 RMS 0.000017425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052640 RMS 0.000023702 Search for a local minimum. Step number 5 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.06D-06 DEPred=-7.39D-07 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 4.70D-03 DXNew= 8.0008D-01 1.4108D-02 Trust test= 1.44D+00 RLast= 4.70D-03 DXMaxT set to 4.76D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.05750 0.08029 0.08114 0.09353 Eigenvalues --- 0.09419 0.09745 0.13995 0.13995 0.13995 Eigenvalues --- 0.13995 0.16373 0.17321 0.23783 0.25325 Eigenvalues --- 0.25331 0.25335 0.25367 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-4.26873534D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.84962 -1.37977 0.81277 -0.28263 Iteration 1 RMS(Cart)= 0.00049358 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.69340 0.00000 0.00004 -0.00007 -0.00004 4.69336 R2 4.69341 0.00000 0.00003 -0.00007 -0.00004 4.69336 R3 3.98202 -0.00003 -0.00031 0.00007 -0.00024 3.98178 R4 3.98202 -0.00003 -0.00031 0.00007 -0.00024 3.98178 R5 4.69341 0.00000 0.00003 -0.00007 -0.00004 4.69336 R6 4.69340 0.00000 0.00004 -0.00007 -0.00004 4.69336 R7 3.98203 -0.00003 -0.00031 0.00007 -0.00024 3.98178 R8 3.98202 -0.00003 -0.00030 0.00007 -0.00023 3.98178 A1 1.60615 0.00005 0.00026 0.00010 0.00036 1.60650 A2 1.91954 -0.00002 -0.00015 -0.00003 -0.00018 1.91936 A3 1.91952 -0.00002 -0.00014 -0.00003 -0.00016 1.91935 A4 1.91951 -0.00002 -0.00013 -0.00003 -0.00016 1.91935 A5 1.91954 -0.00002 -0.00015 -0.00003 -0.00018 1.91936 A6 2.11278 0.00002 0.00029 0.00003 0.00032 2.11311 A7 1.53545 -0.00005 -0.00026 -0.00010 -0.00036 1.53509 A8 1.53545 -0.00005 -0.00026 -0.00010 -0.00036 1.53509 A9 1.60615 0.00005 0.00026 0.00010 0.00036 1.60650 A10 1.91952 -0.00002 -0.00014 -0.00003 -0.00017 1.91935 A11 1.91953 -0.00002 -0.00014 -0.00003 -0.00017 1.91936 A12 1.91953 -0.00002 -0.00014 -0.00003 -0.00017 1.91936 A13 1.91952 -0.00002 -0.00014 -0.00003 -0.00017 1.91935 A14 2.11279 0.00002 0.00029 0.00003 0.00032 2.11311 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 1.95698 0.00000 -0.00006 0.00001 -0.00006 1.95693 D3 -1.95702 0.00000 0.00009 0.00000 0.00008 -1.95693 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.95701 0.00000 0.00008 0.00000 0.00008 -1.95694 D6 1.95699 0.00000 -0.00008 0.00001 -0.00007 1.95693 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -1.95701 0.00000 0.00007 0.00000 0.00007 -1.95693 D9 1.95699 0.00000 -0.00007 0.00001 -0.00007 1.95693 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 1.95699 0.00000 -0.00007 0.00000 -0.00006 1.95693 D12 -1.95700 0.00000 0.00008 -0.00001 0.00007 -1.95693 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.001316 0.001800 YES RMS Displacement 0.000494 0.001200 YES Predicted change in Energy=-3.590082D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.4836 -DE/DX = 0.0 ! ! R2 R(1,3) 2.4836 -DE/DX = 0.0 ! ! R3 R(1,6) 2.1072 -DE/DX = 0.0 ! ! R4 R(1,7) 2.1072 -DE/DX = 0.0 ! ! R5 R(2,8) 2.4836 -DE/DX = 0.0 ! ! R6 R(3,8) 2.4836 -DE/DX = 0.0 ! ! R7 R(4,8) 2.1072 -DE/DX = 0.0 ! ! R8 R(5,8) 2.1072 -DE/DX = 0.0 ! ! A1 A(2,1,3) 92.0253 -DE/DX = 0.0001 ! ! A2 A(2,1,6) 109.9817 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.9802 -DE/DX = 0.0 ! ! A4 A(3,1,6) 109.9797 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.9815 -DE/DX = 0.0 ! ! A6 A(6,1,7) 121.0536 -DE/DX = 0.0 ! ! A7 A(1,2,8) 87.9747 -DE/DX = -0.0001 ! ! A8 A(1,3,8) 87.9746 -DE/DX = -0.0001 ! ! A9 A(2,8,3) 92.0253 -DE/DX = 0.0001 ! ! A10 A(2,8,4) 109.9804 -DE/DX = 0.0 ! ! A11 A(2,8,5) 109.9809 -DE/DX = 0.0 ! ! A12 A(3,8,4) 109.9812 -DE/DX = 0.0 ! ! A13 A(3,8,5) 109.9803 -DE/DX = 0.0 ! ! A14 A(4,8,5) 121.0539 -DE/DX = 0.0 ! ! D1 D(3,1,2,8) -0.0001 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 112.1268 -DE/DX = 0.0 ! ! D3 D(7,1,2,8) -112.1287 -DE/DX = 0.0 ! ! D4 D(2,1,3,8) 0.0001 -DE/DX = 0.0 ! ! D5 D(6,1,3,8) -112.1286 -DE/DX = 0.0 ! ! D6 D(7,1,3,8) 112.1275 -DE/DX = 0.0 ! ! D7 D(1,2,8,3) 0.0001 -DE/DX = 0.0 ! ! D8 D(1,2,8,4) -112.1282 -DE/DX = 0.0 ! ! D9 D(1,2,8,5) 112.1276 -DE/DX = 0.0 ! ! D10 D(1,3,8,2) -0.0001 -DE/DX = 0.0 ! ! D11 D(1,3,8,4) 112.1274 -DE/DX = 0.0 ! ! D12 D(1,3,8,5) -112.128 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.724883 -0.000065 -0.000026 2 35 0 0.000023 -0.002686 -1.786964 3 35 0 -0.000016 0.002618 1.786958 4 17 0 2.761628 1.834518 -0.002712 5 17 0 2.761692 -1.834473 0.002766 6 17 0 -2.761688 1.834412 -0.002714 7 17 0 -2.761629 -1.834575 0.002651 8 13 0 1.724890 0.000001 0.000019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Br 2.483638 0.000000 3 Br 2.483644 3.573927 0.000000 4 Cl 4.847111 3.766343 3.766358 0.000000 5 Cl 4.847104 3.766350 3.766335 3.668995 0.000000 6 Cl 2.107196 3.766368 3.766328 5.523316 6.630873 7 Cl 2.107196 3.766332 3.766369 6.630885 5.523321 8 Al 3.449774 2.483643 2.483639 2.107198 2.107193 6 7 8 6 Cl 0.000000 7 Cl 3.668991 0.000000 8 Al 4.847108 4.847116 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.724886 -0.000002 -0.000004 2 35 0 -0.000001 0.000501 -1.786964 3 35 0 -0.000001 -0.000497 1.786963 4 17 0 -2.761662 -1.834496 -0.000529 5 17 0 -2.761653 1.834499 0.000528 6 17 0 2.761653 -1.834501 -0.000470 7 17 0 2.761668 1.834489 0.000473 8 13 0 -1.724888 0.000001 0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5184738 0.2976174 0.2918973 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -56.16743 -56.16743 -4.25844 -4.25844 -2.81207 Alpha occ. eigenvalues -- -2.81207 -2.81152 -2.81152 -2.80995 -2.80995 Alpha occ. eigenvalues -- -0.86079 -0.84228 -0.83337 -0.83273 -0.83075 Alpha occ. eigenvalues -- -0.83062 -0.49738 -0.48957 -0.43885 -0.42907 Alpha occ. eigenvalues -- -0.42056 -0.40785 -0.40652 -0.38831 -0.37749 Alpha occ. eigenvalues -- -0.37539 -0.36304 -0.36207 -0.35984 -0.35342 Alpha occ. eigenvalues -- -0.35221 -0.34684 -0.34349 -0.34016 Alpha virt. eigenvalues -- -0.07826 -0.07199 -0.03386 0.01401 0.01420 Alpha virt. eigenvalues -- 0.02450 0.02621 0.04400 0.09159 0.11483 Alpha virt. eigenvalues -- 0.14305 0.14544 0.16909 0.17985 0.19295 Alpha virt. eigenvalues -- 0.21616 0.33115 0.36664 0.37955 0.43344 Alpha virt. eigenvalues -- 0.44403 0.44639 0.45138 0.47226 0.48047 Alpha virt. eigenvalues -- 0.48242 0.51756 0.52535 0.56397 0.59037 Alpha virt. eigenvalues -- 0.60479 0.64121 0.68812 0.70569 0.71771 Alpha virt. eigenvalues -- 0.72280 0.72808 0.73459 0.76543 0.77244 Alpha virt. eigenvalues -- 0.79410 0.80537 0.80811 0.90275 7.96774 Alpha virt. eigenvalues -- 8.22417 9.27969 9.31223 19.00867 19.75519 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.338477 0.211837 0.211835 -0.003339 -0.003339 0.429196 2 Br 0.211837 6.795018 -0.046909 -0.014850 -0.014850 -0.014849 3 Br 0.211835 -0.046909 6.795018 -0.014850 -0.014851 -0.014851 4 Cl -0.003339 -0.014850 -0.014850 6.775529 -0.011190 0.000006 5 Cl -0.003339 -0.014850 -0.014851 -0.011190 6.775525 0.000000 6 Cl 0.429196 -0.014849 -0.014851 0.000006 0.000000 6.775528 7 Cl 0.429196 -0.014851 -0.014849 0.000000 0.000006 -0.011190 8 Al -0.047240 0.211835 0.211837 0.429195 0.429197 -0.003339 7 8 1 Al 0.429196 -0.047240 2 Br -0.014851 0.211835 3 Br -0.014849 0.211837 4 Cl 0.000000 0.429195 5 Cl 0.000006 0.429197 6 Cl -0.011190 -0.003339 7 Cl 6.775528 -0.003339 8 Al -0.003339 11.338477 Mulliken charges: 1 1 Al 0.433378 2 Br -0.112380 3 Br -0.112380 4 Cl -0.160500 5 Cl -0.160497 6 Cl -0.160500 7 Cl -0.160499 8 Al 0.433378 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.433378 2 Br -0.112380 3 Br -0.112380 4 Cl -0.160500 5 Cl -0.160497 6 Cl -0.160500 7 Cl -0.160499 8 Al 0.433378 Electronic spatial extent (au): = 1781.9948 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= -116.7986 YY= -114.9524 ZZ= -100.4775 XY= 0.0000 XZ= 0.0000 YZ= -0.0039 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.0558 YY= -4.2096 ZZ= 10.2653 XY= 0.0000 XZ= 0.0000 YZ= -0.0039 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0004 YYY= 0.0003 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0002 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0001 YYZ= 0.0000 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2920.5655 YYYY= -1126.2719 ZZZZ= -701.6055 XXXY= -0.0007 XXXZ= -0.0002 YYYX= 0.0001 YYYZ= -0.0543 ZZZX= 0.0000 ZZZY= -0.0579 XXYY= -723.1064 XXZZ= -557.4295 YYZZ= -306.7449 XXYZ= -0.0447 YYXZ= 0.0001 ZZXY= 0.0000 N-N= 3.283058398919D+02 E-N=-1.983396244889D+03 KE= 5.148241889085D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Al2Cl4Br2 Frequency Storage needed: 21588 in NPA, 28558 in NBO ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Al 1 S Cor( 1S) 2.00000 -55.51948 2 Al 1 S Cor( 2S) 1.99964 -4.87421 3 Al 1 S Val( 3S) 0.66226 -0.23603 4 Al 1 S Ryd( 4S) 0.00163 0.23249 5 Al 1 px Cor( 2p) 1.99993 -2.80873 6 Al 1 px Val( 3p) 0.33967 -0.02479 7 Al 1 px Ryd( 4p) 0.00646 0.22507 8 Al 1 py Cor( 2p) 1.99996 -2.80565 9 Al 1 py Val( 3p) 0.33348 0.05090 10 Al 1 py Ryd( 4p) 0.00928 0.23472 11 Al 1 pz Cor( 2p) 1.99993 -2.81032 12 Al 1 pz Val( 3p) 0.33539 -0.06433 13 Al 1 pz Ryd( 4p) 0.00671 0.17808 14 Al 1 dxy Ryd( 3d) 0.01472 0.60055 15 Al 1 dxz Ryd( 3d) 0.01216 0.52594 16 Al 1 dyz Ryd( 3d) 0.00924 0.40857 17 Al 1 dx2y2 Ryd( 3d) 0.01531 0.48880 18 Al 1 dz2 Ryd( 3d) 0.00584 0.51167 19 Br 2 S Val( 4S) 1.86646 -0.76092 20 Br 2 S Ryd( 5S) 0.00022 18.99774 21 Br 2 px Val( 4p) 1.70582 -0.37557 22 Br 2 px Ryd( 5p) 0.00015 0.70222 23 Br 2 py Val( 4p) 1.94602 -0.36128 24 Br 2 py Ryd( 5p) 0.00026 0.56294 25 Br 2 pz Val( 4p) 1.79044 -0.38261 26 Br 2 pz Ryd( 5p) 0.00020 0.59453 27 Br 3 S Val( 4S) 1.86646 -0.76092 28 Br 3 S Ryd( 5S) 0.00022 18.99774 29 Br 3 px Val( 4p) 1.70582 -0.37557 30 Br 3 px Ryd( 5p) 0.00015 0.70222 31 Br 3 py Val( 4p) 1.94602 -0.36128 32 Br 3 py Ryd( 5p) 0.00026 0.56294 33 Br 3 pz Val( 4p) 1.79044 -0.38261 34 Br 3 pz Ryd( 5p) 0.00020 0.59453 35 Cl 4 S Val( 3S) 1.88695 -0.75758 36 Cl 4 S Ryd( 4S) 0.00036 8.14575 37 Cl 4 px Val( 3p) 1.87586 -0.34827 38 Cl 4 px Ryd( 4p) 0.00025 0.86177 39 Cl 4 py Val( 3p) 1.78627 -0.36461 40 Cl 4 py Ryd( 4p) 0.00060 0.88352 41 Cl 4 pz Val( 3p) 1.91884 -0.34273 42 Cl 4 pz Ryd( 4p) 0.00026 0.73053 43 Cl 5 S Val( 3S) 1.88695 -0.75758 44 Cl 5 S Ryd( 4S) 0.00036 8.14577 45 Cl 5 px Val( 3p) 1.87587 -0.34827 46 Cl 5 px Ryd( 4p) 0.00025 0.86177 47 Cl 5 py Val( 3p) 1.78627 -0.36461 48 Cl 5 py Ryd( 4p) 0.00060 0.88352 49 Cl 5 pz Val( 3p) 1.91884 -0.34273 50 Cl 5 pz Ryd( 4p) 0.00026 0.73053 51 Cl 6 S Val( 3S) 1.88695 -0.75758 52 Cl 6 S Ryd( 4S) 0.00036 8.14576 53 Cl 6 px Val( 3p) 1.87587 -0.34827 54 Cl 6 px Ryd( 4p) 0.00025 0.86177 55 Cl 6 py Val( 3p) 1.78627 -0.36461 56 Cl 6 py Ryd( 4p) 0.00060 0.88352 57 Cl 6 pz Val( 3p) 1.91884 -0.34273 58 Cl 6 pz Ryd( 4p) 0.00026 0.73053 59 Cl 7 S Val( 3S) 1.88695 -0.75758 60 Cl 7 S Ryd( 4S) 0.00036 8.14575 61 Cl 7 px Val( 3p) 1.87586 -0.34827 62 Cl 7 px Ryd( 4p) 0.00025 0.86177 63 Cl 7 py Val( 3p) 1.78627 -0.36461 64 Cl 7 py Ryd( 4p) 0.00060 0.88351 65 Cl 7 pz Val( 3p) 1.91884 -0.34273 66 Cl 7 pz Ryd( 4p) 0.00026 0.73053 67 Al 8 S Cor( 1S) 2.00000 -55.51948 68 Al 8 S Cor( 2S) 1.99964 -4.87421 69 Al 8 S Val( 3S) 0.66226 -0.23603 70 Al 8 S Ryd( 4S) 0.00163 0.23249 71 Al 8 px Cor( 2p) 1.99993 -2.80873 72 Al 8 px Val( 3p) 0.33967 -0.02479 73 Al 8 px Ryd( 4p) 0.00646 0.22507 74 Al 8 py Cor( 2p) 1.99996 -2.80565 75 Al 8 py Val( 3p) 0.33348 0.05090 76 Al 8 py Ryd( 4p) 0.00928 0.23472 77 Al 8 pz Cor( 2p) 1.99993 -2.81032 78 Al 8 pz Val( 3p) 0.33539 -0.06433 79 Al 8 pz Ryd( 4p) 0.00671 0.17808 80 Al 8 dxy Ryd( 3d) 0.01472 0.60055 81 Al 8 dxz Ryd( 3d) 0.01216 0.52594 82 Al 8 dyz Ryd( 3d) 0.00924 0.40857 83 Al 8 dx2y2 Ryd( 3d) 0.01531 0.48880 84 Al 8 dz2 Ryd( 3d) 0.00584 0.51167 [ 96 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Al 1 1.24839 9.99947 1.67080 0.08134 11.75161 Br 2 -0.30957 28.00000 7.30874 0.00083 35.30957 Br 3 -0.30957 28.00000 7.30874 0.00083 35.30957 Cl 4 -0.46941 10.00000 7.46793 0.00148 17.46941 Cl 5 -0.46941 10.00000 7.46793 0.00148 17.46941 Cl 6 -0.46941 10.00000 7.46793 0.00148 17.46941 Cl 7 -0.46941 10.00000 7.46793 0.00148 17.46941 Al 8 1.24839 9.99947 1.67080 0.08134 11.75161 ======================================================================= * Total * 0.00000 115.99895 47.83078 0.17027 164.00000 Natural Population -------------------------------------------------------- Effective Core 96.00000 Core 19.99895 ( 99.9947% of 20) Valence 47.83078 ( 99.6475% of 48) Natural Minimal Basis 163.82973 ( 99.8962% of 164) Natural Rydberg Basis 0.17027 ( 0.1038% of 164) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.66)3p( 1.01)3d( 0.06)4p( 0.02) Br 2 [core]4S( 1.87)4p( 5.44) Br 3 [core]4S( 1.87)4p( 5.44) Cl 4 [core]3S( 1.89)3p( 5.58) Cl 5 [core]3S( 1.89)3p( 5.58) Cl 6 [core]3S( 1.89)3p( 5.58) Cl 7 [core]3S( 1.89)3p( 5.58) Al 8 [core]3S( 0.66)3p( 1.01)3d( 0.06)4p( 0.02) 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) 1.90 162.87247 1.12753 10 8 0 16 0 4 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 96.00000 Core 19.99893 ( 99.995% of 20) Valence Lewis 46.87354 ( 97.653% of 48) ================== ============================ Total Lewis 162.87247 ( 99.312% of 164) ----------------------------------------------------- Valence non-Lewis 0.92776 ( 0.566% of 164) Rydberg non-Lewis 0.19977 ( 0.122% of 164) ================== ============================ Total non-Lewis 1.12753 ( 0.688% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.95995) BD ( 1)Al 1 -Br 2 ( 14.73%) 0.3838*Al 1 s( 19.92%)p 3.86( 76.97%)d 0.16( 3.11%) 0.0000 -0.0008 0.4459 0.0194 0.0002 -0.5391 -0.0231 0.0000 0.0002 0.0000 -0.0002 -0.6893 -0.0593 0.0000 0.1462 0.0000 0.0832 0.0530 ( 85.27%) 0.9234*Br 2 s( 18.72%)p 4.34( 81.28%) 0.4326 -0.0028 0.7071 -0.0017 -0.0002 0.0000 0.5593 0.0056 2. (1.95995) BD ( 1)Al 1 -Br 3 ( 14.73%) 0.3838*Al 1 s( 19.92%)p 3.86( 76.97%)d 0.16( 3.11%) 0.0000 -0.0008 0.4458 0.0194 0.0002 -0.5391 -0.0231 0.0000 -0.0002 0.0000 0.0002 0.6893 0.0593 0.0000 -0.1462 0.0000 0.0832 0.0530 ( 85.27%) 0.9234*Br 3 s( 18.72%)p 4.34( 81.28%) 0.4326 -0.0028 0.7071 -0.0017 0.0002 0.0000 -0.5593 -0.0056 3. (1.97353) BD ( 1)Al 1 -Cl 6 ( 17.37%) 0.4168*Al 1 s( 30.04%)p 2.23( 66.89%)d 0.10( 3.08%) 0.0000 0.0000 0.5479 -0.0122 0.0000 0.4304 0.0312 0.0000 -0.6928 -0.0523 0.0000 -0.0002 0.0000 -0.1315 0.0000 0.0001 -0.0888 -0.0746 ( 82.63%) 0.9090*Cl 6 s( 27.72%)p 2.61( 72.28%) 0.5264 0.0083 -0.4297 -0.0077 0.7333 0.0173 0.0002 0.0000 4. (1.97353) BD ( 1)Al 1 -Cl 7 ( 17.37%) 0.4168*Al 1 s( 30.04%)p 2.23( 66.89%)d 0.10( 3.08%) 0.0000 0.0000 0.5479 -0.0122 0.0000 0.4304 0.0312 0.0000 0.6928 0.0523 0.0000 0.0002 0.0000 0.1315 0.0000 0.0001 -0.0888 -0.0746 ( 82.63%) 0.9090*Cl 7 s( 27.72%)p 2.61( 72.28%) 0.5264 0.0083 -0.4297 -0.0077 -0.7333 -0.0173 -0.0002 0.0000 5. (1.95995) BD ( 1)Br 2 -Al 8 ( 85.27%) 0.9234*Br 2 s( 18.72%)p 4.34( 81.28%) -0.4326 0.0028 0.7071 -0.0017 0.0002 0.0000 -0.5593 -0.0056 ( 14.73%) 0.3838*Al 8 s( 19.92%)p 3.86( 76.97%)d 0.16( 3.11%) 0.0000 0.0008 -0.4458 -0.0194 0.0002 -0.5391 -0.0231 0.0000 -0.0002 0.0000 0.0002 0.6893 0.0593 0.0000 0.1462 0.0000 -0.0832 -0.0530 6. (1.95995) BD ( 1)Br 3 -Al 8 ( 85.27%) 0.9234*Br 3 s( 18.72%)p 4.34( 81.28%) -0.4326 0.0028 0.7071 -0.0017 -0.0002 0.0000 0.5593 0.0056 ( 14.73%) 0.3838*Al 8 s( 19.92%)p 3.86( 76.97%)d 0.16( 3.11%) 0.0000 0.0008 -0.4459 -0.0194 0.0002 -0.5391 -0.0231 0.0000 0.0002 0.0000 -0.0002 -0.6893 -0.0593 0.0000 -0.1462 0.0000 -0.0832 -0.0530 7. (1.97353) BD ( 1)Cl 4 -Al 8 ( 82.63%) 0.9090*Cl 4 s( 27.72%)p 2.61( 72.28%) 0.5264 0.0083 0.4297 0.0077 0.7333 0.0173 0.0002 0.0000 ( 17.37%) 0.4168*Al 8 s( 30.04%)p 2.23( 66.89%)d 0.10( 3.08%) 0.0000 0.0000 0.5479 -0.0122 0.0000 -0.4304 -0.0312 0.0000 -0.6928 -0.0523 0.0000 -0.0002 0.0000 0.1315 0.0000 0.0001 -0.0888 -0.0746 8. (1.97353) BD ( 1)Cl 5 -Al 8 ( 82.63%) 0.9090*Cl 5 s( 27.72%)p 2.61( 72.28%) -0.5264 -0.0083 -0.4297 -0.0077 0.7333 0.0173 0.0002 0.0000 ( 17.37%) 0.4168*Al 8 s( 30.04%)p 2.23( 66.89%)d 0.10( 3.08%) 0.0000 0.0000 -0.5479 0.0122 0.0000 0.4304 0.0312 0.0000 -0.6928 -0.0523 0.0000 -0.0002 0.0000 0.1315 0.0000 -0.0001 0.0888 0.0746 9. (2.00000) CR ( 1)Al 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99964) CR ( 2)Al 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0007 0.0000 0.0000 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 11. (1.99994) CR ( 3)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 -1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99997) CR ( 4)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99993) CR ( 5)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 14. (2.00000) CR ( 1)Al 8 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99964) CR ( 2)Al 8 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0007 0.0000 0.0000 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 16. (1.99994) CR ( 3)Al 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99997) CR ( 4)Al 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99993) CR ( 5)Al 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 19. (1.97822) LP ( 1)Br 2 s( 62.57%)p 0.60( 37.43%) 0.7910 0.0035 0.0000 0.0000 0.0002 0.0000 -0.6118 0.0008 20. (1.94603) LP ( 2)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0021 0.0003 0.0000 21. (1.97822) LP ( 1)Br 3 s( 62.57%)p 0.60( 37.43%) 0.7910 0.0035 0.0000 0.0000 -0.0002 0.0000 0.6118 -0.0008 22. (1.94603) LP ( 2)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0021 0.0003 0.0000 23. (1.97943) LP ( 1)Cl 4 s( 72.22%)p 0.38( 27.78%) 0.8498 -0.0046 -0.2398 -0.0016 -0.4693 -0.0031 -0.0001 0.0000 24. (1.92436) LP ( 2)Cl 4 s( 0.07%)p99.99( 99.93%) 0.0258 0.0000 -0.8704 0.0059 0.4915 -0.0032 0.0002 0.0000 25. (1.91899) LP ( 3)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 1.0000 -0.0088 26. (1.97943) LP ( 1)Cl 5 s( 72.22%)p 0.38( 27.78%) 0.8498 -0.0046 -0.2398 -0.0016 0.4693 0.0031 0.0001 0.0000 27. (1.92436) LP ( 2)Cl 5 s( 0.07%)p99.99( 99.93%) 0.0258 0.0000 -0.8704 0.0059 -0.4915 0.0032 -0.0002 0.0000 28. (1.91899) LP ( 3)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 -0.0003 0.0000 1.0000 -0.0088 29. (1.97943) LP ( 1)Cl 6 s( 72.22%)p 0.38( 27.78%) 0.8498 -0.0046 0.2398 0.0016 -0.4693 -0.0031 -0.0001 0.0000 30. (1.92436) LP ( 2)Cl 6 s( 0.07%)p99.99( 99.93%) 0.0258 0.0000 0.8704 -0.0059 0.4915 -0.0032 0.0000 0.0000 31. (1.91899) LP ( 3)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 -0.0002 0.0000 1.0000 -0.0088 32. (1.97943) LP ( 1)Cl 7 s( 72.22%)p 0.38( 27.78%) 0.8498 -0.0046 0.2398 0.0016 0.4693 0.0031 0.0001 0.0000 33. (1.92436) LP ( 2)Cl 7 s( 0.07%)p99.99( 99.93%) 0.0258 0.0000 0.8704 -0.0059 -0.4916 0.0032 0.0000 0.0000 34. (1.91899) LP ( 3)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 -0.0002 0.0000 1.0000 -0.0088 35. (0.02765) RY*( 1)Al 1 s( 0.14%)p99.99( 25.28%)d99.99( 74.57%) 0.0000 0.0000 0.0374 0.0041 0.0000 0.2053 -0.4590 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 0.8087 0.3029 36. (0.02511) RY*( 2)Al 1 s( 0.00%)p 1.00( 30.23%)d 2.31( 69.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.2204 -0.5037 -0.0003 0.8353 0.0000 0.0000 0.0000 37. (0.02237) RY*( 3)Al 1 s( 0.00%)p 1.00( 36.12%)d 1.77( 63.88%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1947 0.5686 0.0000 0.0000 0.0001 0.7993 0.0003 0.0000 0.0000 0.0000 38. (0.00924) RY*( 4)Al 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0003 0.0004 39. (0.00441) RY*( 5)Al 1 s( 0.00%)p 1.00( 67.34%)d 0.48( 32.66%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0466 0.8193 0.0000 0.0000 0.0002 -0.5715 -0.0002 0.0000 0.0000 0.0000 40. (0.00377) RY*( 6)Al 1 s( 9.82%)p 2.12( 20.83%)d 7.06( 69.35%) 0.0000 0.0000 0.0160 0.3130 0.0000 0.0292 -0.4554 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 -0.5137 0.6555 41. (0.00263) RY*( 7)Al 1 s( 0.00%)p 1.00( 74.04%)d 0.35( 25.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0341 0.8598 -0.0001 0.5095 0.0000 0.0000 0.0000 42. (0.00205) RY*( 8)Al 1 s( 4.39%)p11.05( 48.44%)d10.76( 47.18%) 0.0000 0.0000 -0.0182 0.2086 0.0000 -0.0634 -0.6931 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 -0.1245 -0.6755 43. (0.00104) RY*( 9)Al 1 s( 85.75%)p 0.12( 9.99%)d 0.05( 4.26%) 0.0000 0.0000 -0.0057 0.9260 0.0000 0.0375 0.3139 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1923 -0.0749 44. (0.00027) RY*( 1)Br 2 s( 55.68%)p 0.80( 44.32%) -0.0039 0.7462 0.0000 0.0000 0.0000 -0.0003 0.0001 0.6657 45. (0.00025) RY*( 2)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 0.0000 0.0001 0.0021 1.0000 0.0000 0.0004 46. (0.00015) RY*( 3)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0023 1.0000 0.0000 -0.0001 0.0000 0.0000 47. (0.00001) RY*( 4)Br 2 s( 44.32%)p 1.26( 55.68%) 48. (0.00027) RY*( 1)Br 3 s( 55.68%)p 0.80( 44.32%) -0.0039 0.7462 0.0000 0.0000 0.0000 0.0003 -0.0001 -0.6657 49. (0.00025) RY*( 2)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0001 0.0000 0.0000 0.0021 1.0000 0.0000 0.0003 50. (0.00015) RY*( 3)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0023 1.0000 0.0000 0.0000 0.0000 0.0000 51. (0.00001) RY*( 4)Br 3 s( 44.32%)p 1.26( 55.68%) 52. (0.00025) RY*( 1)Cl 4 s( 70.93%)p 0.41( 29.07%) 0.0031 0.8422 -0.0005 -0.3992 0.0014 -0.3625 0.0000 -0.0001 53. (0.00012) RY*( 2)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0088 1.0000 54. (0.00007) RY*( 3)Cl 4 s( 0.40%)p99.99( 99.60%) 55. (0.00004) RY*( 4)Cl 4 s( 28.67%)p 2.49( 71.33%) 56. (0.00025) RY*( 1)Cl 5 s( 70.93%)p 0.41( 29.07%) 0.0031 0.8422 -0.0005 -0.3992 -0.0014 0.3625 0.0000 0.0001 57. (0.00012) RY*( 2)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0088 1.0000 58. (0.00007) RY*( 3)Cl 5 s( 0.40%)p99.99( 99.60%) 59. (0.00004) RY*( 4)Cl 5 s( 28.67%)p 2.49( 71.33%) 60. (0.00025) RY*( 1)Cl 6 s( 70.93%)p 0.41( 29.07%) 0.0031 0.8422 0.0005 0.3992 0.0014 -0.3625 0.0000 -0.0001 61. (0.00012) RY*( 2)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0088 1.0000 62. (0.00007) RY*( 3)Cl 6 s( 0.40%)p99.99( 99.60%) 63. (0.00004) RY*( 4)Cl 6 s( 28.67%)p 2.49( 71.33%) 64. (0.00025) RY*( 1)Cl 7 s( 70.93%)p 0.41( 29.07%) 0.0031 0.8422 0.0005 0.3992 -0.0014 0.3625 0.0000 0.0001 65. (0.00012) RY*( 2)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0088 1.0000 66. (0.00007) RY*( 3)Cl 7 s( 0.40%)p99.99( 99.60%) 67. (0.00004) RY*( 4)Cl 7 s( 28.67%)p 2.49( 71.33%) 68. (0.02765) RY*( 1)Al 8 s( 0.14%)p99.99( 25.28%)d99.99( 74.57%) 0.0000 0.0000 0.0374 0.0041 0.0000 -0.2053 0.4590 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 0.8087 0.3029 69. (0.02511) RY*( 2)Al 8 s( 0.00%)p 1.00( 30.23%)d 2.31( 69.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0002 0.0000 -0.2204 0.5037 -0.0002 0.8353 0.0000 0.0000 0.0000 70. (0.02237) RY*( 3)Al 8 s( 0.00%)p 1.00( 36.12%)d 1.77( 63.88%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1947 -0.5686 0.0000 0.0001 -0.0002 0.7993 0.0002 0.0000 0.0000 0.0000 71. (0.00924) RY*( 4)Al 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0003 0.0005 72. (0.00441) RY*( 5)Al 8 s( 0.00%)p 1.00( 67.34%)d 0.48( 32.66%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0466 0.8193 0.0000 0.0000 0.0002 0.5715 0.0002 0.0000 0.0000 0.0000 73. (0.00377) RY*( 6)Al 8 s( 9.82%)p 2.12( 20.82%)d 7.06( 69.35%) 0.0000 0.0000 0.0160 0.3130 0.0000 -0.0292 0.4554 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 -0.5137 0.6555 74. (0.00263) RY*( 7)Al 8 s( 0.00%)p 1.00( 74.04%)d 0.35( 25.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0341 0.8598 0.0001 -0.5095 0.0000 0.0000 0.0000 75. (0.00205) RY*( 8)Al 8 s( 4.39%)p11.05( 48.44%)d10.76( 47.18%) 0.0000 0.0000 -0.0182 0.2086 0.0000 0.0634 0.6931 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 -0.1245 -0.6755 76. (0.00104) RY*( 9)Al 8 s( 85.75%)p 0.12( 9.99%)d 0.05( 4.26%) 0.0000 0.0000 -0.0057 0.9260 0.0000 -0.0375 -0.3139 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1923 -0.0749 77. (0.14286) BD*( 1)Al 1 -Br 2 ( 85.27%) 0.9234*Al 1 s( 19.92%)p 3.86( 76.97%)d 0.16( 3.11%) 0.0000 -0.0008 0.4459 0.0194 0.0002 -0.5391 -0.0231 0.0000 0.0002 0.0000 -0.0002 -0.6893 -0.0593 0.0000 0.1462 0.0000 0.0832 0.0530 ( 14.73%) -0.3838*Br 2 s( 18.72%)p 4.34( 81.28%) 0.4326 -0.0028 0.7071 -0.0017 -0.0002 0.0000 0.5593 0.0056 78. (0.14286) BD*( 1)Al 1 -Br 3 ( 85.27%) 0.9234*Al 1 s( 19.92%)p 3.86( 76.97%)d 0.16( 3.11%) 0.0000 -0.0008 0.4458 0.0194 0.0002 -0.5391 -0.0231 0.0000 -0.0002 0.0000 0.0002 0.6893 0.0593 0.0000 -0.1462 0.0000 0.0832 0.0530 ( 14.73%) -0.3838*Br 3 s( 18.72%)p 4.34( 81.28%) 0.4326 -0.0028 0.7071 -0.0017 0.0002 0.0000 -0.5593 -0.0056 79. (0.08908) BD*( 1)Al 1 -Cl 6 ( 82.63%) 0.9090*Al 1 s( 30.04%)p 2.23( 66.89%)d 0.10( 3.08%) 0.0000 0.0000 0.5479 -0.0122 0.0000 0.4304 0.0312 0.0000 -0.6928 -0.0523 0.0000 -0.0002 0.0000 -0.1315 0.0000 0.0001 -0.0888 -0.0746 ( 17.37%) -0.4168*Cl 6 s( 27.72%)p 2.61( 72.28%) 0.5264 0.0083 -0.4297 -0.0077 0.7333 0.0173 0.0002 0.0000 80. (0.08908) BD*( 1)Al 1 -Cl 7 ( 82.63%) 0.9090*Al 1 s( 30.04%)p 2.23( 66.89%)d 0.10( 3.08%) 0.0000 0.0000 0.5479 -0.0122 0.0000 0.4304 0.0312 0.0000 0.6928 0.0523 0.0000 0.0002 0.0000 0.1315 0.0000 0.0001 -0.0888 -0.0746 ( 17.37%) -0.4168*Cl 7 s( 27.72%)p 2.61( 72.28%) 0.5264 0.0083 -0.4297 -0.0077 -0.7333 -0.0173 -0.0002 0.0000 81. (0.14286) BD*( 1)Br 2 -Al 8 ( 14.73%) 0.3838*Br 2 s( 18.72%)p 4.34( 81.28%) 0.4326 -0.0028 -0.7071 0.0017 -0.0002 0.0000 0.5593 0.0056 ( 85.27%) -0.9234*Al 8 s( 19.92%)p 3.86( 76.97%)d 0.16( 3.11%) 0.0000 -0.0008 0.4458 0.0194 -0.0002 0.5391 0.0231 0.0000 0.0002 0.0000 -0.0002 -0.6893 -0.0593 0.0000 -0.1462 0.0000 0.0832 0.0530 82. (0.14286) BD*( 1)Br 3 -Al 8 ( 14.73%) 0.3838*Br 3 s( 18.72%)p 4.34( 81.28%) 0.4326 -0.0028 -0.7071 0.0017 0.0002 0.0000 -0.5593 -0.0056 ( 85.27%) -0.9234*Al 8 s( 19.92%)p 3.86( 76.97%)d 0.16( 3.11%) 0.0000 -0.0008 0.4459 0.0194 -0.0002 0.5391 0.0231 0.0000 -0.0002 0.0000 0.0002 0.6893 0.0593 0.0000 0.1462 0.0000 0.0832 0.0530 83. (0.08908) BD*( 1)Cl 4 -Al 8 ( 17.37%) 0.4168*Cl 4 s( 27.72%)p 2.61( 72.28%) -0.5264 -0.0083 -0.4297 -0.0077 -0.7333 -0.0173 -0.0002 0.0000 ( 82.63%) -0.9090*Al 8 s( 30.04%)p 2.23( 66.89%)d 0.10( 3.08%) 0.0000 0.0000 -0.5479 0.0122 0.0000 0.4304 0.0312 0.0000 0.6928 0.0523 0.0000 0.0002 0.0000 -0.1315 0.0000 -0.0001 0.0888 0.0746 84. (0.08908) BD*( 1)Cl 5 -Al 8 ( 17.37%) 0.4168*Cl 5 s( 27.72%)p 2.61( 72.28%) 0.5264 0.0083 0.4297 0.0077 -0.7333 -0.0173 -0.0002 0.0000 ( 82.63%) -0.9090*Al 8 s( 30.04%)p 2.23( 66.89%)d 0.10( 3.08%) 0.0000 0.0000 0.5479 -0.0122 0.0000 -0.4304 -0.0312 0.0000 0.6928 0.0523 0.0000 0.0002 0.0000 -0.1315 0.0000 0.0001 -0.0888 -0.0746 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 2 136.0 180.0 143.1 180.0 7.1 51.3 0.0 7.3 2. BD ( 1)Al 1 -Br 3 44.0 180.0 36.9 180.0 7.1 128.7 0.0 7.3 3. BD ( 1)Al 1 -Cl 6 90.0 299.5 90.0 301.8 2.3 -- -- -- 4. BD ( 1)Al 1 -Cl 7 90.0 60.5 90.0 58.2 2.3 -- -- -- 5. BD ( 1)Br 2 -Al 8 44.0 180.0 51.3 180.0 7.3 143.1 0.0 7.1 6. BD ( 1)Br 3 -Al 8 136.0 180.0 128.7 180.0 7.3 36.9 0.0 7.1 7. BD ( 1)Cl 4 -Al 8 90.0 60.5 -- -- -- 90.0 238.2 2.3 8. BD ( 1)Cl 5 -Al 8 90.0 299.5 -- -- -- 90.0 121.8 2.3 19. LP ( 1)Br 2 -- -- 180.0 0.0 -- -- -- -- 20. LP ( 2)Br 2 -- -- 90.0 90.0 -- -- -- -- 21. LP ( 1)Br 3 -- -- 0.0 0.0 -- -- -- -- 22. LP ( 2)Br 3 -- -- 90.0 90.0 -- -- -- -- 23. LP ( 1)Cl 4 -- -- 90.0 242.9 -- -- -- -- 24. LP ( 2)Cl 4 -- -- 90.0 150.5 -- -- -- -- 25. LP ( 3)Cl 4 -- -- 0.0 0.0 -- -- -- -- 26. LP ( 1)Cl 5 -- -- 90.0 117.1 -- -- -- -- 27. LP ( 2)Cl 5 -- -- 90.0 209.5 -- -- -- -- 28. LP ( 3)Cl 5 -- -- 0.0 0.0 -- -- -- -- 29. LP ( 1)Cl 6 -- -- 90.0 297.1 -- -- -- -- 30. LP ( 2)Cl 6 -- -- 90.0 29.5 -- -- -- -- 31. LP ( 3)Cl 6 -- -- 0.0 0.0 -- -- -- -- 32. LP ( 1)Cl 7 -- -- 90.0 62.9 -- -- -- -- 33. LP ( 2)Cl 7 -- -- 90.0 330.5 -- -- -- -- 34. LP ( 3)Cl 7 -- -- 0.0 0.0 -- -- -- -- 77. BD*( 1)Al 1 -Br 2 136.0 180.0 143.1 180.0 7.1 51.3 0.0 7.3 78. BD*( 1)Al 1 -Br 3 44.0 180.0 36.9 180.0 7.1 128.7 0.0 7.3 81. BD*( 1)Br 2 -Al 8 44.0 180.0 51.3 180.0 7.3 143.1 0.0 7.1 82. BD*( 1)Br 3 -Al 8 136.0 180.0 128.7 180.0 7.3 36.9 0.0 7.1 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 2 / 68. RY*( 1)Al 8 0.61 1.05 0.023 1. BD ( 1)Al 1 -Br 2 / 73. RY*( 6)Al 8 0.72 0.90 0.023 1. BD ( 1)Al 1 -Br 2 / 78. BD*( 1)Al 1 -Br 3 3.10 0.53 0.037 1. BD ( 1)Al 1 -Br 2 / 79. BD*( 1)Al 1 -Cl 6 1.98 0.65 0.033 1. BD ( 1)Al 1 -Br 2 / 80. BD*( 1)Al 1 -Cl 7 1.98 0.65 0.033 1. BD ( 1)Al 1 -Br 2 / 81. BD*( 1)Br 2 -Al 8 0.66 0.53 0.017 1. BD ( 1)Al 1 -Br 2 / 82. BD*( 1)Br 3 -Al 8 2.17 0.53 0.031 1. BD ( 1)Al 1 -Br 2 / 83. BD*( 1)Cl 4 -Al 8 0.68 0.65 0.019 1. BD ( 1)Al 1 -Br 2 / 84. BD*( 1)Cl 5 -Al 8 0.68 0.65 0.019 2. BD ( 1)Al 1 -Br 3 / 68. RY*( 1)Al 8 0.61 1.05 0.023 2. BD ( 1)Al 1 -Br 3 / 73. RY*( 6)Al 8 0.72 0.90 0.023 2. BD ( 1)Al 1 -Br 3 / 77. BD*( 1)Al 1 -Br 2 3.10 0.53 0.037 2. BD ( 1)Al 1 -Br 3 / 79. BD*( 1)Al 1 -Cl 6 1.98 0.65 0.033 2. BD ( 1)Al 1 -Br 3 / 80. BD*( 1)Al 1 -Cl 7 1.98 0.65 0.033 2. BD ( 1)Al 1 -Br 3 / 81. BD*( 1)Br 2 -Al 8 2.17 0.53 0.031 2. BD ( 1)Al 1 -Br 3 / 82. BD*( 1)Br 3 -Al 8 0.66 0.53 0.017 2. BD ( 1)Al 1 -Br 3 / 83. BD*( 1)Cl 4 -Al 8 0.68 0.65 0.019 2. BD ( 1)Al 1 -Br 3 / 84. BD*( 1)Cl 5 -Al 8 0.68 0.65 0.019 3. BD ( 1)Al 1 -Cl 6 / 77. BD*( 1)Al 1 -Br 2 2.30 0.62 0.035 3. BD ( 1)Al 1 -Cl 6 / 78. BD*( 1)Al 1 -Br 3 2.30 0.62 0.035 3. BD ( 1)Al 1 -Cl 6 / 80. BD*( 1)Al 1 -Cl 7 1.91 0.74 0.034 4. BD ( 1)Al 1 -Cl 7 / 77. BD*( 1)Al 1 -Br 2 2.30 0.62 0.035 4. BD ( 1)Al 1 -Cl 7 / 78. BD*( 1)Al 1 -Br 3 2.30 0.62 0.035 4. BD ( 1)Al 1 -Cl 7 / 79. BD*( 1)Al 1 -Cl 6 1.91 0.74 0.034 5. BD ( 1)Br 2 -Al 8 / 35. RY*( 1)Al 1 0.61 1.05 0.023 5. BD ( 1)Br 2 -Al 8 / 40. RY*( 6)Al 1 0.72 0.90 0.023 5. BD ( 1)Br 2 -Al 8 / 77. BD*( 1)Al 1 -Br 2 0.66 0.53 0.017 5. BD ( 1)Br 2 -Al 8 / 78. BD*( 1)Al 1 -Br 3 2.17 0.53 0.031 5. BD ( 1)Br 2 -Al 8 / 79. BD*( 1)Al 1 -Cl 6 0.68 0.65 0.019 5. BD ( 1)Br 2 -Al 8 / 80. BD*( 1)Al 1 -Cl 7 0.68 0.65 0.019 5. BD ( 1)Br 2 -Al 8 / 82. BD*( 1)Br 3 -Al 8 3.10 0.53 0.037 5. BD ( 1)Br 2 -Al 8 / 83. BD*( 1)Cl 4 -Al 8 1.98 0.65 0.033 5. BD ( 1)Br 2 -Al 8 / 84. BD*( 1)Cl 5 -Al 8 1.98 0.65 0.033 6. BD ( 1)Br 3 -Al 8 / 35. RY*( 1)Al 1 0.61 1.05 0.023 6. BD ( 1)Br 3 -Al 8 / 40. RY*( 6)Al 1 0.72 0.90 0.023 6. BD ( 1)Br 3 -Al 8 / 77. BD*( 1)Al 1 -Br 2 2.17 0.53 0.031 6. BD ( 1)Br 3 -Al 8 / 78. BD*( 1)Al 1 -Br 3 0.66 0.53 0.017 6. BD ( 1)Br 3 -Al 8 / 79. BD*( 1)Al 1 -Cl 6 0.68 0.65 0.019 6. BD ( 1)Br 3 -Al 8 / 80. BD*( 1)Al 1 -Cl 7 0.68 0.65 0.019 6. BD ( 1)Br 3 -Al 8 / 81. BD*( 1)Br 2 -Al 8 3.10 0.53 0.037 6. BD ( 1)Br 3 -Al 8 / 83. BD*( 1)Cl 4 -Al 8 1.98 0.65 0.033 6. BD ( 1)Br 3 -Al 8 / 84. BD*( 1)Cl 5 -Al 8 1.98 0.65 0.033 7. BD ( 1)Cl 4 -Al 8 / 81. BD*( 1)Br 2 -Al 8 2.30 0.62 0.035 7. BD ( 1)Cl 4 -Al 8 / 82. BD*( 1)Br 3 -Al 8 2.30 0.62 0.035 7. BD ( 1)Cl 4 -Al 8 / 84. BD*( 1)Cl 5 -Al 8 1.91 0.74 0.034 8. BD ( 1)Cl 5 -Al 8 / 81. BD*( 1)Br 2 -Al 8 2.30 0.62 0.035 8. BD ( 1)Cl 5 -Al 8 / 82. BD*( 1)Br 3 -Al 8 2.30 0.62 0.035 8. BD ( 1)Cl 5 -Al 8 / 83. BD*( 1)Cl 4 -Al 8 1.91 0.74 0.034 10. CR ( 2)Al 1 / 81. BD*( 1)Br 2 -Al 8 0.64 4.87 0.052 10. CR ( 2)Al 1 / 82. BD*( 1)Br 3 -Al 8 0.64 4.87 0.052 15. CR ( 2)Al 8 / 77. BD*( 1)Al 1 -Br 2 0.64 4.87 0.052 15. CR ( 2)Al 8 / 78. BD*( 1)Al 1 -Br 3 0.64 4.87 0.052 19. LP ( 1)Br 2 / 36. RY*( 2)Al 1 1.57 1.06 0.036 19. LP ( 1)Br 2 / 44. RY*( 1)Br 2 1.01 12.65 0.102 19. LP ( 1)Br 2 / 47. RY*( 4)Br 2 0.93 8.16 0.078 19. LP ( 1)Br 2 / 69. RY*( 2)Al 8 1.57 1.06 0.036 20. LP ( 2)Br 2 / 37. RY*( 3)Al 1 0.98 0.92 0.027 20. LP ( 2)Br 2 / 52. RY*( 1)Cl 4 0.59 7.64 0.061 20. LP ( 2)Br 2 / 56. RY*( 1)Cl 5 0.59 7.64 0.061 20. LP ( 2)Br 2 / 60. RY*( 1)Cl 6 0.59 7.64 0.061 20. LP ( 2)Br 2 / 64. RY*( 1)Cl 7 0.59 7.64 0.061 20. LP ( 2)Br 2 / 70. RY*( 3)Al 8 0.98 0.92 0.027 20. LP ( 2)Br 2 / 79. BD*( 1)Al 1 -Cl 6 3.53 0.47 0.037 20. LP ( 2)Br 2 / 80. BD*( 1)Al 1 -Cl 7 3.53 0.47 0.037 20. LP ( 2)Br 2 / 83. BD*( 1)Cl 4 -Al 8 3.53 0.47 0.037 20. LP ( 2)Br 2 / 84. BD*( 1)Cl 5 -Al 8 3.53 0.47 0.037 21. LP ( 1)Br 3 / 36. RY*( 2)Al 1 1.57 1.06 0.036 21. LP ( 1)Br 3 / 48. RY*( 1)Br 3 1.01 12.65 0.102 21. LP ( 1)Br 3 / 51. RY*( 4)Br 3 0.93 8.16 0.078 21. LP ( 1)Br 3 / 69. RY*( 2)Al 8 1.57 1.06 0.036 22. LP ( 2)Br 3 / 37. RY*( 3)Al 1 0.98 0.92 0.027 22. LP ( 2)Br 3 / 52. RY*( 1)Cl 4 0.59 7.64 0.061 22. LP ( 2)Br 3 / 56. RY*( 1)Cl 5 0.59 7.64 0.061 22. LP ( 2)Br 3 / 60. RY*( 1)Cl 6 0.59 7.64 0.061 22. LP ( 2)Br 3 / 64. RY*( 1)Cl 7 0.59 7.64 0.061 22. LP ( 2)Br 3 / 70. RY*( 3)Al 8 0.98 0.92 0.027 22. LP ( 2)Br 3 / 79. BD*( 1)Al 1 -Cl 6 3.53 0.47 0.037 22. LP ( 2)Br 3 / 80. BD*( 1)Al 1 -Cl 7 3.53 0.47 0.037 22. LP ( 2)Br 3 / 83. BD*( 1)Cl 4 -Al 8 3.53 0.47 0.037 22. LP ( 2)Br 3 / 84. BD*( 1)Cl 5 -Al 8 3.53 0.47 0.037 23. LP ( 1)Cl 4 / 52. RY*( 1)Cl 4 0.84 7.92 0.073 23. LP ( 1)Cl 4 / 55. RY*( 4)Cl 4 0.52 2.47 0.032 23. LP ( 1)Cl 4 / 68. RY*( 1)Al 8 0.55 1.14 0.022 23. LP ( 1)Cl 4 / 70. RY*( 3)Al 8 2.03 1.19 0.044 23. LP ( 1)Cl 4 / 72. RY*( 5)Al 8 0.59 0.90 0.021 23. LP ( 1)Cl 4 / 84. BD*( 1)Cl 5 -Al 8 1.10 0.75 0.026 24. LP ( 2)Cl 4 / 56. RY*( 1)Cl 5 0.83 7.62 0.072 24. LP ( 2)Cl 4 / 59. RY*( 4)Cl 5 0.53 2.18 0.031 24. LP ( 2)Cl 4 / 68. RY*( 1)Al 8 3.15 0.84 0.047 24. LP ( 2)Cl 4 / 70. RY*( 3)Al 8 1.07 0.90 0.028 24. LP ( 2)Cl 4 / 81. BD*( 1)Br 2 -Al 8 3.32 0.33 0.030 24. LP ( 2)Cl 4 / 82. BD*( 1)Br 3 -Al 8 3.32 0.33 0.030 24. LP ( 2)Cl 4 / 84. BD*( 1)Cl 5 -Al 8 7.90 0.45 0.054 25. LP ( 3)Cl 4 / 69. RY*( 2)Al 8 2.05 0.79 0.036 25. LP ( 3)Cl 4 / 71. RY*( 4)Al 8 1.81 0.75 0.034 25. LP ( 3)Cl 4 / 81. BD*( 1)Br 2 -Al 8 6.85 0.33 0.043 25. LP ( 3)Cl 4 / 82. BD*( 1)Br 3 -Al 8 6.85 0.33 0.043 26. LP ( 1)Cl 5 / 56. RY*( 1)Cl 5 0.84 7.92 0.073 26. LP ( 1)Cl 5 / 59. RY*( 4)Cl 5 0.52 2.47 0.032 26. LP ( 1)Cl 5 / 68. RY*( 1)Al 8 0.55 1.14 0.022 26. LP ( 1)Cl 5 / 70. RY*( 3)Al 8 2.03 1.19 0.044 26. LP ( 1)Cl 5 / 72. RY*( 5)Al 8 0.59 0.90 0.021 26. LP ( 1)Cl 5 / 83. BD*( 1)Cl 4 -Al 8 1.10 0.75 0.026 27. LP ( 2)Cl 5 / 52. RY*( 1)Cl 4 0.83 7.62 0.072 27. LP ( 2)Cl 5 / 55. RY*( 4)Cl 4 0.53 2.18 0.031 27. LP ( 2)Cl 5 / 68. RY*( 1)Al 8 3.15 0.84 0.047 27. LP ( 2)Cl 5 / 70. RY*( 3)Al 8 1.07 0.90 0.028 27. LP ( 2)Cl 5 / 81. BD*( 1)Br 2 -Al 8 3.32 0.33 0.030 27. LP ( 2)Cl 5 / 82. BD*( 1)Br 3 -Al 8 3.32 0.33 0.030 27. LP ( 2)Cl 5 / 83. BD*( 1)Cl 4 -Al 8 7.90 0.45 0.054 28. LP ( 3)Cl 5 / 69. RY*( 2)Al 8 2.05 0.79 0.036 28. LP ( 3)Cl 5 / 71. RY*( 4)Al 8 1.81 0.75 0.034 28. LP ( 3)Cl 5 / 81. BD*( 1)Br 2 -Al 8 6.85 0.33 0.043 28. LP ( 3)Cl 5 / 82. BD*( 1)Br 3 -Al 8 6.85 0.33 0.043 29. LP ( 1)Cl 6 / 35. RY*( 1)Al 1 0.55 1.14 0.022 29. LP ( 1)Cl 6 / 37. RY*( 3)Al 1 2.03 1.19 0.044 29. LP ( 1)Cl 6 / 39. RY*( 5)Al 1 0.59 0.90 0.021 29. LP ( 1)Cl 6 / 60. RY*( 1)Cl 6 0.84 7.92 0.073 29. LP ( 1)Cl 6 / 63. RY*( 4)Cl 6 0.52 2.47 0.032 29. LP ( 1)Cl 6 / 80. BD*( 1)Al 1 -Cl 7 1.10 0.75 0.026 30. LP ( 2)Cl 6 / 35. RY*( 1)Al 1 3.15 0.84 0.047 30. LP ( 2)Cl 6 / 37. RY*( 3)Al 1 1.07 0.90 0.028 30. LP ( 2)Cl 6 / 64. RY*( 1)Cl 7 0.83 7.62 0.072 30. LP ( 2)Cl 6 / 67. RY*( 4)Cl 7 0.53 2.18 0.031 30. LP ( 2)Cl 6 / 77. BD*( 1)Al 1 -Br 2 3.32 0.33 0.030 30. LP ( 2)Cl 6 / 78. BD*( 1)Al 1 -Br 3 3.32 0.33 0.030 30. LP ( 2)Cl 6 / 80. BD*( 1)Al 1 -Cl 7 7.90 0.45 0.054 31. LP ( 3)Cl 6 / 36. RY*( 2)Al 1 2.05 0.79 0.036 31. LP ( 3)Cl 6 / 38. RY*( 4)Al 1 1.81 0.75 0.034 31. LP ( 3)Cl 6 / 77. BD*( 1)Al 1 -Br 2 6.85 0.33 0.043 31. LP ( 3)Cl 6 / 78. BD*( 1)Al 1 -Br 3 6.84 0.33 0.043 32. LP ( 1)Cl 7 / 35. RY*( 1)Al 1 0.55 1.14 0.022 32. LP ( 1)Cl 7 / 37. RY*( 3)Al 1 2.03 1.19 0.044 32. LP ( 1)Cl 7 / 39. RY*( 5)Al 1 0.59 0.90 0.021 32. LP ( 1)Cl 7 / 64. RY*( 1)Cl 7 0.84 7.92 0.073 32. LP ( 1)Cl 7 / 67. RY*( 4)Cl 7 0.52 2.47 0.032 32. LP ( 1)Cl 7 / 79. BD*( 1)Al 1 -Cl 6 1.10 0.75 0.026 33. LP ( 2)Cl 7 / 35. RY*( 1)Al 1 3.15 0.84 0.047 33. LP ( 2)Cl 7 / 37. RY*( 3)Al 1 1.07 0.90 0.028 33. LP ( 2)Cl 7 / 60. RY*( 1)Cl 6 0.83 7.62 0.072 33. LP ( 2)Cl 7 / 63. RY*( 4)Cl 6 0.53 2.18 0.031 33. LP ( 2)Cl 7 / 77. BD*( 1)Al 1 -Br 2 3.32 0.33 0.030 33. LP ( 2)Cl 7 / 78. BD*( 1)Al 1 -Br 3 3.32 0.33 0.030 33. LP ( 2)Cl 7 / 79. BD*( 1)Al 1 -Cl 6 7.90 0.45 0.054 34. LP ( 3)Cl 7 / 36. RY*( 2)Al 1 2.05 0.79 0.036 34. LP ( 3)Cl 7 / 38. RY*( 4)Al 1 1.81 0.75 0.034 34. LP ( 3)Cl 7 / 77. BD*( 1)Al 1 -Br 2 6.84 0.33 0.043 34. LP ( 3)Cl 7 / 78. BD*( 1)Al 1 -Br 3 6.85 0.33 0.043 77. BD*( 1)Al 1 -Br 2 / 36. RY*( 2)Al 1 0.95 0.46 0.064 77. BD*( 1)Al 1 -Br 2 / 44. RY*( 1)Br 2 0.93 12.05 0.354 77. BD*( 1)Al 1 -Br 2 / 47. RY*( 4)Br 2 0.72 7.56 0.247 77. BD*( 1)Al 1 -Br 2 / 79. BD*( 1)Al 1 -Cl 6 1.71 0.12 0.037 77. BD*( 1)Al 1 -Br 2 / 80. BD*( 1)Al 1 -Cl 7 1.71 0.12 0.037 78. BD*( 1)Al 1 -Br 3 / 36. RY*( 2)Al 1 0.95 0.46 0.064 78. BD*( 1)Al 1 -Br 3 / 48. RY*( 1)Br 3 0.93 12.05 0.354 78. BD*( 1)Al 1 -Br 3 / 51. RY*( 4)Br 3 0.72 7.56 0.247 78. BD*( 1)Al 1 -Br 3 / 79. BD*( 1)Al 1 -Cl 6 1.71 0.12 0.037 78. BD*( 1)Al 1 -Br 3 / 80. BD*( 1)Al 1 -Cl 7 1.71 0.12 0.037 81. BD*( 1)Br 2 -Al 8 / 44. RY*( 1)Br 2 0.93 12.05 0.354 81. BD*( 1)Br 2 -Al 8 / 47. RY*( 4)Br 2 0.72 7.56 0.247 81. BD*( 1)Br 2 -Al 8 / 69. RY*( 2)Al 8 0.95 0.46 0.064 81. BD*( 1)Br 2 -Al 8 / 83. BD*( 1)Cl 4 -Al 8 1.71 0.12 0.037 81. BD*( 1)Br 2 -Al 8 / 84. BD*( 1)Cl 5 -Al 8 1.71 0.12 0.037 82. BD*( 1)Br 3 -Al 8 / 48. RY*( 1)Br 3 0.93 12.05 0.354 82. BD*( 1)Br 3 -Al 8 / 51. RY*( 4)Br 3 0.72 7.56 0.247 82. BD*( 1)Br 3 -Al 8 / 69. RY*( 2)Al 8 0.95 0.46 0.064 82. BD*( 1)Br 3 -Al 8 / 83. BD*( 1)Cl 4 -Al 8 1.71 0.12 0.037 82. BD*( 1)Br 3 -Al 8 / 84. BD*( 1)Cl 5 -Al 8 1.71 0.12 0.037 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Al2Cl4Br2) 1. BD ( 1)Al 1 -Br 2 1.95995 -0.54307 78(g),82(v),79(g),80(g) 73(v),81(g),83(v),84(v) 68(v) 2. BD ( 1)Al 1 -Br 3 1.95995 -0.54307 77(g),81(v),79(g),80(g) 73(v),82(g),83(v),84(v) 68(v) 3. BD ( 1)Al 1 -Cl 6 1.97353 -0.62657 78(g),77(g),80(g) 4. BD ( 1)Al 1 -Cl 7 1.97353 -0.62657 77(g),78(g),79(g) 5. BD ( 1)Br 2 -Al 8 1.95995 -0.54307 82(g),78(v),83(g),84(g) 40(v),77(g),79(v),80(v) 35(v) 6. BD ( 1)Br 3 -Al 8 1.95995 -0.54307 81(g),77(v),83(g),84(g) 40(v),78(g),79(v),80(v) 35(v) 7. BD ( 1)Cl 4 -Al 8 1.97353 -0.62657 81(g),82(g),84(g) 8. BD ( 1)Cl 5 -Al 8 1.97353 -0.62657 81(g),82(g),83(g) 9. CR ( 1)Al 1 2.00000 -55.51947 10. CR ( 2)Al 1 1.99964 -4.87451 81(v),82(v) 11. CR ( 3)Al 1 1.99994 -2.80874 12. CR ( 4)Al 1 1.99997 -2.80565 13. CR ( 5)Al 1 1.99993 -2.81031 14. CR ( 1)Al 8 2.00000 -55.51947 15. CR ( 2)Al 8 1.99964 -4.87451 77(v),78(v) 16. CR ( 3)Al 8 1.99994 -2.80874 17. CR ( 4)Al 8 1.99997 -2.80565 18. CR ( 5)Al 8 1.99993 -2.81031 19. LP ( 1)Br 2 1.97822 -0.60801 69(v),36(v),44(g),47(g) 20. LP ( 2)Br 2 1.94603 -0.36131 79(v),80(v),83(v),84(v) 37(v),70(v),52(r),56(r) 60(r),64(r) 21. LP ( 1)Br 3 1.97822 -0.60801 36(v),69(v),48(g),51(g) 22. LP ( 2)Br 3 1.94603 -0.36131 79(v),80(v),83(v),84(v) 37(v),70(v),52(r),56(r) 60(r),64(r) 23. LP ( 1)Cl 4 1.97943 -0.63458 70(v),84(v),52(g),72(v) 68(v),55(g) 24. LP ( 2)Cl 4 1.92436 -0.34114 84(v),81(v),82(v),68(v) 70(v),56(r),59(r) 25. LP ( 3)Cl 4 1.91899 -0.34284 82(v),81(v),69(v),71(v) 26. LP ( 1)Cl 5 1.97943 -0.63458 70(v),83(v),56(g),72(v) 68(v),59(g) 27. LP ( 2)Cl 5 1.92436 -0.34114 83(v),82(v),81(v),68(v) 70(v),52(r),55(r) 28. LP ( 3)Cl 5 1.91899 -0.34284 81(v),82(v),69(v),71(v) 29. LP ( 1)Cl 6 1.97943 -0.63458 37(v),80(v),60(g),39(v) 35(v),63(g) 30. LP ( 2)Cl 6 1.92436 -0.34114 80(v),78(v),77(v),35(v) 37(v),64(r),67(r) 31. LP ( 3)Cl 6 1.91899 -0.34284 77(v),78(v),36(v),38(v) 32. LP ( 1)Cl 7 1.97943 -0.63458 37(v),79(v),64(g),39(v) 35(v),67(g) 33. LP ( 2)Cl 7 1.92436 -0.34114 79(v),77(v),78(v),35(v) 37(v),60(r),63(r) 34. LP ( 3)Cl 7 1.91899 -0.34284 78(v),77(v),36(v),38(v) 35. RY*( 1)Al 1 0.02765 0.50294 36. RY*( 2)Al 1 0.02511 0.44901 37. RY*( 3)Al 1 0.02237 0.55790 38. RY*( 4)Al 1 0.00924 0.40857 39. RY*( 5)Al 1 0.00441 0.26544 40. RY*( 6)Al 1 0.00377 0.36098 41. RY*( 7)Al 1 0.00263 0.23850 42. RY*( 8)Al 1 0.00205 0.30859 43. RY*( 9)Al 1 0.00104 0.26895 44. RY*( 1)Br 2 0.00027 12.04269 45. RY*( 2)Br 2 0.00025 0.56297 46. RY*( 3)Br 2 0.00015 0.70235 47. RY*( 4)Br 2 0.00001 7.55115 48. RY*( 1)Br 3 0.00027 12.04265 49. RY*( 2)Br 3 0.00025 0.56297 50. RY*( 3)Br 3 0.00015 0.70235 51. RY*( 4)Br 3 0.00001 7.55119 52. RY*( 1)Cl 4 0.00025 7.28282 53. RY*( 2)Cl 4 0.00012 0.73064 54. RY*( 3)Cl 4 0.00007 0.77351 55. RY*( 4)Cl 4 0.00004 1.83624 56. RY*( 1)Cl 5 0.00025 7.28286 57. RY*( 2)Cl 5 0.00012 0.73064 58. RY*( 3)Cl 5 0.00007 0.77351 59. RY*( 4)Cl 5 0.00004 1.83623 60. RY*( 1)Cl 6 0.00025 7.28283 61. RY*( 2)Cl 6 0.00012 0.73064 62. RY*( 3)Cl 6 0.00007 0.77351 63. RY*( 4)Cl 6 0.00004 1.83624 64. RY*( 1)Cl 7 0.00025 7.28283 65. RY*( 2)Cl 7 0.00012 0.73064 66. RY*( 3)Cl 7 0.00007 0.77351 67. RY*( 4)Cl 7 0.00004 1.83624 68. RY*( 1)Al 8 0.02765 0.50294 69. RY*( 2)Al 8 0.02511 0.44901 70. RY*( 3)Al 8 0.02237 0.55789 71. RY*( 4)Al 8 0.00924 0.40857 72. RY*( 5)Al 8 0.00441 0.26544 73. RY*( 6)Al 8 0.00377 0.36098 74. RY*( 7)Al 8 0.00263 0.23850 75. RY*( 8)Al 8 0.00205 0.30859 76. RY*( 9)Al 8 0.00104 0.26895 77. BD*( 1)Al 1 -Br 2 0.14286 -0.00816 82(v),78(g),81(g),79(g) 80(g),44(g),36(g),47(g) 78. BD*( 1)Al 1 -Br 3 0.14286 -0.00816 81(v),77(g),82(g),80(g) 79(g),48(g),36(g),51(g) 79. BD*( 1)Al 1 -Cl 6 0.08908 0.11066 80. BD*( 1)Al 1 -Cl 7 0.08908 0.11066 81. BD*( 1)Br 2 -Al 8 0.14286 -0.00816 78(v),82(g),77(g),83(g) 84(g),44(g),69(g),47(g) 82. BD*( 1)Br 3 -Al 8 0.14286 -0.00816 77(v),81(g),78(g),83(g) 84(g),48(g),69(g),51(g) 83. BD*( 1)Cl 4 -Al 8 0.08908 0.11066 84. BD*( 1)Cl 5 -Al 8 0.08908 0.11066 ------------------------------- Total Lewis 162.87247 ( 99.3125%) Valence non-Lewis 0.92776 ( 0.5657%) Rydberg non-Lewis 0.19977 ( 0.1218%) ------------------------------- Total unit 1 164.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-SKCH-135-007|FOpt|RB3LYP|Gen|Al2Br2Cl4|FMJ17|03- May-2019|0||# opt freq b3lyp/gen pop=nbo geom=connectivity gfinput pse udo=read||Al2Cl4Br2 Frequency||0,1|Al,-1.7248832296,-0.0000650336,-0.0 00025979|Br,0.0000231115,-0.0026863334,-1.7869644192|Br,-0.0000161601, 0.0026177509,1.7869581883|Cl,2.7616279638,1.8345175452,-0.0027117432|C l,2.7616921472,-1.8344732846,0.00276645|Cl,-2.7616876694,1.8344117632, -0.0027139728|Cl,-2.7616286189,-1.8345748687,0.0026505717|Al,1.7248903 455,0.000001371,0.0000190443||Version=EM64W-G09RevD.01|State=1-A|HF=-5 71.4328309|RMSD=2.526e-009|RMSF=1.742e-005|Dipole=0.0000103,-0.0000078 ,-0.0000046|Quadrupole=-4.5023229,-3.1296809,7.6320038,-0.0000482,-0.0 000973,0.0158989|PG=C01 [X(Al2Br2Cl4)]||@ KEEP CLOSE TO NATURES HEART, YOURSELF; AND BREAK CLEAR AWAY, ONCE IN A WHILE, AND CLIMB A MOUNTAIN OR SPEND A WEEK IN THE WOODS. WASH YOUR SPIRIT CLEAN... -- JOHN MUIR Job cpu time: 0 days 0 hours 1 minutes 34.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri May 03 11:35:15 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=2,8=2,9=2,10=2,18=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: "\\icnas2.cc.ic.ac.uk\fmj17\Desktop\3rd year lab\fmj_lewis_freq_1.chk" ------------------- Al2Cl4Br2 Frequency ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Al,0,-1.7248832296,-0.0000650336,-0.000025979 Br,0,0.0000231115,-0.0026863334,-1.7869644192 Br,0,-0.0000161601,0.0026177509,1.7869581883 Cl,0,2.7616279638,1.8345175452,-0.0027117432 Cl,0,2.7616921472,-1.8344732846,0.00276645 Cl,0,-2.7616876694,1.8344117632,-0.0027139728 Cl,0,-2.7616286189,-1.8345748687,0.0026505717 Al,0,1.7248903455,0.000001371,0.0000190443 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.4836 calculate D2E/DX2 analytically ! ! R2 R(1,3) 2.4836 calculate D2E/DX2 analytically ! ! R3 R(1,6) 2.1072 calculate D2E/DX2 analytically ! ! R4 R(1,7) 2.1072 calculate D2E/DX2 analytically ! ! R5 R(2,8) 2.4836 calculate D2E/DX2 analytically ! ! R6 R(3,8) 2.4836 calculate D2E/DX2 analytically ! ! R7 R(4,8) 2.1072 calculate D2E/DX2 analytically ! ! R8 R(5,8) 2.1072 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 92.0253 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 109.9817 calculate D2E/DX2 analytically ! ! A3 A(2,1,7) 109.9802 calculate D2E/DX2 analytically ! ! A4 A(3,1,6) 109.9797 calculate D2E/DX2 analytically ! ! A5 A(3,1,7) 109.9815 calculate D2E/DX2 analytically ! ! A6 A(6,1,7) 121.0536 calculate D2E/DX2 analytically ! ! A7 A(1,2,8) 87.9747 calculate D2E/DX2 analytically ! ! A8 A(1,3,8) 87.9746 calculate D2E/DX2 analytically ! ! A9 A(2,8,3) 92.0253 calculate D2E/DX2 analytically ! ! A10 A(2,8,4) 109.9804 calculate D2E/DX2 analytically ! ! A11 A(2,8,5) 109.9809 calculate D2E/DX2 analytically ! ! A12 A(3,8,4) 109.9812 calculate D2E/DX2 analytically ! ! A13 A(3,8,5) 109.9803 calculate D2E/DX2 analytically ! ! A14 A(4,8,5) 121.0539 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,8) -0.0001 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 112.1268 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,8) -112.1287 calculate D2E/DX2 analytically ! ! D4 D(2,1,3,8) 0.0001 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,8) -112.1286 calculate D2E/DX2 analytically ! ! D6 D(7,1,3,8) 112.1275 calculate D2E/DX2 analytically ! ! D7 D(1,2,8,3) 0.0001 calculate D2E/DX2 analytically ! ! D8 D(1,2,8,4) -112.1282 calculate D2E/DX2 analytically ! ! D9 D(1,2,8,5) 112.1276 calculate D2E/DX2 analytically ! ! D10 D(1,3,8,2) -0.0001 calculate D2E/DX2 analytically ! ! D11 D(1,3,8,4) 112.1274 calculate D2E/DX2 analytically ! ! D12 D(1,3,8,5) -112.128 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 -1.724883 -0.000065 -0.000026 2 35 0 0.000023 -0.002686 -1.786964 3 35 0 -0.000016 0.002618 1.786958 4 17 0 2.761628 1.834518 -0.002712 5 17 0 2.761692 -1.834473 0.002766 6 17 0 -2.761688 1.834412 -0.002714 7 17 0 -2.761629 -1.834575 0.002651 8 13 0 1.724890 0.000001 0.000019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Br 2.483638 0.000000 3 Br 2.483644 3.573927 0.000000 4 Cl 4.847111 3.766343 3.766358 0.000000 5 Cl 4.847104 3.766350 3.766335 3.668995 0.000000 6 Cl 2.107196 3.766368 3.766328 5.523316 6.630873 7 Cl 2.107196 3.766332 3.766369 6.630885 5.523321 8 Al 3.449774 2.483643 2.483639 2.107198 2.107193 6 7 8 6 Cl 0.000000 7 Cl 3.668991 0.000000 8 Al 4.847108 4.847116 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.724886 -0.000002 -0.000004 2 35 0 -0.000001 0.000501 -1.786964 3 35 0 -0.000001 -0.000497 1.786963 4 17 0 -2.761662 -1.834496 -0.000529 5 17 0 -2.761653 1.834499 0.000528 6 17 0 2.761653 -1.834501 -0.000470 7 17 0 2.761668 1.834489 0.000473 8 13 0 -1.724888 0.000001 0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5184738 0.2976174 0.2918973 Basis read from chk: "\\icnas2.cc.ic.ac.uk\fmj17\Desktop\3rd year lab\fmj_lewis_ freq_1.chk" (5D, 7F) Pseudo-potential data read from chk file. AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 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 **** 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 0.2231000000D+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 **** 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 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** There are 86 symmetry adapted cartesian basis functions of A symmetry. There are 84 symmetry adapted basis functions of A symmetry. 84 basis functions, 176 primitive gaussians, 86 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 328.3058398919 Hartrees. Warning! Br atom 2 may be hypervalent but has no d functions. Warning! Br atom 3 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 595 LenP2D= 2208. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 84 RedAO= T EigKep= 8.50D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fmj17\Desktop\3rd year lab\fmj_lewis_freq_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=7322829. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -571.432830889 A.U. after 1 cycles NFock= 1 Conv=0.42D-09 -V/T= 2.1100 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 84 NBasis= 84 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 84 NOA= 34 NOB= 34 NVA= 50 NVB= 50 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 595 LenP2D= 2208. LDataN: DoStor=T MaxTD1= 6 Len= 172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=7281773. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 6.30D-15 3.70D-09 XBig12= 8.91D+01 3.55D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 6.30D-15 3.70D-09 XBig12= 7.91D+00 8.49D-01. 24 vectors produced by pass 2 Test12= 6.30D-15 3.70D-09 XBig12= 4.21D-02 5.83D-02. 24 vectors produced by pass 3 Test12= 6.30D-15 3.70D-09 XBig12= 1.06D-04 3.59D-03. 24 vectors produced by pass 4 Test12= 6.30D-15 3.70D-09 XBig12= 3.24D-07 1.66D-04. 19 vectors produced by pass 5 Test12= 6.30D-15 3.70D-09 XBig12= 3.57D-10 5.97D-06. 5 vectors produced by pass 6 Test12= 6.30D-15 3.70D-09 XBig12= 2.81D-13 1.37D-07. 2 vectors produced by pass 7 Test12= 6.30D-15 3.70D-09 XBig12= 2.38D-16 4.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 146 with 27 vectors. Isotropic polarizability for W= 0.000000 96.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -56.16743 -56.16743 -4.25844 -4.25844 -2.81207 Alpha occ. eigenvalues -- -2.81207 -2.81152 -2.81152 -2.80995 -2.80995 Alpha occ. eigenvalues -- -0.86079 -0.84228 -0.83337 -0.83273 -0.83075 Alpha occ. eigenvalues -- -0.83062 -0.49738 -0.48957 -0.43885 -0.42907 Alpha occ. eigenvalues -- -0.42056 -0.40785 -0.40652 -0.38831 -0.37749 Alpha occ. eigenvalues -- -0.37539 -0.36304 -0.36207 -0.35984 -0.35342 Alpha occ. eigenvalues -- -0.35221 -0.34684 -0.34349 -0.34016 Alpha virt. eigenvalues -- -0.07826 -0.07199 -0.03386 0.01401 0.01420 Alpha virt. eigenvalues -- 0.02450 0.02621 0.04400 0.09159 0.11483 Alpha virt. eigenvalues -- 0.14305 0.14544 0.16909 0.17985 0.19295 Alpha virt. eigenvalues -- 0.21616 0.33115 0.36664 0.37955 0.43344 Alpha virt. eigenvalues -- 0.44403 0.44639 0.45138 0.47226 0.48047 Alpha virt. eigenvalues -- 0.48242 0.51756 0.52535 0.56397 0.59037 Alpha virt. eigenvalues -- 0.60479 0.64121 0.68812 0.70569 0.71771 Alpha virt. eigenvalues -- 0.72280 0.72808 0.73459 0.76543 0.77244 Alpha virt. eigenvalues -- 0.79410 0.80537 0.80811 0.90275 7.96774 Alpha virt. eigenvalues -- 8.22417 9.27969 9.31223 19.00867 19.75519 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.338477 0.211837 0.211835 -0.003339 -0.003339 0.429196 2 Br 0.211837 6.795018 -0.046909 -0.014850 -0.014850 -0.014849 3 Br 0.211835 -0.046909 6.795018 -0.014850 -0.014851 -0.014851 4 Cl -0.003339 -0.014850 -0.014850 6.775529 -0.011190 0.000006 5 Cl -0.003339 -0.014850 -0.014851 -0.011190 6.775525 0.000000 6 Cl 0.429196 -0.014849 -0.014851 0.000006 0.000000 6.775528 7 Cl 0.429196 -0.014851 -0.014849 0.000000 0.000006 -0.011190 8 Al -0.047240 0.211835 0.211837 0.429195 0.429197 -0.003339 7 8 1 Al 0.429196 -0.047240 2 Br -0.014851 0.211835 3 Br -0.014849 0.211837 4 Cl 0.000000 0.429195 5 Cl 0.000006 0.429197 6 Cl -0.011190 -0.003339 7 Cl 6.775528 -0.003339 8 Al -0.003339 11.338477 Mulliken charges: 1 1 Al 0.433378 2 Br -0.112380 3 Br -0.112380 4 Cl -0.160500 5 Cl -0.160497 6 Cl -0.160500 7 Cl -0.160499 8 Al 0.433378 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.433378 2 Br -0.112380 3 Br -0.112380 4 Cl -0.160500 5 Cl -0.160497 6 Cl -0.160500 7 Cl -0.160499 8 Al 0.433378 APT charges: 1 1 Al 1.860035 2 Br -0.671353 3 Br -0.671353 4 Cl -0.594341 5 Cl -0.594341 6 Cl -0.594341 7 Cl -0.594341 8 Al 1.860035 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.860035 2 Br -0.671353 3 Br -0.671353 4 Cl -0.594341 5 Cl -0.594341 6 Cl -0.594341 7 Cl -0.594341 8 Al 1.860035 Electronic spatial extent (au): = 1781.9948 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= -116.7986 YY= -114.9524 ZZ= -100.4775 XY= 0.0000 XZ= 0.0000 YZ= -0.0039 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.0558 YY= -4.2096 ZZ= 10.2653 XY= 0.0000 XZ= 0.0000 YZ= -0.0039 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0004 YYY= 0.0003 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0002 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0001 YYZ= 0.0000 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2920.5655 YYYY= -1126.2719 ZZZZ= -701.6055 XXXY= -0.0007 XXXZ= -0.0002 YYYX= 0.0001 YYYZ= -0.0543 ZZZX= 0.0000 ZZZY= -0.0579 XXYY= -723.1065 XXZZ= -557.4295 YYZZ= -306.7449 XXYZ= -0.0447 YYXZ= 0.0001 ZZXY= 0.0000 N-N= 3.283058398919D+02 E-N=-1.983396244676D+03 KE= 5.148241888681D+02 Exact polarizability: 113.481 0.000 95.952 0.000 0.004 81.002 Approx polarizability: 135.703 0.000 132.679 0.000 0.005 112.560 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Al2Cl4Br2 Frequency Storage needed: 21588 in NPA, 28558 in NBO ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Al 1 S Cor( 1S) 2.00000 -55.51948 2 Al 1 S Cor( 2S) 1.99964 -4.87421 3 Al 1 S Val( 3S) 0.66226 -0.23603 4 Al 1 S Ryd( 4S) 0.00163 0.23249 5 Al 1 px Cor( 2p) 1.99993 -2.80873 6 Al 1 px Val( 3p) 0.33967 -0.02479 7 Al 1 px Ryd( 4p) 0.00646 0.22507 8 Al 1 py Cor( 2p) 1.99996 -2.80565 9 Al 1 py Val( 3p) 0.33348 0.05090 10 Al 1 py Ryd( 4p) 0.00928 0.23472 11 Al 1 pz Cor( 2p) 1.99993 -2.81032 12 Al 1 pz Val( 3p) 0.33539 -0.06433 13 Al 1 pz Ryd( 4p) 0.00671 0.17808 14 Al 1 dxy Ryd( 3d) 0.01472 0.60055 15 Al 1 dxz Ryd( 3d) 0.01216 0.52594 16 Al 1 dyz Ryd( 3d) 0.00924 0.40857 17 Al 1 dx2y2 Ryd( 3d) 0.01531 0.48880 18 Al 1 dz2 Ryd( 3d) 0.00584 0.51167 19 Br 2 S Val( 4S) 1.86646 -0.76092 20 Br 2 S Ryd( 5S) 0.00022 18.99774 21 Br 2 px Val( 4p) 1.70582 -0.37557 22 Br 2 px Ryd( 5p) 0.00015 0.70222 23 Br 2 py Val( 4p) 1.94602 -0.36128 24 Br 2 py Ryd( 5p) 0.00026 0.56294 25 Br 2 pz Val( 4p) 1.79044 -0.38261 26 Br 2 pz Ryd( 5p) 0.00020 0.59453 27 Br 3 S Val( 4S) 1.86646 -0.76092 28 Br 3 S Ryd( 5S) 0.00022 18.99774 29 Br 3 px Val( 4p) 1.70582 -0.37557 30 Br 3 px Ryd( 5p) 0.00015 0.70222 31 Br 3 py Val( 4p) 1.94602 -0.36128 32 Br 3 py Ryd( 5p) 0.00026 0.56294 33 Br 3 pz Val( 4p) 1.79044 -0.38261 34 Br 3 pz Ryd( 5p) 0.00020 0.59453 35 Cl 4 S Val( 3S) 1.88695 -0.75758 36 Cl 4 S Ryd( 4S) 0.00036 8.14575 37 Cl 4 px Val( 3p) 1.87586 -0.34827 38 Cl 4 px Ryd( 4p) 0.00025 0.86177 39 Cl 4 py Val( 3p) 1.78627 -0.36461 40 Cl 4 py Ryd( 4p) 0.00060 0.88352 41 Cl 4 pz Val( 3p) 1.91884 -0.34273 42 Cl 4 pz Ryd( 4p) 0.00026 0.73053 43 Cl 5 S Val( 3S) 1.88695 -0.75758 44 Cl 5 S Ryd( 4S) 0.00036 8.14577 45 Cl 5 px Val( 3p) 1.87587 -0.34827 46 Cl 5 px Ryd( 4p) 0.00025 0.86177 47 Cl 5 py Val( 3p) 1.78627 -0.36461 48 Cl 5 py Ryd( 4p) 0.00060 0.88352 49 Cl 5 pz Val( 3p) 1.91884 -0.34273 50 Cl 5 pz Ryd( 4p) 0.00026 0.73053 51 Cl 6 S Val( 3S) 1.88695 -0.75758 52 Cl 6 S Ryd( 4S) 0.00036 8.14576 53 Cl 6 px Val( 3p) 1.87587 -0.34827 54 Cl 6 px Ryd( 4p) 0.00025 0.86177 55 Cl 6 py Val( 3p) 1.78627 -0.36461 56 Cl 6 py Ryd( 4p) 0.00060 0.88352 57 Cl 6 pz Val( 3p) 1.91884 -0.34273 58 Cl 6 pz Ryd( 4p) 0.00026 0.73053 59 Cl 7 S Val( 3S) 1.88695 -0.75758 60 Cl 7 S Ryd( 4S) 0.00036 8.14575 61 Cl 7 px Val( 3p) 1.87586 -0.34827 62 Cl 7 px Ryd( 4p) 0.00025 0.86177 63 Cl 7 py Val( 3p) 1.78627 -0.36461 64 Cl 7 py Ryd( 4p) 0.00060 0.88351 65 Cl 7 pz Val( 3p) 1.91884 -0.34273 66 Cl 7 pz Ryd( 4p) 0.00026 0.73053 67 Al 8 S Cor( 1S) 2.00000 -55.51948 68 Al 8 S Cor( 2S) 1.99964 -4.87421 69 Al 8 S Val( 3S) 0.66226 -0.23603 70 Al 8 S Ryd( 4S) 0.00163 0.23249 71 Al 8 px Cor( 2p) 1.99993 -2.80873 72 Al 8 px Val( 3p) 0.33967 -0.02479 73 Al 8 px Ryd( 4p) 0.00646 0.22507 74 Al 8 py Cor( 2p) 1.99996 -2.80565 75 Al 8 py Val( 3p) 0.33348 0.05090 76 Al 8 py Ryd( 4p) 0.00928 0.23472 77 Al 8 pz Cor( 2p) 1.99993 -2.81032 78 Al 8 pz Val( 3p) 0.33539 -0.06433 79 Al 8 pz Ryd( 4p) 0.00671 0.17808 80 Al 8 dxy Ryd( 3d) 0.01472 0.60055 81 Al 8 dxz Ryd( 3d) 0.01216 0.52594 82 Al 8 dyz Ryd( 3d) 0.00924 0.40857 83 Al 8 dx2y2 Ryd( 3d) 0.01531 0.48880 84 Al 8 dz2 Ryd( 3d) 0.00584 0.51167 [ 96 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Al 1 1.24839 9.99947 1.67080 0.08134 11.75161 Br 2 -0.30957 28.00000 7.30874 0.00083 35.30957 Br 3 -0.30957 28.00000 7.30874 0.00083 35.30957 Cl 4 -0.46941 10.00000 7.46793 0.00148 17.46941 Cl 5 -0.46941 10.00000 7.46793 0.00148 17.46941 Cl 6 -0.46941 10.00000 7.46793 0.00148 17.46941 Cl 7 -0.46941 10.00000 7.46793 0.00148 17.46941 Al 8 1.24839 9.99947 1.67080 0.08134 11.75161 ======================================================================= * Total * 0.00000 115.99895 47.83078 0.17027 164.00000 Natural Population -------------------------------------------------------- Effective Core 96.00000 Core 19.99895 ( 99.9947% of 20) Valence 47.83078 ( 99.6475% of 48) Natural Minimal Basis 163.82973 ( 99.8962% of 164) Natural Rydberg Basis 0.17027 ( 0.1038% of 164) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.66)3p( 1.01)3d( 0.06)4p( 0.02) Br 2 [core]4S( 1.87)4p( 5.44) Br 3 [core]4S( 1.87)4p( 5.44) Cl 4 [core]3S( 1.89)3p( 5.58) Cl 5 [core]3S( 1.89)3p( 5.58) Cl 6 [core]3S( 1.89)3p( 5.58) Cl 7 [core]3S( 1.89)3p( 5.58) Al 8 [core]3S( 0.66)3p( 1.01)3d( 0.06)4p( 0.02) 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) 1.90 162.87247 1.12753 10 8 0 16 0 4 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 96.00000 Core 19.99893 ( 99.995% of 20) Valence Lewis 46.87354 ( 97.653% of 48) ================== ============================ Total Lewis 162.87247 ( 99.312% of 164) ----------------------------------------------------- Valence non-Lewis 0.92776 ( 0.566% of 164) Rydberg non-Lewis 0.19977 ( 0.122% of 164) ================== ============================ Total non-Lewis 1.12753 ( 0.688% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.95995) BD ( 1)Al 1 -Br 2 ( 14.73%) 0.3838*Al 1 s( 19.92%)p 3.86( 76.97%)d 0.16( 3.11%) 0.0000 -0.0008 0.4459 0.0194 0.0002 -0.5391 -0.0231 0.0000 0.0002 0.0000 -0.0002 -0.6893 -0.0593 0.0000 0.1462 0.0000 0.0832 0.0530 ( 85.27%) 0.9234*Br 2 s( 18.72%)p 4.34( 81.28%) 0.4326 -0.0028 0.7071 -0.0017 -0.0002 0.0000 0.5593 0.0056 2. (1.95995) BD ( 1)Al 1 -Br 3 ( 14.73%) 0.3838*Al 1 s( 19.92%)p 3.86( 76.97%)d 0.16( 3.11%) 0.0000 -0.0008 0.4458 0.0194 0.0002 -0.5391 -0.0231 0.0000 -0.0002 0.0000 0.0002 0.6893 0.0593 0.0000 -0.1462 0.0000 0.0832 0.0530 ( 85.27%) 0.9234*Br 3 s( 18.72%)p 4.34( 81.28%) 0.4326 -0.0028 0.7071 -0.0017 0.0002 0.0000 -0.5593 -0.0056 3. (1.97353) BD ( 1)Al 1 -Cl 6 ( 17.37%) 0.4168*Al 1 s( 30.04%)p 2.23( 66.89%)d 0.10( 3.08%) 0.0000 0.0000 0.5479 -0.0122 0.0000 0.4304 0.0312 0.0000 -0.6928 -0.0523 0.0000 -0.0002 0.0000 -0.1315 0.0000 0.0001 -0.0888 -0.0746 ( 82.63%) 0.9090*Cl 6 s( 27.72%)p 2.61( 72.28%) 0.5264 0.0083 -0.4297 -0.0077 0.7333 0.0173 0.0002 0.0000 4. (1.97353) BD ( 1)Al 1 -Cl 7 ( 17.37%) 0.4168*Al 1 s( 30.04%)p 2.23( 66.89%)d 0.10( 3.08%) 0.0000 0.0000 0.5479 -0.0122 0.0000 0.4304 0.0312 0.0000 0.6928 0.0523 0.0000 0.0002 0.0000 0.1315 0.0000 0.0001 -0.0888 -0.0746 ( 82.63%) 0.9090*Cl 7 s( 27.72%)p 2.61( 72.28%) 0.5264 0.0083 -0.4297 -0.0077 -0.7333 -0.0173 -0.0002 0.0000 5. (1.95995) BD ( 1)Br 2 -Al 8 ( 85.27%) 0.9234*Br 2 s( 18.72%)p 4.34( 81.28%) -0.4326 0.0028 0.7071 -0.0017 0.0002 0.0000 -0.5593 -0.0056 ( 14.73%) 0.3838*Al 8 s( 19.92%)p 3.86( 76.97%)d 0.16( 3.11%) 0.0000 0.0008 -0.4458 -0.0194 0.0002 -0.5391 -0.0231 0.0000 -0.0002 0.0000 0.0002 0.6893 0.0593 0.0000 0.1462 0.0000 -0.0832 -0.0530 6. (1.95995) BD ( 1)Br 3 -Al 8 ( 85.27%) 0.9234*Br 3 s( 18.72%)p 4.34( 81.28%) -0.4326 0.0028 0.7071 -0.0017 -0.0002 0.0000 0.5593 0.0056 ( 14.73%) 0.3838*Al 8 s( 19.92%)p 3.86( 76.97%)d 0.16( 3.11%) 0.0000 0.0008 -0.4459 -0.0194 0.0002 -0.5391 -0.0231 0.0000 0.0002 0.0000 -0.0002 -0.6893 -0.0593 0.0000 -0.1462 0.0000 -0.0832 -0.0530 7. (1.97353) BD ( 1)Cl 4 -Al 8 ( 82.63%) 0.9090*Cl 4 s( 27.72%)p 2.61( 72.28%) 0.5264 0.0083 0.4297 0.0077 0.7333 0.0173 0.0002 0.0000 ( 17.37%) 0.4168*Al 8 s( 30.04%)p 2.23( 66.89%)d 0.10( 3.08%) 0.0000 0.0000 0.5479 -0.0122 0.0000 -0.4304 -0.0312 0.0000 -0.6928 -0.0523 0.0000 -0.0002 0.0000 0.1315 0.0000 0.0001 -0.0888 -0.0746 8. (1.97353) BD ( 1)Cl 5 -Al 8 ( 82.63%) 0.9090*Cl 5 s( 27.72%)p 2.61( 72.28%) -0.5264 -0.0083 -0.4297 -0.0077 0.7333 0.0173 0.0002 0.0000 ( 17.37%) 0.4168*Al 8 s( 30.04%)p 2.23( 66.89%)d 0.10( 3.08%) 0.0000 0.0000 -0.5479 0.0122 0.0000 0.4304 0.0312 0.0000 -0.6928 -0.0523 0.0000 -0.0002 0.0000 0.1315 0.0000 -0.0001 0.0888 0.0746 9. (2.00000) CR ( 1)Al 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99964) CR ( 2)Al 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0007 0.0000 0.0000 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 11. (1.99994) CR ( 3)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 -1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99997) CR ( 4)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99993) CR ( 5)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 14. (2.00000) CR ( 1)Al 8 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99964) CR ( 2)Al 8 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0007 0.0000 0.0000 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 16. (1.99994) CR ( 3)Al 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99997) CR ( 4)Al 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99993) CR ( 5)Al 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 19. (1.97822) LP ( 1)Br 2 s( 62.57%)p 0.60( 37.43%) 0.7910 0.0035 0.0000 0.0000 0.0002 0.0000 -0.6118 0.0008 20. (1.94603) LP ( 2)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0021 0.0003 0.0000 21. (1.97822) LP ( 1)Br 3 s( 62.57%)p 0.60( 37.43%) 0.7910 0.0035 0.0000 0.0000 -0.0002 0.0000 0.6118 -0.0008 22. (1.94603) LP ( 2)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0021 0.0003 0.0000 23. (1.97943) LP ( 1)Cl 4 s( 72.22%)p 0.38( 27.78%) 0.8498 -0.0046 -0.2398 -0.0016 -0.4693 -0.0031 -0.0001 0.0000 24. (1.92436) LP ( 2)Cl 4 s( 0.07%)p99.99( 99.93%) 0.0258 0.0000 -0.8704 0.0059 0.4915 -0.0032 0.0002 0.0000 25. (1.91899) LP ( 3)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 1.0000 -0.0088 26. (1.97943) LP ( 1)Cl 5 s( 72.22%)p 0.38( 27.78%) 0.8498 -0.0046 -0.2398 -0.0016 0.4693 0.0031 0.0001 0.0000 27. (1.92436) LP ( 2)Cl 5 s( 0.07%)p99.99( 99.93%) 0.0258 0.0000 -0.8704 0.0059 -0.4915 0.0032 -0.0002 0.0000 28. (1.91899) LP ( 3)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 -0.0003 0.0000 1.0000 -0.0088 29. (1.97943) LP ( 1)Cl 6 s( 72.22%)p 0.38( 27.78%) 0.8498 -0.0046 0.2398 0.0016 -0.4693 -0.0031 -0.0001 0.0000 30. (1.92436) LP ( 2)Cl 6 s( 0.07%)p99.99( 99.93%) 0.0258 0.0000 0.8704 -0.0059 0.4915 -0.0032 0.0000 0.0000 31. (1.91899) LP ( 3)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 -0.0002 0.0000 1.0000 -0.0088 32. (1.97943) LP ( 1)Cl 7 s( 72.22%)p 0.38( 27.78%) 0.8498 -0.0046 0.2398 0.0016 0.4693 0.0031 0.0001 0.0000 33. (1.92436) LP ( 2)Cl 7 s( 0.07%)p99.99( 99.93%) 0.0258 0.0000 0.8704 -0.0059 -0.4916 0.0032 0.0000 0.0000 34. (1.91899) LP ( 3)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 -0.0002 0.0000 1.0000 -0.0088 35. (0.02765) RY*( 1)Al 1 s( 0.14%)p99.99( 25.28%)d99.99( 74.57%) 0.0000 0.0000 0.0374 0.0041 0.0000 0.2053 -0.4590 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 0.8087 0.3029 36. (0.02511) RY*( 2)Al 1 s( 0.00%)p 1.00( 30.23%)d 2.31( 69.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.2204 -0.5037 -0.0003 0.8353 0.0000 0.0000 0.0000 37. (0.02237) RY*( 3)Al 1 s( 0.00%)p 1.00( 36.12%)d 1.77( 63.88%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1947 0.5686 0.0000 0.0000 0.0001 0.7993 0.0003 0.0000 0.0000 0.0000 38. (0.00924) RY*( 4)Al 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0003 0.0004 39. (0.00441) RY*( 5)Al 1 s( 0.00%)p 1.00( 67.34%)d 0.48( 32.66%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0466 0.8193 0.0000 0.0000 0.0002 -0.5715 -0.0002 0.0000 0.0000 0.0000 40. (0.00377) RY*( 6)Al 1 s( 9.82%)p 2.12( 20.83%)d 7.06( 69.35%) 0.0000 0.0000 0.0160 0.3130 0.0000 0.0292 -0.4554 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 -0.5137 0.6555 41. (0.00263) RY*( 7)Al 1 s( 0.00%)p 1.00( 74.04%)d 0.35( 25.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0341 0.8598 -0.0001 0.5095 0.0000 0.0000 0.0000 42. (0.00205) RY*( 8)Al 1 s( 4.39%)p11.05( 48.44%)d10.76( 47.18%) 0.0000 0.0000 -0.0182 0.2086 0.0000 -0.0634 -0.6931 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 -0.1245 -0.6755 43. (0.00104) RY*( 9)Al 1 s( 85.75%)p 0.12( 9.99%)d 0.05( 4.26%) 0.0000 0.0000 -0.0057 0.9260 0.0000 0.0375 0.3139 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1923 -0.0749 44. (0.00027) RY*( 1)Br 2 s( 55.68%)p 0.80( 44.32%) -0.0039 0.7462 0.0000 0.0000 0.0000 -0.0003 0.0001 0.6657 45. (0.00025) RY*( 2)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 0.0000 0.0001 0.0021 1.0000 0.0000 0.0004 46. (0.00015) RY*( 3)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0023 1.0000 0.0000 -0.0001 0.0000 0.0000 47. (0.00001) RY*( 4)Br 2 s( 44.32%)p 1.26( 55.68%) 48. (0.00027) RY*( 1)Br 3 s( 55.68%)p 0.80( 44.32%) -0.0039 0.7462 0.0000 0.0000 0.0000 0.0003 -0.0001 -0.6657 49. (0.00025) RY*( 2)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0001 0.0000 0.0000 0.0021 1.0000 0.0000 0.0003 50. (0.00015) RY*( 3)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0023 1.0000 0.0000 0.0000 0.0000 0.0000 51. (0.00001) RY*( 4)Br 3 s( 44.32%)p 1.26( 55.68%) 52. (0.00025) RY*( 1)Cl 4 s( 70.93%)p 0.41( 29.07%) 0.0031 0.8422 -0.0005 -0.3992 0.0014 -0.3625 0.0000 -0.0001 53. (0.00012) RY*( 2)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0088 1.0000 54. (0.00007) RY*( 3)Cl 4 s( 0.40%)p99.99( 99.60%) 55. (0.00004) RY*( 4)Cl 4 s( 28.67%)p 2.49( 71.33%) 56. (0.00025) RY*( 1)Cl 5 s( 70.93%)p 0.41( 29.07%) 0.0031 0.8422 -0.0005 -0.3992 -0.0014 0.3625 0.0000 0.0001 57. (0.00012) RY*( 2)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0088 1.0000 58. (0.00007) RY*( 3)Cl 5 s( 0.40%)p99.99( 99.60%) 59. (0.00004) RY*( 4)Cl 5 s( 28.67%)p 2.49( 71.33%) 60. (0.00025) RY*( 1)Cl 6 s( 70.93%)p 0.41( 29.07%) 0.0031 0.8422 0.0005 0.3992 0.0014 -0.3625 0.0000 -0.0001 61. (0.00012) RY*( 2)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0088 1.0000 62. (0.00007) RY*( 3)Cl 6 s( 0.40%)p99.99( 99.60%) 63. (0.00004) RY*( 4)Cl 6 s( 28.67%)p 2.49( 71.33%) 64. (0.00025) RY*( 1)Cl 7 s( 70.93%)p 0.41( 29.07%) 0.0031 0.8422 0.0005 0.3992 -0.0014 0.3625 0.0000 0.0001 65. (0.00012) RY*( 2)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0088 1.0000 66. (0.00007) RY*( 3)Cl 7 s( 0.40%)p99.99( 99.60%) 67. (0.00004) RY*( 4)Cl 7 s( 28.67%)p 2.49( 71.33%) 68. (0.02765) RY*( 1)Al 8 s( 0.14%)p99.99( 25.28%)d99.99( 74.57%) 0.0000 0.0000 0.0374 0.0041 0.0000 -0.2053 0.4590 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 0.8087 0.3029 69. (0.02511) RY*( 2)Al 8 s( 0.00%)p 1.00( 30.23%)d 2.31( 69.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0002 0.0000 -0.2204 0.5037 -0.0002 0.8353 0.0000 0.0000 0.0000 70. (0.02237) RY*( 3)Al 8 s( 0.00%)p 1.00( 36.12%)d 1.77( 63.88%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1947 -0.5686 0.0000 0.0001 -0.0002 0.7993 0.0002 0.0000 0.0000 0.0000 71. (0.00924) RY*( 4)Al 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0003 0.0005 72. (0.00441) RY*( 5)Al 8 s( 0.00%)p 1.00( 67.34%)d 0.48( 32.66%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0466 0.8193 0.0000 0.0000 0.0002 0.5715 0.0002 0.0000 0.0000 0.0000 73. (0.00377) RY*( 6)Al 8 s( 9.82%)p 2.12( 20.82%)d 7.06( 69.35%) 0.0000 0.0000 0.0160 0.3130 0.0000 -0.0292 0.4554 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 -0.5137 0.6555 74. (0.00263) RY*( 7)Al 8 s( 0.00%)p 1.00( 74.04%)d 0.35( 25.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0341 0.8598 0.0001 -0.5095 0.0000 0.0000 0.0000 75. (0.00205) RY*( 8)Al 8 s( 4.39%)p11.05( 48.44%)d10.76( 47.18%) 0.0000 0.0000 -0.0182 0.2086 0.0000 0.0634 0.6931 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 -0.1245 -0.6755 76. (0.00104) RY*( 9)Al 8 s( 85.75%)p 0.12( 9.99%)d 0.05( 4.26%) 0.0000 0.0000 -0.0057 0.9260 0.0000 -0.0375 -0.3139 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1923 -0.0749 77. (0.14286) BD*( 1)Al 1 -Br 2 ( 85.27%) 0.9234*Al 1 s( 19.92%)p 3.86( 76.97%)d 0.16( 3.11%) 0.0000 -0.0008 0.4459 0.0194 0.0002 -0.5391 -0.0231 0.0000 0.0002 0.0000 -0.0002 -0.6893 -0.0593 0.0000 0.1462 0.0000 0.0832 0.0530 ( 14.73%) -0.3838*Br 2 s( 18.72%)p 4.34( 81.28%) 0.4326 -0.0028 0.7071 -0.0017 -0.0002 0.0000 0.5593 0.0056 78. (0.14286) BD*( 1)Al 1 -Br 3 ( 85.27%) 0.9234*Al 1 s( 19.92%)p 3.86( 76.97%)d 0.16( 3.11%) 0.0000 -0.0008 0.4458 0.0194 0.0002 -0.5391 -0.0231 0.0000 -0.0002 0.0000 0.0002 0.6893 0.0593 0.0000 -0.1462 0.0000 0.0832 0.0530 ( 14.73%) -0.3838*Br 3 s( 18.72%)p 4.34( 81.28%) 0.4326 -0.0028 0.7071 -0.0017 0.0002 0.0000 -0.5593 -0.0056 79. (0.08908) BD*( 1)Al 1 -Cl 6 ( 82.63%) 0.9090*Al 1 s( 30.04%)p 2.23( 66.89%)d 0.10( 3.08%) 0.0000 0.0000 0.5479 -0.0122 0.0000 0.4304 0.0312 0.0000 -0.6928 -0.0523 0.0000 -0.0002 0.0000 -0.1315 0.0000 0.0001 -0.0888 -0.0746 ( 17.37%) -0.4168*Cl 6 s( 27.72%)p 2.61( 72.28%) 0.5264 0.0083 -0.4297 -0.0077 0.7333 0.0173 0.0002 0.0000 80. (0.08908) BD*( 1)Al 1 -Cl 7 ( 82.63%) 0.9090*Al 1 s( 30.04%)p 2.23( 66.89%)d 0.10( 3.08%) 0.0000 0.0000 0.5479 -0.0122 0.0000 0.4304 0.0312 0.0000 0.6928 0.0523 0.0000 0.0002 0.0000 0.1315 0.0000 0.0001 -0.0888 -0.0746 ( 17.37%) -0.4168*Cl 7 s( 27.72%)p 2.61( 72.28%) 0.5264 0.0083 -0.4297 -0.0077 -0.7333 -0.0173 -0.0002 0.0000 81. (0.14286) BD*( 1)Br 2 -Al 8 ( 14.73%) 0.3838*Br 2 s( 18.72%)p 4.34( 81.28%) 0.4326 -0.0028 -0.7071 0.0017 -0.0002 0.0000 0.5593 0.0056 ( 85.27%) -0.9234*Al 8 s( 19.92%)p 3.86( 76.97%)d 0.16( 3.11%) 0.0000 -0.0008 0.4458 0.0194 -0.0002 0.5391 0.0231 0.0000 0.0002 0.0000 -0.0002 -0.6893 -0.0593 0.0000 -0.1462 0.0000 0.0832 0.0530 82. (0.14286) BD*( 1)Br 3 -Al 8 ( 14.73%) 0.3838*Br 3 s( 18.72%)p 4.34( 81.28%) 0.4326 -0.0028 -0.7071 0.0017 0.0002 0.0000 -0.5593 -0.0056 ( 85.27%) -0.9234*Al 8 s( 19.92%)p 3.86( 76.97%)d 0.16( 3.11%) 0.0000 -0.0008 0.4459 0.0194 -0.0002 0.5391 0.0231 0.0000 -0.0002 0.0000 0.0002 0.6893 0.0593 0.0000 0.1462 0.0000 0.0832 0.0530 83. (0.08908) BD*( 1)Cl 4 -Al 8 ( 17.37%) 0.4168*Cl 4 s( 27.72%)p 2.61( 72.28%) -0.5264 -0.0083 -0.4297 -0.0077 -0.7333 -0.0173 -0.0002 0.0000 ( 82.63%) -0.9090*Al 8 s( 30.04%)p 2.23( 66.89%)d 0.10( 3.08%) 0.0000 0.0000 -0.5479 0.0122 0.0000 0.4304 0.0312 0.0000 0.6928 0.0523 0.0000 0.0002 0.0000 -0.1315 0.0000 -0.0001 0.0888 0.0746 84. (0.08908) BD*( 1)Cl 5 -Al 8 ( 17.37%) 0.4168*Cl 5 s( 27.72%)p 2.61( 72.28%) 0.5264 0.0083 0.4297 0.0077 -0.7333 -0.0173 -0.0002 0.0000 ( 82.63%) -0.9090*Al 8 s( 30.04%)p 2.23( 66.89%)d 0.10( 3.08%) 0.0000 0.0000 0.5479 -0.0122 0.0000 -0.4304 -0.0312 0.0000 0.6928 0.0523 0.0000 0.0002 0.0000 -0.1315 0.0000 0.0001 -0.0888 -0.0746 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 2 136.0 180.0 143.1 180.0 7.1 51.3 0.0 7.3 2. BD ( 1)Al 1 -Br 3 44.0 180.0 36.9 180.0 7.1 128.7 0.0 7.3 3. BD ( 1)Al 1 -Cl 6 90.0 299.5 90.0 301.8 2.3 -- -- -- 4. BD ( 1)Al 1 -Cl 7 90.0 60.5 90.0 58.2 2.3 -- -- -- 5. BD ( 1)Br 2 -Al 8 44.0 180.0 51.3 180.0 7.3 143.1 0.0 7.1 6. BD ( 1)Br 3 -Al 8 136.0 180.0 128.7 180.0 7.3 36.9 0.0 7.1 7. BD ( 1)Cl 4 -Al 8 90.0 60.5 -- -- -- 90.0 238.2 2.3 8. BD ( 1)Cl 5 -Al 8 90.0 299.5 -- -- -- 90.0 121.8 2.3 19. LP ( 1)Br 2 -- -- 180.0 0.0 -- -- -- -- 20. LP ( 2)Br 2 -- -- 90.0 90.0 -- -- -- -- 21. LP ( 1)Br 3 -- -- 0.0 0.0 -- -- -- -- 22. LP ( 2)Br 3 -- -- 90.0 90.0 -- -- -- -- 23. LP ( 1)Cl 4 -- -- 90.0 242.9 -- -- -- -- 24. LP ( 2)Cl 4 -- -- 90.0 150.5 -- -- -- -- 25. LP ( 3)Cl 4 -- -- 0.0 0.0 -- -- -- -- 26. LP ( 1)Cl 5 -- -- 90.0 117.1 -- -- -- -- 27. LP ( 2)Cl 5 -- -- 90.0 209.5 -- -- -- -- 28. LP ( 3)Cl 5 -- -- 0.0 0.0 -- -- -- -- 29. LP ( 1)Cl 6 -- -- 90.0 297.1 -- -- -- -- 30. LP ( 2)Cl 6 -- -- 90.0 29.5 -- -- -- -- 31. LP ( 3)Cl 6 -- -- 0.0 0.0 -- -- -- -- 32. LP ( 1)Cl 7 -- -- 90.0 62.9 -- -- -- -- 33. LP ( 2)Cl 7 -- -- 90.0 330.5 -- -- -- -- 34. LP ( 3)Cl 7 -- -- 0.0 0.0 -- -- -- -- 77. BD*( 1)Al 1 -Br 2 136.0 180.0 143.1 180.0 7.1 51.3 0.0 7.3 78. BD*( 1)Al 1 -Br 3 44.0 180.0 36.9 180.0 7.1 128.7 0.0 7.3 81. BD*( 1)Br 2 -Al 8 44.0 180.0 51.3 180.0 7.3 143.1 0.0 7.1 82. BD*( 1)Br 3 -Al 8 136.0 180.0 128.7 180.0 7.3 36.9 0.0 7.1 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 2 / 68. RY*( 1)Al 8 0.61 1.05 0.023 1. BD ( 1)Al 1 -Br 2 / 73. RY*( 6)Al 8 0.72 0.90 0.023 1. BD ( 1)Al 1 -Br 2 / 78. BD*( 1)Al 1 -Br 3 3.10 0.53 0.037 1. BD ( 1)Al 1 -Br 2 / 79. BD*( 1)Al 1 -Cl 6 1.98 0.65 0.033 1. BD ( 1)Al 1 -Br 2 / 80. BD*( 1)Al 1 -Cl 7 1.98 0.65 0.033 1. BD ( 1)Al 1 -Br 2 / 81. BD*( 1)Br 2 -Al 8 0.66 0.53 0.017 1. BD ( 1)Al 1 -Br 2 / 82. BD*( 1)Br 3 -Al 8 2.17 0.53 0.031 1. BD ( 1)Al 1 -Br 2 / 83. BD*( 1)Cl 4 -Al 8 0.68 0.65 0.019 1. BD ( 1)Al 1 -Br 2 / 84. BD*( 1)Cl 5 -Al 8 0.68 0.65 0.019 2. BD ( 1)Al 1 -Br 3 / 68. RY*( 1)Al 8 0.61 1.05 0.023 2. BD ( 1)Al 1 -Br 3 / 73. RY*( 6)Al 8 0.72 0.90 0.023 2. BD ( 1)Al 1 -Br 3 / 77. BD*( 1)Al 1 -Br 2 3.10 0.53 0.037 2. BD ( 1)Al 1 -Br 3 / 79. BD*( 1)Al 1 -Cl 6 1.98 0.65 0.033 2. BD ( 1)Al 1 -Br 3 / 80. BD*( 1)Al 1 -Cl 7 1.98 0.65 0.033 2. BD ( 1)Al 1 -Br 3 / 81. BD*( 1)Br 2 -Al 8 2.17 0.53 0.031 2. BD ( 1)Al 1 -Br 3 / 82. BD*( 1)Br 3 -Al 8 0.66 0.53 0.017 2. BD ( 1)Al 1 -Br 3 / 83. BD*( 1)Cl 4 -Al 8 0.68 0.65 0.019 2. BD ( 1)Al 1 -Br 3 / 84. BD*( 1)Cl 5 -Al 8 0.68 0.65 0.019 3. BD ( 1)Al 1 -Cl 6 / 77. BD*( 1)Al 1 -Br 2 2.30 0.62 0.035 3. BD ( 1)Al 1 -Cl 6 / 78. BD*( 1)Al 1 -Br 3 2.30 0.62 0.035 3. BD ( 1)Al 1 -Cl 6 / 80. BD*( 1)Al 1 -Cl 7 1.91 0.74 0.034 4. BD ( 1)Al 1 -Cl 7 / 77. BD*( 1)Al 1 -Br 2 2.30 0.62 0.035 4. BD ( 1)Al 1 -Cl 7 / 78. BD*( 1)Al 1 -Br 3 2.30 0.62 0.035 4. BD ( 1)Al 1 -Cl 7 / 79. BD*( 1)Al 1 -Cl 6 1.91 0.74 0.034 5. BD ( 1)Br 2 -Al 8 / 35. RY*( 1)Al 1 0.61 1.05 0.023 5. BD ( 1)Br 2 -Al 8 / 40. RY*( 6)Al 1 0.72 0.90 0.023 5. BD ( 1)Br 2 -Al 8 / 77. BD*( 1)Al 1 -Br 2 0.66 0.53 0.017 5. BD ( 1)Br 2 -Al 8 / 78. BD*( 1)Al 1 -Br 3 2.17 0.53 0.031 5. BD ( 1)Br 2 -Al 8 / 79. BD*( 1)Al 1 -Cl 6 0.68 0.65 0.019 5. BD ( 1)Br 2 -Al 8 / 80. BD*( 1)Al 1 -Cl 7 0.68 0.65 0.019 5. BD ( 1)Br 2 -Al 8 / 82. BD*( 1)Br 3 -Al 8 3.10 0.53 0.037 5. BD ( 1)Br 2 -Al 8 / 83. BD*( 1)Cl 4 -Al 8 1.98 0.65 0.033 5. BD ( 1)Br 2 -Al 8 / 84. BD*( 1)Cl 5 -Al 8 1.98 0.65 0.033 6. BD ( 1)Br 3 -Al 8 / 35. RY*( 1)Al 1 0.61 1.05 0.023 6. BD ( 1)Br 3 -Al 8 / 40. RY*( 6)Al 1 0.72 0.90 0.023 6. BD ( 1)Br 3 -Al 8 / 77. BD*( 1)Al 1 -Br 2 2.17 0.53 0.031 6. BD ( 1)Br 3 -Al 8 / 78. BD*( 1)Al 1 -Br 3 0.66 0.53 0.017 6. BD ( 1)Br 3 -Al 8 / 79. BD*( 1)Al 1 -Cl 6 0.68 0.65 0.019 6. BD ( 1)Br 3 -Al 8 / 80. BD*( 1)Al 1 -Cl 7 0.68 0.65 0.019 6. BD ( 1)Br 3 -Al 8 / 81. BD*( 1)Br 2 -Al 8 3.10 0.53 0.037 6. BD ( 1)Br 3 -Al 8 / 83. BD*( 1)Cl 4 -Al 8 1.98 0.65 0.033 6. BD ( 1)Br 3 -Al 8 / 84. BD*( 1)Cl 5 -Al 8 1.98 0.65 0.033 7. BD ( 1)Cl 4 -Al 8 / 81. BD*( 1)Br 2 -Al 8 2.30 0.62 0.035 7. BD ( 1)Cl 4 -Al 8 / 82. BD*( 1)Br 3 -Al 8 2.30 0.62 0.035 7. BD ( 1)Cl 4 -Al 8 / 84. BD*( 1)Cl 5 -Al 8 1.91 0.74 0.034 8. BD ( 1)Cl 5 -Al 8 / 81. BD*( 1)Br 2 -Al 8 2.30 0.62 0.035 8. BD ( 1)Cl 5 -Al 8 / 82. BD*( 1)Br 3 -Al 8 2.30 0.62 0.035 8. BD ( 1)Cl 5 -Al 8 / 83. BD*( 1)Cl 4 -Al 8 1.91 0.74 0.034 10. CR ( 2)Al 1 / 81. BD*( 1)Br 2 -Al 8 0.64 4.87 0.052 10. CR ( 2)Al 1 / 82. BD*( 1)Br 3 -Al 8 0.64 4.87 0.052 15. CR ( 2)Al 8 / 77. BD*( 1)Al 1 -Br 2 0.64 4.87 0.052 15. CR ( 2)Al 8 / 78. BD*( 1)Al 1 -Br 3 0.64 4.87 0.052 19. LP ( 1)Br 2 / 36. RY*( 2)Al 1 1.57 1.06 0.036 19. LP ( 1)Br 2 / 44. RY*( 1)Br 2 1.01 12.65 0.102 19. LP ( 1)Br 2 / 47. RY*( 4)Br 2 0.93 8.16 0.078 19. LP ( 1)Br 2 / 69. RY*( 2)Al 8 1.57 1.06 0.036 20. LP ( 2)Br 2 / 37. RY*( 3)Al 1 0.98 0.92 0.027 20. LP ( 2)Br 2 / 52. RY*( 1)Cl 4 0.59 7.64 0.061 20. LP ( 2)Br 2 / 56. RY*( 1)Cl 5 0.59 7.64 0.061 20. LP ( 2)Br 2 / 60. RY*( 1)Cl 6 0.59 7.64 0.061 20. LP ( 2)Br 2 / 64. RY*( 1)Cl 7 0.59 7.64 0.061 20. LP ( 2)Br 2 / 70. RY*( 3)Al 8 0.98 0.92 0.027 20. LP ( 2)Br 2 / 79. BD*( 1)Al 1 -Cl 6 3.53 0.47 0.037 20. LP ( 2)Br 2 / 80. BD*( 1)Al 1 -Cl 7 3.53 0.47 0.037 20. LP ( 2)Br 2 / 83. BD*( 1)Cl 4 -Al 8 3.53 0.47 0.037 20. LP ( 2)Br 2 / 84. BD*( 1)Cl 5 -Al 8 3.53 0.47 0.037 21. LP ( 1)Br 3 / 36. RY*( 2)Al 1 1.57 1.06 0.036 21. LP ( 1)Br 3 / 48. RY*( 1)Br 3 1.01 12.65 0.102 21. LP ( 1)Br 3 / 51. RY*( 4)Br 3 0.93 8.16 0.078 21. LP ( 1)Br 3 / 69. RY*( 2)Al 8 1.57 1.06 0.036 22. LP ( 2)Br 3 / 37. RY*( 3)Al 1 0.98 0.92 0.027 22. LP ( 2)Br 3 / 52. RY*( 1)Cl 4 0.59 7.64 0.061 22. LP ( 2)Br 3 / 56. RY*( 1)Cl 5 0.59 7.64 0.061 22. LP ( 2)Br 3 / 60. RY*( 1)Cl 6 0.59 7.64 0.061 22. LP ( 2)Br 3 / 64. RY*( 1)Cl 7 0.59 7.64 0.061 22. LP ( 2)Br 3 / 70. RY*( 3)Al 8 0.98 0.92 0.027 22. LP ( 2)Br 3 / 79. BD*( 1)Al 1 -Cl 6 3.53 0.47 0.037 22. LP ( 2)Br 3 / 80. BD*( 1)Al 1 -Cl 7 3.53 0.47 0.037 22. LP ( 2)Br 3 / 83. BD*( 1)Cl 4 -Al 8 3.53 0.47 0.037 22. LP ( 2)Br 3 / 84. BD*( 1)Cl 5 -Al 8 3.53 0.47 0.037 23. LP ( 1)Cl 4 / 52. RY*( 1)Cl 4 0.84 7.92 0.073 23. LP ( 1)Cl 4 / 55. RY*( 4)Cl 4 0.52 2.47 0.032 23. LP ( 1)Cl 4 / 68. RY*( 1)Al 8 0.55 1.14 0.022 23. LP ( 1)Cl 4 / 70. RY*( 3)Al 8 2.03 1.19 0.044 23. LP ( 1)Cl 4 / 72. RY*( 5)Al 8 0.59 0.90 0.021 23. LP ( 1)Cl 4 / 84. BD*( 1)Cl 5 -Al 8 1.10 0.75 0.026 24. LP ( 2)Cl 4 / 56. RY*( 1)Cl 5 0.83 7.62 0.072 24. LP ( 2)Cl 4 / 59. RY*( 4)Cl 5 0.53 2.18 0.031 24. LP ( 2)Cl 4 / 68. RY*( 1)Al 8 3.15 0.84 0.047 24. LP ( 2)Cl 4 / 70. RY*( 3)Al 8 1.07 0.90 0.028 24. LP ( 2)Cl 4 / 81. BD*( 1)Br 2 -Al 8 3.32 0.33 0.030 24. LP ( 2)Cl 4 / 82. BD*( 1)Br 3 -Al 8 3.32 0.33 0.030 24. LP ( 2)Cl 4 / 84. BD*( 1)Cl 5 -Al 8 7.90 0.45 0.054 25. LP ( 3)Cl 4 / 69. RY*( 2)Al 8 2.05 0.79 0.036 25. LP ( 3)Cl 4 / 71. RY*( 4)Al 8 1.81 0.75 0.034 25. LP ( 3)Cl 4 / 81. BD*( 1)Br 2 -Al 8 6.85 0.33 0.043 25. LP ( 3)Cl 4 / 82. BD*( 1)Br 3 -Al 8 6.85 0.33 0.043 26. LP ( 1)Cl 5 / 56. RY*( 1)Cl 5 0.84 7.92 0.073 26. LP ( 1)Cl 5 / 59. RY*( 4)Cl 5 0.52 2.47 0.032 26. LP ( 1)Cl 5 / 68. RY*( 1)Al 8 0.55 1.14 0.022 26. LP ( 1)Cl 5 / 70. RY*( 3)Al 8 2.03 1.19 0.044 26. LP ( 1)Cl 5 / 72. RY*( 5)Al 8 0.59 0.90 0.021 26. LP ( 1)Cl 5 / 83. BD*( 1)Cl 4 -Al 8 1.10 0.75 0.026 27. LP ( 2)Cl 5 / 52. RY*( 1)Cl 4 0.83 7.62 0.072 27. LP ( 2)Cl 5 / 55. RY*( 4)Cl 4 0.53 2.18 0.031 27. LP ( 2)Cl 5 / 68. RY*( 1)Al 8 3.15 0.84 0.047 27. LP ( 2)Cl 5 / 70. RY*( 3)Al 8 1.07 0.90 0.028 27. LP ( 2)Cl 5 / 81. BD*( 1)Br 2 -Al 8 3.32 0.33 0.030 27. LP ( 2)Cl 5 / 82. BD*( 1)Br 3 -Al 8 3.32 0.33 0.030 27. LP ( 2)Cl 5 / 83. BD*( 1)Cl 4 -Al 8 7.90 0.45 0.054 28. LP ( 3)Cl 5 / 69. RY*( 2)Al 8 2.05 0.79 0.036 28. LP ( 3)Cl 5 / 71. RY*( 4)Al 8 1.81 0.75 0.034 28. LP ( 3)Cl 5 / 81. BD*( 1)Br 2 -Al 8 6.85 0.33 0.043 28. LP ( 3)Cl 5 / 82. BD*( 1)Br 3 -Al 8 6.85 0.33 0.043 29. LP ( 1)Cl 6 / 35. RY*( 1)Al 1 0.55 1.14 0.022 29. LP ( 1)Cl 6 / 37. RY*( 3)Al 1 2.03 1.19 0.044 29. LP ( 1)Cl 6 / 39. RY*( 5)Al 1 0.59 0.90 0.021 29. LP ( 1)Cl 6 / 60. RY*( 1)Cl 6 0.84 7.92 0.073 29. LP ( 1)Cl 6 / 63. RY*( 4)Cl 6 0.52 2.47 0.032 29. LP ( 1)Cl 6 / 80. BD*( 1)Al 1 -Cl 7 1.10 0.75 0.026 30. LP ( 2)Cl 6 / 35. RY*( 1)Al 1 3.15 0.84 0.047 30. LP ( 2)Cl 6 / 37. RY*( 3)Al 1 1.07 0.90 0.028 30. LP ( 2)Cl 6 / 64. RY*( 1)Cl 7 0.83 7.62 0.072 30. LP ( 2)Cl 6 / 67. RY*( 4)Cl 7 0.53 2.18 0.031 30. LP ( 2)Cl 6 / 77. BD*( 1)Al 1 -Br 2 3.32 0.33 0.030 30. LP ( 2)Cl 6 / 78. BD*( 1)Al 1 -Br 3 3.32 0.33 0.030 30. LP ( 2)Cl 6 / 80. BD*( 1)Al 1 -Cl 7 7.90 0.45 0.054 31. LP ( 3)Cl 6 / 36. RY*( 2)Al 1 2.05 0.79 0.036 31. LP ( 3)Cl 6 / 38. RY*( 4)Al 1 1.81 0.75 0.034 31. LP ( 3)Cl 6 / 77. BD*( 1)Al 1 -Br 2 6.85 0.33 0.043 31. LP ( 3)Cl 6 / 78. BD*( 1)Al 1 -Br 3 6.84 0.33 0.043 32. LP ( 1)Cl 7 / 35. RY*( 1)Al 1 0.55 1.14 0.022 32. LP ( 1)Cl 7 / 37. RY*( 3)Al 1 2.03 1.19 0.044 32. LP ( 1)Cl 7 / 39. RY*( 5)Al 1 0.59 0.90 0.021 32. LP ( 1)Cl 7 / 64. RY*( 1)Cl 7 0.84 7.92 0.073 32. LP ( 1)Cl 7 / 67. RY*( 4)Cl 7 0.52 2.47 0.032 32. LP ( 1)Cl 7 / 79. BD*( 1)Al 1 -Cl 6 1.10 0.75 0.026 33. LP ( 2)Cl 7 / 35. RY*( 1)Al 1 3.15 0.84 0.047 33. LP ( 2)Cl 7 / 37. RY*( 3)Al 1 1.07 0.90 0.028 33. LP ( 2)Cl 7 / 60. RY*( 1)Cl 6 0.83 7.62 0.072 33. LP ( 2)Cl 7 / 63. RY*( 4)Cl 6 0.53 2.18 0.031 33. LP ( 2)Cl 7 / 77. BD*( 1)Al 1 -Br 2 3.32 0.33 0.030 33. LP ( 2)Cl 7 / 78. BD*( 1)Al 1 -Br 3 3.32 0.33 0.030 33. LP ( 2)Cl 7 / 79. BD*( 1)Al 1 -Cl 6 7.90 0.45 0.054 34. LP ( 3)Cl 7 / 36. RY*( 2)Al 1 2.05 0.79 0.036 34. LP ( 3)Cl 7 / 38. RY*( 4)Al 1 1.81 0.75 0.034 34. LP ( 3)Cl 7 / 77. BD*( 1)Al 1 -Br 2 6.84 0.33 0.043 34. LP ( 3)Cl 7 / 78. BD*( 1)Al 1 -Br 3 6.85 0.33 0.043 77. BD*( 1)Al 1 -Br 2 / 36. RY*( 2)Al 1 0.95 0.46 0.064 77. BD*( 1)Al 1 -Br 2 / 44. RY*( 1)Br 2 0.93 12.05 0.354 77. BD*( 1)Al 1 -Br 2 / 47. RY*( 4)Br 2 0.72 7.56 0.247 77. BD*( 1)Al 1 -Br 2 / 79. BD*( 1)Al 1 -Cl 6 1.71 0.12 0.037 77. BD*( 1)Al 1 -Br 2 / 80. BD*( 1)Al 1 -Cl 7 1.71 0.12 0.037 78. BD*( 1)Al 1 -Br 3 / 36. RY*( 2)Al 1 0.95 0.46 0.064 78. BD*( 1)Al 1 -Br 3 / 48. RY*( 1)Br 3 0.93 12.05 0.354 78. BD*( 1)Al 1 -Br 3 / 51. RY*( 4)Br 3 0.72 7.56 0.247 78. BD*( 1)Al 1 -Br 3 / 79. BD*( 1)Al 1 -Cl 6 1.71 0.12 0.037 78. BD*( 1)Al 1 -Br 3 / 80. BD*( 1)Al 1 -Cl 7 1.71 0.12 0.037 81. BD*( 1)Br 2 -Al 8 / 44. RY*( 1)Br 2 0.93 12.05 0.354 81. BD*( 1)Br 2 -Al 8 / 47. RY*( 4)Br 2 0.72 7.56 0.247 81. BD*( 1)Br 2 -Al 8 / 69. RY*( 2)Al 8 0.95 0.46 0.064 81. BD*( 1)Br 2 -Al 8 / 83. BD*( 1)Cl 4 -Al 8 1.71 0.12 0.037 81. BD*( 1)Br 2 -Al 8 / 84. BD*( 1)Cl 5 -Al 8 1.71 0.12 0.037 82. BD*( 1)Br 3 -Al 8 / 48. RY*( 1)Br 3 0.93 12.05 0.354 82. BD*( 1)Br 3 -Al 8 / 51. RY*( 4)Br 3 0.72 7.56 0.247 82. BD*( 1)Br 3 -Al 8 / 69. RY*( 2)Al 8 0.95 0.46 0.064 82. BD*( 1)Br 3 -Al 8 / 83. BD*( 1)Cl 4 -Al 8 1.71 0.12 0.037 82. BD*( 1)Br 3 -Al 8 / 84. BD*( 1)Cl 5 -Al 8 1.71 0.12 0.037 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Al2Cl4Br2) 1. BD ( 1)Al 1 -Br 2 1.95995 -0.54307 78(g),82(v),79(g),80(g) 73(v),81(g),83(v),84(v) 68(v) 2. BD ( 1)Al 1 -Br 3 1.95995 -0.54307 77(g),81(v),79(g),80(g) 73(v),82(g),83(v),84(v) 68(v) 3. BD ( 1)Al 1 -Cl 6 1.97353 -0.62657 78(g),77(g),80(g) 4. BD ( 1)Al 1 -Cl 7 1.97353 -0.62657 77(g),78(g),79(g) 5. BD ( 1)Br 2 -Al 8 1.95995 -0.54307 82(g),78(v),83(g),84(g) 40(v),77(g),79(v),80(v) 35(v) 6. BD ( 1)Br 3 -Al 8 1.95995 -0.54307 81(g),77(v),83(g),84(g) 40(v),78(g),79(v),80(v) 35(v) 7. BD ( 1)Cl 4 -Al 8 1.97353 -0.62657 81(g),82(g),84(g) 8. BD ( 1)Cl 5 -Al 8 1.97353 -0.62657 81(g),82(g),83(g) 9. CR ( 1)Al 1 2.00000 -55.51947 10. CR ( 2)Al 1 1.99964 -4.87451 81(v),82(v) 11. CR ( 3)Al 1 1.99994 -2.80874 12. CR ( 4)Al 1 1.99997 -2.80565 13. CR ( 5)Al 1 1.99993 -2.81031 14. CR ( 1)Al 8 2.00000 -55.51947 15. CR ( 2)Al 8 1.99964 -4.87451 77(v),78(v) 16. CR ( 3)Al 8 1.99994 -2.80874 17. CR ( 4)Al 8 1.99997 -2.80565 18. CR ( 5)Al 8 1.99993 -2.81031 19. LP ( 1)Br 2 1.97822 -0.60801 69(v),36(v),44(g),47(g) 20. LP ( 2)Br 2 1.94603 -0.36131 79(v),80(v),83(v),84(v) 37(v),70(v),52(r),56(r) 60(r),64(r) 21. LP ( 1)Br 3 1.97822 -0.60801 36(v),69(v),48(g),51(g) 22. LP ( 2)Br 3 1.94603 -0.36131 79(v),80(v),83(v),84(v) 37(v),70(v),52(r),56(r) 60(r),64(r) 23. LP ( 1)Cl 4 1.97943 -0.63458 70(v),84(v),52(g),72(v) 68(v),55(g) 24. LP ( 2)Cl 4 1.92436 -0.34114 84(v),81(v),82(v),68(v) 70(v),56(r),59(r) 25. LP ( 3)Cl 4 1.91899 -0.34284 82(v),81(v),69(v),71(v) 26. LP ( 1)Cl 5 1.97943 -0.63458 70(v),83(v),56(g),72(v) 68(v),59(g) 27. LP ( 2)Cl 5 1.92436 -0.34114 83(v),82(v),81(v),68(v) 70(v),52(r),55(r) 28. LP ( 3)Cl 5 1.91899 -0.34284 81(v),82(v),69(v),71(v) 29. LP ( 1)Cl 6 1.97943 -0.63458 37(v),80(v),60(g),39(v) 35(v),63(g) 30. LP ( 2)Cl 6 1.92436 -0.34114 80(v),78(v),77(v),35(v) 37(v),64(r),67(r) 31. LP ( 3)Cl 6 1.91899 -0.34284 77(v),78(v),36(v),38(v) 32. LP ( 1)Cl 7 1.97943 -0.63458 37(v),79(v),64(g),39(v) 35(v),67(g) 33. LP ( 2)Cl 7 1.92436 -0.34114 79(v),77(v),78(v),35(v) 37(v),60(r),63(r) 34. LP ( 3)Cl 7 1.91899 -0.34284 78(v),77(v),36(v),38(v) 35. RY*( 1)Al 1 0.02765 0.50294 36. RY*( 2)Al 1 0.02511 0.44901 37. RY*( 3)Al 1 0.02237 0.55790 38. RY*( 4)Al 1 0.00924 0.40857 39. RY*( 5)Al 1 0.00441 0.26544 40. RY*( 6)Al 1 0.00377 0.36098 41. RY*( 7)Al 1 0.00263 0.23850 42. RY*( 8)Al 1 0.00205 0.30859 43. RY*( 9)Al 1 0.00104 0.26895 44. RY*( 1)Br 2 0.00027 12.04269 45. RY*( 2)Br 2 0.00025 0.56297 46. RY*( 3)Br 2 0.00015 0.70235 47. RY*( 4)Br 2 0.00001 7.55114 48. RY*( 1)Br 3 0.00027 12.04265 49. RY*( 2)Br 3 0.00025 0.56297 50. RY*( 3)Br 3 0.00015 0.70235 51. RY*( 4)Br 3 0.00001 7.55119 52. RY*( 1)Cl 4 0.00025 7.28282 53. RY*( 2)Cl 4 0.00012 0.73064 54. RY*( 3)Cl 4 0.00007 0.77351 55. RY*( 4)Cl 4 0.00004 1.83625 56. RY*( 1)Cl 5 0.00025 7.28286 57. RY*( 2)Cl 5 0.00012 0.73064 58. RY*( 3)Cl 5 0.00007 0.77351 59. RY*( 4)Cl 5 0.00004 1.83623 60. RY*( 1)Cl 6 0.00025 7.28283 61. RY*( 2)Cl 6 0.00012 0.73064 62. RY*( 3)Cl 6 0.00007 0.77351 63. RY*( 4)Cl 6 0.00004 1.83624 64. RY*( 1)Cl 7 0.00025 7.28283 65. RY*( 2)Cl 7 0.00012 0.73064 66. RY*( 3)Cl 7 0.00007 0.77351 67. RY*( 4)Cl 7 0.00004 1.83624 68. RY*( 1)Al 8 0.02765 0.50294 69. RY*( 2)Al 8 0.02511 0.44901 70. RY*( 3)Al 8 0.02237 0.55789 71. RY*( 4)Al 8 0.00924 0.40857 72. RY*( 5)Al 8 0.00441 0.26544 73. RY*( 6)Al 8 0.00377 0.36098 74. RY*( 7)Al 8 0.00263 0.23850 75. RY*( 8)Al 8 0.00205 0.30859 76. RY*( 9)Al 8 0.00104 0.26895 77. BD*( 1)Al 1 -Br 2 0.14286 -0.00816 82(v),78(g),81(g),79(g) 80(g),44(g),36(g),47(g) 78. BD*( 1)Al 1 -Br 3 0.14286 -0.00816 81(v),77(g),82(g),80(g) 79(g),48(g),36(g),51(g) 79. BD*( 1)Al 1 -Cl 6 0.08908 0.11066 80. BD*( 1)Al 1 -Cl 7 0.08908 0.11066 81. BD*( 1)Br 2 -Al 8 0.14286 -0.00816 78(v),82(g),77(g),83(g) 84(g),44(g),69(g),47(g) 82. BD*( 1)Br 3 -Al 8 0.14286 -0.00816 77(v),81(g),78(g),83(g) 84(g),48(g),69(g),51(g) 83. BD*( 1)Cl 4 -Al 8 0.08908 0.11066 84. BD*( 1)Cl 5 -Al 8 0.08908 0.11066 ------------------------------- Total Lewis 162.87247 ( 99.3125%) Valence non-Lewis 0.92776 ( 0.5657%) Rydberg non-Lewis 0.19977 ( 0.1218%) ------------------------------- Total unit 1 164.00000 (100.0000%) Charge unit 1 0.00000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 595 LenP2D= 2208. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.0033 -1.6013 0.0011 0.0014 0.0017 2.9567 Low frequencies --- 16.8954 62.3893 84.7666 Diagonal vibrational polarizability: 105.7235128 86.9446543 57.1317863 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 16.8954 62.3893 84.7666 Red. masses -- 41.0458 34.9689 47.8333 Frc consts -- 0.0069 0.0802 0.2025 IR Inten -- 0.5772 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 35 0.00 0.26 0.00 0.00 0.00 0.00 0.00 -0.38 0.00 3 35 0.00 0.26 0.00 0.00 0.00 0.00 0.00 0.38 0.00 4 17 0.37 -0.27 0.00 0.00 0.00 0.50 0.00 0.00 -0.42 5 17 -0.37 -0.27 0.00 0.00 0.00 -0.50 0.00 0.00 0.42 6 17 -0.37 -0.27 0.00 0.00 0.00 -0.50 0.00 0.00 -0.42 7 17 0.37 -0.27 0.00 0.00 0.00 0.50 0.00 0.00 0.42 8 13 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 5 6 A A A Frequencies -- 86.7954 105.9695 110.2253 Red. masses -- 36.0895 44.2711 32.7326 Frc consts -- 0.1602 0.2929 0.2343 IR Inten -- 0.0000 6.9207 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 -0.20 0.00 0.00 0.00 0.00 0.15 0.00 -0.37 0.00 2 35 0.00 0.00 -0.14 0.00 0.00 0.33 0.00 0.00 0.00 3 35 0.00 0.00 0.14 0.00 0.00 0.33 0.00 0.00 0.00 4 17 0.45 -0.13 0.00 0.00 0.00 -0.43 0.39 0.17 0.00 5 17 0.45 0.13 0.00 0.00 0.00 -0.43 -0.39 0.17 0.00 6 17 -0.45 -0.13 0.00 0.00 0.00 -0.43 0.39 -0.17 0.00 7 17 -0.45 0.13 0.00 0.00 0.00 -0.43 -0.39 -0.17 0.00 8 13 0.20 0.00 0.00 0.00 0.00 0.15 0.00 0.37 0.00 7 8 9 A A A Frequencies -- 124.7567 132.6975 137.4403 Red. masses -- 40.8764 47.0038 39.3092 Frc consts -- 0.3748 0.4877 0.4375 IR Inten -- 9.9180 0.0000 7.2800 Atom AN X Y Z X Y Z X Y Z 1 13 0.14 0.00 0.00 0.00 0.00 0.30 0.00 -0.34 0.00 2 35 0.27 0.00 0.00 0.39 0.00 0.00 0.00 0.27 0.00 3 35 0.27 0.00 0.00 -0.39 0.00 0.00 0.00 0.27 0.00 4 17 -0.35 0.28 0.00 0.00 0.00 0.36 -0.36 -0.17 0.00 5 17 -0.35 -0.28 0.00 0.00 0.00 0.36 0.36 -0.17 0.00 6 17 -0.35 -0.28 0.00 0.00 0.00 -0.36 0.36 -0.17 0.00 7 17 -0.35 0.28 0.00 0.00 0.00 -0.36 -0.36 -0.17 0.00 8 13 0.14 0.00 0.00 0.00 0.00 -0.30 0.00 -0.34 0.00 10 11 12 A A A Frequencies -- 162.6850 201.9578 241.0848 Red. masses -- 53.2173 30.9503 37.2360 Frc consts -- 0.8298 0.7438 1.2751 IR Inten -- 0.0000 0.0000 95.9881 Atom AN X Y Z X Y Z X Y Z 1 13 0.30 0.00 0.00 0.00 0.00 0.68 -0.46 0.00 0.00 2 35 0.00 0.00 0.47 -0.20 0.00 0.00 0.25 0.00 0.00 3 35 0.00 0.00 -0.47 0.20 0.00 0.00 0.25 0.00 0.00 4 17 0.14 -0.27 0.00 0.00 0.00 0.02 -0.11 -0.32 0.00 5 17 0.14 0.27 0.00 0.00 0.00 0.02 -0.11 0.32 0.00 6 17 -0.14 -0.27 0.00 0.00 0.00 -0.02 -0.11 0.32 0.00 7 17 -0.14 0.27 0.00 0.00 0.00 -0.02 -0.11 -0.32 0.00 8 13 -0.30 0.00 0.00 0.00 0.00 -0.68 -0.46 0.00 0.00 13 14 15 A A A Frequencies -- 246.2195 346.5956 464.2197 Red. masses -- 37.0150 30.3083 30.4327 Frc consts -- 1.3221 2.1452 3.8640 IR Inten -- 0.0000 180.9948 353.3942 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 -0.54 0.00 0.00 2 35 0.00 0.00 0.24 0.00 0.00 -0.18 0.03 0.00 0.00 3 35 0.00 0.00 -0.24 0.00 0.00 -0.18 0.03 0.00 0.00 4 17 0.11 0.34 0.00 0.00 0.00 -0.06 0.17 0.27 0.00 5 17 0.11 -0.34 0.00 0.00 0.00 -0.06 0.17 -0.27 0.00 6 17 -0.11 0.34 0.00 0.00 0.00 -0.06 0.17 -0.27 0.00 7 17 -0.11 -0.34 0.00 0.00 0.00 -0.06 0.17 0.27 0.00 8 13 0.43 0.00 0.00 0.00 0.00 0.68 -0.54 0.00 0.00 16 17 18 A A A Frequencies -- 490.3641 599.1818 606.8789 Red. masses -- 29.9297 29.1475 29.0893 Frc consts -- 4.2402 6.1655 6.3123 IR Inten -- 0.0000 0.0000 303.1827 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 35 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 -0.01 0.00 3 35 0.00 0.00 0.03 0.00 0.00 0.00 0.00 -0.01 0.00 4 17 0.16 0.25 0.00 0.12 0.23 0.00 -0.12 -0.23 0.00 5 17 0.16 -0.25 0.00 -0.12 0.23 0.00 0.12 -0.23 0.00 6 17 -0.16 0.25 0.00 0.12 -0.23 0.00 0.12 -0.23 0.00 7 17 -0.16 -0.25 0.00 -0.12 -0.23 0.00 -0.12 -0.23 0.00 8 13 -0.57 0.00 0.00 0.00 -0.60 0.00 0.00 0.61 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 35 and mass 78.91834 Atom 3 has atomic number 35 and mass 78.91834 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 17 and mass 34.96885 Atom 6 has atomic number 17 and mass 34.96885 Atom 7 has atomic number 17 and mass 34.96885 Atom 8 has atomic number 13 and mass 26.98154 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3480.872256063.963206182.79587 X 1.00000 0.00000 0.00000 Y 0.00000 -0.00037 1.00000 Z 0.00000 1.00000 0.00037 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02488 0.01428 0.01401 Rotational constants (GHZ): 0.51847 0.29762 0.29190 Zero-point vibrational energy 25247.9 (Joules/Mol) 6.03440 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 24.31 89.76 121.96 124.88 152.47 (Kelvin) 158.59 179.50 190.92 197.75 234.07 290.57 346.87 354.25 498.67 667.91 705.52 862.09 873.16 Zero-point correction= 0.009616 (Hartree/Particle) Thermal correction to Energy= 0.022490 Thermal correction to Enthalpy= 0.023434 Thermal correction to Gibbs Free Energy= -0.034831 Sum of electronic and zero-point Energies= -571.423214 Sum of electronic and thermal Energies= -571.410341 Sum of electronic and thermal Enthalpies= -571.409397 Sum of electronic and thermal Free Energies= -571.467662 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.113 36.994 122.629 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.234 Vibrational 12.335 31.032 45.928 Vibration 1 0.593 1.986 6.969 Vibration 2 0.597 1.972 4.380 Vibration 3 0.601 1.960 3.777 Vibration 4 0.601 1.958 3.731 Vibration 5 0.605 1.944 3.341 Vibration 6 0.606 1.941 3.265 Vibration 7 0.610 1.928 3.025 Vibration 8 0.613 1.921 2.907 Vibration 9 0.614 1.916 2.839 Vibration 10 0.623 1.888 2.518 Vibration 11 0.639 1.837 2.115 Vibration 12 0.658 1.777 1.795 Vibration 13 0.661 1.769 1.757 Vibration 14 0.725 1.582 1.182 Vibration 15 0.822 1.329 0.754 Vibration 16 0.846 1.271 0.683 Vibration 17 0.957 1.034 0.451 Vibration 18 0.966 1.017 0.438 Q Log10(Q) Ln(Q) Total Bot 0.104943D+17 16.020951 36.889604 Total V=0 0.278094D+21 20.444191 47.074490 Vib (Bot) 0.989971D+01 0.995623 2.292506 Vib (Bot) 1 0.122618D+02 1.088554 2.506488 Vib (Bot) 2 0.330897D+01 0.519693 1.196637 Vib (Bot) 3 0.242769D+01 0.385193 0.886940 Vib (Bot) 4 0.237015D+01 0.374775 0.862952 Vib (Bot) 5 0.193437D+01 0.286539 0.659781 Vib (Bot) 6 0.185803D+01 0.269053 0.619517 Vib (Bot) 7 0.163621D+01 0.213839 0.492383 Vib (Bot) 8 0.153527D+01 0.186184 0.428705 Vib (Bot) 9 0.148046D+01 0.170397 0.392353 Vib (Bot) 10 0.124165D+01 0.093998 0.216439 Vib (Bot) 11 0.986570D+00 -0.005872 -0.013521 Vib (Bot) 12 0.812924D+00 -0.089950 -0.207117 Vib (Bot) 13 0.794085D+00 -0.100133 -0.230565 Vib (Bot) 14 0.533492D+00 -0.272872 -0.628312 Vib (Bot) 15 0.365114D+00 -0.437571 -1.007545 Vib (Bot) 16 0.338021D+00 -0.471057 -1.084648 Vib (Bot) 17 0.249416D+00 -0.603076 -1.388634 Vib (Bot) 18 0.244303D+00 -0.612071 -1.409346 Vib (V=0) 0.262339D+06 5.418862 12.477391 Vib (V=0) 1 0.127720D+02 1.106258 2.547254 Vib (V=0) 2 0.384653D+01 0.585069 1.347172 Vib (V=0) 3 0.297865D+01 0.474019 1.091469 Vib (V=0) 4 0.292231D+01 0.465727 1.072376 Vib (V=0) 5 0.249794D+01 0.397583 0.915468 Vib (V=0) 6 0.242413D+01 0.384556 0.885473 Vib (V=0) 7 0.221090D+01 0.344569 0.793400 Vib (V=0) 8 0.211464D+01 0.325235 0.748882 Vib (V=0) 9 0.206261D+01 0.314418 0.723974 Vib (V=0) 10 0.183854D+01 0.264473 0.608971 Vib (V=0) 11 0.160604D+01 0.205756 0.473770 Vib (V=0) 12 0.145438D+01 0.162679 0.374581 Vib (V=0) 13 0.143839D+01 0.157876 0.363522 Vib (V=0) 14 0.123117D+01 0.090319 0.207967 Vib (V=0) 15 0.111912D+01 0.048876 0.112542 Vib (V=0) 16 0.110354D+01 0.042787 0.098521 Vib (V=0) 17 0.105876D+01 0.024796 0.057095 Vib (V=0) 18 0.105649D+01 0.023866 0.054955 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.408942D+07 6.611661 15.223912 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000012662 0.000000137 0.000000367 2 35 0.000000075 0.000000240 -0.000030368 3 35 -0.000000158 -0.000000151 0.000030258 4 17 -0.000026850 -0.000024636 0.000000200 5 17 -0.000026018 0.000023411 -0.000000176 6 17 0.000026640 -0.000024132 -0.000000436 7 17 0.000026673 0.000024065 0.000000295 8 13 0.000012300 0.000001066 -0.000000140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030368 RMS 0.000017424 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000052637 RMS 0.000023701 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 --- 0.00176 0.02388 0.03254 0.03698 0.03866 Eigenvalues --- 0.04705 0.05543 0.06144 0.06210 0.06906 Eigenvalues --- 0.07077 0.08579 0.08903 0.10673 0.16322 Eigenvalues --- 0.16465 0.16967 0.17269 Angle between quadratic step and forces= 18.31 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00063829 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.69340 0.00000 0.00000 -0.00007 -0.00007 4.69332 R2 4.69341 0.00000 0.00000 -0.00008 -0.00008 4.69332 R3 3.98202 -0.00003 0.00000 -0.00019 -0.00019 3.98184 R4 3.98202 -0.00003 0.00000 -0.00019 -0.00019 3.98184 R5 4.69341 0.00000 0.00000 -0.00008 -0.00008 4.69332 R6 4.69340 0.00000 0.00000 -0.00007 -0.00007 4.69332 R7 3.98203 -0.00003 0.00000 -0.00019 -0.00019 3.98184 R8 3.98202 -0.00003 0.00000 -0.00018 -0.00018 3.98184 A1 1.60615 0.00005 0.00000 0.00051 0.00051 1.60666 A2 1.91954 -0.00002 0.00000 -0.00023 -0.00023 1.91931 A3 1.91952 -0.00002 0.00000 -0.00020 -0.00020 1.91931 A4 1.91951 -0.00002 0.00000 -0.00020 -0.00020 1.91931 A5 1.91954 -0.00002 0.00000 -0.00023 -0.00023 1.91931 A6 2.11278 0.00002 0.00000 0.00037 0.00037 2.11315 A7 1.53545 -0.00005 0.00000 -0.00051 -0.00051 1.53494 A8 1.53545 -0.00005 0.00000 -0.00051 -0.00051 1.53494 A9 1.60615 0.00005 0.00000 0.00051 0.00051 1.60666 A10 1.91952 -0.00002 0.00000 -0.00021 -0.00021 1.91931 A11 1.91953 -0.00002 0.00000 -0.00022 -0.00022 1.91931 A12 1.91953 -0.00002 0.00000 -0.00022 -0.00022 1.91931 A13 1.91952 -0.00002 0.00000 -0.00021 -0.00021 1.91931 A14 2.11279 0.00002 0.00000 0.00036 0.00036 2.11315 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 1.95698 0.00000 0.00000 -0.00005 -0.00005 1.95694 D3 -1.95702 0.00000 0.00000 0.00008 0.00008 -1.95694 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.95701 0.00000 0.00000 0.00008 0.00008 -1.95694 D6 1.95699 0.00000 0.00000 -0.00006 -0.00006 1.95694 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -1.95701 0.00000 0.00000 0.00007 0.00007 -1.95694 D9 1.95699 0.00000 0.00000 -0.00006 -0.00006 1.95694 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 1.95699 0.00000 0.00000 -0.00006 -0.00006 1.95694 D12 -1.95700 0.00000 0.00000 0.00007 0.00007 -1.95694 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.001654 0.001800 YES RMS Displacement 0.000638 0.001200 YES Predicted change in Energy=-8.980549D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.4836 -DE/DX = 0.0 ! ! R2 R(1,3) 2.4836 -DE/DX = 0.0 ! ! R3 R(1,6) 2.1072 -DE/DX = 0.0 ! ! R4 R(1,7) 2.1072 -DE/DX = 0.0 ! ! R5 R(2,8) 2.4836 -DE/DX = 0.0 ! ! R6 R(3,8) 2.4836 -DE/DX = 0.0 ! ! R7 R(4,8) 2.1072 -DE/DX = 0.0 ! ! R8 R(5,8) 2.1072 -DE/DX = 0.0 ! ! A1 A(2,1,3) 92.0253 -DE/DX = 0.0001 ! ! A2 A(2,1,6) 109.9817 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.9802 -DE/DX = 0.0 ! ! A4 A(3,1,6) 109.9797 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.9815 -DE/DX = 0.0 ! ! A6 A(6,1,7) 121.0536 -DE/DX = 0.0 ! ! A7 A(1,2,8) 87.9747 -DE/DX = -0.0001 ! ! A8 A(1,3,8) 87.9746 -DE/DX = -0.0001 ! ! A9 A(2,8,3) 92.0253 -DE/DX = 0.0001 ! ! A10 A(2,8,4) 109.9804 -DE/DX = 0.0 ! ! A11 A(2,8,5) 109.9809 -DE/DX = 0.0 ! ! A12 A(3,8,4) 109.9812 -DE/DX = 0.0 ! ! A13 A(3,8,5) 109.9803 -DE/DX = 0.0 ! ! A14 A(4,8,5) 121.0539 -DE/DX = 0.0 ! ! D1 D(3,1,2,8) -0.0001 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 112.1268 -DE/DX = 0.0 ! ! D3 D(7,1,2,8) -112.1287 -DE/DX = 0.0 ! ! D4 D(2,1,3,8) 0.0001 -DE/DX = 0.0 ! ! D5 D(6,1,3,8) -112.1286 -DE/DX = 0.0 ! ! D6 D(7,1,3,8) 112.1275 -DE/DX = 0.0 ! ! D7 D(1,2,8,3) 0.0001 -DE/DX = 0.0 ! ! D8 D(1,2,8,4) -112.1282 -DE/DX = 0.0 ! ! D9 D(1,2,8,5) 112.1276 -DE/DX = 0.0 ! ! D10 D(1,3,8,2) -0.0001 -DE/DX = 0.0 ! ! D11 D(1,3,8,4) 112.1274 -DE/DX = 0.0 ! ! D12 D(1,3,8,5) -112.128 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-007|Freq|RB3LYP|Gen|Al2Br2Cl4|FMJ17|03- May-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/Chk Bas Freq||Al2Cl4Br2 Frequency||0,1|Al,-1.7248832296,-0.0000650336,-0.0 00025979|Br,0.0000231115,-0.0026863334,-1.7869644192|Br,-0.0000161601, 0.0026177509,1.7869581883|Cl,2.7616279638,1.8345175452,-0.0027117432|C l,2.7616921472,-1.8344732846,0.00276645|Cl,-2.7616876694,1.8344117632, -0.0027139728|Cl,-2.7616286189,-1.8345748687,0.0026505717|Al,1.7248903 455,0.000001371,0.0000190443||Version=EM64W-G09RevD.01|State=1-A|HF=-5 71.4328309|RMSD=4.167e-010|RMSF=1.742e-005|ZeroPoint=0.0096164|Thermal =0.0224901|Dipole=0.0000103,-0.0000078,-0.0000046|DipoleDeriv=2.283757 3,0.0000096,0.0000089,0.0000086,1.8128685,-0.0004742,0.0000084,-0.0004 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A. M. DIRAC, 1929 Job cpu time: 0 days 0 hours 0 minutes 47.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri May 03 11:36:02 2019.