Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11804. 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_2.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 Isomer 2 ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -1.69392 -0.00007 -0.00002 Cl 2.7396 -1.82026 0.00291 Cl -2.73975 1.81995 -0.00243 Al 1.694 0.00004 0.00007 Cl 0.00004 -0.00256 -1.75439 Cl -0.00004 0.00279 1.75443 Br -2.88441 -2.07247 0.00268 Br 2.88455 2.0724 -0.00334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.0991 estimate D2E/DX2 ! ! R2 R(1,5) 2.4387 estimate D2E/DX2 ! ! R3 R(1,6) 2.4387 estimate D2E/DX2 ! ! R4 R(1,7) 2.39 estimate D2E/DX2 ! ! R5 R(2,4) 2.0992 estimate D2E/DX2 ! ! R6 R(4,5) 2.4388 estimate D2E/DX2 ! ! R7 R(4,6) 2.4388 estimate D2E/DX2 ! ! R8 R(4,8) 2.39 estimate D2E/DX2 ! ! A1 A(3,1,5) 110.251 estimate D2E/DX2 ! ! A2 A(3,1,6) 110.2348 estimate D2E/DX2 ! ! A3 A(3,1,7) 120.2418 estimate D2E/DX2 ! ! A4 A(5,1,6) 92.01 estimate D2E/DX2 ! ! A5 A(5,1,7) 110.2382 estimate D2E/DX2 ! ! A6 A(6,1,7) 110.2542 estimate D2E/DX2 ! ! A7 A(2,4,5) 110.244 estimate D2E/DX2 ! ! A8 A(2,4,6) 110.2424 estimate D2E/DX2 ! ! A9 A(2,4,8) 120.2496 estimate D2E/DX2 ! ! A10 A(5,4,6) 92.0073 estimate D2E/DX2 ! ! A11 A(5,4,8) 110.2368 estimate D2E/DX2 ! ! A12 A(6,4,8) 110.2471 estimate D2E/DX2 ! ! A13 A(1,5,4) 87.9911 estimate D2E/DX2 ! ! A14 A(1,6,4) 87.9916 estimate D2E/DX2 ! ! D1 D(3,1,5,4) 112.4534 estimate D2E/DX2 ! ! D2 D(6,1,5,4) 0.0063 estimate D2E/DX2 ! ! D3 D(7,1,5,4) -112.4595 estimate D2E/DX2 ! ! D4 D(3,1,6,4) -112.4679 estimate D2E/DX2 ! ! D5 D(5,1,6,4) -0.0063 estimate D2E/DX2 ! ! D6 D(7,1,6,4) 112.4452 estimate D2E/DX2 ! ! D7 D(2,4,5,1) 112.4467 estimate D2E/DX2 ! ! D8 D(6,4,5,1) -0.0063 estimate D2E/DX2 ! ! D9 D(8,4,5,1) -112.463 estimate D2E/DX2 ! ! D10 D(2,4,6,1) -112.4481 estimate D2E/DX2 ! ! D11 D(5,4,6,1) 0.0063 estimate D2E/DX2 ! ! D12 D(8,4,6,1) 112.4537 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 17 0 2.739597 -1.820257 0.002908 3 17 0 -2.739754 1.819951 -0.002432 4 13 0 1.694001 0.000035 0.000068 5 17 0 0.000040 -0.002561 -1.754394 6 17 0 -0.000039 0.002790 1.754425 7 35 0 -2.884413 -2.072466 0.002679 8 35 0 2.884552 2.072395 -0.003342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 4.792613 0.000000 3 Cl 2.099109 6.578330 0.000000 4 Al 3.387920 2.099225 4.792731 0.000000 5 Cl 2.438715 3.727908 3.727920 2.438779 0.000000 6 Cl 2.438712 3.727857 3.727554 2.438759 3.508823 7 Br 2.390000 5.629662 3.895107 5.025648 3.961299 8 Br 5.025687 3.895356 5.629968 2.390000 3.961317 6 7 8 6 Cl 0.000000 7 Br 3.961681 0.000000 8 Br 3.961550 7.103582 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 1.565374 -0.647328 0.000057 2 17 0 -1.835986 2.729045 0.000403 3 17 0 1.836265 -2.728885 0.000243 4 13 0 -1.565418 0.647330 0.000161 5 17 0 -0.000016 0.000035 -1.754311 6 17 0 -0.000055 -0.000310 1.754512 7 35 0 3.457506 0.812787 -0.000212 8 35 0 -3.457590 -0.812733 -0.000281 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5862411 0.2045172 0.1741114 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 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 3 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 4 13 No pseudopotential on this center. 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 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 8 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 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 **** 3 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 **** 4 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 **** 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 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 8 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** There are 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 322.3287424457 Hartrees. 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= 592 LenP2D= 2193. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 84 RedAO= T EigKep= 1.19D-02 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) = -571.423449007 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.1109 ********************************************************************** 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 -- -56.18891 -56.18889 -4.27501 -4.27499 -2.82889 Alpha occ. eigenvalues -- -2.82887 -2.82832 -2.82830 -2.82641 -2.82639 Alpha occ. eigenvalues -- -0.89388 -0.87723 -0.84625 -0.84455 -0.77611 Alpha occ. eigenvalues -- -0.77558 -0.50156 -0.49837 -0.45364 -0.43361 Alpha occ. eigenvalues -- -0.42729 -0.41316 -0.41201 -0.39858 -0.39061 Alpha occ. eigenvalues -- -0.37552 -0.36823 -0.36241 -0.36090 -0.35989 Alpha occ. eigenvalues -- -0.32434 -0.32102 -0.32094 -0.31998 Alpha virt. eigenvalues -- -0.10927 -0.09263 -0.04711 -0.00817 0.00343 Alpha virt. eigenvalues -- 0.00591 0.00802 0.03671 0.08786 0.12336 Alpha virt. eigenvalues -- 0.12796 0.14571 0.15949 0.16616 0.18848 Alpha virt. eigenvalues -- 0.20359 0.32521 0.36701 0.36975 0.39729 Alpha virt. eigenvalues -- 0.39768 0.45318 0.47034 0.47096 0.47378 Alpha virt. eigenvalues -- 0.48020 0.53786 0.53806 0.55264 0.56767 Alpha virt. eigenvalues -- 0.57655 0.58071 0.67832 0.69112 0.70537 Alpha virt. eigenvalues -- 0.72349 0.72439 0.73543 0.76973 0.77744 Alpha virt. eigenvalues -- 0.77800 0.81500 0.86003 0.92385 8.05187 Alpha virt. eigenvalues -- 8.19701 8.28280 10.26196 18.92707 19.18338 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.289551 -0.002575 0.426004 -0.021539 0.175383 0.175378 2 Cl -0.002575 6.746073 0.000000 0.425955 -0.009458 -0.009460 3 Cl 0.426004 0.000000 6.745966 -0.002575 -0.009457 -0.009467 4 Al -0.021539 0.425955 -0.002575 11.289530 0.175366 0.175374 5 Cl 0.175383 -0.009458 -0.009457 0.175366 6.952686 -0.022842 6 Cl 0.175378 -0.009460 -0.009467 0.175374 -0.022842 6.952674 7 Br 0.391159 0.000000 -0.012613 -0.001988 -0.010290 -0.010280 8 Br -0.001988 -0.012606 0.000000 0.391154 -0.010289 -0.010283 7 8 1 Al 0.391159 -0.001988 2 Cl 0.000000 -0.012606 3 Cl -0.012613 0.000000 4 Al -0.001988 0.391154 5 Cl -0.010290 -0.010289 6 Cl -0.010280 -0.010283 7 Br 6.833705 -0.000001 8 Br -0.000001 6.833687 Mulliken charges: 1 1 Al 0.568627 2 Cl -0.137929 3 Cl -0.137858 4 Al 0.568723 5 Cl -0.241099 6 Cl -0.241095 7 Br -0.189693 8 Br -0.189675 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.568627 2 Cl -0.137929 3 Cl -0.137858 4 Al 0.568723 5 Cl -0.241099 6 Cl -0.241095 7 Br -0.189693 8 Br -0.189675 Electronic spatial extent (au): = 1839.8563 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0008 Y= -0.0001 Z= 0.0004 Tot= 0.0009 Quadrupole moment (field-independent basis, Debye-Ang): XX= -115.2438 YY= -113.6147 ZZ= -104.6773 XY= 0.0360 XZ= -0.0004 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.0652 YY= -2.4361 ZZ= 6.5013 XY= 0.0360 XZ= -0.0004 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0083 YYY= -0.0035 ZZZ= -0.0150 XYY= -0.0009 XXY= 0.0004 XXZ= -0.0024 XZZ= -0.0008 YZZ= 0.0006 YYZ= -0.0093 XYZ= 0.0023 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3327.0526 YYYY= -1442.0095 ZZZZ= -585.3245 XXXY= 184.0563 XXXZ= 0.0073 YYYX= 222.5055 YYYZ= -0.0016 ZZZX= 0.0060 ZZZY= 0.0019 XXYY= -789.2751 XXZZ= -619.3391 YYZZ= -327.3794 XXYZ= 0.0000 YYXZ= 0.0055 ZZXY= 48.5681 N-N= 3.223287424457D+02 E-N=-1.970754021916D+03 KE= 5.143880270110D+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 Isomer 2 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 -55.55820 2 Al 1 S Cor( 2S) 1.99947 -4.88007 3 Al 1 S Val( 3S) 0.70396 -0.26137 4 Al 1 S Ryd( 4S) 0.00203 0.21839 5 Al 1 px Cor( 2p) 1.99992 -2.82589 6 Al 1 px Val( 3p) 0.32597 -0.04217 7 Al 1 px Ryd( 4p) 0.00793 0.22980 8 Al 1 py Cor( 2p) 1.99992 -2.82336 9 Al 1 py Val( 3p) 0.31890 0.02189 10 Al 1 py Ryd( 4p) 0.01094 0.24215 11 Al 1 pz Cor( 2p) 1.99994 -2.82754 12 Al 1 pz Val( 3p) 0.28950 -0.07041 13 Al 1 pz Ryd( 4p) 0.00375 0.17286 14 Al 1 dxy Ryd( 3d) 0.01356 0.50488 15 Al 1 dxz Ryd( 3d) 0.00712 0.60428 16 Al 1 dyz Ryd( 3d) 0.00816 0.43523 17 Al 1 dx2y2 Ryd( 3d) 0.01263 0.55365 18 Al 1 dz2 Ryd( 3d) 0.00522 0.50459 19 Cl 2 S Val( 3S) 1.88918 -0.76809 20 Cl 2 S Ryd( 4S) 0.00032 8.04471 21 Cl 2 px Val( 3p) 1.91659 -0.34987 22 Cl 2 px Ryd( 4p) 0.00017 0.79647 23 Cl 2 py Val( 3p) 1.74341 -0.38438 24 Cl 2 py Ryd( 4p) 0.00067 0.92525 25 Cl 2 pz Val( 3p) 1.91538 -0.35087 26 Cl 2 pz Ryd( 4p) 0.00023 0.73032 27 Cl 3 S Val( 3S) 1.88916 -0.76808 28 Cl 3 S Ryd( 4S) 0.00032 8.04505 29 Cl 3 px Val( 3p) 1.91657 -0.34988 30 Cl 3 px Ryd( 4p) 0.00017 0.79650 31 Cl 3 py Val( 3p) 1.74346 -0.38438 32 Cl 3 py Ryd( 4p) 0.00067 0.92522 33 Cl 3 pz Val( 3p) 1.91537 -0.35087 34 Cl 3 pz Ryd( 4p) 0.00023 0.73033 35 Al 4 S Cor( 1S) 2.00000 -55.55824 36 Al 4 S Cor( 2S) 1.99947 -4.88007 37 Al 4 S Val( 3S) 0.70400 -0.26140 38 Al 4 S Ryd( 4S) 0.00203 0.21839 39 Al 4 px Cor( 2p) 1.99992 -2.82590 40 Al 4 px Val( 3p) 0.32596 -0.04219 41 Al 4 px Ryd( 4p) 0.00793 0.22979 42 Al 4 py Cor( 2p) 1.99992 -2.82338 43 Al 4 py Val( 3p) 0.31889 0.02187 44 Al 4 py Ryd( 4p) 0.01095 0.24215 45 Al 4 pz Cor( 2p) 1.99994 -2.82756 46 Al 4 pz Val( 3p) 0.28948 -0.07042 47 Al 4 pz Ryd( 4p) 0.00375 0.17286 48 Al 4 dxy Ryd( 3d) 0.01356 0.50488 49 Al 4 dxz Ryd( 3d) 0.00712 0.60424 50 Al 4 dyz Ryd( 3d) 0.00816 0.43524 51 Al 4 dx2y2 Ryd( 3d) 0.01263 0.55366 52 Al 4 dz2 Ryd( 3d) 0.00522 0.50458 53 Cl 5 S Val( 3S) 1.88860 -0.81353 54 Cl 5 S Ryd( 4S) 0.00068 8.16398 55 Cl 5 px Val( 3p) 1.79907 -0.40436 56 Cl 5 px Ryd( 4p) 0.00013 0.83283 57 Cl 5 py Val( 3p) 1.92814 -0.39174 58 Cl 5 py Ryd( 4p) 0.00016 0.74992 59 Cl 5 pz Val( 3p) 1.81680 -0.40944 60 Cl 5 pz Ryd( 4p) 0.00015 0.98372 61 Cl 6 S Val( 3S) 1.88859 -0.81353 62 Cl 6 S Ryd( 4S) 0.00068 8.16411 63 Cl 6 px Val( 3p) 1.79905 -0.40436 64 Cl 6 px Ryd( 4p) 0.00013 0.83283 65 Cl 6 py Val( 3p) 1.92815 -0.39174 66 Cl 6 py Ryd( 4p) 0.00016 0.74990 67 Cl 6 pz Val( 3p) 1.81680 -0.40945 68 Cl 6 pz Ryd( 4p) 0.00015 0.98372 69 Br 7 S Val( 4S) 1.90726 -0.71921 70 Br 7 S Ryd( 5S) 0.00009 18.73010 71 Br 7 px Val( 4p) 1.72550 -0.32288 72 Br 7 px Ryd( 5p) 0.00045 0.60505 73 Br 7 py Val( 4p) 1.82932 -0.31800 74 Br 7 py Ryd( 5p) 0.00036 0.58324 75 Br 7 pz Val( 4p) 1.92815 -0.31244 76 Br 7 pz Ryd( 5p) 0.00026 0.54747 77 Br 8 S Val( 4S) 1.90726 -0.71922 78 Br 8 S Ryd( 5S) 0.00009 18.73011 79 Br 8 px Val( 4p) 1.72551 -0.32289 80 Br 8 px Ryd( 5p) 0.00045 0.60504 81 Br 8 py Val( 4p) 1.82930 -0.31802 82 Br 8 py Ryd( 5p) 0.00036 0.58323 83 Br 8 pz Val( 4p) 1.92815 -0.31245 84 Br 8 pz Ryd( 5p) 0.00026 0.54745 [ 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 1.29106 9.99925 1.63833 0.07136 11.70894 Cl 2 -0.46596 10.00000 7.46456 0.00140 17.46596 Cl 3 -0.46596 10.00000 7.46457 0.00140 17.46596 Al 4 1.29107 9.99925 1.63833 0.07135 11.70893 Cl 5 -0.43372 10.00000 7.43260 0.00113 17.43372 Cl 6 -0.43372 10.00000 7.43260 0.00113 17.43372 Br 7 -0.39139 28.00000 7.39023 0.00115 35.39139 Br 8 -0.39137 28.00000 7.39022 0.00115 35.39137 ======================================================================= * Total * 0.00000 115.99851 47.85144 0.15005 164.00000 Natural Population -------------------------------------------------------- Effective Core 96.00000 Core 19.99851 ( 99.9925% of 20) Valence 47.85144 ( 99.6905% of 48) Natural Minimal Basis 163.84995 ( 99.9085% of 164) Natural Rydberg Basis 0.15005 ( 0.0915% of 164) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.70)3p( 0.93)3d( 0.05)4p( 0.02) Cl 2 [core]3S( 1.89)3p( 5.58) Cl 3 [core]3S( 1.89)3p( 5.58) Al 4 [core]3S( 0.70)3p( 0.93)3d( 0.05)4p( 0.02) Cl 5 [core]3S( 1.89)3p( 5.54) Cl 6 [core]3S( 1.89)3p( 5.54) Br 7 [core]4S( 1.91)4p( 5.48) Br 8 [core]4S( 1.91)4p( 5.48) 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) 1.90 162.84315 1.15685 10 8 0 16 0 4 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 96.00000 Core 19.99851 ( 99.993% of 20) Valence Lewis 46.84464 ( 97.593% of 48) ================== ============================ Total Lewis 162.84315 ( 99.295% of 164) ----------------------------------------------------- Valence non-Lewis 0.98037 ( 0.598% of 164) Rydberg non-Lewis 0.17649 ( 0.108% of 164) ================== ============================ Total non-Lewis 1.15685 ( 0.705% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96634) BD ( 1)Al 1 -Cl 3 ( 16.70%) 0.4087*Al 1 s( 30.85%)p 2.13( 65.74%)d 0.11( 3.41%) 0.0000 -0.0001 0.5547 -0.0284 0.0000 0.1316 0.0056 0.0000 -0.7968 -0.0721 0.0000 0.0000 0.0000 -0.0298 0.0000 0.0000 -0.1626 -0.0821 ( 83.30%) 0.9127*Cl 3 s( 26.76%)p 2.74( 73.24%) 0.5172 0.0086 -0.1386 -0.0007 0.8443 0.0190 -0.0001 0.0000 2. (1.95894) BD ( 1)Al 1 -Cl 5 ( 11.56%) 0.3400*Al 1 s( 19.73%)p 3.93( 77.64%)d 0.13( 2.62%) 0.0000 -0.0012 0.4431 0.0319 0.0003 -0.4996 -0.0235 -0.0001 0.2090 0.0065 -0.0002 -0.6934 -0.0415 -0.0535 0.1217 -0.0513 0.0581 0.0507 ( 88.44%) 0.9404*Cl 5 s( 17.94%)p 4.57( 82.06%) 0.4235 0.0072 0.6555 -0.0016 -0.2651 0.0005 0.5662 -0.0002 3. (1.95894) BD ( 1)Al 1 -Cl 6 ( 11.56%) 0.3400*Al 1 s( 19.73%)p 3.93( 77.64%)d 0.13( 2.62%) 0.0000 0.0012 -0.4431 -0.0319 -0.0003 0.4996 0.0235 0.0001 -0.2090 -0.0065 -0.0002 -0.6934 -0.0415 0.0535 0.1217 -0.0513 -0.0581 -0.0507 ( 88.44%) 0.9404*Cl 6 s( 17.94%)p 4.57( 82.06%) -0.4235 -0.0072 -0.6556 0.0016 0.2649 -0.0005 0.5663 -0.0002 4. (1.95265) BD ( 1)Al 1 -Br 7 ( 21.57%) 0.4644*Al 1 s( 29.74%)p 2.28( 67.87%)d 0.08( 2.39%) 0.0000 0.0001 -0.5452 0.0122 0.0000 -0.6635 -0.0677 0.0000 -0.4808 -0.0527 0.0000 0.0000 0.0000 -0.1375 0.0000 0.0000 -0.0294 0.0643 ( 78.43%) 0.8856*Br 7 s( 16.49%)p 5.07( 83.51%) -0.4060 0.0043 0.7425 0.0149 0.5323 0.0131 -0.0001 0.0000 5. (1.96633) BD ( 1)Cl 2 -Al 4 ( 83.30%) 0.9127*Cl 2 s( 26.75%)p 2.74( 73.25%) -0.5172 -0.0086 -0.1384 -0.0007 0.8444 0.0190 0.0001 0.0000 ( 16.70%) 0.4087*Al 4 s( 30.85%)p 2.13( 65.74%)d 0.11( 3.41%) 0.0000 0.0001 -0.5547 0.0284 0.0000 0.1315 0.0056 0.0000 -0.7968 -0.0721 0.0000 -0.0001 0.0000 0.0297 0.0000 0.0000 0.1626 0.0821 6. (1.95894) BD ( 1)Al 4 -Cl 5 ( 11.56%) 0.3400*Al 4 s( 19.73%)p 3.93( 77.64%)d 0.13( 2.62%) 0.0000 -0.0012 0.4431 0.0319 -0.0003 0.4996 0.0235 0.0001 -0.2089 -0.0065 -0.0002 -0.6934 -0.0415 -0.0535 -0.1217 0.0513 0.0581 0.0507 ( 88.44%) 0.9404*Cl 5 s( 17.94%)p 4.57( 82.06%) 0.4235 0.0072 -0.6555 0.0016 0.2651 -0.0005 0.5662 -0.0002 7. (1.95894) BD ( 1)Al 4 -Cl 6 ( 11.56%) 0.3400*Al 4 s( 19.73%)p 3.93( 77.64%)d 0.13( 2.62%) 0.0000 0.0012 -0.4431 -0.0319 0.0003 -0.4995 -0.0235 -0.0001 0.2091 0.0065 -0.0002 -0.6934 -0.0415 0.0535 -0.1217 0.0514 -0.0580 -0.0507 ( 88.44%) 0.9404*Cl 6 s( 17.94%)p 4.57( 82.06%) -0.4235 -0.0072 0.6555 -0.0016 -0.2652 0.0005 0.5662 -0.0002 8. (1.95264) BD ( 1)Al 4 -Br 8 ( 21.57%) 0.4644*Al 4 s( 29.74%)p 2.28( 67.87%)d 0.08( 2.39%) 0.0000 -0.0001 0.5452 -0.0122 0.0000 -0.6636 -0.0677 0.0000 -0.4807 -0.0527 0.0000 -0.0001 0.0000 0.1375 0.0000 0.0000 0.0294 -0.0643 ( 78.43%) 0.8856*Br 8 s( 16.49%)p 5.07( 83.51%) 0.4060 -0.0043 0.7425 0.0149 0.5323 0.0131 0.0002 0.0000 9. (2.00000) CR ( 1)Al 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99947) CR ( 2)Al 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0011 0.0001 0.0000 -0.0011 0.0000 0.0000 0.0005 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0001 0.0001 11. (1.99992) CR ( 3)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 -1.0000 -0.0003 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99993) CR ( 4)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99993) 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 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99947) CR ( 2)Al 4 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0011 0.0001 0.0000 0.0011 0.0000 0.0000 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0001 0.0001 16. (1.99992) CR ( 3)Al 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 1.0000 0.0003 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99993) CR ( 4)Al 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99993) CR ( 5)Al 4 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. (1.97608) LP ( 1)Cl 2 s( 72.95%)p 0.37( 27.05%) 0.8541 -0.0047 -0.0201 -0.0004 0.5197 0.0033 0.0001 0.0000 20. (1.92186) LP ( 2)Cl 2 s( 0.30%)p99.99( 99.70%) 0.0550 -0.0002 -0.9901 0.0070 -0.1287 0.0007 -0.0004 0.0000 21. (1.91553) LP ( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0004 0.0000 -0.0002 0.0000 1.0000 -0.0086 22. (1.97608) LP ( 1)Cl 3 s( 72.94%)p 0.37( 27.06%) 0.8540 -0.0047 0.0201 0.0004 -0.5198 -0.0033 0.0000 0.0000 23. (1.92185) LP ( 2)Cl 3 s( 0.30%)p99.99( 99.70%) 0.0551 -0.0002 0.9901 -0.0070 0.1288 -0.0007 -0.0010 0.0000 24. (1.91552) LP ( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0001 0.0000 0.0010 0.0000 0.0002 0.0000 1.0000 -0.0086 25. (1.97788) LP ( 1)Cl 5 s( 64.14%)p 0.56( 35.86%) 0.8008 -0.0079 0.0000 0.0000 0.0001 0.0000 -0.5988 0.0005 26. (1.95341) LP ( 2)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.3749 0.0015 0.9270 0.0031 0.0000 0.0000 27. (1.97788) LP ( 1)Cl 6 s( 64.14%)p 0.56( 35.86%) 0.8008 -0.0079 0.0000 0.0000 -0.0001 0.0000 0.5988 -0.0005 28. (1.95340) LP ( 2)Cl 6 s( 0.00%)p 1.00(100.00%) -0.0001 0.0000 0.3749 0.0015 0.9271 0.0031 0.0002 0.0000 29. (1.97814) LP ( 1)Br 7 s( 82.91%)p 0.21( 17.09%) 0.9105 0.0017 0.2794 0.0008 0.3047 0.0002 0.0000 0.0000 30. (1.93430) LP ( 2)Br 7 s( 0.60%)p99.99( 99.40%) 0.0776 -0.0002 0.6085 -0.0042 -0.7897 0.0050 0.0010 0.0000 31. (1.92829) LP ( 3)Br 7 s( 0.00%)p 1.00(100.00%) 0.0001 0.0000 0.0005 0.0000 -0.0009 0.0000 -1.0000 0.0084 32. (1.97813) LP ( 1)Br 8 s( 82.91%)p 0.21( 17.09%) 0.9106 0.0017 -0.2794 -0.0008 -0.3046 -0.0002 0.0000 0.0000 33. (1.93430) LP ( 2)Br 8 s( 0.60%)p99.99( 99.40%) 0.0775 -0.0002 -0.6085 0.0042 0.7897 -0.0050 0.0004 0.0000 34. (1.92829) LP ( 3)Br 8 s( 0.00%)p 1.00(100.00%) -0.0001 0.0000 0.0001 0.0000 -0.0005 0.0000 1.0000 -0.0084 35. (0.02490) RY*( 1)Al 1 s( 0.72%)p42.49( 30.78%)d94.57( 68.50%) 0.0000 0.0000 0.0358 0.0772 0.0000 0.1977 -0.5130 0.0000 -0.0082 -0.0736 0.0000 0.0000 0.0000 -0.7122 0.0001 0.0000 0.3105 0.2851 36. (0.02299) RY*( 2)Al 1 s( 0.57%)p84.40( 48.16%)d89.87( 51.27%) 0.0000 0.0000 0.0206 0.0727 0.0000 0.0087 0.0805 0.0000 -0.2046 0.6581 0.0000 -0.0001 0.0001 0.2352 -0.0003 0.0002 0.6596 0.1497 37. (0.01799) RY*( 3)Al 1 s( 0.00%)p 1.00( 20.17%)d 3.96( 79.83%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0003 0.0000 0.1921 -0.4060 0.0001 0.7538 -0.4796 0.0002 0.0000 38. (0.00734) RY*( 4)Al 1 s( 0.00%)p 1.00( 1.55%)d63.47( 98.45%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0272 -0.1215 0.0000 0.4801 0.8683 0.0000 -0.0002 39. (0.00476) RY*( 5)Al 1 s( 14.37%)p 2.68( 38.55%)d 3.28( 47.08%) 0.0000 0.0000 0.0121 0.3789 0.0000 0.0089 -0.6023 0.0000 -0.0282 -0.1477 0.0000 0.0000 0.0001 0.5814 0.0001 0.0000 -0.1159 0.3455 40. (0.00396) RY*( 6)Al 1 s( 5.53%)p 8.09( 44.71%)d 9.01( 49.76%) 0.0000 0.0000 -0.0025 0.2350 0.0000 0.0136 -0.0079 0.0000 0.0500 0.6666 0.0000 0.0000 -0.0001 -0.2333 -0.0002 0.0000 -0.6361 0.1964 41. (0.00218) RY*( 7)Al 1 s( 0.00%)p 1.00( 81.77%)d 0.22( 18.23%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0002 0.0000 0.0263 0.9039 -0.0001 0.4143 -0.1034 -0.0001 0.0000 42. (0.00199) RY*( 8)Al 1 s( 0.18%)p99.99( 31.94%)d99.99( 67.88%) 0.0000 0.0000 -0.0189 0.0376 0.0000 -0.0561 -0.5080 0.0000 0.0325 0.2391 0.0000 0.0000 0.0001 0.0055 -0.0001 -0.0001 0.0158 -0.8238 43. (0.00077) RY*( 9)Al 1 s( 78.57%)p 0.17( 13.48%)d 0.10( 7.94%) 0.0000 0.0000 -0.0150 0.8863 0.0000 0.0263 0.3220 0.0000 -0.0190 -0.1734 0.0000 0.0000 0.0000 -0.1394 -0.0001 -0.0001 0.1274 -0.2092 44. (0.00018) RY*( 1)Cl 2 s( 74.38%)p 0.34( 25.62%) 0.0032 0.8624 0.0000 -0.0550 -0.0006 0.5032 0.0000 0.0001 45. (0.00007) RY*( 2)Cl 2 s( 0.51%)p99.99( 99.49%) 46. (0.00008) RY*( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 47. (0.00002) RY*( 4)Cl 2 s( 25.11%)p 2.98( 74.89%) 48. (0.00018) RY*( 1)Cl 3 s( 74.38%)p 0.34( 25.62%) 0.0032 0.8624 0.0000 0.0551 0.0007 -0.5032 0.0000 0.0000 49. (0.00007) RY*( 2)Cl 3 s( 0.50%)p99.99( 99.50%) 50. (0.00008) RY*( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 51. (0.00002) RY*( 4)Cl 3 s( 25.12%)p 2.98( 74.88%) 52. (0.02490) RY*( 1)Al 4 s( 0.73%)p42.46( 30.79%)d94.47( 68.49%) 0.0000 0.0000 0.0358 0.0773 0.0000 -0.1977 0.5131 0.0000 0.0082 0.0737 0.0000 0.0000 0.0001 -0.7123 -0.0001 -0.0002 0.3102 0.2851 53. (0.02299) RY*( 2)Al 4 s( 0.57%)p84.47( 48.16%)d89.92( 51.27%) 0.0000 0.0000 0.0206 0.0726 0.0000 -0.0087 -0.0805 0.0000 0.2046 -0.6582 0.0000 0.0000 -0.0001 0.2349 0.0002 -0.0001 0.6596 0.1497 54. (0.01799) RY*( 3)Al 4 s( 0.00%)p 1.00( 20.17%)d 3.96( 79.83%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.1921 0.4060 -0.0001 0.7538 -0.4797 -0.0002 -0.0001 55. (0.00734) RY*( 4)Al 4 s( 0.00%)p 1.00( 1.55%)d63.61( 98.45%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0272 0.1214 -0.0001 0.4802 0.8683 0.0000 0.0003 56. (0.00476) RY*( 5)Al 4 s( 14.37%)p 2.68( 38.55%)d 3.28( 47.08%) 0.0000 0.0000 0.0120 0.3789 0.0000 -0.0089 0.6023 0.0000 0.0283 0.1479 0.0000 0.0000 0.0001 0.5816 0.0000 0.0000 -0.1154 0.3453 57. (0.00396) RY*( 6)Al 4 s( 5.53%)p 8.08( 44.70%)d 9.00( 49.77%) 0.0000 0.0000 -0.0025 0.2352 0.0000 -0.0137 0.0082 0.0000 -0.0500 -0.6665 0.0000 0.0000 -0.0001 -0.2329 -0.0001 0.0000 -0.6362 0.1966 58. (0.00218) RY*( 7)Al 4 s( 0.00%)p 1.00( 81.76%)d 0.22( 18.24%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0003 0.0000 0.0000 -0.0003 0.0000 0.0263 0.9039 0.0000 -0.4143 0.1036 0.0001 -0.0007 59. (0.00199) RY*( 8)Al 4 s( 0.18%)p99.99( 31.94%)d99.99( 67.88%) 0.0000 0.0000 -0.0189 0.0374 0.0000 0.0562 0.5080 0.0000 -0.0325 -0.2391 0.0000 0.0000 -0.0007 0.0055 0.0004 0.0001 0.0158 -0.8237 60. (0.00077) RY*( 9)Al 4 s( 78.57%)p 0.17( 13.48%)d 0.10( 7.95%) 0.0000 0.0000 -0.0150 0.8863 0.0000 -0.0263 -0.3220 0.0000 0.0190 0.1733 0.0000 0.0000 0.0000 -0.1394 0.0001 0.0001 0.1274 -0.2094 61. (0.00044) RY*( 1)Cl 5 s( 68.86%)p 0.45( 31.14%) 0.0003 0.8298 0.0000 -0.0001 0.0000 0.0000 -0.0110 -0.5579 62. (0.00016) RY*( 2)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0006 0.5805 -0.0034 0.8143 0.0000 0.0000 63. (0.00010) RY*( 3)Cl 5 s( 0.00%)p 1.00(100.00%) 64. (0.00002) RY*( 4)Cl 5 s( 31.12%)p 2.21( 68.88%) 65. (0.00044) RY*( 1)Cl 6 s( 68.86%)p 0.45( 31.14%) 0.0003 0.8298 0.0000 0.0000 0.0000 -0.0002 0.0110 0.5579 66. (0.00016) RY*( 2)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0002 -0.0006 0.5798 -0.0034 0.8148 0.0000 0.0000 67. (0.00010) RY*( 3)Cl 6 s( 0.00%)p 1.00(100.00%) 68. (0.00002) RY*( 4)Cl 6 s( 31.12%)p 2.21( 68.88%) 69. (0.00012) RY*( 1)Br 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0002 0.0000 -0.0003 0.0084 1.0000 70. (0.00007) RY*( 2)Br 7 s( 46.81%)p 1.14( 53.19%) 71. (0.00006) RY*( 3)Br 7 s( 12.64%)p 6.91( 87.36%) 72. (0.00002) RY*( 4)Br 7 s( 40.56%)p 1.47( 59.44%) 73. (0.00012) RY*( 1)Br 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0001 0.0084 1.0000 74. (0.00007) RY*( 2)Br 8 s( 46.88%)p 1.13( 53.12%) 75. (0.00006) RY*( 3)Br 8 s( 12.57%)p 6.96( 87.43%) 76. (0.00002) RY*( 4)Br 8 s( 40.55%)p 1.47( 59.45%) 77. (0.08520) BD*( 1)Al 1 -Cl 3 ( 83.30%) 0.9127*Al 1 s( 30.85%)p 2.13( 65.74%)d 0.11( 3.41%) 0.0000 -0.0001 0.5547 -0.0284 0.0000 0.1316 0.0056 0.0000 -0.7968 -0.0721 0.0000 0.0000 0.0000 -0.0298 0.0000 0.0000 -0.1626 -0.0821 ( 16.70%) -0.4087*Cl 3 s( 26.76%)p 2.74( 73.24%) 0.5172 0.0086 -0.1386 -0.0007 0.8443 0.0190 -0.0001 0.0000 78. (0.15860) BD*( 1)Al 1 -Cl 5 ( 88.44%) 0.9404*Al 1 s( 19.73%)p 3.93( 77.64%)d 0.13( 2.62%) 0.0000 -0.0012 0.4431 0.0319 0.0003 -0.4996 -0.0235 -0.0001 0.2090 0.0065 -0.0002 -0.6934 -0.0415 -0.0535 0.1217 -0.0513 0.0581 0.0507 ( 11.56%) -0.3400*Cl 5 s( 17.94%)p 4.57( 82.06%) 0.4235 0.0072 0.6555 -0.0016 -0.2651 0.0005 0.5662 -0.0002 79. (0.15860) BD*( 1)Al 1 -Cl 6 ( 88.44%) 0.9404*Al 1 s( 19.73%)p 3.93( 77.64%)d 0.13( 2.62%) 0.0000 0.0012 -0.4431 -0.0319 -0.0003 0.4996 0.0235 0.0001 -0.2090 -0.0065 -0.0002 -0.6934 -0.0415 0.0535 0.1217 -0.0513 -0.0581 -0.0507 ( 11.56%) -0.3400*Cl 6 s( 17.94%)p 4.57( 82.06%) -0.4235 -0.0072 -0.6556 0.0016 0.2649 -0.0005 0.5663 -0.0002 80. (0.08778) BD*( 1)Al 1 -Br 7 ( 78.43%) 0.8856*Al 1 s( 29.74%)p 2.28( 67.87%)d 0.08( 2.39%) 0.0000 0.0001 -0.5452 0.0122 0.0000 -0.6635 -0.0677 0.0000 -0.4808 -0.0527 0.0000 0.0000 0.0000 -0.1375 0.0000 0.0000 -0.0294 0.0643 ( 21.57%) -0.4644*Br 7 s( 16.49%)p 5.07( 83.51%) -0.4060 0.0043 0.7425 0.0149 0.5323 0.0131 -0.0001 0.0000 81. (0.08520) BD*( 1)Cl 2 -Al 4 ( 16.70%) 0.4087*Cl 2 s( 26.75%)p 2.74( 73.25%) 0.5172 0.0086 0.1384 0.0007 -0.8444 -0.0190 -0.0001 0.0000 ( 83.30%) -0.9127*Al 4 s( 30.85%)p 2.13( 65.74%)d 0.11( 3.41%) 0.0000 -0.0001 0.5547 -0.0284 0.0000 -0.1315 -0.0056 0.0000 0.7968 0.0721 0.0000 0.0001 0.0000 -0.0297 0.0000 0.0000 -0.1626 -0.0821 82. (0.15861) BD*( 1)Al 4 -Cl 5 ( 88.44%) 0.9404*Al 4 s( 19.73%)p 3.93( 77.64%)d 0.13( 2.62%) 0.0000 -0.0012 0.4431 0.0319 -0.0003 0.4996 0.0235 0.0001 -0.2089 -0.0065 -0.0002 -0.6934 -0.0415 -0.0535 -0.1217 0.0513 0.0581 0.0507 ( 11.56%) -0.3400*Cl 5 s( 17.94%)p 4.57( 82.06%) 0.4235 0.0072 -0.6555 0.0016 0.2651 -0.0005 0.5662 -0.0002 83. (0.15860) BD*( 1)Al 4 -Cl 6 ( 88.44%) 0.9404*Al 4 s( 19.73%)p 3.93( 77.64%)d 0.13( 2.62%) 0.0000 0.0012 -0.4431 -0.0319 0.0003 -0.4995 -0.0235 -0.0001 0.2091 0.0065 -0.0002 -0.6934 -0.0415 0.0535 -0.1217 0.0514 -0.0580 -0.0507 ( 11.56%) -0.3400*Cl 6 s( 17.94%)p 4.57( 82.06%) -0.4235 -0.0072 0.6555 -0.0016 -0.2652 0.0005 0.5662 -0.0002 84. (0.08778) BD*( 1)Al 4 -Br 8 ( 78.43%) 0.8856*Al 4 s( 29.74%)p 2.28( 67.87%)d 0.08( 2.39%) 0.0000 -0.0001 0.5452 -0.0122 0.0000 -0.6636 -0.0677 0.0000 -0.4807 -0.0527 0.0000 -0.0001 0.0000 0.1375 0.0000 0.0000 0.0294 -0.0643 ( 21.57%) -0.4644*Br 8 s( 16.49%)p 5.07( 83.51%) 0.4060 -0.0043 0.7425 0.0149 0.5323 0.0131 0.0002 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Al 1 -Cl 3 90.0 277.4 90.0 279.0 1.6 90.0 99.2 1.8 2. BD ( 1)Al 1 -Cl 5 136.0 157.5 142.4 157.6 6.4 51.3 338.0 7.3 3. BD ( 1)Al 1 -Cl 6 44.0 157.5 37.6 157.6 6.4 128.7 338.0 7.3 4. BD ( 1)Al 1 -Br 7 90.0 37.7 90.0 36.1 1.5 90.0 215.8 1.9 5. BD ( 1)Cl 2 -Al 4 90.0 277.4 90.0 279.2 1.7 90.0 99.0 1.6 6. BD ( 1)Al 4 -Cl 5 136.0 337.5 142.4 337.6 6.4 51.3 158.0 7.3 7. BD ( 1)Al 4 -Cl 6 44.0 337.5 37.6 337.6 6.4 128.7 158.0 7.3 8. BD ( 1)Al 4 -Br 8 90.0 217.7 90.0 216.1 1.6 90.0 35.8 1.9 19. LP ( 1)Cl 2 -- -- 90.0 92.2 -- -- -- -- 20. LP ( 2)Cl 2 -- -- 90.0 187.4 -- -- -- -- 21. LP ( 3)Cl 2 -- -- 0.0 0.0 -- -- -- -- 22. LP ( 1)Cl 3 -- -- 90.0 272.3 -- -- -- -- 23. LP ( 2)Cl 3 -- -- 90.1 7.4 -- -- -- -- 24. LP ( 3)Cl 3 -- -- 0.1 13.2 -- -- -- -- 25. LP ( 1)Cl 5 -- -- 180.0 0.0 -- -- -- -- 26. LP ( 2)Cl 5 -- -- 90.0 68.0 -- -- -- -- 27. LP ( 1)Cl 6 -- -- 0.0 0.0 -- -- -- -- 28. LP ( 2)Cl 6 -- -- 90.0 68.0 -- -- -- -- 30. LP ( 2)Br 7 -- -- 89.9 307.6 -- -- -- -- 31. LP ( 3)Br 7 -- -- 179.9 300.2 -- -- -- -- 33. LP ( 2)Br 8 -- -- 90.0 127.6 -- -- -- -- 34. LP ( 3)Br 8 -- -- 0.0 0.0 -- -- -- -- 78. BD*( 1)Al 1 -Cl 5 136.0 157.5 142.4 157.6 6.4 51.3 338.0 7.3 79. BD*( 1)Al 1 -Cl 6 44.0 157.5 37.6 157.6 6.4 128.7 338.0 7.3 82. BD*( 1)Al 4 -Cl 5 136.0 337.5 142.4 337.6 6.4 51.3 158.0 7.3 83. BD*( 1)Al 4 -Cl 6 44.0 337.5 37.6 337.6 6.4 128.7 158.0 7.3 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Al 1 -Cl 3 / 78. BD*( 1)Al 1 -Cl 5 2.87 0.60 0.038 1. BD ( 1)Al 1 -Cl 3 / 79. BD*( 1)Al 1 -Cl 6 2.88 0.60 0.038 1. BD ( 1)Al 1 -Cl 3 / 80. BD*( 1)Al 1 -Br 7 1.93 0.66 0.032 2. BD ( 1)Al 1 -Cl 5 / 52. RY*( 1)Al 4 0.51 1.05 0.021 2. BD ( 1)Al 1 -Cl 5 / 56. RY*( 5)Al 4 0.51 0.87 0.019 2. BD ( 1)Al 1 -Cl 5 / 77. BD*( 1)Al 1 -Cl 3 2.02 0.66 0.033 2. BD ( 1)Al 1 -Cl 5 / 79. BD*( 1)Al 1 -Cl 6 3.03 0.53 0.037 2. BD ( 1)Al 1 -Cl 5 / 80. BD*( 1)Al 1 -Br 7 1.69 0.59 0.029 2. BD ( 1)Al 1 -Cl 5 / 81. BD*( 1)Cl 2 -Al 4 0.54 0.66 0.017 2. BD ( 1)Al 1 -Cl 5 / 82. BD*( 1)Al 4 -Cl 5 0.99 0.53 0.021 2. BD ( 1)Al 1 -Cl 5 / 83. BD*( 1)Al 4 -Cl 6 2.46 0.53 0.033 2. BD ( 1)Al 1 -Cl 5 / 84. BD*( 1)Al 4 -Br 8 0.56 0.59 0.016 3. BD ( 1)Al 1 -Cl 6 / 52. RY*( 1)Al 4 0.51 1.05 0.021 3. BD ( 1)Al 1 -Cl 6 / 56. RY*( 5)Al 4 0.51 0.87 0.019 3. BD ( 1)Al 1 -Cl 6 / 77. BD*( 1)Al 1 -Cl 3 2.02 0.66 0.033 3. BD ( 1)Al 1 -Cl 6 / 78. BD*( 1)Al 1 -Cl 5 3.03 0.53 0.037 3. BD ( 1)Al 1 -Cl 6 / 80. BD*( 1)Al 1 -Br 7 1.69 0.59 0.029 3. BD ( 1)Al 1 -Cl 6 / 81. BD*( 1)Cl 2 -Al 4 0.54 0.66 0.017 3. BD ( 1)Al 1 -Cl 6 / 82. BD*( 1)Al 4 -Cl 5 2.46 0.53 0.033 3. BD ( 1)Al 1 -Cl 6 / 83. BD*( 1)Al 4 -Cl 6 0.99 0.53 0.021 3. BD ( 1)Al 1 -Cl 6 / 84. BD*( 1)Al 4 -Br 8 0.56 0.59 0.016 4. BD ( 1)Al 1 -Br 7 / 77. BD*( 1)Al 1 -Cl 3 2.80 0.62 0.038 4. BD ( 1)Al 1 -Br 7 / 78. BD*( 1)Al 1 -Cl 5 3.30 0.48 0.037 4. BD ( 1)Al 1 -Br 7 / 79. BD*( 1)Al 1 -Cl 6 3.29 0.48 0.037 5. BD ( 1)Cl 2 -Al 4 / 82. BD*( 1)Al 4 -Cl 5 2.88 0.60 0.038 5. BD ( 1)Cl 2 -Al 4 / 83. BD*( 1)Al 4 -Cl 6 2.88 0.60 0.038 5. BD ( 1)Cl 2 -Al 4 / 84. BD*( 1)Al 4 -Br 8 1.93 0.66 0.032 6. BD ( 1)Al 4 -Cl 5 / 35. RY*( 1)Al 1 0.51 1.05 0.021 6. BD ( 1)Al 4 -Cl 5 / 39. RY*( 5)Al 1 0.51 0.87 0.019 6. BD ( 1)Al 4 -Cl 5 / 77. BD*( 1)Al 1 -Cl 3 0.54 0.66 0.017 6. BD ( 1)Al 4 -Cl 5 / 78. BD*( 1)Al 1 -Cl 5 0.99 0.53 0.021 6. BD ( 1)Al 4 -Cl 5 / 79. BD*( 1)Al 1 -Cl 6 2.46 0.53 0.033 6. BD ( 1)Al 4 -Cl 5 / 80. BD*( 1)Al 1 -Br 7 0.56 0.59 0.016 6. BD ( 1)Al 4 -Cl 5 / 81. BD*( 1)Cl 2 -Al 4 2.02 0.66 0.033 6. BD ( 1)Al 4 -Cl 5 / 83. BD*( 1)Al 4 -Cl 6 3.03 0.53 0.037 6. BD ( 1)Al 4 -Cl 5 / 84. BD*( 1)Al 4 -Br 8 1.69 0.59 0.029 7. BD ( 1)Al 4 -Cl 6 / 35. RY*( 1)Al 1 0.51 1.05 0.021 7. BD ( 1)Al 4 -Cl 6 / 39. RY*( 5)Al 1 0.51 0.87 0.019 7. BD ( 1)Al 4 -Cl 6 / 77. BD*( 1)Al 1 -Cl 3 0.54 0.66 0.017 7. BD ( 1)Al 4 -Cl 6 / 78. BD*( 1)Al 1 -Cl 5 2.46 0.53 0.033 7. BD ( 1)Al 4 -Cl 6 / 79. BD*( 1)Al 1 -Cl 6 0.99 0.53 0.021 7. BD ( 1)Al 4 -Cl 6 / 80. BD*( 1)Al 1 -Br 7 0.56 0.59 0.016 7. BD ( 1)Al 4 -Cl 6 / 81. BD*( 1)Cl 2 -Al 4 2.02 0.66 0.033 7. BD ( 1)Al 4 -Cl 6 / 82. BD*( 1)Al 4 -Cl 5 3.03 0.53 0.037 7. BD ( 1)Al 4 -Cl 6 / 84. BD*( 1)Al 4 -Br 8 1.69 0.59 0.029 8. BD ( 1)Al 4 -Br 8 / 81. BD*( 1)Cl 2 -Al 4 2.80 0.62 0.038 8. BD ( 1)Al 4 -Br 8 / 82. BD*( 1)Al 4 -Cl 5 3.30 0.48 0.037 8. BD ( 1)Al 4 -Br 8 / 83. BD*( 1)Al 4 -Cl 6 3.29 0.48 0.037 10. CR ( 2)Al 1 / 78. BD*( 1)Al 1 -Cl 5 0.51 4.84 0.046 10. CR ( 2)Al 1 / 79. BD*( 1)Al 1 -Cl 6 0.51 4.84 0.046 10. CR ( 2)Al 1 / 82. BD*( 1)Al 4 -Cl 5 0.85 4.84 0.060 10. CR ( 2)Al 1 / 83. BD*( 1)Al 4 -Cl 6 0.85 4.84 0.060 15. CR ( 2)Al 4 / 78. BD*( 1)Al 1 -Cl 5 0.85 4.84 0.060 15. CR ( 2)Al 4 / 79. BD*( 1)Al 1 -Cl 6 0.85 4.84 0.060 15. CR ( 2)Al 4 / 82. BD*( 1)Al 4 -Cl 5 0.51 4.84 0.046 15. CR ( 2)Al 4 / 83. BD*( 1)Al 4 -Cl 6 0.51 4.84 0.046 19. LP ( 1)Cl 2 / 44. RY*( 1)Cl 2 1.01 8.04 0.081 19. LP ( 1)Cl 2 / 47. RY*( 4)Cl 2 0.57 2.23 0.032 19. LP ( 1)Cl 2 / 53. RY*( 2)Al 4 3.68 1.15 0.058 19. LP ( 1)Cl 2 / 57. RY*( 6)Al 4 0.68 0.95 0.023 19. LP ( 1)Cl 2 / 81. BD*( 1)Cl 2 -Al 4 0.67 0.75 0.020 19. LP ( 1)Cl 2 / 84. BD*( 1)Al 4 -Br 8 1.06 0.67 0.024 20. LP ( 2)Cl 2 / 52. RY*( 1)Al 4 4.25 0.84 0.054 20. LP ( 2)Cl 2 / 56. RY*( 5)Al 4 0.58 0.66 0.018 20. LP ( 2)Cl 2 / 74. RY*( 2)Br 8 0.64 10.57 0.075 20. LP ( 2)Cl 2 / 75. RY*( 3)Br 8 0.61 3.28 0.041 20. LP ( 2)Cl 2 / 76. RY*( 4)Br 8 0.58 7.13 0.059 20. LP ( 2)Cl 2 / 82. BD*( 1)Al 4 -Cl 5 3.63 0.31 0.031 20. LP ( 2)Cl 2 / 83. BD*( 1)Al 4 -Cl 6 3.64 0.31 0.031 20. LP ( 2)Cl 2 / 84. BD*( 1)Al 4 -Br 8 7.31 0.38 0.047 21. LP ( 3)Cl 2 / 54. RY*( 3)Al 4 2.30 0.93 0.042 21. LP ( 3)Cl 2 / 55. RY*( 4)Al 4 1.29 0.76 0.028 21. LP ( 3)Cl 2 / 82. BD*( 1)Al 4 -Cl 5 7.38 0.32 0.044 21. LP ( 3)Cl 2 / 83. BD*( 1)Al 4 -Cl 6 7.37 0.32 0.044 22. LP ( 1)Cl 3 / 36. RY*( 2)Al 1 3.68 1.15 0.058 22. LP ( 1)Cl 3 / 40. RY*( 6)Al 1 0.68 0.95 0.023 22. LP ( 1)Cl 3 / 48. RY*( 1)Cl 3 1.01 8.04 0.081 22. LP ( 1)Cl 3 / 51. RY*( 4)Cl 3 0.57 2.23 0.032 22. LP ( 1)Cl 3 / 77. BD*( 1)Al 1 -Cl 3 0.67 0.75 0.020 22. LP ( 1)Cl 3 / 80. BD*( 1)Al 1 -Br 7 1.06 0.67 0.024 23. LP ( 2)Cl 3 / 35. RY*( 1)Al 1 4.25 0.84 0.054 23. LP ( 2)Cl 3 / 39. RY*( 5)Al 1 0.58 0.66 0.018 23. LP ( 2)Cl 3 / 70. RY*( 2)Br 7 0.64 10.55 0.075 23. LP ( 2)Cl 3 / 71. RY*( 3)Br 7 0.61 3.29 0.041 23. LP ( 2)Cl 3 / 72. RY*( 4)Br 7 0.58 7.13 0.059 23. LP ( 2)Cl 3 / 78. BD*( 1)Al 1 -Cl 5 3.63 0.31 0.031 23. LP ( 2)Cl 3 / 79. BD*( 1)Al 1 -Cl 6 3.65 0.31 0.031 23. LP ( 2)Cl 3 / 80. BD*( 1)Al 1 -Br 7 7.31 0.38 0.047 24. LP ( 3)Cl 3 / 37. RY*( 3)Al 1 2.30 0.93 0.042 24. LP ( 3)Cl 3 / 38. RY*( 4)Al 1 1.29 0.76 0.028 24. LP ( 3)Cl 3 / 78. BD*( 1)Al 1 -Cl 5 7.39 0.32 0.044 24. LP ( 3)Cl 3 / 79. BD*( 1)Al 1 -Cl 6 7.37 0.32 0.044 25. LP ( 1)Cl 5 / 37. RY*( 3)Al 1 0.93 1.23 0.030 25. LP ( 1)Cl 5 / 54. RY*( 3)Al 4 0.93 1.23 0.030 25. LP ( 1)Cl 5 / 61. RY*( 1)Cl 5 0.70 7.83 0.067 26. LP ( 2)Cl 5 / 36. RY*( 2)Al 1 0.80 0.89 0.024 26. LP ( 2)Cl 5 / 53. RY*( 2)Al 4 0.80 0.89 0.024 26. LP ( 2)Cl 5 / 77. BD*( 1)Al 1 -Cl 3 2.80 0.49 0.033 26. LP ( 2)Cl 5 / 80. BD*( 1)Al 1 -Br 7 2.65 0.42 0.030 26. LP ( 2)Cl 5 / 81. BD*( 1)Cl 2 -Al 4 2.80 0.49 0.033 26. LP ( 2)Cl 5 / 84. BD*( 1)Al 4 -Br 8 2.65 0.42 0.030 27. LP ( 1)Cl 6 / 37. RY*( 3)Al 1 0.93 1.23 0.030 27. LP ( 1)Cl 6 / 54. RY*( 3)Al 4 0.93 1.23 0.030 27. LP ( 1)Cl 6 / 65. RY*( 1)Cl 6 0.70 7.83 0.067 28. LP ( 2)Cl 6 / 36. RY*( 2)Al 1 0.80 0.89 0.024 28. LP ( 2)Cl 6 / 53. RY*( 2)Al 4 0.80 0.89 0.024 28. LP ( 2)Cl 6 / 77. BD*( 1)Al 1 -Cl 3 2.80 0.49 0.033 28. LP ( 2)Cl 6 / 80. BD*( 1)Al 1 -Br 7 2.65 0.42 0.030 28. LP ( 2)Cl 6 / 81. BD*( 1)Cl 2 -Al 4 2.80 0.49 0.033 28. LP ( 2)Cl 6 / 84. BD*( 1)Al 4 -Br 8 2.65 0.42 0.030 29. LP ( 1)Br 7 / 35. RY*( 1)Al 1 1.71 1.14 0.039 29. LP ( 1)Br 7 / 36. RY*( 2)Al 1 1.49 1.15 0.037 29. LP ( 1)Br 7 / 39. RY*( 5)Al 1 1.03 0.96 0.028 29. LP ( 1)Br 7 / 70. RY*( 2)Br 7 1.10 10.85 0.098 29. LP ( 1)Br 7 / 71. RY*( 3)Br 7 0.77 3.59 0.047 29. LP ( 1)Br 7 / 72. RY*( 4)Br 7 1.01 7.43 0.078 29. LP ( 1)Br 7 / 77. BD*( 1)Al 1 -Cl 3 0.96 0.75 0.024 29. LP ( 1)Br 7 / 80. BD*( 1)Al 1 -Br 7 0.68 0.68 0.020 30. LP ( 2)Br 7 / 35. RY*( 1)Al 1 1.23 0.81 0.028 30. LP ( 2)Br 7 / 36. RY*( 2)Al 1 1.62 0.82 0.033 30. LP ( 2)Br 7 / 40. RY*( 6)Al 1 0.61 0.62 0.018 30. LP ( 2)Br 7 / 48. RY*( 1)Cl 3 0.82 7.71 0.072 30. LP ( 2)Br 7 / 77. BD*( 1)Al 1 -Cl 3 5.55 0.41 0.043 30. LP ( 2)Br 7 / 78. BD*( 1)Al 1 -Cl 5 2.81 0.28 0.026 30. LP ( 2)Br 7 / 79. BD*( 1)Al 1 -Cl 6 2.79 0.28 0.025 31. LP ( 3)Br 7 / 37. RY*( 3)Al 1 0.94 0.89 0.026 31. LP ( 3)Br 7 / 38. RY*( 4)Al 1 1.44 0.72 0.029 31. LP ( 3)Br 7 / 78. BD*( 1)Al 1 -Cl 5 5.58 0.28 0.036 31. LP ( 3)Br 7 / 79. BD*( 1)Al 1 -Cl 6 5.59 0.28 0.036 32. LP ( 1)Br 8 / 52. RY*( 1)Al 4 1.71 1.14 0.039 32. LP ( 1)Br 8 / 53. RY*( 2)Al 4 1.49 1.15 0.037 32. LP ( 1)Br 8 / 56. RY*( 5)Al 4 1.03 0.96 0.028 32. LP ( 1)Br 8 / 74. RY*( 2)Br 8 1.10 10.87 0.098 32. LP ( 1)Br 8 / 75. RY*( 3)Br 8 0.77 3.57 0.047 32. LP ( 1)Br 8 / 76. RY*( 4)Br 8 1.01 7.43 0.078 32. LP ( 1)Br 8 / 81. BD*( 1)Cl 2 -Al 4 0.96 0.75 0.024 32. LP ( 1)Br 8 / 84. BD*( 1)Al 4 -Br 8 0.68 0.68 0.020 33. LP ( 2)Br 8 / 44. RY*( 1)Cl 2 0.82 7.71 0.072 33. LP ( 2)Br 8 / 52. RY*( 1)Al 4 1.23 0.81 0.028 33. LP ( 2)Br 8 / 53. RY*( 2)Al 4 1.62 0.82 0.033 33. LP ( 2)Br 8 / 57. RY*( 6)Al 4 0.61 0.62 0.018 33. LP ( 2)Br 8 / 81. BD*( 1)Cl 2 -Al 4 5.55 0.41 0.043 33. LP ( 2)Br 8 / 82. BD*( 1)Al 4 -Cl 5 2.80 0.28 0.026 33. LP ( 2)Br 8 / 83. BD*( 1)Al 4 -Cl 6 2.80 0.28 0.025 34. LP ( 3)Br 8 / 54. RY*( 3)Al 4 0.94 0.89 0.026 34. LP ( 3)Br 8 / 55. RY*( 4)Al 4 1.44 0.72 0.029 34. LP ( 3)Br 8 / 82. BD*( 1)Al 4 -Cl 5 5.58 0.28 0.036 34. LP ( 3)Br 8 / 83. BD*( 1)Al 4 -Cl 6 5.59 0.28 0.036 78. BD*( 1)Al 1 -Cl 5 / 37. RY*( 3)Al 1 0.82 0.62 0.067 78. BD*( 1)Al 1 -Cl 5 / 61. RY*( 1)Cl 5 0.59 7.22 0.207 78. BD*( 1)Al 1 -Cl 5 / 77. BD*( 1)Al 1 -Cl 3 1.72 0.14 0.039 78. BD*( 1)Al 1 -Cl 5 / 80. BD*( 1)Al 1 -Br 7 3.70 0.06 0.039 79. BD*( 1)Al 1 -Cl 6 / 37. RY*( 3)Al 1 0.82 0.62 0.067 79. BD*( 1)Al 1 -Cl 6 / 65. RY*( 1)Cl 6 0.59 7.22 0.207 79. BD*( 1)Al 1 -Cl 6 / 77. BD*( 1)Al 1 -Cl 3 1.72 0.14 0.039 79. BD*( 1)Al 1 -Cl 6 / 80. BD*( 1)Al 1 -Br 7 3.71 0.06 0.039 82. BD*( 1)Al 4 -Cl 5 / 54. RY*( 3)Al 4 0.82 0.62 0.067 82. BD*( 1)Al 4 -Cl 5 / 61. RY*( 1)Cl 5 0.59 7.22 0.207 82. BD*( 1)Al 4 -Cl 5 / 81. BD*( 1)Cl 2 -Al 4 1.72 0.14 0.039 82. BD*( 1)Al 4 -Cl 5 / 84. BD*( 1)Al 4 -Br 8 3.70 0.06 0.039 83. BD*( 1)Al 4 -Cl 6 / 54. RY*( 3)Al 4 0.82 0.62 0.067 83. BD*( 1)Al 4 -Cl 6 / 65. RY*( 1)Cl 6 0.59 7.22 0.207 83. BD*( 1)Al 4 -Cl 6 / 81. BD*( 1)Cl 2 -Al 4 1.72 0.14 0.039 83. BD*( 1)Al 4 -Cl 6 / 84. BD*( 1)Al 4 -Br 8 3.70 0.06 0.039 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Al2Cl4Br2) 1. BD ( 1)Al 1 -Cl 3 1.96634 -0.63234 79(g),78(g),80(g) 2. BD ( 1)Al 1 -Cl 5 1.95894 -0.56127 79(g),83(v),77(g),80(g) 82(g),84(v),81(v),56(v) 52(v) 3. BD ( 1)Al 1 -Cl 6 1.95894 -0.56128 78(g),82(v),77(g),80(g) 83(g),84(v),81(v),56(v) 52(v) 4. BD ( 1)Al 1 -Br 7 1.95265 -0.51702 78(g),79(g),77(g) 5. BD ( 1)Cl 2 -Al 4 1.96633 -0.63229 82(g),83(g),84(g) 6. BD ( 1)Al 4 -Cl 5 1.95894 -0.56125 83(g),79(v),81(g),84(g) 78(g),80(v),77(v),39(v) 35(v) 7. BD ( 1)Al 4 -Cl 6 1.95894 -0.56126 82(g),78(v),81(g),84(g) 79(g),80(v),77(v),39(v) 35(v) 8. BD ( 1)Al 4 -Br 8 1.95264 -0.51703 82(g),83(g),81(g) 9. CR ( 1)Al 1 2.00000 -55.55819 10. CR ( 2)Al 1 1.99947 -4.88047 82(v),83(v),78(g),79(g) 11. CR ( 3)Al 1 1.99992 -2.82590 12. CR ( 4)Al 1 1.99993 -2.82337 13. CR ( 5)Al 1 1.99993 -2.82753 14. CR ( 1)Al 4 2.00000 -55.55824 15. CR ( 2)Al 4 1.99947 -4.88047 78(v),79(v),82(g),83(g) 16. CR ( 3)Al 4 1.99992 -2.82592 17. CR ( 4)Al 4 1.99993 -2.82338 18. CR ( 5)Al 4 1.99993 -2.82754 19. LP ( 1)Cl 2 1.97608 -0.64513 53(v),84(v),44(g),81(g) 57(v),47(g) 20. LP ( 2)Cl 2 1.92186 -0.35066 84(v),52(v),83(v),82(v) 74(r),75(r),76(r),56(v) 21. LP ( 3)Cl 2 1.91553 -0.35099 82(v),83(v),54(v),55(v) 22. LP ( 1)Cl 3 1.97608 -0.64510 36(v),80(v),48(g),77(g) 40(v),51(g) 23. LP ( 2)Cl 3 1.92185 -0.35067 80(v),35(v),79(v),78(v) 70(r),71(r),72(r),39(v) 24. LP ( 3)Cl 3 1.91552 -0.35099 78(v),79(v),37(v),38(v) 25. LP ( 1)Cl 5 1.97788 -0.64552 54(v),37(v),61(g) 26. LP ( 2)Cl 5 1.95341 -0.38943 77(v),81(v),80(v),84(v) 36(v),53(v) 27. LP ( 1)Cl 6 1.97788 -0.64552 37(v),54(v),65(g) 28. LP ( 2)Cl 6 1.95340 -0.38943 81(v),77(v),80(v),84(v) 53(v),36(v) 29. LP ( 1)Br 7 1.97814 -0.64861 35(v),36(v),70(g),39(v) 72(g),77(v),71(g),80(g) 30. LP ( 2)Br 7 1.93430 -0.31330 77(v),78(v),79(v),36(v) 35(v),48(r),40(v) 31. LP ( 3)Br 7 1.92829 -0.31254 79(v),78(v),38(v),37(v) 32. LP ( 1)Br 8 1.97813 -0.64863 52(v),53(v),74(g),56(v) 76(g),81(v),75(g),84(g) 33. LP ( 2)Br 8 1.93430 -0.31330 81(v),82(v),83(v),53(v) 52(v),44(r),57(v) 34. LP ( 3)Br 8 1.92829 -0.31254 83(v),82(v),55(v),54(v) 35. RY*( 1)Al 1 0.02490 0.49251 36. RY*( 2)Al 1 0.02299 0.50519 37. RY*( 3)Al 1 0.01799 0.58092 38. RY*( 4)Al 1 0.00734 0.40477 39. RY*( 5)Al 1 0.00476 0.30974 40. RY*( 6)Al 1 0.00396 0.30561 41. RY*( 7)Al 1 0.00218 0.21371 42. RY*( 8)Al 1 0.00199 0.36054 43. RY*( 9)Al 1 0.00077 0.25935 44. RY*( 1)Cl 2 0.00018 7.39810 45. RY*( 2)Cl 2 0.00007 0.78637 46. RY*( 3)Cl 2 0.00008 0.73045 47. RY*( 4)Cl 2 0.00002 1.58358 48. RY*( 1)Cl 3 0.00018 7.39837 49. RY*( 2)Cl 3 0.00007 0.78636 50. RY*( 3)Cl 3 0.00008 0.73046 51. RY*( 4)Cl 3 0.00002 1.58367 52. RY*( 1)Al 4 0.02490 0.49249 53. RY*( 2)Al 4 0.02299 0.50520 54. RY*( 3)Al 4 0.01799 0.58089 55. RY*( 4)Al 4 0.00734 0.40477 56. RY*( 5)Al 4 0.00476 0.30975 57. RY*( 6)Al 4 0.00396 0.30561 58. RY*( 7)Al 4 0.00218 0.21372 59. RY*( 8)Al 4 0.00199 0.36053 60. RY*( 9)Al 4 0.00077 0.25937 61. RY*( 1)Cl 5 0.00044 7.18306 62. RY*( 2)Cl 5 0.00016 0.71948 63. RY*( 3)Cl 5 0.00010 0.86333 64. RY*( 4)Cl 5 0.00002 1.96806 65. RY*( 1)Cl 6 0.00044 7.18319 66. RY*( 2)Cl 6 0.00016 0.71944 67. RY*( 3)Cl 6 0.00010 0.86335 68. RY*( 4)Cl 6 0.00002 1.96805 69. RY*( 1)Br 7 0.00012 0.54757 70. RY*( 2)Br 7 0.00007 10.20210 71. RY*( 3)Br 7 0.00006 2.93916 72. RY*( 4)Br 7 0.00002 6.77797 73. RY*( 1)Br 8 0.00012 0.54755 74. RY*( 2)Br 8 0.00007 10.21651 75. RY*( 3)Br 8 0.00006 2.92526 76. RY*( 4)Br 8 0.00002 6.77745 77. BD*( 1)Al 1 -Cl 3 0.08520 0.10126 78. BD*( 1)Al 1 -Cl 5 0.15860 -0.03575 79(g),82(g),83(v),80(g) 77(g),37(g),61(g) 79. BD*( 1)Al 1 -Cl 6 0.15860 -0.03575 78(g),83(g),82(v),80(g) 77(g),37(g),65(g) 80. BD*( 1)Al 1 -Br 7 0.08778 0.02910 81. BD*( 1)Cl 2 -Al 4 0.08520 0.10118 82. BD*( 1)Al 4 -Cl 5 0.15861 -0.03577 83(g),78(g),79(v),84(g) 81(g),54(g),61(g) 83. BD*( 1)Al 4 -Cl 6 0.15860 -0.03577 82(g),79(g),78(v),84(g) 81(g),54(g),65(g) 84. BD*( 1)Al 4 -Br 8 0.08778 0.02909 ------------------------------- Total Lewis 162.84315 ( 99.2946%) Valence non-Lewis 0.98037 ( 0.5978%) Rydberg non-Lewis 0.17649 ( 0.1076%) ------------------------------- Total unit 1 164.00000 (100.0000%) Charge unit 1 0.00000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 592 LenP2D= 2193. 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 -0.001516108 -0.022398268 0.000027958 2 17 -0.001471823 -0.000780553 0.000001762 3 17 0.001453800 0.000816389 -0.000004212 4 13 0.001525458 0.022373366 -0.000040359 5 17 0.000000989 0.000037199 0.025476474 6 17 0.000005589 -0.000044653 -0.025474475 7 35 0.014311812 0.021750084 -0.000025447 8 35 -0.014309717 -0.021753565 0.000038299 ------------------------------------------------------------------- Cartesian Forces: Max 0.025476474 RMS 0.012359744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025989923 RMS 0.008488249 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 0.08882 0.08882 0.09682 0.10575 Eigenvalues --- 0.10575 0.11617 0.11739 0.14019 0.14019 Eigenvalues --- 0.14020 0.14020 0.15870 0.16312 0.17396 Eigenvalues --- 0.25000 0.25322 0.25331 RFO step: Lambda=-2.01222785D-02 EMin= 2.30000026D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.729 Iteration 1 RMS(Cart)= 0.05240161 RMS(Int)= 0.00031029 Iteration 2 RMS(Cart)= 0.00037502 RMS(Int)= 0.00004699 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00004699 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96674 -0.00002 0.00000 -0.00005 -0.00005 3.96670 R2 4.60850 -0.01411 0.00000 -0.08179 -0.08179 4.52672 R3 4.60850 -0.01411 0.00000 -0.08177 -0.08177 4.52673 R4 4.51645 -0.02599 0.00000 -0.17401 -0.17401 4.34244 R5 3.96696 -0.00006 0.00000 -0.00015 -0.00015 3.96681 R6 4.60862 -0.01411 0.00000 -0.08180 -0.08180 4.52682 R7 4.60859 -0.01412 0.00000 -0.08181 -0.08181 4.52678 R8 4.51645 -0.02599 0.00000 -0.17402 -0.17402 4.34242 A1 1.92424 0.00049 0.00000 -0.00030 -0.00037 1.92387 A2 1.92396 0.00050 0.00000 -0.00026 -0.00033 1.92363 A3 2.09862 0.00318 0.00000 0.01614 0.01610 2.11472 A4 1.60588 -0.00753 0.00000 -0.02315 -0.02319 1.58268 A5 1.92402 0.00035 0.00000 -0.00122 -0.00131 1.92271 A6 1.92430 0.00034 0.00000 -0.00126 -0.00135 1.92295 A7 1.92412 0.00050 0.00000 -0.00028 -0.00035 1.92377 A8 1.92409 0.00049 0.00000 -0.00029 -0.00036 1.92374 A9 2.09875 0.00317 0.00000 0.01611 0.01608 2.11483 A10 1.60583 -0.00753 0.00000 -0.02314 -0.02318 1.58265 A11 1.92399 0.00035 0.00000 -0.00120 -0.00129 1.92270 A12 1.92418 0.00034 0.00000 -0.00124 -0.00133 1.92285 A13 1.53573 0.00753 0.00000 0.02315 0.02319 1.55892 A14 1.53574 0.00753 0.00000 0.02314 0.02319 1.55893 D1 1.96268 -0.00248 0.00000 -0.00992 -0.00989 1.95279 D2 0.00011 0.00000 0.00000 -0.00001 -0.00001 0.00010 D3 -1.96279 0.00268 0.00000 0.01116 0.01111 -1.95168 D4 -1.96293 0.00249 0.00000 0.00995 0.00992 -1.95302 D5 -0.00011 0.00000 0.00000 0.00001 0.00001 -0.00010 D6 1.96254 -0.00268 0.00000 -0.01113 -0.01108 1.95146 D7 1.96257 -0.00248 0.00000 -0.00992 -0.00988 1.95268 D8 -0.00011 0.00000 0.00000 0.00001 0.00001 -0.00010 D9 -1.96285 0.00268 0.00000 0.01115 0.01110 -1.95175 D10 -1.96259 0.00248 0.00000 0.00991 0.00988 -1.95271 D11 0.00011 0.00000 0.00000 -0.00001 -0.00001 0.00010 D12 1.96269 -0.00267 0.00000 -0.01112 -0.01107 1.95162 Item Value Threshold Converged? Maximum Force 0.025990 0.000450 NO RMS Force 0.008488 0.000300 NO Maximum Displacement 0.155623 0.001800 NO RMS Displacement 0.052421 0.001200 NO Predicted change in Energy=-1.023815D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.683711 -0.007390 -0.000016 2 17 0 2.723961 -1.815950 0.002876 3 17 0 -2.724133 1.815705 -0.002470 4 13 0 1.683782 0.007351 0.000040 5 17 0 0.000037 -0.002490 -1.703860 6 17 0 -0.000024 0.002684 1.703871 7 35 0 -2.802061 -2.014806 0.002653 8 35 0 2.802215 2.014712 -0.003202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 4.764291 0.000000 3 Cl 2.099085 6.547570 0.000000 4 Al 3.367526 2.099144 4.764438 0.000000 5 Cl 2.395436 3.690711 3.690754 2.395490 0.000000 6 Cl 2.395441 3.690652 3.690449 2.395468 3.407735 7 Br 2.297919 5.529598 3.831307 4.920560 3.848811 8 Br 4.920614 3.831466 5.529930 2.297912 3.848837 6 7 8 6 Cl 0.000000 7 Br 3.849132 0.000000 8 Br 3.849013 6.902532 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 1.566677 -0.616874 0.000045 2 17 0 -1.857475 2.695776 0.000337 3 17 0 1.857746 -2.695681 0.000213 4 13 0 -1.566709 0.616867 0.000123 5 17 0 -0.000010 0.000016 -1.703789 6 17 0 -0.000054 -0.000261 1.703946 7 35 0 3.349082 0.833460 -0.000174 8 35 0 -3.349171 -0.833385 -0.000232 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6013027 0.2152201 0.1816219 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 327.8384787454 Hartrees. 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= 592 LenP2D= 2199. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 84 RedAO= T EigKep= 1.13D-02 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_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.000005 0.000000 -0.006354 Ang= 0.73 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) = -571.434282810 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.1105 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 592 LenP2D= 2199. 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 0.003784125 -0.008511957 0.000010431 2 17 -0.000759369 -0.001501654 0.000002524 3 17 0.000750260 0.001521166 -0.000004811 4 13 -0.003782866 0.008499054 -0.000016612 5 17 0.000001208 0.000025035 0.016932770 6 17 0.000003778 -0.000030256 -0.016931219 7 35 0.004654330 0.006511779 -0.000005800 8 35 -0.004651466 -0.006513166 0.000012717 ------------------------------------------------------------------- Cartesian Forces: Max 0.016932770 RMS 0.006057145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009252939 RMS 0.004279372 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.08D-02 DEPred=-1.02D-02 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0440D-01 Trust test= 1.06D+00 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.07538 0.08882 0.10008 0.10575 Eigenvalues --- 0.11615 0.11830 0.11881 0.13680 0.13680 Eigenvalues --- 0.13686 0.13686 0.15754 0.16626 0.17555 Eigenvalues --- 0.24528 0.25326 0.25365 RFO step: Lambda=-2.07191043D-03 EMin= 2.30000020D-03 Quartic linear search produced a step of 0.61110. Iteration 1 RMS(Cart)= 0.04292960 RMS(Int)= 0.00041631 Iteration 2 RMS(Cart)= 0.00067826 RMS(Int)= 0.00014503 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00014503 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96670 0.00095 -0.00003 0.00601 0.00598 3.97268 R2 4.52672 -0.00925 -0.04998 -0.05852 -0.10850 4.41822 R3 4.52673 -0.00925 -0.04997 -0.05852 -0.10849 4.41824 R4 4.34244 -0.00795 -0.10634 0.03802 -0.06832 4.27412 R5 3.96681 0.00093 -0.00009 0.00597 0.00587 3.97268 R6 4.52682 -0.00925 -0.04999 -0.05855 -0.10854 4.41828 R7 4.52678 -0.00925 -0.04999 -0.05855 -0.10854 4.41824 R8 4.34242 -0.00795 -0.10634 0.03804 -0.06831 4.27412 A1 1.92387 0.00003 -0.00023 -0.00505 -0.00559 1.91828 A2 1.92363 0.00004 -0.00020 -0.00500 -0.00551 1.91812 A3 2.11472 0.00219 0.00984 0.01327 0.02301 2.13773 A4 1.58268 -0.00535 -0.01417 -0.02011 -0.03440 1.54828 A5 1.92271 0.00054 -0.00080 0.00389 0.00297 1.92568 A6 1.92295 0.00053 -0.00082 0.00382 0.00288 1.92583 A7 1.92377 0.00003 -0.00021 -0.00503 -0.00556 1.91821 A8 1.92374 0.00003 -0.00022 -0.00503 -0.00556 1.91817 A9 2.11483 0.00219 0.00982 0.01324 0.02297 2.13779 A10 1.58265 -0.00535 -0.01417 -0.02010 -0.03438 1.54827 A11 1.92270 0.00054 -0.00079 0.00390 0.00299 1.92569 A12 1.92285 0.00053 -0.00081 0.00385 0.00292 1.92577 A13 1.55892 0.00535 0.01417 0.02010 0.03439 1.59332 A14 1.55893 0.00535 0.01417 0.02010 0.03439 1.59332 D1 1.95279 -0.00211 -0.00604 -0.01430 -0.02014 1.93266 D2 0.00010 0.00000 -0.00001 -0.00002 -0.00003 0.00007 D3 -1.95168 0.00149 0.00679 0.00329 0.01003 -1.94165 D4 -1.95302 0.00212 0.00606 0.01435 0.02020 -1.93282 D5 -0.00010 0.00000 0.00001 0.00002 0.00003 -0.00007 D6 1.95146 -0.00148 -0.00677 -0.00323 -0.00996 1.94150 D7 1.95268 -0.00211 -0.00604 -0.01428 -0.02011 1.93257 D8 -0.00010 0.00000 0.00001 0.00002 0.00003 -0.00007 D9 -1.95175 0.00149 0.00678 0.00329 0.01004 -1.94171 D10 -1.95271 0.00211 0.00604 0.01428 0.02011 -1.93260 D11 0.00010 0.00000 -0.00001 -0.00002 -0.00003 0.00007 D12 1.95162 -0.00148 -0.00677 -0.00326 -0.00998 1.94164 Item Value Threshold Converged? Maximum Force 0.009253 0.000450 NO RMS Force 0.004279 0.000300 NO Maximum Displacement 0.131080 0.001800 NO RMS Displacement 0.043156 0.001200 NO Predicted change in Energy=-3.653652D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.671654 -0.015892 -0.000013 2 17 0 2.690075 -1.823273 0.002835 3 17 0 -2.690234 1.823116 -0.002563 4 13 0 1.671702 0.015849 0.000002 5 17 0 0.000030 -0.002402 -1.634525 6 17 0 -0.000007 0.002518 1.634507 7 35 0 -2.752124 -2.002892 0.002738 8 35 0 2.752277 2.002789 -0.003091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 4.721368 0.000000 3 Cl 2.102252 6.499531 0.000000 4 Al 3.343506 2.102252 4.721515 0.000000 5 Cl 2.338020 3.637700 3.637765 2.338055 0.000000 6 Cl 2.338032 3.637638 3.637567 2.338032 3.269035 7 Br 2.261768 5.445163 3.826513 4.862670 3.775837 8 Br 4.862741 3.826572 5.445476 2.261765 3.775875 6 7 8 6 Cl 0.000000 7 Br 3.776041 0.000000 8 Br 3.775960 6.807639 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 1.555868 -0.611579 0.000023 2 17 0 -1.811061 2.698271 0.000220 3 17 0 1.811286 -2.698257 0.000152 4 13 0 -1.555877 0.611565 0.000066 5 17 0 0.000000 -0.000004 -1.634477 6 17 0 -0.000045 -0.000167 1.634558 7 35 0 3.302067 0.825913 -0.000108 8 35 0 -3.302151 -0.825832 -0.000145 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6141330 0.2227417 0.1859297 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 332.5197684025 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 593 LenP2D= 2206. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 84 RedAO= T EigKep= 1.08D-02 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_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000008 0.000000 0.001353 Ang= 0.15 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) = -571.437814828 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.1101 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 593 LenP2D= 2206. 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 0.002056721 -0.000127399 0.000000352 2 17 -0.000009605 -0.000737007 0.000000770 3 17 0.000010181 0.000738466 -0.000003065 4 13 -0.002060899 0.000128343 -0.000001836 5 17 0.000001166 0.000004849 0.002836277 6 17 0.000000822 -0.000006554 -0.002835293 7 35 -0.000769675 -0.001193995 0.000003558 8 35 0.000771290 0.001193298 -0.000000763 ------------------------------------------------------------------- Cartesian Forces: Max 0.002836277 RMS 0.001112788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001454452 RMS 0.000779605 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 Update second derivatives using D2CorX and points 1 2 3 DE= -3.53D-03 DEPred=-3.65D-03 R= 9.67D-01 TightC=F SS= 1.41D+00 RLast= 2.54D-01 DXNew= 8.4853D-01 7.6175D-01 Trust test= 9.67D-01 RLast= 2.54D-01 DXMaxT set to 7.62D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.07472 0.08882 0.10472 0.10575 Eigenvalues --- 0.11607 0.11971 0.13165 0.13165 0.13207 Eigenvalues --- 0.13208 0.14285 0.15875 0.17075 0.17794 Eigenvalues --- 0.24244 0.25326 0.25394 RFO step: Lambda=-1.24621177D-04 EMin= 2.30000009D-03 Quartic linear search produced a step of 0.10605. Iteration 1 RMS(Cart)= 0.00810996 RMS(Int)= 0.00002792 Iteration 2 RMS(Cart)= 0.00003141 RMS(Int)= 0.00002210 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002210 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.97268 0.00064 0.00063 0.00218 0.00281 3.97549 R2 4.41822 -0.00145 -0.01151 -0.00772 -0.01923 4.39899 R3 4.41824 -0.00145 -0.01150 -0.00773 -0.01923 4.39901 R4 4.27412 0.00142 -0.00724 0.01666 0.00942 4.28354 R5 3.97268 0.00064 0.00062 0.00218 0.00280 3.97548 R6 4.41828 -0.00145 -0.01151 -0.00774 -0.01925 4.39903 R7 4.41824 -0.00145 -0.01151 -0.00773 -0.01924 4.39900 R8 4.27412 0.00142 -0.00724 0.01666 0.00942 4.28353 A1 1.91828 -0.00018 -0.00059 -0.00235 -0.00299 1.91529 A2 1.91812 -0.00017 -0.00058 -0.00231 -0.00294 1.91518 A3 2.13773 0.00023 0.00244 0.00093 0.00336 2.14109 A4 1.54828 -0.00110 -0.00365 -0.00327 -0.00693 1.54135 A5 1.92568 0.00042 0.00031 0.00289 0.00320 1.92888 A6 1.92583 0.00042 0.00031 0.00285 0.00315 1.92898 A7 1.91821 -0.00018 -0.00059 -0.00233 -0.00297 1.91524 A8 1.91817 -0.00017 -0.00059 -0.00232 -0.00296 1.91521 A9 2.13779 0.00022 0.00244 0.00091 0.00334 2.14113 A10 1.54827 -0.00110 -0.00365 -0.00326 -0.00692 1.54134 A11 1.92569 0.00042 0.00032 0.00289 0.00320 1.92889 A12 1.92577 0.00042 0.00031 0.00287 0.00317 1.92894 A13 1.59332 0.00110 0.00365 0.00327 0.00693 1.60025 A14 1.59332 0.00110 0.00365 0.00326 0.00693 1.60025 D1 1.93266 -0.00062 -0.00214 -0.00403 -0.00613 1.92653 D2 0.00007 0.00000 0.00000 -0.00006 -0.00006 0.00001 D3 -1.94165 -0.00007 0.00106 -0.00219 -0.00112 -1.94277 D4 -1.93282 0.00063 0.00214 0.00407 0.00617 -1.92665 D5 -0.00007 0.00000 0.00000 0.00006 0.00006 -0.00001 D6 1.94150 0.00007 -0.00106 0.00223 0.00117 1.94267 D7 1.93257 -0.00062 -0.00213 -0.00393 -0.00602 1.92655 D8 -0.00007 0.00000 0.00000 0.00006 0.00006 -0.00001 D9 -1.94171 -0.00007 0.00106 -0.00210 -0.00103 -1.94274 D10 -1.93260 0.00062 0.00213 0.00393 0.00603 -1.92657 D11 0.00007 0.00000 0.00000 -0.00006 -0.00006 0.00001 D12 1.94164 0.00007 -0.00106 0.00212 0.00105 1.94269 Item Value Threshold Converged? Maximum Force 0.001454 0.000450 NO RMS Force 0.000780 0.000300 NO Maximum Displacement 0.024368 0.001800 NO RMS Displacement 0.008114 0.001200 NO Predicted change in Energy=-1.037890D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.669969 -0.019413 -0.000009 2 17 0 2.681586 -1.825192 0.002801 3 17 0 -2.681598 1.825123 -0.002619 4 13 0 1.670007 0.019365 -0.000011 5 17 0 0.000029 -0.002442 -1.621636 6 17 0 -0.000004 0.002412 1.621612 7 35 0 -2.754417 -2.009922 0.002806 8 35 0 2.754431 2.009884 -0.003052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 4.711356 0.000000 3 Cl 2.103739 6.487571 0.000000 4 Al 3.340201 2.103733 4.711394 0.000000 5 Cl 2.327844 3.626563 3.626616 2.327867 0.000000 6 Cl 2.327856 3.626515 3.626479 2.327849 3.243252 7 Br 2.266751 5.439140 3.835740 4.867601 3.775680 8 Br 4.867583 3.835772 5.439168 2.266748 3.775712 6 7 8 6 Cl 0.000000 7 Br 3.775819 0.000000 8 Br 3.775763 6.819551 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 1.553071 -0.614140 0.000013 2 17 0 -1.791240 2.704363 0.000151 3 17 0 1.791274 -2.704350 0.000106 4 13 0 -1.553091 0.614152 0.000042 5 17 0 0.000010 0.000051 -1.621600 6 17 0 -0.000026 -0.000059 1.621651 7 35 0 3.310248 0.817812 -0.000073 8 35 0 -3.310250 -0.817818 -0.000098 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6160330 0.2227361 0.1856981 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 332.9351284152 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 593 LenP2D= 2204. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 84 RedAO= T EigKep= 1.08D-02 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_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000004 0.000000 0.001883 Ang= 0.22 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) = -571.437916984 A.U. after 9 cycles NFock= 9 Conv=0.37D-08 -V/T= 2.1101 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 593 LenP2D= 2204. 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 0.000051166 -0.000639973 0.000001386 2 17 0.000057376 -0.000250082 0.000000007 3 17 -0.000055990 0.000249455 -0.000001825 4 13 -0.000054303 0.000641101 -0.000001979 5 17 0.000000780 0.000000773 -0.000075285 6 17 0.000000012 -0.000001020 0.000075819 7 35 -0.000191915 0.000047637 0.000001181 8 35 0.000192873 -0.000047892 0.000000695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000641101 RMS 0.000208902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000246043 RMS 0.000155085 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= -1.02D-04 DEPred=-1.04D-04 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 4.60D-02 DXNew= 1.2811D+00 1.3802D-01 Trust test= 9.84D-01 RLast= 4.60D-02 DXMaxT set to 7.62D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.07659 0.08882 0.10575 0.11248 Eigenvalues --- 0.11603 0.12000 0.13051 0.13051 0.13127 Eigenvalues --- 0.13127 0.13349 0.16066 0.17153 0.17844 Eigenvalues --- 0.23697 0.25302 0.25327 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.31055292D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.02848 -0.02848 Iteration 1 RMS(Cart)= 0.00206170 RMS(Int)= 0.00000169 Iteration 2 RMS(Cart)= 0.00000192 RMS(Int)= 0.00000083 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.97549 0.00024 0.00008 0.00098 0.00106 3.97655 R2 4.39899 0.00010 -0.00055 0.00082 0.00027 4.39926 R3 4.39901 0.00010 -0.00055 0.00081 0.00027 4.39928 R4 4.28354 0.00005 0.00027 0.00004 0.00030 4.28384 R5 3.97548 0.00025 0.00008 0.00098 0.00106 3.97654 R6 4.39903 0.00010 -0.00055 0.00081 0.00026 4.39929 R7 4.39900 0.00010 -0.00055 0.00081 0.00027 4.39926 R8 4.28353 0.00005 0.00027 0.00004 0.00031 4.28384 A1 1.91529 -0.00011 -0.00009 -0.00136 -0.00145 1.91384 A2 1.91518 -0.00011 -0.00008 -0.00133 -0.00141 1.91376 A3 2.14109 -0.00013 0.00010 -0.00070 -0.00060 2.14049 A4 1.54135 -0.00009 -0.00020 -0.00029 -0.00049 1.54086 A5 1.92888 0.00023 0.00009 0.00192 0.00201 1.93090 A6 1.92898 0.00023 0.00009 0.00189 0.00198 1.93097 A7 1.91524 -0.00011 -0.00008 -0.00135 -0.00143 1.91381 A8 1.91521 -0.00011 -0.00008 -0.00134 -0.00142 1.91379 A9 2.14113 -0.00013 0.00010 -0.00071 -0.00062 2.14052 A10 1.54134 -0.00009 -0.00020 -0.00029 -0.00049 1.54085 A11 1.92889 0.00023 0.00009 0.00192 0.00201 1.93090 A12 1.92894 0.00023 0.00009 0.00191 0.00200 1.93094 A13 1.60025 0.00009 0.00020 0.00029 0.00049 1.60074 A14 1.60025 0.00009 0.00020 0.00029 0.00049 1.60074 D1 1.92653 -0.00016 -0.00017 -0.00168 -0.00185 1.92468 D2 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D3 -1.94277 -0.00024 -0.00003 -0.00215 -0.00218 -1.94495 D4 -1.92665 0.00016 0.00018 0.00171 0.00188 -1.92476 D5 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D6 1.94267 0.00024 0.00003 0.00218 0.00221 1.94488 D7 1.92655 -0.00016 -0.00017 -0.00166 -0.00183 1.92471 D8 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D9 -1.94274 -0.00024 -0.00003 -0.00214 -0.00217 -1.94491 D10 -1.92657 0.00016 0.00017 0.00167 0.00184 -1.92473 D11 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D12 1.94269 0.00024 0.00003 0.00216 0.00219 1.94488 Item Value Threshold Converged? Maximum Force 0.000246 0.000450 YES RMS Force 0.000155 0.000300 YES Maximum Displacement 0.006637 0.001800 NO RMS Displacement 0.002061 0.001200 NO Predicted change in Energy=-3.365262D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.670442 -0.021720 -0.000005 2 17 0 2.680726 -1.824255 0.002773 3 17 0 -2.680707 1.824203 -0.002653 4 13 0 1.670473 0.021671 -0.000018 5 17 0 0.000028 -0.002446 -1.621325 6 17 0 -0.000005 0.002389 1.621299 7 35 0 -2.757929 -2.010752 0.002843 8 35 0 2.757920 2.010724 -0.003023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 4.709757 0.000000 3 Cl 2.104299 6.485079 0.000000 4 Al 3.341197 2.104296 4.709766 0.000000 5 Cl 2.327987 3.625303 3.625340 2.328004 0.000000 6 Cl 2.327997 3.625269 3.625244 2.327990 3.242628 7 Br 2.266911 5.441852 3.835737 4.872525 3.778564 8 Br 4.872497 3.835760 5.441825 2.266910 3.778587 6 7 8 6 Cl 0.000000 7 Br 3.778662 0.000000 8 Br 3.778622 6.826192 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 1.554140 -0.612791 0.000008 2 17 0 -1.789744 2.703871 0.000106 3 17 0 1.789740 -2.703859 0.000074 4 13 0 -1.554157 0.612804 0.000030 5 17 0 0.000010 0.000048 -1.621296 6 17 0 -0.000016 -0.000029 1.621332 7 35 0 3.314130 0.815958 -0.000050 8 35 0 -3.314119 -0.815978 -0.000069 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6166473 0.2223660 0.1854868 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 332.8777215107 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 593 LenP2D= 2204. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 84 RedAO= T EigKep= 1.08D-02 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_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000000 0.000276 Ang= 0.03 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) = -571.437922444 A.U. after 7 cycles NFock= 7 Conv=0.27D-08 -V/T= 2.1101 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 593 LenP2D= 2204. 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 -0.000011172 -0.000426446 0.000001066 2 17 0.000016125 -0.000109817 -0.000000103 3 17 -0.000015290 0.000109627 -0.000001208 4 13 0.000009279 0.000426991 -0.000001323 5 17 0.000000558 0.000000578 -0.000084328 6 17 -0.000000063 -0.000000603 0.000084614 7 35 -0.000094739 0.000097431 0.000000718 8 35 0.000095302 -0.000097762 0.000000565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000426991 RMS 0.000135454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000164002 RMS 0.000096327 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= -5.46D-06 DEPred=-3.37D-06 R= 1.62D+00 TightC=F SS= 1.41D+00 RLast= 7.84D-03 DXNew= 1.2811D+00 2.3526D-02 Trust test= 1.62D+00 RLast= 7.84D-03 DXMaxT set to 7.62D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.03792 0.08608 0.08882 0.10575 Eigenvalues --- 0.11602 0.12001 0.13036 0.13036 0.13131 Eigenvalues --- 0.13132 0.14331 0.16130 0.17150 0.17849 Eigenvalues --- 0.23622 0.25326 0.25371 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.51388030D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.70295 -1.74855 0.04560 Iteration 1 RMS(Cart)= 0.00355528 RMS(Int)= 0.00000557 Iteration 2 RMS(Cart)= 0.00000643 RMS(Int)= 0.00000282 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000282 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.97655 0.00010 0.00167 -0.00037 0.00130 3.97785 R2 4.39926 0.00007 0.00134 -0.00042 0.00091 4.40017 R3 4.39928 0.00007 0.00133 -0.00043 0.00090 4.40018 R4 4.28384 -0.00004 0.00009 -0.00090 -0.00081 4.28303 R5 3.97654 0.00010 0.00168 -0.00038 0.00131 3.97785 R6 4.39929 0.00007 0.00132 -0.00043 0.00089 4.40018 R7 4.39926 0.00007 0.00133 -0.00043 0.00090 4.40017 R8 4.28384 -0.00004 0.00009 -0.00090 -0.00081 4.28303 A1 1.91384 -0.00007 -0.00233 -0.00022 -0.00255 1.91130 A2 1.91376 -0.00007 -0.00227 -0.00021 -0.00248 1.91128 A3 2.14049 -0.00010 -0.00118 -0.00017 -0.00135 2.13914 A4 1.54086 -0.00003 -0.00052 0.00005 -0.00047 1.54039 A5 1.93090 0.00015 0.00328 0.00031 0.00359 1.93449 A6 1.93097 0.00014 0.00323 0.00030 0.00353 1.93450 A7 1.91381 -0.00007 -0.00230 -0.00021 -0.00252 1.91129 A8 1.91379 -0.00007 -0.00229 -0.00021 -0.00250 1.91129 A9 2.14052 -0.00010 -0.00120 -0.00018 -0.00137 2.13914 A10 1.54085 -0.00003 -0.00052 0.00005 -0.00047 1.54039 A11 1.93090 0.00015 0.00328 0.00031 0.00358 1.93449 A12 1.93094 0.00015 0.00325 0.00031 0.00356 1.93450 A13 1.60074 0.00003 0.00052 -0.00005 0.00047 1.60121 A14 1.60074 0.00003 0.00052 -0.00005 0.00047 1.60121 D1 1.92468 -0.00009 -0.00287 -0.00020 -0.00307 1.92162 D2 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 D3 -1.94495 -0.00016 -0.00366 -0.00036 -0.00403 -1.94898 D4 -1.92476 0.00010 0.00292 0.00021 0.00313 -1.92163 D5 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 D6 1.94488 0.00016 0.00371 0.00037 0.00409 1.94897 D7 1.92471 -0.00009 -0.00285 -0.00025 -0.00309 1.92162 D8 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 D9 -1.94491 -0.00016 -0.00365 -0.00041 -0.00406 -1.94898 D10 -1.92473 0.00009 0.00286 0.00025 0.00311 -1.92162 D11 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 D12 1.94488 0.00016 0.00368 0.00041 0.00409 1.94897 Item Value Threshold Converged? Maximum Force 0.000164 0.000450 YES RMS Force 0.000096 0.000300 YES Maximum Displacement 0.011194 0.001800 NO RMS Displacement 0.003552 0.001200 NO Predicted change in Energy=-3.743137D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.671112 -0.025854 0.000004 2 17 0 2.679164 -1.822118 0.002718 3 17 0 -2.679150 1.822069 -0.002719 4 13 0 1.671130 0.025808 -0.000031 5 17 0 0.000026 -0.002422 -1.621266 6 17 0 -0.000008 0.002378 1.621240 7 35 0 -2.763828 -2.011528 0.002913 8 35 0 2.763844 2.011482 -0.002968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 4.706535 0.000000 3 Cl 2.104987 6.480098 0.000000 4 Al 3.342641 2.104987 4.706538 0.000000 5 Cl 2.328469 3.623037 3.623044 2.328473 0.000000 6 Cl 2.328474 3.623032 3.623026 2.328469 3.242509 7 Br 2.266482 5.446287 3.834537 4.880532 3.783299 8 Br 4.880530 3.834539 5.446289 2.266481 3.783304 6 7 8 6 Cl 0.000000 7 Br 3.783318 0.000000 8 Br 3.783309 6.836651 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 1.556044 -0.609947 0.000000 2 17 0 -1.787846 2.702133 0.000019 3 17 0 1.787850 -2.702131 0.000013 4 13 0 -1.556046 0.609947 0.000006 5 17 0 0.000002 0.000007 -1.621251 6 17 0 -0.000004 -0.000009 1.621258 7 35 0 3.320265 0.812890 -0.000009 8 35 0 -3.320265 -0.812890 -0.000013 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6178832 0.2217559 0.1851714 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 332.8015418696 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 593 LenP2D= 2204. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 84 RedAO= T EigKep= 1.08D-02 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_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 -0.000001 0.000396 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=7322829. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -571.437926308 A.U. after 7 cycles NFock= 7 Conv=0.49D-08 -V/T= 2.1101 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 593 LenP2D= 2204. 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 0.000013575 0.000025249 0.000000237 2 17 -0.000017636 0.000039514 -0.000000097 3 17 0.000017609 -0.000039297 -0.000000160 4 13 -0.000013707 -0.000025627 -0.000000111 5 17 0.000000110 0.000000118 -0.000011196 6 17 -0.000000161 -0.000000152 0.000011118 7 35 -0.000008338 0.000009566 0.000000130 8 35 0.000008549 -0.000009371 0.000000079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039514 RMS 0.000015764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043836 RMS 0.000014979 Search for a local minimum. Step number 6 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 6 DE= -3.86D-06 DEPred=-3.74D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.39D-02 DXNew= 1.2811D+00 4.1714D-02 Trust test= 1.03D+00 RLast= 1.39D-02 DXMaxT set to 7.62D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.03671 0.08414 0.08882 0.10575 Eigenvalues --- 0.11599 0.12002 0.13016 0.13017 0.13146 Eigenvalues --- 0.13146 0.14078 0.15850 0.17139 0.17857 Eigenvalues --- 0.23659 0.25327 0.25567 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.69777279D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.14308 -0.36236 0.22167 -0.00239 Iteration 1 RMS(Cart)= 0.00016197 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.97785 -0.00004 -0.00004 -0.00013 -0.00017 3.97768 R2 4.40017 0.00000 0.00003 -0.00004 -0.00002 4.40015 R3 4.40018 0.00000 0.00002 -0.00004 -0.00002 4.40016 R4 4.28303 0.00000 -0.00016 0.00014 -0.00002 4.28301 R5 3.97785 -0.00004 -0.00004 -0.00013 -0.00017 3.97768 R6 4.40018 0.00000 0.00002 -0.00004 -0.00002 4.40016 R7 4.40017 0.00000 0.00003 -0.00004 -0.00002 4.40015 R8 4.28303 0.00000 -0.00016 0.00014 -0.00002 4.28301 A1 1.91130 0.00000 -0.00005 -0.00001 -0.00007 1.91123 A2 1.91128 0.00000 -0.00005 -0.00001 -0.00006 1.91122 A3 2.13914 -0.00001 -0.00005 -0.00009 -0.00014 2.13900 A4 1.54039 0.00002 0.00002 0.00010 0.00012 1.54051 A5 1.93449 0.00000 0.00008 0.00004 0.00012 1.93461 A6 1.93450 0.00000 0.00008 0.00004 0.00012 1.93461 A7 1.91129 0.00000 -0.00005 -0.00001 -0.00007 1.91122 A8 1.91129 0.00000 -0.00005 -0.00001 -0.00006 1.91122 A9 2.13914 -0.00002 -0.00005 -0.00009 -0.00015 2.13900 A10 1.54039 0.00002 0.00002 0.00010 0.00012 1.54051 A11 1.93449 0.00000 0.00008 0.00004 0.00012 1.93461 A12 1.93450 0.00000 0.00008 0.00004 0.00012 1.93461 A13 1.60121 -0.00002 -0.00002 -0.00010 -0.00012 1.60108 A14 1.60121 -0.00002 -0.00002 -0.00010 -0.00012 1.60108 D1 1.92162 0.00001 -0.00005 0.00002 -0.00003 1.92159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.94898 -0.00001 -0.00010 -0.00009 -0.00019 -1.94917 D4 -1.92163 0.00000 0.00005 -0.00002 0.00004 -1.92160 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 1.94897 0.00002 0.00010 0.00009 0.00019 1.94916 D7 1.92162 0.00001 -0.00005 0.00003 -0.00003 1.92159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -1.94898 -0.00001 -0.00011 -0.00008 -0.00019 -1.94916 D10 -1.92162 -0.00001 0.00006 -0.00003 0.00003 -1.92159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 1.94897 0.00001 0.00011 0.00008 0.00019 1.94916 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000380 0.001800 YES RMS Displacement 0.000162 0.001200 YES Predicted change in Energy=-1.993027D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.105 -DE/DX = 0.0 ! ! R2 R(1,5) 2.3285 -DE/DX = 0.0 ! ! R3 R(1,6) 2.3285 -DE/DX = 0.0 ! ! R4 R(1,7) 2.2665 -DE/DX = 0.0 ! ! R5 R(2,4) 2.105 -DE/DX = 0.0 ! ! R6 R(4,5) 2.3285 -DE/DX = 0.0 ! ! R7 R(4,6) 2.3285 -DE/DX = 0.0 ! ! R8 R(4,8) 2.2665 -DE/DX = 0.0 ! ! A1 A(3,1,5) 109.5091 -DE/DX = 0.0 ! ! A2 A(3,1,6) 109.5082 -DE/DX = 0.0 ! ! A3 A(3,1,7) 122.5637 -DE/DX = 0.0 ! ! A4 A(5,1,6) 88.2577 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.838 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.8386 -DE/DX = 0.0 ! ! A7 A(2,4,5) 109.5086 -DE/DX = 0.0 ! ! A8 A(2,4,6) 109.5086 -DE/DX = 0.0 ! ! A9 A(2,4,8) 122.5639 -DE/DX = 0.0 ! ! A10 A(5,4,6) 88.2577 -DE/DX = 0.0 ! ! A11 A(5,4,8) 110.8381 -DE/DX = 0.0 ! ! A12 A(6,4,8) 110.8384 -DE/DX = 0.0 ! ! A13 A(1,5,4) 91.7423 -DE/DX = 0.0 ! ! A14 A(1,6,4) 91.7423 -DE/DX = 0.0 ! ! D1 D(3,1,5,4) 110.1005 -DE/DX = 0.0 ! ! D2 D(6,1,5,4) 0.0 -DE/DX = 0.0 ! ! D3 D(7,1,5,4) -111.6683 -DE/DX = 0.0 ! ! D4 D(3,1,6,4) -110.1015 -DE/DX = 0.0 ! ! D5 D(5,1,6,4) 0.0 -DE/DX = 0.0 ! ! D6 D(7,1,6,4) 111.6676 -DE/DX = 0.0 ! ! D7 D(2,4,5,1) 110.1008 -DE/DX = 0.0 ! ! D8 D(6,4,5,1) 0.0 -DE/DX = 0.0 ! ! D9 D(8,4,5,1) -111.6681 -DE/DX = 0.0 ! ! D10 D(2,4,6,1) -110.1009 -DE/DX = 0.0 ! ! D11 D(5,4,6,1) 0.0 -DE/DX = 0.0 ! ! D12 D(8,4,6,1) 111.6678 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.671112 -0.025854 0.000004 2 17 0 2.679164 -1.822118 0.002718 3 17 0 -2.679150 1.822069 -0.002719 4 13 0 1.671130 0.025808 -0.000031 5 17 0 0.000026 -0.002422 -1.621266 6 17 0 -0.000008 0.002378 1.621240 7 35 0 -2.763828 -2.011528 0.002913 8 35 0 2.763844 2.011482 -0.002968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 4.706535 0.000000 3 Cl 2.104987 6.480098 0.000000 4 Al 3.342641 2.104987 4.706538 0.000000 5 Cl 2.328469 3.623037 3.623044 2.328473 0.000000 6 Cl 2.328474 3.623032 3.623026 2.328469 3.242509 7 Br 2.266482 5.446287 3.834537 4.880532 3.783299 8 Br 4.880530 3.834539 5.446289 2.266481 3.783304 6 7 8 6 Cl 0.000000 7 Br 3.783318 0.000000 8 Br 3.783309 6.836651 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 1.556044 -0.609947 0.000000 2 17 0 -1.787846 2.702133 0.000019 3 17 0 1.787850 -2.702131 0.000013 4 13 0 -1.556046 0.609947 0.000006 5 17 0 0.000002 0.000007 -1.621251 6 17 0 -0.000004 -0.000009 1.621258 7 35 0 3.320265 0.812890 -0.000009 8 35 0 -3.320265 -0.812890 -0.000013 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6178832 0.2217559 0.1851714 ********************************************************************** 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 -- -56.17293 -56.17291 -4.26261 -4.26260 -2.81639 Alpha occ. eigenvalues -- -2.81639 -2.81579 -2.81578 -2.81399 -2.81398 Alpha occ. eigenvalues -- -0.91070 -0.88469 -0.83829 -0.83635 -0.78783 Alpha occ. eigenvalues -- -0.78686 -0.51591 -0.50281 -0.46785 -0.43566 Alpha occ. eigenvalues -- -0.43288 -0.41420 -0.40862 -0.40391 -0.39491 Alpha occ. eigenvalues -- -0.37865 -0.36181 -0.35844 -0.35513 -0.35379 Alpha occ. eigenvalues -- -0.33230 -0.32744 -0.32740 -0.32533 Alpha virt. eigenvalues -- -0.07739 -0.05390 -0.03683 0.01241 0.01781 Alpha virt. eigenvalues -- 0.02068 0.03156 0.05278 0.08764 0.13066 Alpha virt. eigenvalues -- 0.13257 0.14596 0.16053 0.17808 0.19075 Alpha virt. eigenvalues -- 0.19647 0.33052 0.37299 0.37629 0.37668 Alpha virt. eigenvalues -- 0.38060 0.46928 0.47463 0.47870 0.48632 Alpha virt. eigenvalues -- 0.49367 0.53335 0.53551 0.55612 0.57738 Alpha virt. eigenvalues -- 0.60689 0.60825 0.68677 0.69381 0.69685 Alpha virt. eigenvalues -- 0.72757 0.73657 0.74123 0.78063 0.79660 Alpha virt. eigenvalues -- 0.79684 0.83135 0.83887 0.92757 8.42425 Alpha virt. eigenvalues -- 8.43906 8.55766 11.11676 19.12339 19.36651 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.273149 -0.002847 0.433400 -0.018856 0.196511 0.196509 2 Cl -0.002847 6.763521 0.000000 0.433400 -0.012042 -0.012043 3 Cl 0.433400 0.000000 6.763521 -0.002847 -0.012042 -0.012043 4 Al -0.018856 0.433400 -0.002847 11.273149 0.196509 0.196511 5 Cl 0.196511 -0.012042 -0.012042 0.196509 6.893651 -0.042564 6 Cl 0.196509 -0.012043 -0.012043 0.196511 -0.042564 6.893651 7 Br 0.436130 -0.000002 -0.013561 -0.001316 -0.014236 -0.014235 8 Br -0.001316 -0.013561 -0.000002 0.436131 -0.014236 -0.014235 7 8 1 Al 0.436130 -0.001316 2 Cl -0.000002 -0.013561 3 Cl -0.013561 -0.000002 4 Al -0.001316 0.436131 5 Cl -0.014236 -0.014236 6 Cl -0.014235 -0.014235 7 Br 6.746564 -0.000003 8 Br -0.000003 6.746563 Mulliken charges: 1 1 Al 0.487319 2 Cl -0.156425 3 Cl -0.156425 4 Al 0.487319 5 Cl -0.191552 6 Cl -0.191552 7 Br -0.139342 8 Br -0.139342 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.487319 2 Cl -0.156425 3 Cl -0.156425 4 Al 0.487319 5 Cl -0.191552 6 Cl -0.191552 7 Br -0.139342 8 Br -0.139342 Electronic spatial extent (au): = 1744.6252 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= -111.7799 YY= -114.4285 ZZ= -103.0995 XY= 1.7881 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0106 YY= -4.6592 ZZ= 6.6698 XY= 1.7881 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0002 YYY= -0.0001 ZZZ= -0.0006 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0002 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0004 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3066.7756 YYYY= -1427.0763 ZZZZ= -515.1028 XXXY= 187.4264 XXXZ= 0.0003 YYYX= 227.1791 YYYZ= -0.0001 ZZZX= 0.0004 ZZZY= 0.0001 XXYY= -750.9353 XXZZ= -569.4318 YYZZ= -311.8542 XXYZ= 0.0000 YYXZ= 0.0003 ZZXY= 48.2637 N-N= 3.328015418696D+02 E-N=-1.992129495643D+03 KE= 5.147583135037D+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 Isomer 2 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 -55.53486 2 Al 1 S Cor( 2S) 1.99951 -4.86922 3 Al 1 S Val( 3S) 0.66188 -0.23566 4 Al 1 S Ryd( 4S) 0.00161 0.22311 5 Al 1 px Cor( 2p) 1.99993 -2.81268 6 Al 1 px Val( 3p) 0.33801 -0.01301 7 Al 1 px Ryd( 4p) 0.00791 0.22598 8 Al 1 py Cor( 2p) 1.99995 -2.81039 9 Al 1 py Val( 3p) 0.34237 0.03695 10 Al 1 py Ryd( 4p) 0.00971 0.24723 11 Al 1 pz Cor( 2p) 1.99992 -2.81454 12 Al 1 pz Val( 3p) 0.30370 -0.05730 13 Al 1 pz Ryd( 4p) 0.00366 0.16769 14 Al 1 dxy Ryd( 3d) 0.01569 0.52168 15 Al 1 dxz Ryd( 3d) 0.00941 0.62645 16 Al 1 dyz Ryd( 3d) 0.00913 0.44072 17 Al 1 dx2y2 Ryd( 3d) 0.01461 0.56324 18 Al 1 dz2 Ryd( 3d) 0.00570 0.49780 19 Cl 2 S Val( 3S) 1.88781 -0.75883 20 Cl 2 S Ryd( 4S) 0.00032 8.15772 21 Cl 2 px Val( 3p) 1.92225 -0.34186 22 Cl 2 px Ryd( 4p) 0.00017 0.80247 23 Cl 2 py Val( 3p) 1.73905 -0.37252 24 Cl 2 py Ryd( 4p) 0.00070 0.93474 25 Cl 2 pz Val( 3p) 1.91704 -0.34337 26 Cl 2 pz Ryd( 4p) 0.00023 0.73408 27 Cl 3 S Val( 3S) 1.88781 -0.75883 28 Cl 3 S Ryd( 4S) 0.00032 8.15772 29 Cl 3 px Val( 3p) 1.92225 -0.34186 30 Cl 3 px Ryd( 4p) 0.00017 0.80247 31 Cl 3 py Val( 3p) 1.73906 -0.37252 32 Cl 3 py Ryd( 4p) 0.00070 0.93474 33 Cl 3 pz Val( 3p) 1.91704 -0.34337 34 Cl 3 pz Ryd( 4p) 0.00023 0.73408 35 Al 4 S Cor( 1S) 2.00000 -55.53486 36 Al 4 S Cor( 2S) 1.99951 -4.86922 37 Al 4 S Val( 3S) 0.66188 -0.23566 38 Al 4 S Ryd( 4S) 0.00161 0.22311 39 Al 4 px Cor( 2p) 1.99993 -2.81268 40 Al 4 px Val( 3p) 0.33801 -0.01301 41 Al 4 px Ryd( 4p) 0.00791 0.22598 42 Al 4 py Cor( 2p) 1.99995 -2.81039 43 Al 4 py Val( 3p) 0.34237 0.03695 44 Al 4 py Ryd( 4p) 0.00971 0.24723 45 Al 4 pz Cor( 2p) 1.99992 -2.81454 46 Al 4 pz Val( 3p) 0.30370 -0.05730 47 Al 4 pz Ryd( 4p) 0.00366 0.16769 48 Al 4 dxy Ryd( 3d) 0.01569 0.52168 49 Al 4 dxz Ryd( 3d) 0.00941 0.62645 50 Al 4 dyz Ryd( 3d) 0.00913 0.44072 51 Al 4 dx2y2 Ryd( 3d) 0.01461 0.56324 52 Al 4 dz2 Ryd( 3d) 0.00570 0.49780 53 Cl 5 S Val( 3S) 1.86828 -0.81037 54 Cl 5 S Ryd( 4S) 0.00086 8.85263 55 Cl 5 px Val( 3p) 1.78818 -0.41290 56 Cl 5 px Ryd( 4p) 0.00016 0.83993 57 Cl 5 py Val( 3p) 1.92470 -0.39674 58 Cl 5 py Ryd( 4p) 0.00015 0.76055 59 Cl 5 pz Val( 3p) 1.84924 -0.41645 60 Cl 5 pz Ryd( 4p) 0.00018 1.02747 61 Cl 6 S Val( 3S) 1.86828 -0.81037 62 Cl 6 S Ryd( 4S) 0.00086 8.85263 63 Cl 6 px Val( 3p) 1.78818 -0.41290 64 Cl 6 px Ryd( 4p) 0.00016 0.83993 65 Cl 6 py Val( 3p) 1.92470 -0.39674 66 Cl 6 py Ryd( 4p) 0.00015 0.76055 67 Cl 6 pz Val( 3p) 1.84924 -0.41645 68 Cl 6 pz Ryd( 4p) 0.00018 1.02747 69 Br 7 S Val( 4S) 1.88899 -0.71649 70 Br 7 S Ryd( 5S) 0.00009 18.91600 71 Br 7 px Val( 4p) 1.75333 -0.32919 72 Br 7 px Ryd( 5p) 0.00074 0.59757 73 Br 7 py Val( 4p) 1.81857 -0.32460 74 Br 7 py Ryd( 5p) 0.00063 0.58027 75 Br 7 pz Val( 4p) 1.91523 -0.31746 76 Br 7 pz Ryd( 5p) 0.00038 0.54619 77 Br 8 S Val( 4S) 1.88899 -0.71649 78 Br 8 S Ryd( 5S) 0.00009 18.91601 79 Br 8 px Val( 4p) 1.75333 -0.32919 80 Br 8 px Ryd( 5p) 0.00074 0.59757 81 Br 8 py Val( 4p) 1.81856 -0.32460 82 Br 8 py Ryd( 5p) 0.00063 0.58027 83 Br 8 pz Val( 4p) 1.91523 -0.31746 84 Br 8 pz Ryd( 5p) 0.00038 0.54619 [ 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 1.27729 9.99931 1.64597 0.07743 11.72271 Cl 2 -0.46757 10.00000 7.46615 0.00142 17.46757 Cl 3 -0.46757 10.00000 7.46615 0.00142 17.46757 Al 4 1.27729 9.99931 1.64597 0.07743 11.72271 Cl 5 -0.43176 10.00000 7.43040 0.00136 17.43176 Cl 6 -0.43176 10.00000 7.43040 0.00136 17.43176 Br 7 -0.37796 28.00000 7.37612 0.00185 35.37796 Br 8 -0.37796 28.00000 7.37612 0.00185 35.37796 ======================================================================= * Total * 0.00000 115.99862 47.83728 0.16410 164.00000 Natural Population -------------------------------------------------------- Effective Core 96.00000 Core 19.99862 ( 99.9931% of 20) Valence 47.83728 ( 99.6610% of 48) Natural Minimal Basis 163.83590 ( 99.8999% of 164) Natural Rydberg Basis 0.16410 ( 0.1001% of 164) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.66)3p( 0.98)3d( 0.05)4p( 0.02) Cl 2 [core]3S( 1.89)3p( 5.58) Cl 3 [core]3S( 1.89)3p( 5.58) Al 4 [core]3S( 0.66)3p( 0.98)3d( 0.05)4p( 0.02) Cl 5 [core]3S( 1.87)3p( 5.56) Cl 6 [core]3S( 1.87)3p( 5.56) Br 7 [core]4S( 1.89)4p( 5.49) Br 8 [core]4S( 1.89)4p( 5.49) 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) 1.90 162.87257 1.12743 10 8 0 16 0 4 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 96.00000 Core 19.99861 ( 99.993% of 20) Valence Lewis 46.87395 ( 97.654% of 48) ================== ============================ Total Lewis 162.87257 ( 99.313% of 164) ----------------------------------------------------- Valence non-Lewis 0.93603 ( 0.571% of 164) Rydberg non-Lewis 0.19141 ( 0.117% of 164) ================== ============================ Total non-Lewis 1.12743 ( 0.687% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97276) BD ( 1)Al 1 -Cl 3 ( 17.38%) 0.4169*Al 1 s( 30.05%)p 2.22( 66.84%)d 0.10( 3.10%) 0.0000 -0.0001 0.5480 -0.0136 0.0000 0.1358 0.0019 0.0000 -0.8039 -0.0608 0.0000 0.0000 0.0000 -0.0271 0.0000 0.0000 -0.1571 -0.0750 ( 82.62%) 0.9090*Cl 3 s( 27.46%)p 2.64( 72.54%) 0.5240 0.0084 -0.1012 -0.0004 0.8454 0.0191 0.0000 0.0000 2. (1.96562) BD ( 1)Al 1 -Cl 5 ( 11.81%) 0.3436*Al 1 s( 19.67%)p 3.93( 77.24%)d 0.16( 3.09%) 0.0000 -0.0010 0.4428 0.0259 0.0002 -0.5029 -0.0189 -0.0001 0.2017 0.0039 -0.0002 -0.6906 -0.0395 -0.0579 0.1360 -0.0551 0.0620 0.0461 ( 88.19%) 0.9391*Cl 5 s( 23.14%)p 3.32( 76.86%) 0.4810 0.0073 0.6585 -0.0005 -0.2576 0.0000 0.5183 0.0012 3. (1.96562) BD ( 1)Al 1 -Cl 6 ( 11.81%) 0.3436*Al 1 s( 19.67%)p 3.93( 77.24%)d 0.16( 3.09%) 0.0000 0.0010 -0.4428 -0.0259 -0.0002 0.5029 0.0189 0.0001 -0.2017 -0.0039 -0.0002 -0.6906 -0.0395 0.0579 0.1360 -0.0551 -0.0620 -0.0461 ( 88.19%) 0.9391*Cl 6 s( 23.14%)p 3.32( 76.86%) -0.4810 -0.0073 -0.6585 0.0005 0.2576 0.0000 0.5183 0.0012 4. (1.96561) BD ( 1)Al 1 -Br 7 ( 21.47%) 0.4634*Al 1 s( 30.53%)p 2.19( 66.72%)d 0.09( 2.75%) 0.0000 0.0001 -0.5523 0.0161 -0.0001 -0.6560 -0.0610 0.0000 -0.4801 -0.0511 0.0000 0.0000 0.0000 -0.1486 0.0000 0.0000 -0.0263 0.0685 ( 78.53%) 0.8862*Br 7 s( 21.29%)p 3.70( 78.71%) -0.4614 0.0034 0.6963 0.0194 0.5491 0.0177 0.0000 0.0000 5. (1.97276) BD ( 1)Cl 2 -Al 4 ( 82.62%) 0.9090*Cl 2 s( 27.46%)p 2.64( 72.54%) -0.5240 -0.0084 -0.1012 -0.0004 0.8454 0.0191 0.0000 0.0000 ( 17.38%) 0.4169*Al 4 s( 30.05%)p 2.22( 66.84%)d 0.10( 3.10%) 0.0000 0.0001 -0.5480 0.0136 0.0000 0.1358 0.0019 0.0000 -0.8039 -0.0608 0.0000 0.0000 0.0000 0.0271 0.0000 0.0000 0.1571 0.0750 6. (1.96562) BD ( 1)Al 4 -Cl 5 ( 11.81%) 0.3436*Al 4 s( 19.67%)p 3.93( 77.24%)d 0.16( 3.09%) 0.0000 -0.0010 0.4428 0.0259 -0.0002 0.5029 0.0189 0.0001 -0.2017 -0.0039 -0.0002 -0.6906 -0.0395 -0.0579 -0.1360 0.0551 0.0620 0.0461 ( 88.19%) 0.9391*Cl 5 s( 23.14%)p 3.32( 76.86%) 0.4810 0.0073 -0.6585 0.0005 0.2576 0.0000 0.5183 0.0012 7. (1.96562) BD ( 1)Al 4 -Cl 6 ( 11.81%) 0.3436*Al 4 s( 19.67%)p 3.93( 77.24%)d 0.16( 3.09%) 0.0000 0.0010 -0.4428 -0.0259 0.0002 -0.5029 -0.0189 -0.0001 0.2017 0.0039 -0.0002 -0.6906 -0.0395 0.0579 -0.1360 0.0551 -0.0620 -0.0461 ( 88.19%) 0.9391*Cl 6 s( 23.14%)p 3.32( 76.86%) -0.4810 -0.0073 0.6585 -0.0005 -0.2576 0.0000 0.5183 0.0012 8. (1.96561) BD ( 1)Al 4 -Br 8 ( 21.47%) 0.4634*Al 4 s( 30.53%)p 2.19( 66.72%)d 0.09( 2.75%) 0.0000 -0.0001 0.5523 -0.0161 -0.0001 -0.6560 -0.0610 0.0000 -0.4801 -0.0511 0.0000 0.0000 0.0000 0.1486 0.0000 0.0000 0.0263 -0.0685 ( 78.53%) 0.8862*Br 8 s( 21.29%)p 3.70( 78.71%) 0.4614 -0.0034 0.6963 0.0194 0.5491 0.0177 0.0000 0.0000 9. (2.00000) CR ( 1)Al 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99951) CR ( 2)Al 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0010 0.0000 0.0000 -0.0009 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0001 0.0001 11. (1.99993) CR ( 3)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 -1.0000 -0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99995) CR ( 4)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99991) CR ( 5)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 14. (2.00000) CR ( 1)Al 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99951) CR ( 2)Al 4 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0010 0.0000 0.0000 0.0009 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0001 0.0001 16. (1.99993) CR ( 3)Al 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 1.0000 0.0002 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99995) CR ( 4)Al 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99991) CR ( 5)Al 4 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. (1.97982) LP ( 1)Cl 2 s( 72.52%)p 0.38( 27.48%) 0.8516 -0.0046 -0.0458 -0.0001 0.5222 0.0034 0.0000 0.0000 20. (1.92512) LP ( 2)Cl 2 s( 0.02%)p99.99( 99.98%) 0.0141 -0.0006 -0.9938 0.0068 -0.1103 0.0009 0.0000 0.0000 21. (1.91718) LP ( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0087 22. (1.97982) LP ( 1)Cl 3 s( 72.52%)p 0.38( 27.48%) 0.8516 -0.0046 0.0458 0.0001 -0.5222 -0.0034 0.0000 0.0000 23. (1.92512) LP ( 2)Cl 3 s( 0.02%)p99.99( 99.98%) 0.0141 -0.0006 0.9938 -0.0068 0.1103 -0.0009 0.0000 0.0000 24. (1.91718) LP ( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0087 25. (1.97893) LP ( 1)Cl 5 s( 53.74%)p 0.86( 46.26%) 0.7330 -0.0100 0.0000 0.0000 0.0000 0.0000 -0.6801 0.0006 26. (1.94938) LP ( 2)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.3643 0.0004 0.9313 0.0009 0.0000 0.0000 27. (1.97893) LP ( 1)Cl 6 s( 53.74%)p 0.86( 46.26%) 0.7330 -0.0100 0.0000 0.0000 0.0000 0.0000 0.6801 -0.0006 28. (1.94938) LP ( 2)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.3643 0.0004 0.9313 0.0009 0.0000 0.0000 29. (1.97805) LP ( 1)Br 7 s( 78.66%)p 0.27( 21.34%) 0.8869 0.0016 0.3479 0.0021 0.3040 0.0018 0.0000 0.0000 30. (1.92341) LP ( 2)Br 7 s( 0.04%)p99.99( 99.96%) 0.0206 0.0000 0.6275 -0.0058 -0.7783 0.0071 0.0001 0.0000 31. (1.91547) LP ( 3)Br 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0112 32. (1.97805) LP ( 1)Br 8 s( 78.66%)p 0.27( 21.34%) 0.8869 0.0016 -0.3479 -0.0021 -0.3039 -0.0018 0.0000 0.0000 33. (1.92341) LP ( 2)Br 8 s( 0.04%)p99.99( 99.96%) 0.0206 0.0000 -0.6275 0.0058 0.7783 -0.0071 0.0000 0.0000 34. (1.91547) LP ( 3)Br 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0112 35. (0.02713) RY*( 1)Al 1 s( 0.63%)p46.10( 28.85%)d99.99( 70.52%) 0.0000 0.0000 0.0374 0.0697 0.0000 0.2021 -0.4894 0.0000 -0.0057 -0.0903 0.0000 0.0000 0.0000 -0.7139 0.0000 0.0000 0.3543 0.2648 36. (0.02345) RY*( 2)Al 1 s( 0.02%)p99.99( 37.05%)d99.99( 62.94%) 0.0000 0.0000 0.0122 -0.0018 0.0000 0.0028 0.1113 0.0000 -0.1978 0.5647 0.0000 0.0000 0.0000 0.2654 0.0000 0.0000 0.7382 0.1182 37. (0.02125) RY*( 3)Al 1 s( 0.00%)p 1.00( 18.95%)d 4.28( 81.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2129 -0.3796 0.0000 0.8224 -0.3664 0.0000 0.0000 38. (0.00897) RY*( 4)Al 1 s( 0.00%)p 1.00( 0.24%)d99.99( 99.76%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0084 0.0486 0.0000 0.4233 0.9047 0.0000 0.0000 39. (0.00463) RY*( 5)Al 1 s( 1.46%)p38.25( 55.83%)d29.27( 42.71%) 0.0000 0.0000 0.0066 0.1206 0.0000 -0.0090 -0.3699 0.0000 -0.0447 -0.6476 0.0000 0.0000 0.0000 0.5541 0.0000 0.0000 0.3183 0.1369 40. (0.00405) RY*( 6)Al 1 s( 12.97%)p 2.69( 34.95%)d 4.02( 52.08%) 0.0000 0.0000 0.0146 0.3598 0.0000 0.0163 -0.4167 0.0000 0.0011 0.4191 0.0000 0.0000 0.0000 0.2524 0.0000 0.0000 -0.4310 0.5209 41. (0.00200) RY*( 7)Al 1 s( 3.37%)p10.68( 36.00%)d17.98( 60.63%) 0.0000 0.0000 -0.0220 0.1823 0.0000 -0.0561 -0.5471 0.0000 0.0217 0.2387 0.0000 0.0000 0.0000 0.0620 0.0000 0.0000 0.0088 -0.7761 42. (0.00190) RY*( 8)Al 1 s( 0.00%)p 1.00( 85.12%)d 0.17( 14.88%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0281 0.9222 0.0000 0.3279 -0.2032 0.0000 0.0000 43. (0.00071) RY*( 9)Al 1 s( 81.62%)p 0.18( 14.98%)d 0.04( 3.40%) 0.0000 0.0000 -0.0124 0.9034 0.0000 0.0331 0.3660 0.0000 -0.0139 -0.1207 0.0000 0.0000 0.0000 -0.1258 0.0000 0.0000 0.0961 -0.0943 44. (0.00021) RY*( 1)Cl 2 s( 64.42%)p 0.55( 35.58%) 0.0038 0.8026 0.0000 -0.0653 -0.0030 0.5929 0.0000 0.0000 45. (0.00009) RY*( 2)Cl 2 s( 0.00%)p 1.00(100.00%) 46. (0.00008) RY*( 3)Cl 2 s( 0.46%)p99.99( 99.54%) 47. (0.00002) RY*( 4)Cl 2 s( 35.12%)p 1.85( 64.88%) 48. (0.00021) RY*( 1)Cl 3 s( 64.42%)p 0.55( 35.58%) 0.0038 0.8026 0.0000 0.0653 0.0030 -0.5929 0.0000 0.0000 49. (0.00009) RY*( 2)Cl 3 s( 0.00%)p 1.00(100.00%) 50. (0.00008) RY*( 3)Cl 3 s( 0.46%)p99.99( 99.54%) 51. (0.00002) RY*( 4)Cl 3 s( 35.12%)p 1.85( 64.88%) 52. (0.02713) RY*( 1)Al 4 s( 0.63%)p46.10( 28.85%)d99.99( 70.52%) 0.0000 0.0000 0.0374 0.0697 0.0000 -0.2021 0.4894 0.0000 0.0057 0.0903 0.0000 0.0000 0.0000 -0.7139 0.0000 0.0000 0.3543 0.2648 53. (0.02345) RY*( 2)Al 4 s( 0.02%)p99.99( 37.05%)d99.99( 62.94%) 0.0000 0.0000 0.0122 -0.0018 0.0000 -0.0028 -0.1113 0.0000 0.1978 -0.5647 0.0000 0.0000 0.0000 0.2654 0.0000 0.0000 0.7382 0.1182 54. (0.02125) RY*( 3)Al 4 s( 0.00%)p 1.00( 18.95%)d 4.28( 81.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2129 0.3796 0.0000 0.8224 -0.3664 0.0000 0.0000 55. (0.00897) RY*( 4)Al 4 s( 0.00%)p 1.00( 0.24%)d99.99( 99.76%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0084 -0.0486 0.0000 0.4233 0.9047 0.0000 0.0000 56. (0.00463) RY*( 5)Al 4 s( 1.46%)p38.25( 55.83%)d29.27( 42.71%) 0.0000 0.0000 0.0066 0.1206 0.0000 0.0090 0.3698 0.0000 0.0447 0.6476 0.0000 0.0000 0.0000 0.5541 0.0000 0.0000 0.3183 0.1369 57. (0.00405) RY*( 6)Al 4 s( 12.97%)p 2.69( 34.95%)d 4.02( 52.08%) 0.0000 0.0000 0.0146 0.3598 0.0000 -0.0163 0.4167 0.0000 -0.0011 -0.4190 0.0000 0.0000 0.0000 0.2524 0.0000 0.0000 -0.4310 0.5209 58. (0.00200) RY*( 7)Al 4 s( 3.37%)p10.68( 36.00%)d17.98( 60.63%) 0.0000 0.0000 -0.0220 0.1823 0.0000 0.0561 0.5471 0.0000 -0.0217 -0.2387 0.0000 0.0000 0.0001 0.0620 0.0000 0.0000 0.0088 -0.7761 59. (0.00190) RY*( 8)Al 4 s( 0.00%)p 1.00( 85.12%)d 0.17( 14.88%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0281 0.9222 0.0000 -0.3279 0.2032 0.0000 0.0000 60. (0.00071) RY*( 9)Al 4 s( 81.62%)p 0.18( 14.98%)d 0.04( 3.40%) 0.0000 0.0000 -0.0124 0.9034 0.0000 -0.0331 -0.3660 0.0000 0.0139 0.1207 0.0000 0.0000 0.0000 -0.1258 0.0000 0.0000 0.0961 -0.0943 61. (0.00057) RY*( 1)Cl 5 s( 69.80%)p 0.43( 30.20%) 0.0011 0.8355 0.0000 0.0000 0.0000 0.0000 -0.0116 -0.5494 62. (0.00018) RY*( 2)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.7544 -0.0010 0.6564 0.0000 0.0000 63. (0.00013) RY*( 3)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0006 -0.6564 -0.0002 0.7544 0.0000 0.0000 64. (0.00002) RY*( 4)Cl 5 s( 30.18%)p 2.31( 69.82%) 65. (0.00057) RY*( 1)Cl 6 s( 69.80%)p 0.43( 30.20%) 0.0011 0.8355 0.0000 0.0000 0.0000 0.0000 0.0116 0.5494 66. (0.00018) RY*( 2)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.7544 -0.0010 0.6564 0.0000 0.0000 67. (0.00013) RY*( 3)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0006 -0.6564 -0.0002 0.7544 0.0000 0.0000 68. (0.00002) RY*( 4)Cl 6 s( 30.18%)p 2.31( 69.82%) 69. (0.00014) RY*( 1)Br 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0112 0.9999 70. (0.00008) RY*( 2)Br 7 s( 56.48%)p 0.77( 43.52%) 71. (0.00006) RY*( 3)Br 7 s( 16.84%)p 4.94( 83.16%) 72. (0.00003) RY*( 4)Br 7 s( 26.68%)p 2.75( 73.32%) 73. (0.00014) RY*( 1)Br 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0112 0.9999 74. (0.00008) RY*( 2)Br 8 s( 56.48%)p 0.77( 43.52%) 75. (0.00006) RY*( 3)Br 8 s( 16.85%)p 4.94( 83.15%) 76. (0.00003) RY*( 4)Br 8 s( 26.68%)p 2.75( 73.32%) 77. (0.08712) BD*( 1)Al 1 -Cl 3 ( 82.62%) 0.9090*Al 1 s( 30.05%)p 2.22( 66.84%)d 0.10( 3.10%) 0.0000 -0.0001 0.5480 -0.0136 0.0000 0.1358 0.0019 0.0000 -0.8039 -0.0608 0.0000 0.0000 0.0000 -0.0271 0.0000 0.0000 -0.1571 -0.0750 ( 17.38%) -0.4169*Cl 3 s( 27.46%)p 2.64( 72.54%) 0.5240 0.0084 -0.1012 -0.0004 0.8454 0.0191 0.0000 0.0000 78. (0.15043) BD*( 1)Al 1 -Cl 5 ( 88.19%) 0.9391*Al 1 s( 19.67%)p 3.93( 77.24%)d 0.16( 3.09%) 0.0000 -0.0010 0.4428 0.0259 0.0002 -0.5029 -0.0189 -0.0001 0.2017 0.0039 -0.0002 -0.6906 -0.0395 -0.0579 0.1360 -0.0551 0.0620 0.0461 ( 11.81%) -0.3436*Cl 5 s( 23.14%)p 3.32( 76.86%) 0.4810 0.0073 0.6585 -0.0005 -0.2576 0.0000 0.5183 0.0012 79. (0.15043) BD*( 1)Al 1 -Cl 6 ( 88.19%) 0.9391*Al 1 s( 19.67%)p 3.93( 77.24%)d 0.16( 3.09%) 0.0000 0.0010 -0.4428 -0.0259 -0.0002 0.5029 0.0189 0.0001 -0.2017 -0.0039 -0.0002 -0.6906 -0.0395 0.0579 0.1360 -0.0551 -0.0620 -0.0461 ( 11.81%) -0.3436*Cl 6 s( 23.14%)p 3.32( 76.86%) -0.4810 -0.0073 -0.6585 0.0005 0.2576 0.0000 0.5183 0.0012 80. (0.08003) BD*( 1)Al 1 -Br 7 ( 78.53%) 0.8862*Al 1 s( 30.53%)p 2.19( 66.72%)d 0.09( 2.75%) 0.0000 0.0001 -0.5523 0.0161 -0.0001 -0.6560 -0.0610 0.0000 -0.4801 -0.0511 0.0000 0.0000 0.0000 -0.1486 0.0000 0.0000 -0.0263 0.0685 ( 21.47%) -0.4634*Br 7 s( 21.29%)p 3.70( 78.71%) -0.4614 0.0034 0.6963 0.0194 0.5491 0.0177 0.0000 0.0000 81. (0.08712) BD*( 1)Cl 2 -Al 4 ( 17.38%) 0.4169*Cl 2 s( 27.46%)p 2.64( 72.54%) 0.5240 0.0084 0.1012 0.0004 -0.8454 -0.0191 0.0000 0.0000 ( 82.62%) -0.9090*Al 4 s( 30.05%)p 2.22( 66.84%)d 0.10( 3.10%) 0.0000 -0.0001 0.5480 -0.0136 0.0000 -0.1358 -0.0019 0.0000 0.8039 0.0608 0.0000 0.0000 0.0000 -0.0271 0.0000 0.0000 -0.1571 -0.0750 82. (0.15043) BD*( 1)Al 4 -Cl 5 ( 88.19%) 0.9391*Al 4 s( 19.67%)p 3.93( 77.24%)d 0.16( 3.09%) 0.0000 -0.0010 0.4428 0.0259 -0.0002 0.5029 0.0189 0.0001 -0.2017 -0.0039 -0.0002 -0.6906 -0.0395 -0.0579 -0.1360 0.0551 0.0620 0.0461 ( 11.81%) -0.3436*Cl 5 s( 23.14%)p 3.32( 76.86%) 0.4810 0.0073 -0.6585 0.0005 0.2576 0.0000 0.5183 0.0012 83. (0.15043) BD*( 1)Al 4 -Cl 6 ( 88.19%) 0.9391*Al 4 s( 19.67%)p 3.93( 77.24%)d 0.16( 3.09%) 0.0000 0.0010 -0.4428 -0.0259 0.0002 -0.5029 -0.0189 -0.0001 0.2017 0.0039 -0.0002 -0.6906 -0.0395 0.0579 -0.1360 0.0551 -0.0620 -0.0461 ( 11.81%) -0.3436*Cl 6 s( 23.14%)p 3.32( 76.86%) -0.4810 -0.0073 0.6585 -0.0005 -0.2576 0.0000 0.5183 0.0012 84. (0.08003) BD*( 1)Al 4 -Br 8 ( 78.53%) 0.8862*Al 4 s( 30.53%)p 2.19( 66.72%)d 0.09( 2.75%) 0.0000 -0.0001 0.5523 -0.0161 -0.0001 -0.6560 -0.0610 0.0000 -0.4801 -0.0511 0.0000 0.0000 0.0000 0.1486 0.0000 0.0000 0.0263 -0.0685 ( 21.47%) -0.4634*Br 8 s( 21.29%)p 3.70( 78.71%) 0.4614 -0.0034 0.6963 0.0194 0.5491 0.0177 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Al 1 -Cl 3 90.0 276.3 90.0 279.0 2.7 -- -- -- 2. BD ( 1)Al 1 -Cl 5 134.1 158.6 142.5 158.5 8.4 53.7 338.6 7.8 3. BD ( 1)Al 1 -Cl 6 45.9 158.6 37.5 158.5 8.4 126.3 338.6 7.8 4. BD ( 1)Al 1 -Br 7 90.0 38.9 90.0 36.5 2.4 -- -- -- 5. BD ( 1)Cl 2 -Al 4 90.0 276.3 -- -- -- 90.0 99.0 2.7 6. BD ( 1)Al 4 -Cl 5 134.1 338.6 142.5 338.5 8.4 53.7 158.6 7.8 7. BD ( 1)Al 4 -Cl 6 45.9 338.6 37.5 338.5 8.4 126.3 158.6 7.8 8. BD ( 1)Al 4 -Br 8 90.0 218.9 90.0 216.5 2.4 -- -- -- 19. LP ( 1)Cl 2 -- -- 90.0 95.0 -- -- -- -- 20. LP ( 2)Cl 2 -- -- 90.0 186.3 -- -- -- -- 21. LP ( 3)Cl 2 -- -- 0.0 0.0 -- -- -- -- 22. LP ( 1)Cl 3 -- -- 90.0 275.0 -- -- -- -- 23. LP ( 2)Cl 3 -- -- 90.0 6.3 -- -- -- -- 24. LP ( 3)Cl 3 -- -- 0.0 0.0 -- -- -- -- 25. LP ( 1)Cl 5 -- -- 180.0 0.0 -- -- -- -- 26. LP ( 2)Cl 5 -- -- 90.0 68.6 -- -- -- -- 27. LP ( 1)Cl 6 -- -- 0.0 0.0 -- -- -- -- 28. LP ( 2)Cl 6 -- -- 90.0 68.6 -- -- -- -- 30. LP ( 2)Br 7 -- -- 90.0 308.9 -- -- -- -- 31. LP ( 3)Br 7 -- -- 0.0 0.0 -- -- -- -- 33. LP ( 2)Br 8 -- -- 90.0 128.9 -- -- -- -- 34. LP ( 3)Br 8 -- -- 0.0 0.0 -- -- -- -- 78. BD*( 1)Al 1 -Cl 5 134.1 158.6 142.5 158.5 8.4 53.7 338.6 7.8 79. BD*( 1)Al 1 -Cl 6 45.9 158.6 37.5 158.5 8.4 126.3 338.6 7.8 82. BD*( 1)Al 4 -Cl 5 134.1 338.6 142.5 338.5 8.4 53.7 158.6 7.8 83. BD*( 1)Al 4 -Cl 6 45.9 338.6 37.5 338.5 8.4 126.3 158.6 7.8 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Al 1 -Cl 3 / 78. BD*( 1)Al 1 -Cl 5 2.65 0.63 0.038 1. BD ( 1)Al 1 -Cl 3 / 79. BD*( 1)Al 1 -Cl 6 2.65 0.63 0.038 1. BD ( 1)Al 1 -Cl 3 / 80. BD*( 1)Al 1 -Br 7 1.53 0.71 0.030 2. BD ( 1)Al 1 -Cl 5 / 52. RY*( 1)Al 4 0.53 1.11 0.022 2. BD ( 1)Al 1 -Cl 5 / 57. RY*( 6)Al 4 0.57 0.91 0.021 2. BD ( 1)Al 1 -Cl 5 / 77. BD*( 1)Al 1 -Cl 3 1.70 0.71 0.031 2. BD ( 1)Al 1 -Cl 5 / 79. BD*( 1)Al 1 -Cl 6 3.35 0.60 0.041 2. BD ( 1)Al 1 -Cl 5 / 80. BD*( 1)Al 1 -Br 7 1.39 0.69 0.028 2. BD ( 1)Al 1 -Cl 5 / 81. BD*( 1)Cl 2 -Al 4 0.58 0.71 0.018 2. BD ( 1)Al 1 -Cl 5 / 82. BD*( 1)Al 4 -Cl 5 0.68 0.60 0.019 2. BD ( 1)Al 1 -Cl 5 / 83. BD*( 1)Al 4 -Cl 6 2.32 0.60 0.034 2. BD ( 1)Al 1 -Cl 5 / 84. BD*( 1)Al 4 -Br 8 0.65 0.69 0.019 3. BD ( 1)Al 1 -Cl 6 / 52. RY*( 1)Al 4 0.53 1.11 0.022 3. BD ( 1)Al 1 -Cl 6 / 57. RY*( 6)Al 4 0.57 0.91 0.021 3. BD ( 1)Al 1 -Cl 6 / 77. BD*( 1)Al 1 -Cl 3 1.70 0.71 0.031 3. BD ( 1)Al 1 -Cl 6 / 78. BD*( 1)Al 1 -Cl 5 3.35 0.60 0.041 3. BD ( 1)Al 1 -Cl 6 / 80. BD*( 1)Al 1 -Br 7 1.39 0.69 0.028 3. BD ( 1)Al 1 -Cl 6 / 81. BD*( 1)Cl 2 -Al 4 0.58 0.71 0.018 3. BD ( 1)Al 1 -Cl 6 / 82. BD*( 1)Al 4 -Cl 5 2.32 0.60 0.034 3. BD ( 1)Al 1 -Cl 6 / 83. BD*( 1)Al 4 -Cl 6 0.68 0.60 0.019 3. BD ( 1)Al 1 -Cl 6 / 84. BD*( 1)Al 4 -Br 8 0.65 0.69 0.019 4. BD ( 1)Al 1 -Br 7 / 77. BD*( 1)Al 1 -Cl 3 2.30 0.67 0.036 4. BD ( 1)Al 1 -Br 7 / 78. BD*( 1)Al 1 -Cl 5 2.97 0.56 0.038 4. BD ( 1)Al 1 -Br 7 / 79. BD*( 1)Al 1 -Cl 6 2.97 0.56 0.038 5. BD ( 1)Cl 2 -Al 4 / 82. BD*( 1)Al 4 -Cl 5 2.65 0.63 0.038 5. BD ( 1)Cl 2 -Al 4 / 83. BD*( 1)Al 4 -Cl 6 2.65 0.63 0.038 5. BD ( 1)Cl 2 -Al 4 / 84. BD*( 1)Al 4 -Br 8 1.53 0.71 0.030 6. BD ( 1)Al 4 -Cl 5 / 35. RY*( 1)Al 1 0.53 1.11 0.022 6. BD ( 1)Al 4 -Cl 5 / 40. RY*( 6)Al 1 0.57 0.91 0.021 6. BD ( 1)Al 4 -Cl 5 / 77. BD*( 1)Al 1 -Cl 3 0.58 0.71 0.018 6. BD ( 1)Al 4 -Cl 5 / 78. BD*( 1)Al 1 -Cl 5 0.68 0.60 0.019 6. BD ( 1)Al 4 -Cl 5 / 79. BD*( 1)Al 1 -Cl 6 2.32 0.60 0.034 6. BD ( 1)Al 4 -Cl 5 / 80. BD*( 1)Al 1 -Br 7 0.65 0.69 0.019 6. BD ( 1)Al 4 -Cl 5 / 81. BD*( 1)Cl 2 -Al 4 1.70 0.71 0.031 6. BD ( 1)Al 4 -Cl 5 / 83. BD*( 1)Al 4 -Cl 6 3.35 0.60 0.041 6. BD ( 1)Al 4 -Cl 5 / 84. BD*( 1)Al 4 -Br 8 1.39 0.69 0.028 7. BD ( 1)Al 4 -Cl 6 / 35. RY*( 1)Al 1 0.53 1.11 0.022 7. BD ( 1)Al 4 -Cl 6 / 40. RY*( 6)Al 1 0.57 0.91 0.021 7. BD ( 1)Al 4 -Cl 6 / 77. BD*( 1)Al 1 -Cl 3 0.58 0.71 0.018 7. BD ( 1)Al 4 -Cl 6 / 78. BD*( 1)Al 1 -Cl 5 2.32 0.60 0.034 7. BD ( 1)Al 4 -Cl 6 / 79. BD*( 1)Al 1 -Cl 6 0.68 0.60 0.019 7. BD ( 1)Al 4 -Cl 6 / 80. BD*( 1)Al 1 -Br 7 0.65 0.69 0.019 7. BD ( 1)Al 4 -Cl 6 / 81. BD*( 1)Cl 2 -Al 4 1.70 0.71 0.031 7. BD ( 1)Al 4 -Cl 6 / 82. BD*( 1)Al 4 -Cl 5 3.35 0.60 0.041 7. BD ( 1)Al 4 -Cl 6 / 84. BD*( 1)Al 4 -Br 8 1.39 0.69 0.028 8. BD ( 1)Al 4 -Br 8 / 81. BD*( 1)Cl 2 -Al 4 2.30 0.67 0.036 8. BD ( 1)Al 4 -Br 8 / 82. BD*( 1)Al 4 -Cl 5 2.97 0.56 0.038 8. BD ( 1)Al 4 -Br 8 / 83. BD*( 1)Al 4 -Cl 6 2.97 0.56 0.038 10. CR ( 2)Al 1 / 82. BD*( 1)Al 4 -Cl 5 0.85 4.87 0.060 10. CR ( 2)Al 1 / 83. BD*( 1)Al 4 -Cl 6 0.85 4.87 0.060 15. CR ( 2)Al 4 / 78. BD*( 1)Al 1 -Cl 5 0.85 4.87 0.060 15. CR ( 2)Al 4 / 79. BD*( 1)Al 1 -Cl 6 0.85 4.87 0.060 19. LP ( 1)Cl 2 / 44. RY*( 1)Cl 2 0.82 7.53 0.070 19. LP ( 1)Cl 2 / 47. RY*( 4)Cl 2 0.60 2.84 0.037 19. LP ( 1)Cl 2 / 53. RY*( 2)Al 4 2.59 1.17 0.049 19. LP ( 1)Cl 2 / 57. RY*( 6)Al 4 0.58 0.95 0.021 19. LP ( 1)Cl 2 / 84. BD*( 1)Al 4 -Br 8 1.23 0.72 0.027 20. LP ( 2)Cl 2 / 52. RY*( 1)Al 4 4.25 0.85 0.054 20. LP ( 2)Cl 2 / 74. RY*( 2)Br 8 0.77 11.55 0.086 20. LP ( 2)Cl 2 / 75. RY*( 3)Br 8 0.61 4.68 0.049 20. LP ( 2)Cl 2 / 76. RY*( 4)Br 8 0.57 4.88 0.048 20. LP ( 2)Cl 2 / 82. BD*( 1)Al 4 -Cl 5 3.82 0.34 0.033 20. LP ( 2)Cl 2 / 83. BD*( 1)Al 4 -Cl 6 3.82 0.34 0.033 20. LP ( 2)Cl 2 / 84. BD*( 1)Al 4 -Br 8 7.32 0.43 0.050 21. LP ( 3)Cl 2 / 54. RY*( 3)Al 4 1.87 0.95 0.038 21. LP ( 3)Cl 2 / 55. RY*( 4)Al 4 1.71 0.75 0.033 21. LP ( 3)Cl 2 / 82. BD*( 1)Al 4 -Cl 5 6.88 0.35 0.044 21. LP ( 3)Cl 2 / 83. BD*( 1)Al 4 -Cl 6 6.88 0.35 0.044 22. LP ( 1)Cl 3 / 36. RY*( 2)Al 1 2.59 1.17 0.049 22. LP ( 1)Cl 3 / 40. RY*( 6)Al 1 0.58 0.95 0.021 22. LP ( 1)Cl 3 / 48. RY*( 1)Cl 3 0.82 7.53 0.070 22. LP ( 1)Cl 3 / 51. RY*( 4)Cl 3 0.60 2.84 0.037 22. LP ( 1)Cl 3 / 80. BD*( 1)Al 1 -Br 7 1.23 0.72 0.027 23. LP ( 2)Cl 3 / 35. RY*( 1)Al 1 4.25 0.85 0.054 23. LP ( 2)Cl 3 / 70. RY*( 2)Br 7 0.77 11.55 0.086 23. LP ( 2)Cl 3 / 71. RY*( 3)Br 7 0.61 4.68 0.049 23. LP ( 2)Cl 3 / 72. RY*( 4)Br 7 0.57 4.88 0.048 23. LP ( 2)Cl 3 / 78. BD*( 1)Al 1 -Cl 5 3.82 0.34 0.033 23. LP ( 2)Cl 3 / 79. BD*( 1)Al 1 -Cl 6 3.82 0.34 0.033 23. LP ( 2)Cl 3 / 80. BD*( 1)Al 1 -Br 7 7.32 0.43 0.050 24. LP ( 3)Cl 3 / 37. RY*( 3)Al 1 1.87 0.95 0.038 24. LP ( 3)Cl 3 / 38. RY*( 4)Al 1 1.71 0.75 0.033 24. LP ( 3)Cl 3 / 78. BD*( 1)Al 1 -Cl 5 6.88 0.35 0.044 24. LP ( 3)Cl 3 / 79. BD*( 1)Al 1 -Cl 6 6.88 0.35 0.044 25. LP ( 1)Cl 5 / 37. RY*( 3)Al 1 1.02 1.21 0.031 25. LP ( 1)Cl 5 / 54. RY*( 3)Al 4 1.02 1.21 0.031 25. LP ( 1)Cl 5 / 61. RY*( 1)Cl 5 0.78 8.52 0.073 26. LP ( 2)Cl 5 / 36. RY*( 2)Al 1 0.95 0.93 0.027 26. LP ( 2)Cl 5 / 44. RY*( 1)Cl 2 0.56 7.29 0.058 26. LP ( 2)Cl 5 / 48. RY*( 1)Cl 3 0.56 7.29 0.058 26. LP ( 2)Cl 5 / 53. RY*( 2)Al 4 0.95 0.93 0.027 26. LP ( 2)Cl 5 / 77. BD*( 1)Al 1 -Cl 3 3.57 0.51 0.038 26. LP ( 2)Cl 5 / 80. BD*( 1)Al 1 -Br 7 3.23 0.48 0.035 26. LP ( 2)Cl 5 / 81. BD*( 1)Cl 2 -Al 4 3.57 0.51 0.038 26. LP ( 2)Cl 5 / 84. BD*( 1)Al 4 -Br 8 3.23 0.48 0.035 27. LP ( 1)Cl 6 / 37. RY*( 3)Al 1 1.02 1.21 0.031 27. LP ( 1)Cl 6 / 54. RY*( 3)Al 4 1.02 1.21 0.031 27. LP ( 1)Cl 6 / 65. RY*( 1)Cl 6 0.78 8.52 0.073 28. LP ( 2)Cl 6 / 36. RY*( 2)Al 1 0.95 0.93 0.027 28. LP ( 2)Cl 6 / 44. RY*( 1)Cl 2 0.56 7.29 0.058 28. LP ( 2)Cl 6 / 48. RY*( 1)Cl 3 0.56 7.29 0.058 28. LP ( 2)Cl 6 / 53. RY*( 2)Al 4 0.95 0.93 0.027 28. LP ( 2)Cl 6 / 77. BD*( 1)Al 1 -Cl 3 3.57 0.51 0.038 28. LP ( 2)Cl 6 / 80. BD*( 1)Al 1 -Br 7 3.23 0.48 0.035 28. LP ( 2)Cl 6 / 81. BD*( 1)Cl 2 -Al 4 3.57 0.51 0.038 28. LP ( 2)Cl 6 / 84. BD*( 1)Al 4 -Br 8 3.23 0.48 0.035 29. LP ( 1)Br 7 / 35. RY*( 1)Al 1 1.91 1.14 0.042 29. LP ( 1)Br 7 / 36. RY*( 2)Al 1 1.48 1.17 0.037 29. LP ( 1)Br 7 / 39. RY*( 5)Al 1 0.88 0.94 0.026 29. LP ( 1)Br 7 / 70. RY*( 2)Br 7 1.20 11.84 0.107 29. LP ( 1)Br 7 / 71. RY*( 3)Br 7 1.03 4.98 0.064 29. LP ( 1)Br 7 / 72. RY*( 4)Br 7 1.08 5.18 0.067 29. LP ( 1)Br 7 / 77. BD*( 1)Al 1 -Cl 3 1.18 0.74 0.027 29. LP ( 1)Br 7 / 80. BD*( 1)Al 1 -Br 7 0.54 0.72 0.018 30. LP ( 2)Br 7 / 35. RY*( 1)Al 1 1.48 0.83 0.032 30. LP ( 2)Br 7 / 36. RY*( 2)Al 1 2.38 0.85 0.041 30. LP ( 2)Br 7 / 48. RY*( 1)Cl 3 0.88 7.21 0.072 30. LP ( 2)Br 7 / 51. RY*( 4)Cl 3 0.64 2.52 0.037 30. LP ( 2)Br 7 / 77. BD*( 1)Al 1 -Cl 3 7.35 0.43 0.050 30. LP ( 2)Br 7 / 78. BD*( 1)Al 1 -Cl 5 3.50 0.32 0.030 30. LP ( 2)Br 7 / 79. BD*( 1)Al 1 -Cl 6 3.50 0.32 0.030 31. LP ( 3)Br 7 / 37. RY*( 3)Al 1 1.46 0.93 0.033 31. LP ( 3)Br 7 / 38. RY*( 4)Al 1 1.72 0.72 0.032 31. LP ( 3)Br 7 / 78. BD*( 1)Al 1 -Cl 5 6.52 0.32 0.041 31. LP ( 3)Br 7 / 79. BD*( 1)Al 1 -Cl 6 6.52 0.32 0.041 32. LP ( 1)Br 8 / 52. RY*( 1)Al 4 1.91 1.14 0.042 32. LP ( 1)Br 8 / 53. RY*( 2)Al 4 1.48 1.17 0.037 32. LP ( 1)Br 8 / 56. RY*( 5)Al 4 0.88 0.94 0.026 32. LP ( 1)Br 8 / 74. RY*( 2)Br 8 1.20 11.84 0.107 32. LP ( 1)Br 8 / 75. RY*( 3)Br 8 1.03 4.98 0.064 32. LP ( 1)Br 8 / 76. RY*( 4)Br 8 1.08 5.18 0.067 32. LP ( 1)Br 8 / 81. BD*( 1)Cl 2 -Al 4 1.18 0.74 0.027 32. LP ( 1)Br 8 / 84. BD*( 1)Al 4 -Br 8 0.54 0.72 0.018 33. LP ( 2)Br 8 / 44. RY*( 1)Cl 2 0.88 7.21 0.072 33. LP ( 2)Br 8 / 47. RY*( 4)Cl 2 0.64 2.52 0.037 33. LP ( 2)Br 8 / 52. RY*( 1)Al 4 1.48 0.83 0.032 33. LP ( 2)Br 8 / 53. RY*( 2)Al 4 2.38 0.85 0.041 33. LP ( 2)Br 8 / 81. BD*( 1)Cl 2 -Al 4 7.35 0.43 0.050 33. LP ( 2)Br 8 / 82. BD*( 1)Al 4 -Cl 5 3.50 0.32 0.030 33. LP ( 2)Br 8 / 83. BD*( 1)Al 4 -Cl 6 3.50 0.32 0.030 34. LP ( 3)Br 8 / 54. RY*( 3)Al 4 1.46 0.93 0.033 34. LP ( 3)Br 8 / 55. RY*( 4)Al 4 1.72 0.72 0.032 34. LP ( 3)Br 8 / 82. BD*( 1)Al 4 -Cl 5 6.52 0.32 0.041 34. LP ( 3)Br 8 / 83. BD*( 1)Al 4 -Cl 6 6.52 0.32 0.041 78. BD*( 1)Al 1 -Cl 5 / 37. RY*( 3)Al 1 1.18 0.61 0.082 78. BD*( 1)Al 1 -Cl 5 / 61. RY*( 1)Cl 5 0.82 7.92 0.262 78. BD*( 1)Al 1 -Cl 5 / 77. BD*( 1)Al 1 -Cl 3 1.55 0.11 0.034 78. BD*( 1)Al 1 -Cl 5 / 80. BD*( 1)Al 1 -Br 7 2.61 0.08 0.039 79. BD*( 1)Al 1 -Cl 6 / 37. RY*( 3)Al 1 1.18 0.61 0.082 79. BD*( 1)Al 1 -Cl 6 / 65. RY*( 1)Cl 6 0.82 7.92 0.262 79. BD*( 1)Al 1 -Cl 6 / 77. BD*( 1)Al 1 -Cl 3 1.55 0.11 0.034 79. BD*( 1)Al 1 -Cl 6 / 80. BD*( 1)Al 1 -Br 7 2.61 0.08 0.039 82. BD*( 1)Al 4 -Cl 5 / 54. RY*( 3)Al 4 1.18 0.61 0.082 82. BD*( 1)Al 4 -Cl 5 / 61. RY*( 1)Cl 5 0.82 7.92 0.262 82. BD*( 1)Al 4 -Cl 5 / 81. BD*( 1)Cl 2 -Al 4 1.55 0.11 0.034 82. BD*( 1)Al 4 -Cl 5 / 84. BD*( 1)Al 4 -Br 8 2.61 0.08 0.039 83. BD*( 1)Al 4 -Cl 6 / 54. RY*( 3)Al 4 1.18 0.61 0.082 83. BD*( 1)Al 4 -Cl 6 / 65. RY*( 1)Cl 6 0.82 7.92 0.262 83. BD*( 1)Al 4 -Cl 6 / 81. BD*( 1)Cl 2 -Al 4 1.55 0.11 0.034 83. BD*( 1)Al 4 -Cl 6 / 84. BD*( 1)Al 4 -Br 8 2.61 0.08 0.039 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Al2Cl4Br2) 1. BD ( 1)Al 1 -Cl 3 1.97276 -0.62674 78(g),79(g),80(g) 2. BD ( 1)Al 1 -Cl 5 1.96562 -0.60044 79(g),83(v),77(g),80(g) 82(g),84(v),81(v),57(v) 52(v) 3. BD ( 1)Al 1 -Cl 6 1.96562 -0.60044 78(g),82(v),77(g),80(g) 83(g),84(v),81(v),57(v) 52(v) 4. BD ( 1)Al 1 -Br 7 1.96561 -0.56101 78(g),79(g),77(g) 5. BD ( 1)Cl 2 -Al 4 1.97276 -0.62674 82(g),83(g),84(g) 6. BD ( 1)Al 4 -Cl 5 1.96562 -0.60044 83(g),79(v),81(g),84(g) 78(g),80(v),77(v),40(v) 35(v) 7. BD ( 1)Al 4 -Cl 6 1.96562 -0.60044 82(g),78(v),81(g),84(g) 79(g),80(v),77(v),40(v) 35(v) 8. BD ( 1)Al 4 -Br 8 1.96561 -0.56101 82(g),83(g),81(g) 9. CR ( 1)Al 1 2.00000 -55.53486 10. CR ( 2)Al 1 1.99951 -4.86962 82(v),83(v),78(g),79(g) 11. CR ( 3)Al 1 1.99993 -2.81270 12. CR ( 4)Al 1 1.99995 -2.81039 13. CR ( 5)Al 1 1.99991 -2.81452 14. CR ( 1)Al 4 2.00000 -55.53486 15. CR ( 2)Al 4 1.99951 -4.86962 78(v),79(v),82(g),83(g) 16. CR ( 3)Al 4 1.99993 -2.81270 17. CR ( 4)Al 4 1.99995 -2.81039 18. CR ( 5)Al 4 1.99991 -2.81452 19. LP ( 1)Cl 2 1.97982 -0.63673 53(v),84(v),44(g),47(g) 57(v) 20. LP ( 2)Cl 2 1.92512 -0.34179 84(v),52(v),83(v),82(v) 74(r),75(r),76(r) 21. LP ( 3)Cl 2 1.91718 -0.34349 82(v),83(v),54(v),55(v) 22. LP ( 1)Cl 3 1.97982 -0.63673 36(v),80(v),48(g),51(g) 40(v) 23. LP ( 2)Cl 3 1.92512 -0.34179 80(v),35(v),79(v),78(v) 70(r),71(r),72(r) 24. LP ( 3)Cl 3 1.91718 -0.34349 78(v),79(v),37(v),38(v) 25. LP ( 1)Cl 5 1.97893 -0.60390 37(v),54(v),61(g) 26. LP ( 2)Cl 5 1.94938 -0.39419 77(v),81(v),80(v),84(v) 36(v),53(v),44(r),48(r) 27. LP ( 1)Cl 6 1.97893 -0.60390 37(v),54(v),65(g) 28. LP ( 2)Cl 6 1.94938 -0.39419 77(v),81(v),80(v),84(v) 36(v),53(v),44(r),48(r) 29. LP ( 1)Br 7 1.97805 -0.63251 35(v),36(v),77(v),70(g) 72(g),71(g),39(v),80(g) 30. LP ( 2)Br 7 1.92341 -0.31565 77(v),78(v),79(v),36(v) 35(v),48(r),51(r) 31. LP ( 3)Br 7 1.91547 -0.31764 79(v),78(v),38(v),37(v) 32. LP ( 1)Br 8 1.97805 -0.63251 52(v),53(v),81(v),74(g) 76(g),75(g),56(v),84(g) 33. LP ( 2)Br 8 1.92341 -0.31565 81(v),82(v),83(v),53(v) 52(v),44(r),47(r) 34. LP ( 3)Br 8 1.91547 -0.31764 82(v),83(v),55(v),54(v) 35. RY*( 1)Al 1 0.02713 0.51016 36. RY*( 2)Al 1 0.02345 0.53749 37. RY*( 3)Al 1 0.02125 0.60842 38. RY*( 4)Al 1 0.00897 0.40630 39. RY*( 5)Al 1 0.00463 0.30776 40. RY*( 6)Al 1 0.00405 0.31401 41. RY*( 7)Al 1 0.00200 0.34225 42. RY*( 8)Al 1 0.00190 0.20143 43. RY*( 9)Al 1 0.00071 0.24287 44. RY*( 1)Cl 2 0.00021 6.89662 45. RY*( 2)Cl 2 0.00009 0.73420 46. RY*( 3)Cl 2 0.00008 0.79426 47. RY*( 4)Cl 2 0.00002 2.20567 48. RY*( 1)Cl 3 0.00021 6.89661 49. RY*( 2)Cl 3 0.00009 0.73420 50. RY*( 3)Cl 3 0.00008 0.79426 51. RY*( 4)Cl 3 0.00002 2.20567 52. RY*( 1)Al 4 0.02713 0.51016 53. RY*( 2)Al 4 0.02345 0.53749 54. RY*( 3)Al 4 0.02125 0.60842 55. RY*( 4)Al 4 0.00897 0.40630 56. RY*( 5)Al 4 0.00463 0.30776 57. RY*( 6)Al 4 0.00405 0.31401 58. RY*( 7)Al 4 0.00200 0.34225 59. RY*( 8)Al 4 0.00190 0.20143 60. RY*( 9)Al 4 0.00071 0.24287 61. RY*( 1)Cl 5 0.00057 7.91987 62. RY*( 2)Cl 5 0.00018 0.74684 63. RY*( 3)Cl 5 0.00013 0.85366 64. RY*( 4)Cl 5 0.00002 1.96419 65. RY*( 1)Cl 6 0.00057 7.91986 66. RY*( 2)Cl 6 0.00018 0.74683 67. RY*( 3)Cl 6 0.00013 0.85367 68. RY*( 4)Cl 6 0.00002 1.96421 69. RY*( 1)Br 7 0.00014 0.54637 70. RY*( 2)Br 7 0.00008 11.20840 71. RY*( 3)Br 7 0.00006 4.34258 72. RY*( 4)Br 7 0.00003 4.54274 73. RY*( 1)Br 8 0.00014 0.54637 74. RY*( 2)Br 8 0.00008 11.20834 75. RY*( 3)Br 8 0.00006 4.34261 76. RY*( 4)Br 8 0.00003 4.54277 77. BD*( 1)Al 1 -Cl 3 0.08712 0.11249 78. BD*( 1)Al 1 -Cl 5 0.15043 0.00210 83(v),82(g),79(g),80(g) 37(g),77(g),61(g) 79. BD*( 1)Al 1 -Cl 6 0.15043 0.00210 82(v),83(g),78(g),80(g) 37(g),77(g),65(g) 80. BD*( 1)Al 1 -Br 7 0.08003 0.08587 81. BD*( 1)Cl 2 -Al 4 0.08712 0.11249 82. BD*( 1)Al 4 -Cl 5 0.15043 0.00210 79(v),78(g),83(g),84(g) 54(g),81(g),61(g) 83. BD*( 1)Al 4 -Cl 6 0.15043 0.00210 78(v),79(g),82(g),84(g) 54(g),81(g),65(g) 84. BD*( 1)Al 4 -Br 8 0.08003 0.08587 ------------------------------- Total Lewis 162.87257 ( 99.3125%) Valence non-Lewis 0.93603 ( 0.5707%) Rydberg non-Lewis 0.19141 ( 0.1167%) ------------------------------- 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 Isomer 2||0,1|Al,-1.6711119272,-0.0258536072,0.000 0038518|Cl,2.6791639141,-1.8221183754,0.0027182083|Cl,-2.6791502865,1. 8220694499,-0.0027188651|Al,1.6711297062,0.0258075853,-0.0000308108|Cl ,0.0000259142,-0.00242209,-1.6212660931|Cl,-0.0000082351,0.0023778697, 1.6212395858|Br,-2.7638280938,-2.0115279344,0.0029133247|Br,2.76384397 81,2.011481662,-0.0029676016||Version=EM64W-G09RevD.01|State=1-A|HF=-5 71.4379263|RMSD=4.894e-009|RMSF=1.576e-005|Dipole=0.0000052,0.0000029, -0.0000032|Quadrupole=-2.7112242,-2.2475733,4.9587976,1.6379757,-0.002 4734,0.0106441|PG=C01 [X(Al2Br2Cl4)]||@ THE LARGE PRINT GIVETH, AND THE SMALL PRINT TAKETH AWAY. -- TOM WAITS Job cpu time: 0 days 0 hours 1 minutes 43.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri May 03 11:47:57 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_2.chk" ------------------ Al2Cl4Br2 Isomer 2 ------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Al,0,-1.6711119272,-0.0258536072,0.0000038518 Cl,0,2.6791639141,-1.8221183754,0.0027182083 Cl,0,-2.6791502865,1.8220694499,-0.0027188651 Al,0,1.6711297062,0.0258075853,-0.0000308108 Cl,0,0.0000259142,-0.00242209,-1.6212660931 Cl,0,-0.0000082351,0.0023778697,1.6212395858 Br,0,-2.7638280938,-2.0115279344,0.0029133247 Br,0,2.7638439781,2.011481662,-0.0029676016 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.105 calculate D2E/DX2 analytically ! ! R2 R(1,5) 2.3285 calculate D2E/DX2 analytically ! ! R3 R(1,6) 2.3285 calculate D2E/DX2 analytically ! ! R4 R(1,7) 2.2665 calculate D2E/DX2 analytically ! ! R5 R(2,4) 2.105 calculate D2E/DX2 analytically ! ! R6 R(4,5) 2.3285 calculate D2E/DX2 analytically ! ! R7 R(4,6) 2.3285 calculate D2E/DX2 analytically ! ! R8 R(4,8) 2.2665 calculate D2E/DX2 analytically ! ! A1 A(3,1,5) 109.5091 calculate D2E/DX2 analytically ! ! A2 A(3,1,6) 109.5082 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 122.5637 calculate D2E/DX2 analytically ! ! A4 A(5,1,6) 88.2577 calculate D2E/DX2 analytically ! ! A5 A(5,1,7) 110.838 calculate D2E/DX2 analytically ! ! A6 A(6,1,7) 110.8386 calculate D2E/DX2 analytically ! ! A7 A(2,4,5) 109.5086 calculate D2E/DX2 analytically ! ! A8 A(2,4,6) 109.5086 calculate D2E/DX2 analytically ! ! A9 A(2,4,8) 122.5639 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 88.2577 calculate D2E/DX2 analytically ! ! A11 A(5,4,8) 110.8381 calculate D2E/DX2 analytically ! ! A12 A(6,4,8) 110.8384 calculate D2E/DX2 analytically ! ! A13 A(1,5,4) 91.7423 calculate D2E/DX2 analytically ! ! A14 A(1,6,4) 91.7423 calculate D2E/DX2 analytically ! ! D1 D(3,1,5,4) 110.1005 calculate D2E/DX2 analytically ! ! D2 D(6,1,5,4) 0.0 calculate D2E/DX2 analytically ! ! D3 D(7,1,5,4) -111.6683 calculate D2E/DX2 analytically ! ! D4 D(3,1,6,4) -110.1015 calculate D2E/DX2 analytically ! ! D5 D(5,1,6,4) 0.0 calculate D2E/DX2 analytically ! ! D6 D(7,1,6,4) 111.6676 calculate D2E/DX2 analytically ! ! D7 D(2,4,5,1) 110.1008 calculate D2E/DX2 analytically ! ! D8 D(6,4,5,1) 0.0 calculate D2E/DX2 analytically ! ! D9 D(8,4,5,1) -111.6681 calculate D2E/DX2 analytically ! ! D10 D(2,4,6,1) -110.1009 calculate D2E/DX2 analytically ! ! D11 D(5,4,6,1) 0.0 calculate D2E/DX2 analytically ! ! D12 D(8,4,6,1) 111.6678 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 -1.671112 -0.025854 0.000004 2 17 0 2.679164 -1.822118 0.002718 3 17 0 -2.679150 1.822069 -0.002719 4 13 0 1.671130 0.025808 -0.000031 5 17 0 0.000026 -0.002422 -1.621266 6 17 0 -0.000008 0.002378 1.621240 7 35 0 -2.763828 -2.011528 0.002913 8 35 0 2.763844 2.011482 -0.002968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 4.706535 0.000000 3 Cl 2.104987 6.480098 0.000000 4 Al 3.342641 2.104987 4.706538 0.000000 5 Cl 2.328469 3.623037 3.623044 2.328473 0.000000 6 Cl 2.328474 3.623032 3.623026 2.328469 3.242509 7 Br 2.266482 5.446287 3.834537 4.880532 3.783299 8 Br 4.880530 3.834539 5.446289 2.266481 3.783304 6 7 8 6 Cl 0.000000 7 Br 3.783318 0.000000 8 Br 3.783309 6.836651 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 1.556044 -0.609947 0.000000 2 17 0 -1.787846 2.702133 0.000019 3 17 0 1.787850 -2.702131 0.000013 4 13 0 -1.556046 0.609947 0.000006 5 17 0 0.000002 0.000007 -1.621251 6 17 0 -0.000004 -0.000009 1.621258 7 35 0 3.320265 0.812890 -0.000009 8 35 0 -3.320265 -0.812890 -0.000013 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6178832 0.2217559 0.1851714 Basis read from chk: "\\icnas2.cc.ic.ac.uk\fmj17\Desktop\3rd year lab\fmj_lewis_ freq_2.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 0.2231000000D+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 **** 3 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 **** 4 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 **** 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 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 8 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** There are 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 332.8015418696 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 593 LenP2D= 2204. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 84 RedAO= T EigKep= 1.08D-02 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_2.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) = -571.437926308 A.U. after 1 cycles NFock= 1 Conv=0.93D-09 -V/T= 2.1101 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= 593 LenP2D= 2204. 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=7281787. 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= 8.96D+01 3.41D+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= 6.66D+00 8.12D-01. 24 vectors produced by pass 2 Test12= 6.30D-15 3.70D-09 XBig12= 4.91D-02 5.85D-02. 24 vectors produced by pass 3 Test12= 6.30D-15 3.70D-09 XBig12= 1.13D-04 2.82D-03. 24 vectors produced by pass 4 Test12= 6.30D-15 3.70D-09 XBig12= 3.36D-07 1.40D-04. 19 vectors produced by pass 5 Test12= 6.30D-15 3.70D-09 XBig12= 2.50D-10 4.83D-06. 4 vectors produced by pass 6 Test12= 6.30D-15 3.70D-09 XBig12= 2.72D-13 1.26D-07. 1 vectors produced by pass 7 Test12= 6.30D-15 3.70D-09 XBig12= 3.98D-16 4.26D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 144 with 27 vectors. Isotropic polarizability for W= 0.000000 95.26 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 -- -56.17293 -56.17291 -4.26261 -4.26260 -2.81639 Alpha occ. eigenvalues -- -2.81639 -2.81579 -2.81578 -2.81399 -2.81398 Alpha occ. eigenvalues -- -0.91070 -0.88469 -0.83829 -0.83635 -0.78783 Alpha occ. eigenvalues -- -0.78686 -0.51591 -0.50281 -0.46785 -0.43566 Alpha occ. eigenvalues -- -0.43288 -0.41420 -0.40862 -0.40391 -0.39491 Alpha occ. eigenvalues -- -0.37865 -0.36181 -0.35844 -0.35513 -0.35379 Alpha occ. eigenvalues -- -0.33230 -0.32744 -0.32740 -0.32533 Alpha virt. eigenvalues -- -0.07739 -0.05390 -0.03683 0.01241 0.01781 Alpha virt. eigenvalues -- 0.02068 0.03156 0.05278 0.08764 0.13066 Alpha virt. eigenvalues -- 0.13257 0.14596 0.16053 0.17808 0.19075 Alpha virt. eigenvalues -- 0.19647 0.33052 0.37299 0.37629 0.37668 Alpha virt. eigenvalues -- 0.38060 0.46928 0.47463 0.47870 0.48632 Alpha virt. eigenvalues -- 0.49367 0.53335 0.53551 0.55612 0.57738 Alpha virt. eigenvalues -- 0.60689 0.60825 0.68677 0.69381 0.69685 Alpha virt. eigenvalues -- 0.72757 0.73657 0.74123 0.78063 0.79660 Alpha virt. eigenvalues -- 0.79684 0.83135 0.83887 0.92757 8.42425 Alpha virt. eigenvalues -- 8.43906 8.55766 11.11676 19.12339 19.36651 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.273149 -0.002847 0.433400 -0.018856 0.196511 0.196509 2 Cl -0.002847 6.763521 0.000000 0.433400 -0.012042 -0.012043 3 Cl 0.433400 0.000000 6.763520 -0.002847 -0.012042 -0.012043 4 Al -0.018856 0.433400 -0.002847 11.273149 0.196509 0.196511 5 Cl 0.196511 -0.012042 -0.012042 0.196509 6.893651 -0.042564 6 Cl 0.196509 -0.012043 -0.012043 0.196511 -0.042564 6.893651 7 Br 0.436130 -0.000002 -0.013561 -0.001316 -0.014236 -0.014235 8 Br -0.001316 -0.013561 -0.000002 0.436131 -0.014236 -0.014235 7 8 1 Al 0.436130 -0.001316 2 Cl -0.000002 -0.013561 3 Cl -0.013561 -0.000002 4 Al -0.001316 0.436131 5 Cl -0.014236 -0.014236 6 Cl -0.014235 -0.014235 7 Br 6.746564 -0.000003 8 Br -0.000003 6.746563 Mulliken charges: 1 1 Al 0.487319 2 Cl -0.156425 3 Cl -0.156425 4 Al 0.487319 5 Cl -0.191552 6 Cl -0.191552 7 Br -0.139342 8 Br -0.139342 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.487319 2 Cl -0.156425 3 Cl -0.156425 4 Al 0.487319 5 Cl -0.191552 6 Cl -0.191552 7 Br -0.139342 8 Br -0.139342 APT charges: 1 1 Al 1.874355 2 Cl -0.587699 3 Cl -0.587699 4 Al 1.874355 5 Cl -0.774262 6 Cl -0.774262 7 Br -0.512394 8 Br -0.512394 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.874355 2 Cl -0.587699 3 Cl -0.587699 4 Al 1.874355 5 Cl -0.774262 6 Cl -0.774262 7 Br -0.512394 8 Br -0.512394 Electronic spatial extent (au): = 1744.6252 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= -111.7799 YY= -114.4285 ZZ= -103.0995 XY= 1.7881 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0106 YY= -4.6592 ZZ= 6.6698 XY= 1.7881 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0002 YYY= -0.0001 ZZZ= -0.0006 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0002 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0004 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3066.7756 YYYY= -1427.0763 ZZZZ= -515.1028 XXXY= 187.4264 XXXZ= 0.0003 YYYX= 227.1791 YYYZ= -0.0001 ZZZX= 0.0004 ZZZY= 0.0001 XXYY= -750.9353 XXZZ= -569.4318 YYZZ= -311.8542 XXYZ= 0.0000 YYXZ= 0.0003 ZZXY= 48.2637 N-N= 3.328015418696D+02 E-N=-1.992129496320D+03 KE= 5.147583136480D+02 Exact polarizability: 115.644 7.419 103.206 0.000 0.000 66.922 Approx polarizability: 136.443 19.186 141.219 0.000 0.000 89.545 ******************************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 Isomer 2 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 -55.53486 2 Al 1 S Cor( 2S) 1.99951 -4.86922 3 Al 1 S Val( 3S) 0.66188 -0.23566 4 Al 1 S Ryd( 4S) 0.00161 0.22311 5 Al 1 px Cor( 2p) 1.99993 -2.81268 6 Al 1 px Val( 3p) 0.33801 -0.01301 7 Al 1 px Ryd( 4p) 0.00791 0.22598 8 Al 1 py Cor( 2p) 1.99995 -2.81039 9 Al 1 py Val( 3p) 0.34237 0.03695 10 Al 1 py Ryd( 4p) 0.00971 0.24723 11 Al 1 pz Cor( 2p) 1.99992 -2.81454 12 Al 1 pz Val( 3p) 0.30370 -0.05730 13 Al 1 pz Ryd( 4p) 0.00366 0.16769 14 Al 1 dxy Ryd( 3d) 0.01569 0.52168 15 Al 1 dxz Ryd( 3d) 0.00941 0.62645 16 Al 1 dyz Ryd( 3d) 0.00913 0.44072 17 Al 1 dx2y2 Ryd( 3d) 0.01461 0.56324 18 Al 1 dz2 Ryd( 3d) 0.00570 0.49780 19 Cl 2 S Val( 3S) 1.88781 -0.75883 20 Cl 2 S Ryd( 4S) 0.00032 8.15772 21 Cl 2 px Val( 3p) 1.92225 -0.34186 22 Cl 2 px Ryd( 4p) 0.00017 0.80247 23 Cl 2 py Val( 3p) 1.73905 -0.37252 24 Cl 2 py Ryd( 4p) 0.00070 0.93474 25 Cl 2 pz Val( 3p) 1.91704 -0.34337 26 Cl 2 pz Ryd( 4p) 0.00023 0.73408 27 Cl 3 S Val( 3S) 1.88781 -0.75883 28 Cl 3 S Ryd( 4S) 0.00032 8.15772 29 Cl 3 px Val( 3p) 1.92225 -0.34186 30 Cl 3 px Ryd( 4p) 0.00017 0.80247 31 Cl 3 py Val( 3p) 1.73906 -0.37252 32 Cl 3 py Ryd( 4p) 0.00070 0.93474 33 Cl 3 pz Val( 3p) 1.91704 -0.34337 34 Cl 3 pz Ryd( 4p) 0.00023 0.73408 35 Al 4 S Cor( 1S) 2.00000 -55.53486 36 Al 4 S Cor( 2S) 1.99951 -4.86922 37 Al 4 S Val( 3S) 0.66188 -0.23566 38 Al 4 S Ryd( 4S) 0.00161 0.22311 39 Al 4 px Cor( 2p) 1.99993 -2.81268 40 Al 4 px Val( 3p) 0.33801 -0.01301 41 Al 4 px Ryd( 4p) 0.00791 0.22598 42 Al 4 py Cor( 2p) 1.99995 -2.81039 43 Al 4 py Val( 3p) 0.34237 0.03695 44 Al 4 py Ryd( 4p) 0.00971 0.24723 45 Al 4 pz Cor( 2p) 1.99992 -2.81454 46 Al 4 pz Val( 3p) 0.30370 -0.05730 47 Al 4 pz Ryd( 4p) 0.00366 0.16769 48 Al 4 dxy Ryd( 3d) 0.01569 0.52168 49 Al 4 dxz Ryd( 3d) 0.00941 0.62645 50 Al 4 dyz Ryd( 3d) 0.00913 0.44072 51 Al 4 dx2y2 Ryd( 3d) 0.01461 0.56324 52 Al 4 dz2 Ryd( 3d) 0.00570 0.49780 53 Cl 5 S Val( 3S) 1.86828 -0.81037 54 Cl 5 S Ryd( 4S) 0.00086 8.85263 55 Cl 5 px Val( 3p) 1.78818 -0.41290 56 Cl 5 px Ryd( 4p) 0.00016 0.83993 57 Cl 5 py Val( 3p) 1.92470 -0.39674 58 Cl 5 py Ryd( 4p) 0.00015 0.76055 59 Cl 5 pz Val( 3p) 1.84924 -0.41645 60 Cl 5 pz Ryd( 4p) 0.00018 1.02747 61 Cl 6 S Val( 3S) 1.86828 -0.81037 62 Cl 6 S Ryd( 4S) 0.00086 8.85263 63 Cl 6 px Val( 3p) 1.78818 -0.41290 64 Cl 6 px Ryd( 4p) 0.00016 0.83993 65 Cl 6 py Val( 3p) 1.92470 -0.39674 66 Cl 6 py Ryd( 4p) 0.00015 0.76055 67 Cl 6 pz Val( 3p) 1.84924 -0.41645 68 Cl 6 pz Ryd( 4p) 0.00018 1.02747 69 Br 7 S Val( 4S) 1.88899 -0.71649 70 Br 7 S Ryd( 5S) 0.00009 18.91600 71 Br 7 px Val( 4p) 1.75333 -0.32919 72 Br 7 px Ryd( 5p) 0.00074 0.59757 73 Br 7 py Val( 4p) 1.81857 -0.32460 74 Br 7 py Ryd( 5p) 0.00063 0.58027 75 Br 7 pz Val( 4p) 1.91523 -0.31746 76 Br 7 pz Ryd( 5p) 0.00038 0.54619 77 Br 8 S Val( 4S) 1.88899 -0.71649 78 Br 8 S Ryd( 5S) 0.00009 18.91601 79 Br 8 px Val( 4p) 1.75333 -0.32919 80 Br 8 px Ryd( 5p) 0.00074 0.59757 81 Br 8 py Val( 4p) 1.81856 -0.32460 82 Br 8 py Ryd( 5p) 0.00063 0.58027 83 Br 8 pz Val( 4p) 1.91523 -0.31746 84 Br 8 pz Ryd( 5p) 0.00038 0.54619 [ 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 1.27729 9.99931 1.64597 0.07743 11.72271 Cl 2 -0.46757 10.00000 7.46615 0.00142 17.46757 Cl 3 -0.46757 10.00000 7.46615 0.00142 17.46757 Al 4 1.27729 9.99931 1.64597 0.07743 11.72271 Cl 5 -0.43176 10.00000 7.43040 0.00136 17.43176 Cl 6 -0.43176 10.00000 7.43040 0.00136 17.43176 Br 7 -0.37796 28.00000 7.37612 0.00185 35.37796 Br 8 -0.37796 28.00000 7.37612 0.00185 35.37796 ======================================================================= * Total * 0.00000 115.99862 47.83728 0.16410 164.00000 Natural Population -------------------------------------------------------- Effective Core 96.00000 Core 19.99862 ( 99.9931% of 20) Valence 47.83728 ( 99.6610% of 48) Natural Minimal Basis 163.83590 ( 99.8999% of 164) Natural Rydberg Basis 0.16410 ( 0.1001% of 164) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.66)3p( 0.98)3d( 0.05)4p( 0.02) Cl 2 [core]3S( 1.89)3p( 5.58) Cl 3 [core]3S( 1.89)3p( 5.58) Al 4 [core]3S( 0.66)3p( 0.98)3d( 0.05)4p( 0.02) Cl 5 [core]3S( 1.87)3p( 5.56) Cl 6 [core]3S( 1.87)3p( 5.56) Br 7 [core]4S( 1.89)4p( 5.49) Br 8 [core]4S( 1.89)4p( 5.49) 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) 1.90 162.87257 1.12743 10 8 0 16 0 4 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 96.00000 Core 19.99861 ( 99.993% of 20) Valence Lewis 46.87395 ( 97.654% of 48) ================== ============================ Total Lewis 162.87257 ( 99.313% of 164) ----------------------------------------------------- Valence non-Lewis 0.93603 ( 0.571% of 164) Rydberg non-Lewis 0.19141 ( 0.117% of 164) ================== ============================ Total non-Lewis 1.12743 ( 0.687% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97276) BD ( 1)Al 1 -Cl 3 ( 17.38%) 0.4169*Al 1 s( 30.05%)p 2.22( 66.84%)d 0.10( 3.10%) 0.0000 -0.0001 0.5480 -0.0136 0.0000 0.1358 0.0019 0.0000 -0.8039 -0.0608 0.0000 0.0000 0.0000 -0.0271 0.0000 0.0000 -0.1571 -0.0750 ( 82.62%) 0.9090*Cl 3 s( 27.46%)p 2.64( 72.54%) 0.5240 0.0084 -0.1012 -0.0004 0.8454 0.0191 0.0000 0.0000 2. (1.96562) BD ( 1)Al 1 -Cl 5 ( 11.81%) 0.3436*Al 1 s( 19.67%)p 3.93( 77.24%)d 0.16( 3.09%) 0.0000 -0.0010 0.4428 0.0259 0.0002 -0.5029 -0.0189 -0.0001 0.2017 0.0039 -0.0002 -0.6906 -0.0395 -0.0579 0.1360 -0.0551 0.0620 0.0461 ( 88.19%) 0.9391*Cl 5 s( 23.14%)p 3.32( 76.86%) 0.4810 0.0073 0.6585 -0.0005 -0.2576 0.0000 0.5183 0.0012 3. (1.96562) BD ( 1)Al 1 -Cl 6 ( 11.81%) 0.3436*Al 1 s( 19.67%)p 3.93( 77.24%)d 0.16( 3.09%) 0.0000 0.0010 -0.4428 -0.0259 -0.0002 0.5029 0.0189 0.0001 -0.2017 -0.0039 -0.0002 -0.6906 -0.0395 0.0579 0.1360 -0.0551 -0.0620 -0.0461 ( 88.19%) 0.9391*Cl 6 s( 23.14%)p 3.32( 76.86%) -0.4810 -0.0073 -0.6585 0.0005 0.2576 0.0000 0.5183 0.0012 4. (1.96561) BD ( 1)Al 1 -Br 7 ( 21.47%) 0.4634*Al 1 s( 30.53%)p 2.19( 66.72%)d 0.09( 2.75%) 0.0000 0.0001 -0.5523 0.0161 -0.0001 -0.6560 -0.0610 0.0000 -0.4801 -0.0511 0.0000 0.0000 0.0000 -0.1486 0.0000 0.0000 -0.0263 0.0685 ( 78.53%) 0.8862*Br 7 s( 21.29%)p 3.70( 78.71%) -0.4614 0.0034 0.6963 0.0194 0.5491 0.0177 0.0000 0.0000 5. (1.97276) BD ( 1)Cl 2 -Al 4 ( 82.62%) 0.9090*Cl 2 s( 27.46%)p 2.64( 72.54%) -0.5240 -0.0084 -0.1012 -0.0004 0.8454 0.0191 0.0000 0.0000 ( 17.38%) 0.4169*Al 4 s( 30.05%)p 2.22( 66.84%)d 0.10( 3.10%) 0.0000 0.0001 -0.5480 0.0136 0.0000 0.1358 0.0019 0.0000 -0.8039 -0.0608 0.0000 0.0000 0.0000 0.0271 0.0000 0.0000 0.1571 0.0750 6. (1.96562) BD ( 1)Al 4 -Cl 5 ( 11.81%) 0.3436*Al 4 s( 19.67%)p 3.93( 77.24%)d 0.16( 3.09%) 0.0000 -0.0010 0.4428 0.0259 -0.0002 0.5029 0.0189 0.0001 -0.2017 -0.0039 -0.0002 -0.6906 -0.0395 -0.0579 -0.1360 0.0551 0.0620 0.0461 ( 88.19%) 0.9391*Cl 5 s( 23.14%)p 3.32( 76.86%) 0.4810 0.0073 -0.6585 0.0005 0.2576 0.0000 0.5183 0.0012 7. (1.96562) BD ( 1)Al 4 -Cl 6 ( 11.81%) 0.3436*Al 4 s( 19.67%)p 3.93( 77.24%)d 0.16( 3.09%) 0.0000 0.0010 -0.4428 -0.0259 0.0002 -0.5029 -0.0189 -0.0001 0.2017 0.0039 -0.0002 -0.6906 -0.0395 0.0579 -0.1360 0.0551 -0.0620 -0.0461 ( 88.19%) 0.9391*Cl 6 s( 23.14%)p 3.32( 76.86%) -0.4810 -0.0073 0.6585 -0.0005 -0.2576 0.0000 0.5183 0.0012 8. (1.96561) BD ( 1)Al 4 -Br 8 ( 21.47%) 0.4634*Al 4 s( 30.53%)p 2.19( 66.72%)d 0.09( 2.75%) 0.0000 -0.0001 0.5523 -0.0161 -0.0001 -0.6560 -0.0610 0.0000 -0.4801 -0.0511 0.0000 0.0000 0.0000 0.1486 0.0000 0.0000 0.0263 -0.0685 ( 78.53%) 0.8862*Br 8 s( 21.29%)p 3.70( 78.71%) 0.4614 -0.0034 0.6963 0.0194 0.5491 0.0177 0.0000 0.0000 9. (2.00000) CR ( 1)Al 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99951) CR ( 2)Al 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0010 0.0000 0.0000 -0.0009 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0001 0.0001 11. (1.99993) CR ( 3)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 -1.0000 -0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99995) CR ( 4)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99991) CR ( 5)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 14. (2.00000) CR ( 1)Al 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99951) CR ( 2)Al 4 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0010 0.0000 0.0000 0.0009 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0001 0.0001 16. (1.99993) CR ( 3)Al 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 1.0000 0.0002 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99995) CR ( 4)Al 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99991) CR ( 5)Al 4 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. (1.97982) LP ( 1)Cl 2 s( 72.52%)p 0.38( 27.48%) 0.8516 -0.0046 -0.0458 -0.0001 0.5222 0.0034 0.0000 0.0000 20. (1.92512) LP ( 2)Cl 2 s( 0.02%)p99.99( 99.98%) 0.0141 -0.0006 -0.9938 0.0068 -0.1103 0.0009 0.0000 0.0000 21. (1.91718) LP ( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0087 22. (1.97982) LP ( 1)Cl 3 s( 72.52%)p 0.38( 27.48%) 0.8516 -0.0046 0.0458 0.0001 -0.5222 -0.0034 0.0000 0.0000 23. (1.92512) LP ( 2)Cl 3 s( 0.02%)p99.99( 99.98%) 0.0141 -0.0006 0.9938 -0.0068 0.1103 -0.0009 0.0000 0.0000 24. (1.91718) LP ( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0087 25. (1.97893) LP ( 1)Cl 5 s( 53.74%)p 0.86( 46.26%) 0.7330 -0.0100 0.0000 0.0000 0.0000 0.0000 -0.6801 0.0006 26. (1.94938) LP ( 2)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.3643 0.0004 0.9313 0.0009 0.0000 0.0000 27. (1.97893) LP ( 1)Cl 6 s( 53.74%)p 0.86( 46.26%) 0.7330 -0.0100 0.0000 0.0000 0.0000 0.0000 0.6801 -0.0006 28. (1.94938) LP ( 2)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.3643 0.0004 0.9313 0.0009 0.0000 0.0000 29. (1.97805) LP ( 1)Br 7 s( 78.66%)p 0.27( 21.34%) 0.8869 0.0016 0.3479 0.0021 0.3040 0.0018 0.0000 0.0000 30. (1.92341) LP ( 2)Br 7 s( 0.04%)p99.99( 99.96%) 0.0206 0.0000 0.6275 -0.0058 -0.7783 0.0071 0.0001 0.0000 31. (1.91547) LP ( 3)Br 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0112 32. (1.97805) LP ( 1)Br 8 s( 78.66%)p 0.27( 21.34%) 0.8869 0.0016 -0.3479 -0.0021 -0.3039 -0.0018 0.0000 0.0000 33. (1.92341) LP ( 2)Br 8 s( 0.04%)p99.99( 99.96%) 0.0206 0.0000 -0.6275 0.0058 0.7783 -0.0071 0.0000 0.0000 34. (1.91547) LP ( 3)Br 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0112 35. (0.02713) RY*( 1)Al 1 s( 0.63%)p46.10( 28.85%)d99.99( 70.52%) 0.0000 0.0000 0.0374 0.0697 0.0000 0.2021 -0.4894 0.0000 -0.0057 -0.0903 0.0000 0.0000 0.0000 -0.7139 0.0000 0.0000 0.3543 0.2648 36. (0.02345) RY*( 2)Al 1 s( 0.02%)p99.99( 37.05%)d99.99( 62.94%) 0.0000 0.0000 0.0122 -0.0018 0.0000 0.0028 0.1113 0.0000 -0.1978 0.5647 0.0000 0.0000 0.0000 0.2654 0.0000 0.0000 0.7382 0.1182 37. (0.02125) RY*( 3)Al 1 s( 0.00%)p 1.00( 18.95%)d 4.28( 81.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2129 -0.3796 0.0000 0.8224 -0.3664 0.0000 0.0000 38. (0.00897) RY*( 4)Al 1 s( 0.00%)p 1.00( 0.24%)d99.99( 99.76%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0084 0.0486 0.0000 0.4233 0.9047 0.0000 0.0000 39. (0.00463) RY*( 5)Al 1 s( 1.46%)p38.25( 55.83%)d29.27( 42.71%) 0.0000 0.0000 0.0066 0.1206 0.0000 -0.0090 -0.3699 0.0000 -0.0447 -0.6476 0.0000 0.0000 0.0000 0.5541 0.0000 0.0000 0.3183 0.1369 40. (0.00405) RY*( 6)Al 1 s( 12.97%)p 2.69( 34.95%)d 4.02( 52.08%) 0.0000 0.0000 0.0146 0.3598 0.0000 0.0163 -0.4167 0.0000 0.0011 0.4191 0.0000 0.0000 0.0000 0.2524 0.0000 0.0000 -0.4310 0.5209 41. (0.00200) RY*( 7)Al 1 s( 3.37%)p10.68( 36.00%)d17.98( 60.63%) 0.0000 0.0000 -0.0220 0.1823 0.0000 -0.0561 -0.5471 0.0000 0.0217 0.2387 0.0000 0.0000 0.0000 0.0620 0.0000 0.0000 0.0088 -0.7761 42. (0.00190) RY*( 8)Al 1 s( 0.00%)p 1.00( 85.12%)d 0.17( 14.88%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0281 0.9222 0.0000 0.3279 -0.2032 0.0000 0.0000 43. (0.00071) RY*( 9)Al 1 s( 81.62%)p 0.18( 14.98%)d 0.04( 3.40%) 0.0000 0.0000 -0.0124 0.9034 0.0000 0.0331 0.3660 0.0000 -0.0139 -0.1207 0.0000 0.0000 0.0000 -0.1258 0.0000 0.0000 0.0961 -0.0943 44. (0.00021) RY*( 1)Cl 2 s( 64.42%)p 0.55( 35.58%) 0.0038 0.8026 0.0000 -0.0653 -0.0030 0.5929 0.0000 0.0000 45. (0.00009) RY*( 2)Cl 2 s( 0.00%)p 1.00(100.00%) 46. (0.00008) RY*( 3)Cl 2 s( 0.46%)p99.99( 99.54%) 47. (0.00002) RY*( 4)Cl 2 s( 35.12%)p 1.85( 64.88%) 48. (0.00021) RY*( 1)Cl 3 s( 64.42%)p 0.55( 35.58%) 0.0038 0.8026 0.0000 0.0653 0.0030 -0.5929 0.0000 0.0000 49. (0.00009) RY*( 2)Cl 3 s( 0.00%)p 1.00(100.00%) 50. (0.00008) RY*( 3)Cl 3 s( 0.46%)p99.99( 99.54%) 51. (0.00002) RY*( 4)Cl 3 s( 35.12%)p 1.85( 64.88%) 52. (0.02713) RY*( 1)Al 4 s( 0.63%)p46.10( 28.85%)d99.99( 70.52%) 0.0000 0.0000 0.0374 0.0697 0.0000 -0.2021 0.4894 0.0000 0.0057 0.0903 0.0000 0.0000 0.0000 -0.7139 0.0000 0.0000 0.3543 0.2648 53. (0.02345) RY*( 2)Al 4 s( 0.02%)p99.99( 37.05%)d99.99( 62.94%) 0.0000 0.0000 0.0122 -0.0018 0.0000 -0.0028 -0.1113 0.0000 0.1978 -0.5647 0.0000 0.0000 0.0000 0.2654 0.0000 0.0000 0.7382 0.1182 54. (0.02125) RY*( 3)Al 4 s( 0.00%)p 1.00( 18.95%)d 4.28( 81.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2129 0.3796 0.0000 0.8224 -0.3664 0.0000 0.0000 55. (0.00897) RY*( 4)Al 4 s( 0.00%)p 1.00( 0.24%)d99.99( 99.76%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0084 -0.0486 0.0000 0.4233 0.9047 0.0000 0.0000 56. (0.00463) RY*( 5)Al 4 s( 1.46%)p38.25( 55.83%)d29.27( 42.71%) 0.0000 0.0000 0.0066 0.1206 0.0000 0.0090 0.3698 0.0000 0.0447 0.6476 0.0000 0.0000 0.0000 0.5541 0.0000 0.0000 0.3183 0.1369 57. (0.00405) RY*( 6)Al 4 s( 12.97%)p 2.69( 34.95%)d 4.02( 52.08%) 0.0000 0.0000 0.0146 0.3598 0.0000 -0.0163 0.4167 0.0000 -0.0011 -0.4190 0.0000 0.0000 0.0000 0.2524 0.0000 0.0000 -0.4310 0.5209 58. (0.00200) RY*( 7)Al 4 s( 3.37%)p10.68( 36.00%)d17.98( 60.63%) 0.0000 0.0000 -0.0220 0.1823 0.0000 0.0561 0.5471 0.0000 -0.0217 -0.2387 0.0000 0.0000 0.0001 0.0620 0.0000 0.0000 0.0088 -0.7761 59. (0.00190) RY*( 8)Al 4 s( 0.00%)p 1.00( 85.12%)d 0.17( 14.88%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0281 0.9222 0.0000 -0.3279 0.2032 0.0000 0.0000 60. (0.00071) RY*( 9)Al 4 s( 81.62%)p 0.18( 14.98%)d 0.04( 3.40%) 0.0000 0.0000 -0.0124 0.9034 0.0000 -0.0331 -0.3660 0.0000 0.0139 0.1207 0.0000 0.0000 0.0000 -0.1258 0.0000 0.0000 0.0961 -0.0943 61. (0.00057) RY*( 1)Cl 5 s( 69.80%)p 0.43( 30.20%) 0.0011 0.8355 0.0000 0.0000 0.0000 0.0000 -0.0116 -0.5494 62. (0.00018) RY*( 2)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.7544 -0.0010 0.6564 0.0000 0.0000 63. (0.00013) RY*( 3)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0006 -0.6564 -0.0002 0.7544 0.0000 0.0000 64. (0.00002) RY*( 4)Cl 5 s( 30.18%)p 2.31( 69.82%) 65. (0.00057) RY*( 1)Cl 6 s( 69.80%)p 0.43( 30.20%) 0.0011 0.8355 0.0000 0.0000 0.0000 0.0000 0.0116 0.5494 66. (0.00018) RY*( 2)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.7544 -0.0010 0.6564 0.0000 0.0000 67. (0.00013) RY*( 3)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0006 -0.6564 -0.0002 0.7544 0.0000 0.0000 68. (0.00002) RY*( 4)Cl 6 s( 30.18%)p 2.31( 69.82%) 69. (0.00014) RY*( 1)Br 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0112 0.9999 70. (0.00008) RY*( 2)Br 7 s( 56.48%)p 0.77( 43.52%) 71. (0.00006) RY*( 3)Br 7 s( 16.84%)p 4.94( 83.16%) 72. (0.00003) RY*( 4)Br 7 s( 26.68%)p 2.75( 73.32%) 73. (0.00014) RY*( 1)Br 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0112 0.9999 74. (0.00008) RY*( 2)Br 8 s( 56.48%)p 0.77( 43.52%) 75. (0.00006) RY*( 3)Br 8 s( 16.85%)p 4.94( 83.15%) 76. (0.00003) RY*( 4)Br 8 s( 26.68%)p 2.75( 73.32%) 77. (0.08712) BD*( 1)Al 1 -Cl 3 ( 82.62%) 0.9090*Al 1 s( 30.05%)p 2.22( 66.84%)d 0.10( 3.10%) 0.0000 -0.0001 0.5480 -0.0136 0.0000 0.1358 0.0019 0.0000 -0.8039 -0.0608 0.0000 0.0000 0.0000 -0.0271 0.0000 0.0000 -0.1571 -0.0750 ( 17.38%) -0.4169*Cl 3 s( 27.46%)p 2.64( 72.54%) 0.5240 0.0084 -0.1012 -0.0004 0.8454 0.0191 0.0000 0.0000 78. (0.15043) BD*( 1)Al 1 -Cl 5 ( 88.19%) 0.9391*Al 1 s( 19.67%)p 3.93( 77.24%)d 0.16( 3.09%) 0.0000 -0.0010 0.4428 0.0259 0.0002 -0.5029 -0.0189 -0.0001 0.2017 0.0039 -0.0002 -0.6906 -0.0395 -0.0579 0.1360 -0.0551 0.0620 0.0461 ( 11.81%) -0.3436*Cl 5 s( 23.14%)p 3.32( 76.86%) 0.4810 0.0073 0.6585 -0.0005 -0.2576 0.0000 0.5183 0.0012 79. (0.15043) BD*( 1)Al 1 -Cl 6 ( 88.19%) 0.9391*Al 1 s( 19.67%)p 3.93( 77.24%)d 0.16( 3.09%) 0.0000 0.0010 -0.4428 -0.0259 -0.0002 0.5029 0.0189 0.0001 -0.2017 -0.0039 -0.0002 -0.6906 -0.0395 0.0579 0.1360 -0.0551 -0.0620 -0.0461 ( 11.81%) -0.3436*Cl 6 s( 23.14%)p 3.32( 76.86%) -0.4810 -0.0073 -0.6585 0.0005 0.2576 0.0000 0.5183 0.0012 80. (0.08003) BD*( 1)Al 1 -Br 7 ( 78.53%) 0.8862*Al 1 s( 30.53%)p 2.19( 66.72%)d 0.09( 2.75%) 0.0000 0.0001 -0.5523 0.0161 -0.0001 -0.6560 -0.0610 0.0000 -0.4801 -0.0511 0.0000 0.0000 0.0000 -0.1486 0.0000 0.0000 -0.0263 0.0685 ( 21.47%) -0.4634*Br 7 s( 21.29%)p 3.70( 78.71%) -0.4614 0.0034 0.6963 0.0194 0.5491 0.0177 0.0000 0.0000 81. (0.08712) BD*( 1)Cl 2 -Al 4 ( 17.38%) 0.4169*Cl 2 s( 27.46%)p 2.64( 72.54%) 0.5240 0.0084 0.1012 0.0004 -0.8454 -0.0191 0.0000 0.0000 ( 82.62%) -0.9090*Al 4 s( 30.05%)p 2.22( 66.84%)d 0.10( 3.10%) 0.0000 -0.0001 0.5480 -0.0136 0.0000 -0.1358 -0.0019 0.0000 0.8039 0.0608 0.0000 0.0000 0.0000 -0.0271 0.0000 0.0000 -0.1571 -0.0750 82. (0.15043) BD*( 1)Al 4 -Cl 5 ( 88.19%) 0.9391*Al 4 s( 19.67%)p 3.93( 77.24%)d 0.16( 3.09%) 0.0000 -0.0010 0.4428 0.0259 -0.0002 0.5029 0.0189 0.0001 -0.2017 -0.0039 -0.0002 -0.6906 -0.0395 -0.0579 -0.1360 0.0551 0.0620 0.0461 ( 11.81%) -0.3436*Cl 5 s( 23.14%)p 3.32( 76.86%) 0.4810 0.0073 -0.6585 0.0005 0.2576 0.0000 0.5183 0.0012 83. (0.15043) BD*( 1)Al 4 -Cl 6 ( 88.19%) 0.9391*Al 4 s( 19.67%)p 3.93( 77.24%)d 0.16( 3.09%) 0.0000 0.0010 -0.4428 -0.0259 0.0002 -0.5029 -0.0189 -0.0001 0.2017 0.0039 -0.0002 -0.6906 -0.0395 0.0579 -0.1360 0.0551 -0.0620 -0.0461 ( 11.81%) -0.3436*Cl 6 s( 23.14%)p 3.32( 76.86%) -0.4810 -0.0073 0.6585 -0.0005 -0.2576 0.0000 0.5183 0.0012 84. (0.08003) BD*( 1)Al 4 -Br 8 ( 78.53%) 0.8862*Al 4 s( 30.53%)p 2.19( 66.72%)d 0.09( 2.75%) 0.0000 -0.0001 0.5523 -0.0161 -0.0001 -0.6560 -0.0610 0.0000 -0.4801 -0.0511 0.0000 0.0000 0.0000 0.1486 0.0000 0.0000 0.0263 -0.0685 ( 21.47%) -0.4634*Br 8 s( 21.29%)p 3.70( 78.71%) 0.4614 -0.0034 0.6963 0.0194 0.5491 0.0177 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Al 1 -Cl 3 90.0 276.3 90.0 279.0 2.7 -- -- -- 2. BD ( 1)Al 1 -Cl 5 134.1 158.6 142.5 158.5 8.4 53.7 338.6 7.8 3. BD ( 1)Al 1 -Cl 6 45.9 158.6 37.5 158.5 8.4 126.3 338.6 7.8 4. BD ( 1)Al 1 -Br 7 90.0 38.9 90.0 36.5 2.4 -- -- -- 5. BD ( 1)Cl 2 -Al 4 90.0 276.3 -- -- -- 90.0 99.0 2.7 6. BD ( 1)Al 4 -Cl 5 134.1 338.6 142.5 338.5 8.4 53.7 158.6 7.8 7. BD ( 1)Al 4 -Cl 6 45.9 338.6 37.5 338.5 8.4 126.3 158.6 7.8 8. BD ( 1)Al 4 -Br 8 90.0 218.9 90.0 216.5 2.4 -- -- -- 19. LP ( 1)Cl 2 -- -- 90.0 95.0 -- -- -- -- 20. LP ( 2)Cl 2 -- -- 90.0 186.3 -- -- -- -- 21. LP ( 3)Cl 2 -- -- 0.0 0.0 -- -- -- -- 22. LP ( 1)Cl 3 -- -- 90.0 275.0 -- -- -- -- 23. LP ( 2)Cl 3 -- -- 90.0 6.3 -- -- -- -- 24. LP ( 3)Cl 3 -- -- 0.0 0.0 -- -- -- -- 25. LP ( 1)Cl 5 -- -- 180.0 0.0 -- -- -- -- 26. LP ( 2)Cl 5 -- -- 90.0 68.6 -- -- -- -- 27. LP ( 1)Cl 6 -- -- 0.0 0.0 -- -- -- -- 28. LP ( 2)Cl 6 -- -- 90.0 68.6 -- -- -- -- 30. LP ( 2)Br 7 -- -- 90.0 308.9 -- -- -- -- 31. LP ( 3)Br 7 -- -- 0.0 0.0 -- -- -- -- 33. LP ( 2)Br 8 -- -- 90.0 128.9 -- -- -- -- 34. LP ( 3)Br 8 -- -- 0.0 0.0 -- -- -- -- 78. BD*( 1)Al 1 -Cl 5 134.1 158.6 142.5 158.5 8.4 53.7 338.6 7.8 79. BD*( 1)Al 1 -Cl 6 45.9 158.6 37.5 158.5 8.4 126.3 338.6 7.8 82. BD*( 1)Al 4 -Cl 5 134.1 338.6 142.5 338.5 8.4 53.7 158.6 7.8 83. BD*( 1)Al 4 -Cl 6 45.9 338.6 37.5 338.5 8.4 126.3 158.6 7.8 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Al 1 -Cl 3 / 78. BD*( 1)Al 1 -Cl 5 2.65 0.63 0.038 1. BD ( 1)Al 1 -Cl 3 / 79. BD*( 1)Al 1 -Cl 6 2.65 0.63 0.038 1. BD ( 1)Al 1 -Cl 3 / 80. BD*( 1)Al 1 -Br 7 1.53 0.71 0.030 2. BD ( 1)Al 1 -Cl 5 / 52. RY*( 1)Al 4 0.53 1.11 0.022 2. BD ( 1)Al 1 -Cl 5 / 57. RY*( 6)Al 4 0.57 0.91 0.021 2. BD ( 1)Al 1 -Cl 5 / 77. BD*( 1)Al 1 -Cl 3 1.70 0.71 0.031 2. BD ( 1)Al 1 -Cl 5 / 79. BD*( 1)Al 1 -Cl 6 3.35 0.60 0.041 2. BD ( 1)Al 1 -Cl 5 / 80. BD*( 1)Al 1 -Br 7 1.39 0.69 0.028 2. BD ( 1)Al 1 -Cl 5 / 81. BD*( 1)Cl 2 -Al 4 0.58 0.71 0.018 2. BD ( 1)Al 1 -Cl 5 / 82. BD*( 1)Al 4 -Cl 5 0.68 0.60 0.019 2. BD ( 1)Al 1 -Cl 5 / 83. BD*( 1)Al 4 -Cl 6 2.32 0.60 0.034 2. BD ( 1)Al 1 -Cl 5 / 84. BD*( 1)Al 4 -Br 8 0.65 0.69 0.019 3. BD ( 1)Al 1 -Cl 6 / 52. RY*( 1)Al 4 0.53 1.11 0.022 3. BD ( 1)Al 1 -Cl 6 / 57. RY*( 6)Al 4 0.57 0.91 0.021 3. BD ( 1)Al 1 -Cl 6 / 77. BD*( 1)Al 1 -Cl 3 1.70 0.71 0.031 3. BD ( 1)Al 1 -Cl 6 / 78. BD*( 1)Al 1 -Cl 5 3.35 0.60 0.041 3. BD ( 1)Al 1 -Cl 6 / 80. BD*( 1)Al 1 -Br 7 1.39 0.69 0.028 3. BD ( 1)Al 1 -Cl 6 / 81. BD*( 1)Cl 2 -Al 4 0.58 0.71 0.018 3. BD ( 1)Al 1 -Cl 6 / 82. BD*( 1)Al 4 -Cl 5 2.32 0.60 0.034 3. BD ( 1)Al 1 -Cl 6 / 83. BD*( 1)Al 4 -Cl 6 0.68 0.60 0.019 3. BD ( 1)Al 1 -Cl 6 / 84. BD*( 1)Al 4 -Br 8 0.65 0.69 0.019 4. BD ( 1)Al 1 -Br 7 / 77. BD*( 1)Al 1 -Cl 3 2.30 0.67 0.036 4. BD ( 1)Al 1 -Br 7 / 78. BD*( 1)Al 1 -Cl 5 2.97 0.56 0.038 4. BD ( 1)Al 1 -Br 7 / 79. BD*( 1)Al 1 -Cl 6 2.97 0.56 0.038 5. BD ( 1)Cl 2 -Al 4 / 82. BD*( 1)Al 4 -Cl 5 2.65 0.63 0.038 5. BD ( 1)Cl 2 -Al 4 / 83. BD*( 1)Al 4 -Cl 6 2.65 0.63 0.038 5. BD ( 1)Cl 2 -Al 4 / 84. BD*( 1)Al 4 -Br 8 1.53 0.71 0.030 6. BD ( 1)Al 4 -Cl 5 / 35. RY*( 1)Al 1 0.53 1.11 0.022 6. BD ( 1)Al 4 -Cl 5 / 40. RY*( 6)Al 1 0.57 0.91 0.021 6. BD ( 1)Al 4 -Cl 5 / 77. BD*( 1)Al 1 -Cl 3 0.58 0.71 0.018 6. BD ( 1)Al 4 -Cl 5 / 78. BD*( 1)Al 1 -Cl 5 0.68 0.60 0.019 6. BD ( 1)Al 4 -Cl 5 / 79. BD*( 1)Al 1 -Cl 6 2.32 0.60 0.034 6. BD ( 1)Al 4 -Cl 5 / 80. BD*( 1)Al 1 -Br 7 0.65 0.69 0.019 6. BD ( 1)Al 4 -Cl 5 / 81. BD*( 1)Cl 2 -Al 4 1.70 0.71 0.031 6. BD ( 1)Al 4 -Cl 5 / 83. BD*( 1)Al 4 -Cl 6 3.35 0.60 0.041 6. BD ( 1)Al 4 -Cl 5 / 84. BD*( 1)Al 4 -Br 8 1.39 0.69 0.028 7. BD ( 1)Al 4 -Cl 6 / 35. RY*( 1)Al 1 0.53 1.11 0.022 7. BD ( 1)Al 4 -Cl 6 / 40. RY*( 6)Al 1 0.57 0.91 0.021 7. BD ( 1)Al 4 -Cl 6 / 77. BD*( 1)Al 1 -Cl 3 0.58 0.71 0.018 7. BD ( 1)Al 4 -Cl 6 / 78. BD*( 1)Al 1 -Cl 5 2.32 0.60 0.034 7. BD ( 1)Al 4 -Cl 6 / 79. BD*( 1)Al 1 -Cl 6 0.68 0.60 0.019 7. BD ( 1)Al 4 -Cl 6 / 80. BD*( 1)Al 1 -Br 7 0.65 0.69 0.019 7. BD ( 1)Al 4 -Cl 6 / 81. BD*( 1)Cl 2 -Al 4 1.70 0.71 0.031 7. BD ( 1)Al 4 -Cl 6 / 82. BD*( 1)Al 4 -Cl 5 3.35 0.60 0.041 7. BD ( 1)Al 4 -Cl 6 / 84. BD*( 1)Al 4 -Br 8 1.39 0.69 0.028 8. BD ( 1)Al 4 -Br 8 / 81. BD*( 1)Cl 2 -Al 4 2.30 0.67 0.036 8. BD ( 1)Al 4 -Br 8 / 82. BD*( 1)Al 4 -Cl 5 2.97 0.56 0.038 8. BD ( 1)Al 4 -Br 8 / 83. BD*( 1)Al 4 -Cl 6 2.97 0.56 0.038 10. CR ( 2)Al 1 / 82. BD*( 1)Al 4 -Cl 5 0.85 4.87 0.060 10. CR ( 2)Al 1 / 83. BD*( 1)Al 4 -Cl 6 0.85 4.87 0.060 15. CR ( 2)Al 4 / 78. BD*( 1)Al 1 -Cl 5 0.85 4.87 0.060 15. CR ( 2)Al 4 / 79. BD*( 1)Al 1 -Cl 6 0.85 4.87 0.060 19. LP ( 1)Cl 2 / 44. RY*( 1)Cl 2 0.82 7.53 0.070 19. LP ( 1)Cl 2 / 47. RY*( 4)Cl 2 0.60 2.84 0.037 19. LP ( 1)Cl 2 / 53. RY*( 2)Al 4 2.59 1.17 0.049 19. LP ( 1)Cl 2 / 57. RY*( 6)Al 4 0.58 0.95 0.021 19. LP ( 1)Cl 2 / 84. BD*( 1)Al 4 -Br 8 1.23 0.72 0.027 20. LP ( 2)Cl 2 / 52. RY*( 1)Al 4 4.25 0.85 0.054 20. LP ( 2)Cl 2 / 74. RY*( 2)Br 8 0.77 11.55 0.086 20. LP ( 2)Cl 2 / 75. RY*( 3)Br 8 0.61 4.68 0.049 20. LP ( 2)Cl 2 / 76. RY*( 4)Br 8 0.57 4.88 0.048 20. LP ( 2)Cl 2 / 82. BD*( 1)Al 4 -Cl 5 3.82 0.34 0.033 20. LP ( 2)Cl 2 / 83. BD*( 1)Al 4 -Cl 6 3.82 0.34 0.033 20. LP ( 2)Cl 2 / 84. BD*( 1)Al 4 -Br 8 7.32 0.43 0.050 21. LP ( 3)Cl 2 / 54. RY*( 3)Al 4 1.87 0.95 0.038 21. LP ( 3)Cl 2 / 55. RY*( 4)Al 4 1.71 0.75 0.033 21. LP ( 3)Cl 2 / 82. BD*( 1)Al 4 -Cl 5 6.88 0.35 0.044 21. LP ( 3)Cl 2 / 83. BD*( 1)Al 4 -Cl 6 6.88 0.35 0.044 22. LP ( 1)Cl 3 / 36. RY*( 2)Al 1 2.59 1.17 0.049 22. LP ( 1)Cl 3 / 40. RY*( 6)Al 1 0.58 0.95 0.021 22. LP ( 1)Cl 3 / 48. RY*( 1)Cl 3 0.82 7.53 0.070 22. LP ( 1)Cl 3 / 51. RY*( 4)Cl 3 0.60 2.84 0.037 22. LP ( 1)Cl 3 / 80. BD*( 1)Al 1 -Br 7 1.23 0.72 0.027 23. LP ( 2)Cl 3 / 35. RY*( 1)Al 1 4.25 0.85 0.054 23. LP ( 2)Cl 3 / 70. RY*( 2)Br 7 0.77 11.55 0.086 23. LP ( 2)Cl 3 / 71. RY*( 3)Br 7 0.61 4.68 0.049 23. LP ( 2)Cl 3 / 72. RY*( 4)Br 7 0.57 4.88 0.048 23. LP ( 2)Cl 3 / 78. BD*( 1)Al 1 -Cl 5 3.82 0.34 0.033 23. LP ( 2)Cl 3 / 79. BD*( 1)Al 1 -Cl 6 3.82 0.34 0.033 23. LP ( 2)Cl 3 / 80. BD*( 1)Al 1 -Br 7 7.32 0.43 0.050 24. LP ( 3)Cl 3 / 37. RY*( 3)Al 1 1.87 0.95 0.038 24. LP ( 3)Cl 3 / 38. RY*( 4)Al 1 1.71 0.75 0.033 24. LP ( 3)Cl 3 / 78. BD*( 1)Al 1 -Cl 5 6.88 0.35 0.044 24. LP ( 3)Cl 3 / 79. BD*( 1)Al 1 -Cl 6 6.88 0.35 0.044 25. LP ( 1)Cl 5 / 37. RY*( 3)Al 1 1.02 1.21 0.031 25. LP ( 1)Cl 5 / 54. RY*( 3)Al 4 1.02 1.21 0.031 25. LP ( 1)Cl 5 / 61. RY*( 1)Cl 5 0.78 8.52 0.073 26. LP ( 2)Cl 5 / 36. RY*( 2)Al 1 0.95 0.93 0.027 26. LP ( 2)Cl 5 / 44. RY*( 1)Cl 2 0.56 7.29 0.058 26. LP ( 2)Cl 5 / 48. RY*( 1)Cl 3 0.56 7.29 0.058 26. LP ( 2)Cl 5 / 53. RY*( 2)Al 4 0.95 0.93 0.027 26. LP ( 2)Cl 5 / 77. BD*( 1)Al 1 -Cl 3 3.57 0.51 0.038 26. LP ( 2)Cl 5 / 80. BD*( 1)Al 1 -Br 7 3.23 0.48 0.035 26. LP ( 2)Cl 5 / 81. BD*( 1)Cl 2 -Al 4 3.57 0.51 0.038 26. LP ( 2)Cl 5 / 84. BD*( 1)Al 4 -Br 8 3.23 0.48 0.035 27. LP ( 1)Cl 6 / 37. RY*( 3)Al 1 1.02 1.21 0.031 27. LP ( 1)Cl 6 / 54. RY*( 3)Al 4 1.02 1.21 0.031 27. LP ( 1)Cl 6 / 65. RY*( 1)Cl 6 0.78 8.52 0.073 28. LP ( 2)Cl 6 / 36. RY*( 2)Al 1 0.95 0.93 0.027 28. LP ( 2)Cl 6 / 44. RY*( 1)Cl 2 0.56 7.29 0.058 28. LP ( 2)Cl 6 / 48. RY*( 1)Cl 3 0.56 7.29 0.058 28. LP ( 2)Cl 6 / 53. RY*( 2)Al 4 0.95 0.93 0.027 28. LP ( 2)Cl 6 / 77. BD*( 1)Al 1 -Cl 3 3.57 0.51 0.038 28. LP ( 2)Cl 6 / 80. BD*( 1)Al 1 -Br 7 3.23 0.48 0.035 28. LP ( 2)Cl 6 / 81. BD*( 1)Cl 2 -Al 4 3.57 0.51 0.038 28. LP ( 2)Cl 6 / 84. BD*( 1)Al 4 -Br 8 3.23 0.48 0.035 29. LP ( 1)Br 7 / 35. RY*( 1)Al 1 1.91 1.14 0.042 29. LP ( 1)Br 7 / 36. RY*( 2)Al 1 1.48 1.17 0.037 29. LP ( 1)Br 7 / 39. RY*( 5)Al 1 0.88 0.94 0.026 29. LP ( 1)Br 7 / 70. RY*( 2)Br 7 1.20 11.84 0.107 29. LP ( 1)Br 7 / 71. RY*( 3)Br 7 1.03 4.98 0.064 29. LP ( 1)Br 7 / 72. RY*( 4)Br 7 1.08 5.18 0.067 29. LP ( 1)Br 7 / 77. BD*( 1)Al 1 -Cl 3 1.18 0.74 0.027 29. LP ( 1)Br 7 / 80. BD*( 1)Al 1 -Br 7 0.54 0.72 0.018 30. LP ( 2)Br 7 / 35. RY*( 1)Al 1 1.48 0.83 0.032 30. LP ( 2)Br 7 / 36. RY*( 2)Al 1 2.38 0.85 0.041 30. LP ( 2)Br 7 / 48. RY*( 1)Cl 3 0.88 7.21 0.072 30. LP ( 2)Br 7 / 51. RY*( 4)Cl 3 0.64 2.52 0.037 30. LP ( 2)Br 7 / 77. BD*( 1)Al 1 -Cl 3 7.35 0.43 0.050 30. LP ( 2)Br 7 / 78. BD*( 1)Al 1 -Cl 5 3.50 0.32 0.030 30. LP ( 2)Br 7 / 79. BD*( 1)Al 1 -Cl 6 3.50 0.32 0.030 31. LP ( 3)Br 7 / 37. RY*( 3)Al 1 1.46 0.93 0.033 31. LP ( 3)Br 7 / 38. RY*( 4)Al 1 1.72 0.72 0.032 31. LP ( 3)Br 7 / 78. BD*( 1)Al 1 -Cl 5 6.52 0.32 0.041 31. LP ( 3)Br 7 / 79. BD*( 1)Al 1 -Cl 6 6.52 0.32 0.041 32. LP ( 1)Br 8 / 52. RY*( 1)Al 4 1.91 1.14 0.042 32. LP ( 1)Br 8 / 53. RY*( 2)Al 4 1.48 1.17 0.037 32. LP ( 1)Br 8 / 56. RY*( 5)Al 4 0.88 0.94 0.026 32. LP ( 1)Br 8 / 74. RY*( 2)Br 8 1.20 11.84 0.107 32. LP ( 1)Br 8 / 75. RY*( 3)Br 8 1.03 4.98 0.064 32. LP ( 1)Br 8 / 76. RY*( 4)Br 8 1.08 5.18 0.067 32. LP ( 1)Br 8 / 81. BD*( 1)Cl 2 -Al 4 1.18 0.74 0.027 32. LP ( 1)Br 8 / 84. BD*( 1)Al 4 -Br 8 0.54 0.72 0.018 33. LP ( 2)Br 8 / 44. RY*( 1)Cl 2 0.88 7.21 0.072 33. LP ( 2)Br 8 / 47. RY*( 4)Cl 2 0.64 2.52 0.037 33. LP ( 2)Br 8 / 52. RY*( 1)Al 4 1.48 0.83 0.032 33. LP ( 2)Br 8 / 53. RY*( 2)Al 4 2.38 0.85 0.041 33. LP ( 2)Br 8 / 81. BD*( 1)Cl 2 -Al 4 7.35 0.43 0.050 33. LP ( 2)Br 8 / 82. BD*( 1)Al 4 -Cl 5 3.50 0.32 0.030 33. LP ( 2)Br 8 / 83. BD*( 1)Al 4 -Cl 6 3.50 0.32 0.030 34. LP ( 3)Br 8 / 54. RY*( 3)Al 4 1.46 0.93 0.033 34. LP ( 3)Br 8 / 55. RY*( 4)Al 4 1.72 0.72 0.032 34. LP ( 3)Br 8 / 82. BD*( 1)Al 4 -Cl 5 6.52 0.32 0.041 34. LP ( 3)Br 8 / 83. BD*( 1)Al 4 -Cl 6 6.52 0.32 0.041 78. BD*( 1)Al 1 -Cl 5 / 37. RY*( 3)Al 1 1.18 0.61 0.082 78. BD*( 1)Al 1 -Cl 5 / 61. RY*( 1)Cl 5 0.82 7.92 0.262 78. BD*( 1)Al 1 -Cl 5 / 77. BD*( 1)Al 1 -Cl 3 1.55 0.11 0.034 78. BD*( 1)Al 1 -Cl 5 / 80. BD*( 1)Al 1 -Br 7 2.61 0.08 0.039 79. BD*( 1)Al 1 -Cl 6 / 37. RY*( 3)Al 1 1.18 0.61 0.082 79. BD*( 1)Al 1 -Cl 6 / 65. RY*( 1)Cl 6 0.82 7.92 0.262 79. BD*( 1)Al 1 -Cl 6 / 77. BD*( 1)Al 1 -Cl 3 1.55 0.11 0.034 79. BD*( 1)Al 1 -Cl 6 / 80. BD*( 1)Al 1 -Br 7 2.61 0.08 0.039 82. BD*( 1)Al 4 -Cl 5 / 54. RY*( 3)Al 4 1.18 0.61 0.082 82. BD*( 1)Al 4 -Cl 5 / 61. RY*( 1)Cl 5 0.82 7.92 0.262 82. BD*( 1)Al 4 -Cl 5 / 81. BD*( 1)Cl 2 -Al 4 1.55 0.11 0.034 82. BD*( 1)Al 4 -Cl 5 / 84. BD*( 1)Al 4 -Br 8 2.61 0.08 0.039 83. BD*( 1)Al 4 -Cl 6 / 54. RY*( 3)Al 4 1.18 0.61 0.082 83. BD*( 1)Al 4 -Cl 6 / 65. RY*( 1)Cl 6 0.82 7.92 0.262 83. BD*( 1)Al 4 -Cl 6 / 81. BD*( 1)Cl 2 -Al 4 1.55 0.11 0.034 83. BD*( 1)Al 4 -Cl 6 / 84. BD*( 1)Al 4 -Br 8 2.61 0.08 0.039 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Al2Cl4Br2) 1. BD ( 1)Al 1 -Cl 3 1.97276 -0.62674 78(g),79(g),80(g) 2. BD ( 1)Al 1 -Cl 5 1.96562 -0.60044 79(g),83(v),77(g),80(g) 82(g),84(v),81(v),57(v) 52(v) 3. BD ( 1)Al 1 -Cl 6 1.96562 -0.60044 78(g),82(v),77(g),80(g) 83(g),84(v),81(v),57(v) 52(v) 4. BD ( 1)Al 1 -Br 7 1.96561 -0.56101 78(g),79(g),77(g) 5. BD ( 1)Cl 2 -Al 4 1.97276 -0.62674 82(g),83(g),84(g) 6. BD ( 1)Al 4 -Cl 5 1.96562 -0.60044 83(g),79(v),81(g),84(g) 78(g),80(v),77(v),40(v) 35(v) 7. BD ( 1)Al 4 -Cl 6 1.96562 -0.60044 82(g),78(v),81(g),84(g) 79(g),80(v),77(v),40(v) 35(v) 8. BD ( 1)Al 4 -Br 8 1.96561 -0.56101 82(g),83(g),81(g) 9. CR ( 1)Al 1 2.00000 -55.53486 10. CR ( 2)Al 1 1.99951 -4.86962 82(v),83(v),78(g),79(g) 11. CR ( 3)Al 1 1.99993 -2.81270 12. CR ( 4)Al 1 1.99995 -2.81039 13. CR ( 5)Al 1 1.99991 -2.81452 14. CR ( 1)Al 4 2.00000 -55.53486 15. CR ( 2)Al 4 1.99951 -4.86962 78(v),79(v),82(g),83(g) 16. CR ( 3)Al 4 1.99993 -2.81270 17. CR ( 4)Al 4 1.99995 -2.81039 18. CR ( 5)Al 4 1.99991 -2.81452 19. LP ( 1)Cl 2 1.97982 -0.63673 53(v),84(v),44(g),47(g) 57(v) 20. LP ( 2)Cl 2 1.92512 -0.34179 84(v),52(v),83(v),82(v) 74(r),75(r),76(r) 21. LP ( 3)Cl 2 1.91718 -0.34349 82(v),83(v),54(v),55(v) 22. LP ( 1)Cl 3 1.97982 -0.63673 36(v),80(v),48(g),51(g) 40(v) 23. LP ( 2)Cl 3 1.92512 -0.34179 80(v),35(v),79(v),78(v) 70(r),71(r),72(r) 24. LP ( 3)Cl 3 1.91718 -0.34349 78(v),79(v),37(v),38(v) 25. LP ( 1)Cl 5 1.97893 -0.60390 37(v),54(v),61(g) 26. LP ( 2)Cl 5 1.94938 -0.39419 77(v),81(v),80(v),84(v) 36(v),53(v),44(r),48(r) 27. LP ( 1)Cl 6 1.97893 -0.60390 37(v),54(v),65(g) 28. LP ( 2)Cl 6 1.94938 -0.39419 77(v),81(v),80(v),84(v) 36(v),53(v),44(r),48(r) 29. LP ( 1)Br 7 1.97805 -0.63251 35(v),36(v),77(v),70(g) 72(g),71(g),39(v),80(g) 30. LP ( 2)Br 7 1.92341 -0.31565 77(v),78(v),79(v),36(v) 35(v),48(r),51(r) 31. LP ( 3)Br 7 1.91547 -0.31764 79(v),78(v),38(v),37(v) 32. LP ( 1)Br 8 1.97805 -0.63251 52(v),53(v),81(v),74(g) 76(g),75(g),56(v),84(g) 33. LP ( 2)Br 8 1.92341 -0.31565 81(v),82(v),83(v),53(v) 52(v),44(r),47(r) 34. LP ( 3)Br 8 1.91547 -0.31764 82(v),83(v),55(v),54(v) 35. RY*( 1)Al 1 0.02713 0.51016 36. RY*( 2)Al 1 0.02345 0.53749 37. RY*( 3)Al 1 0.02125 0.60842 38. RY*( 4)Al 1 0.00897 0.40630 39. RY*( 5)Al 1 0.00463 0.30776 40. RY*( 6)Al 1 0.00405 0.31401 41. RY*( 7)Al 1 0.00200 0.34225 42. RY*( 8)Al 1 0.00190 0.20143 43. RY*( 9)Al 1 0.00071 0.24287 44. RY*( 1)Cl 2 0.00021 6.89662 45. RY*( 2)Cl 2 0.00009 0.73420 46. RY*( 3)Cl 2 0.00008 0.79426 47. RY*( 4)Cl 2 0.00002 2.20567 48. RY*( 1)Cl 3 0.00021 6.89661 49. RY*( 2)Cl 3 0.00009 0.73420 50. RY*( 3)Cl 3 0.00008 0.79426 51. RY*( 4)Cl 3 0.00002 2.20567 52. RY*( 1)Al 4 0.02713 0.51016 53. RY*( 2)Al 4 0.02345 0.53749 54. RY*( 3)Al 4 0.02125 0.60842 55. RY*( 4)Al 4 0.00897 0.40630 56. RY*( 5)Al 4 0.00463 0.30776 57. RY*( 6)Al 4 0.00405 0.31401 58. RY*( 7)Al 4 0.00200 0.34225 59. RY*( 8)Al 4 0.00190 0.20143 60. RY*( 9)Al 4 0.00071 0.24287 61. RY*( 1)Cl 5 0.00057 7.91987 62. RY*( 2)Cl 5 0.00018 0.74684 63. RY*( 3)Cl 5 0.00013 0.85366 64. RY*( 4)Cl 5 0.00002 1.96419 65. RY*( 1)Cl 6 0.00057 7.91986 66. RY*( 2)Cl 6 0.00018 0.74683 67. RY*( 3)Cl 6 0.00013 0.85367 68. RY*( 4)Cl 6 0.00002 1.96421 69. RY*( 1)Br 7 0.00014 0.54637 70. RY*( 2)Br 7 0.00008 11.20840 71. RY*( 3)Br 7 0.00006 4.34258 72. RY*( 4)Br 7 0.00003 4.54274 73. RY*( 1)Br 8 0.00014 0.54637 74. RY*( 2)Br 8 0.00008 11.20834 75. RY*( 3)Br 8 0.00006 4.34260 76. RY*( 4)Br 8 0.00003 4.54277 77. BD*( 1)Al 1 -Cl 3 0.08712 0.11249 78. BD*( 1)Al 1 -Cl 5 0.15043 0.00210 83(v),82(g),79(g),80(g) 37(g),77(g),61(g) 79. BD*( 1)Al 1 -Cl 6 0.15043 0.00210 82(v),83(g),78(g),80(g) 37(g),77(g),65(g) 80. BD*( 1)Al 1 -Br 7 0.08003 0.08587 81. BD*( 1)Cl 2 -Al 4 0.08712 0.11249 82. BD*( 1)Al 4 -Cl 5 0.15043 0.00210 79(v),78(g),83(g),84(g) 54(g),81(g),61(g) 83. BD*( 1)Al 4 -Cl 6 0.15043 0.00210 78(v),79(g),82(g),84(g) 54(g),81(g),65(g) 84. BD*( 1)Al 4 -Br 8 0.08003 0.08587 ------------------------------- Total Lewis 162.87257 ( 99.3125%) Valence non-Lewis 0.93603 ( 0.5707%) Rydberg non-Lewis 0.19141 ( 0.1167%) ------------------------------- Total unit 1 164.00000 (100.0000%) Charge unit 1 0.00000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 593 LenP2D= 2204. 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 --- -3.2640 -1.6715 -0.0003 0.0005 0.0012 2.0341 Low frequencies --- 18.7855 47.6231 71.2520 Diagonal vibrational polarizability: 117.9913515 57.0510089 46.4368132 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 -- 18.7855 47.6231 71.2520 Red. masses -- 43.8447 46.8865 52.5691 Frc consts -- 0.0091 0.0627 0.1572 IR Inten -- 0.2823 0.0074 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 -0.07 0.11 0.00 0.00 0.00 0.16 0.19 0.15 0.00 2 17 -0.47 0.07 0.00 0.00 0.00 0.55 -0.44 -0.17 0.00 3 17 -0.47 0.07 0.00 0.00 0.00 0.55 0.44 0.17 0.00 4 13 -0.07 0.11 0.00 0.00 0.00 0.16 -0.19 -0.15 0.00 5 17 0.04 0.38 0.00 0.00 0.00 0.17 0.00 0.00 0.08 6 17 0.04 0.38 0.00 0.00 0.00 0.17 0.00 0.00 -0.08 7 35 0.22 -0.24 0.00 0.00 0.00 -0.37 0.44 -0.13 0.00 8 35 0.22 -0.24 0.00 0.00 0.00 -0.37 -0.44 0.13 0.00 4 5 6 A A A Frequencies -- 101.5158 107.0885 113.5623 Red. masses -- 39.1458 36.4872 34.8162 Frc consts -- 0.2377 0.2465 0.2645 IR Inten -- 0.0000 0.0000 9.0101 Atom AN X Y Z X Y Z X Y Z 1 13 0.05 0.29 0.00 0.00 0.00 0.12 0.00 0.00 -0.32 2 17 0.55 -0.23 0.00 0.00 0.00 -0.22 0.00 0.00 0.41 3 17 -0.55 0.23 0.00 0.00 0.00 0.22 0.00 0.00 0.41 4 13 -0.05 -0.29 0.00 0.00 0.00 -0.12 0.00 0.00 -0.32 5 17 0.00 0.00 -0.04 0.32 0.56 0.00 0.00 0.00 -0.46 6 17 0.00 0.00 0.04 -0.32 -0.56 0.00 0.00 0.00 -0.46 7 35 0.21 0.14 0.00 0.00 0.00 -0.14 0.00 0.00 0.13 8 35 -0.21 -0.14 0.00 0.00 0.00 0.14 0.00 0.00 0.13 7 8 9 A A A Frequencies -- 118.5476 153.8193 157.9901 Red. masses -- 37.5970 30.8498 39.2914 Frc consts -- 0.3113 0.4301 0.5778 IR Inten -- 14.2526 0.0000 10.0851 Atom AN X Y Z X Y Z X Y Z 1 13 -0.25 0.18 0.00 0.00 0.00 0.55 -0.03 -0.18 0.00 2 17 0.42 0.27 0.00 0.00 0.00 0.27 0.24 -0.17 0.00 3 17 0.42 0.27 0.00 0.00 0.00 -0.27 0.24 -0.17 0.00 4 13 -0.25 0.18 0.00 0.00 0.00 -0.55 -0.03 -0.18 0.00 5 17 -0.32 0.07 0.00 0.29 -0.19 0.00 0.27 0.50 0.00 6 17 -0.32 0.07 0.00 -0.29 0.19 0.00 0.27 0.50 0.00 7 35 0.04 -0.21 0.00 0.00 0.00 -0.09 -0.22 -0.08 0.00 8 35 0.04 -0.21 0.00 0.00 0.00 0.09 -0.22 -0.08 0.00 10 11 12 A A A Frequencies -- 188.1788 236.0380 270.6952 Red. masses -- 36.5034 31.5138 37.5978 Frc consts -- 0.7616 1.0345 1.6232 IR Inten -- 0.0000 0.0000 47.1553 Atom AN X Y Z X Y Z X Y Z 1 13 -0.32 0.29 0.00 0.00 0.00 -0.47 -0.08 0.20 0.00 2 17 -0.08 -0.43 0.00 0.00 0.00 0.05 -0.07 0.37 0.00 3 17 0.08 0.43 0.00 0.00 0.00 -0.05 -0.07 0.37 0.00 4 13 0.32 -0.29 0.00 0.00 0.00 0.47 -0.08 0.20 0.00 5 17 0.00 0.00 -0.28 0.49 -0.20 0.00 0.46 -0.24 0.00 6 17 0.00 0.00 0.28 -0.49 0.20 0.00 0.46 -0.24 0.00 7 35 -0.13 -0.19 0.00 0.00 0.00 -0.02 -0.15 -0.13 0.00 8 35 0.13 0.19 0.00 0.00 0.00 0.02 -0.15 -0.13 0.00 13 14 15 A A A Frequencies -- 295.5839 387.7276 414.8132 Red. masses -- 36.5446 29.3008 30.4909 Frc consts -- 1.8812 2.5953 3.0912 IR Inten -- 0.0000 153.8841 463.1381 Atom AN X Y Z X Y Z X Y Z 1 13 0.06 0.10 0.00 0.00 0.00 0.60 0.63 -0.04 0.00 2 17 0.05 -0.24 0.00 0.00 0.00 -0.05 -0.04 0.19 0.00 3 17 -0.05 0.24 0.00 0.00 0.00 -0.05 -0.04 0.19 0.00 4 13 -0.06 -0.10 0.00 0.00 0.00 0.60 0.63 -0.04 0.00 5 17 0.00 0.00 0.64 0.00 0.00 -0.38 -0.18 0.05 0.00 6 17 0.00 0.00 -0.64 0.00 0.00 -0.38 -0.18 0.05 0.00 7 35 -0.11 -0.09 0.00 0.00 0.00 -0.02 -0.12 -0.09 0.00 8 35 0.11 0.09 0.00 0.00 0.00 -0.02 -0.12 -0.09 0.00 16 17 18 A A A Frequencies -- 455.1869 571.9650 579.4780 Red. masses -- 29.7650 29.3838 29.3187 Frc consts -- 3.6336 5.6637 5.8006 IR Inten -- 0.0000 0.0000 319.4109 Atom AN X Y Z X Y Z X Y Z 1 13 0.66 0.00 0.00 0.06 0.61 0.00 0.12 0.61 0.00 2 17 0.04 -0.12 0.00 -0.04 0.35 0.00 0.03 -0.33 0.00 3 17 -0.04 0.12 0.00 0.04 -0.35 0.00 0.03 -0.33 0.00 4 13 -0.66 0.00 0.00 -0.06 -0.61 0.00 0.12 0.61 0.00 5 17 0.00 0.00 -0.17 0.00 0.00 0.02 0.00 -0.03 0.00 6 17 0.00 0.00 0.17 0.00 0.00 -0.02 0.00 -0.03 0.00 7 35 -0.11 -0.08 0.00 -0.05 -0.04 0.00 -0.05 -0.05 0.00 8 35 0.11 0.08 0.00 0.05 0.04 0.00 -0.05 -0.05 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 17 and mass 34.96885 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 13 and mass 26.98154 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 35 and mass 78.91834 Atom 8 has atomic number 35 and mass 78.91834 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2920.845248138.411749746.32700 X 0.99968 -0.02528 0.00000 Y 0.02528 0.99968 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02965 0.01064 0.00889 Rotational constants (GHZ): 0.61788 0.22176 0.18517 Zero-point vibrational energy 25659.0 (Joules/Mol) 6.13265 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 27.03 68.52 102.52 146.06 154.08 (Kelvin) 163.39 170.56 221.31 227.31 270.75 339.61 389.47 425.28 557.85 596.82 654.91 822.93 833.74 Zero-point correction= 0.009773 (Hartree/Particle) Thermal correction to Energy= 0.022460 Thermal correction to Enthalpy= 0.023404 Thermal correction to Gibbs Free Energy= -0.034626 Sum of electronic and zero-point Energies= -571.428153 Sum of electronic and thermal Energies= -571.415466 Sum of electronic and thermal Enthalpies= -571.414522 Sum of electronic and thermal Free Energies= -571.472552 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.094 36.952 122.134 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.804 Vibrational 12.316 30.990 44.864 Vibration 1 0.593 1.986 6.759 Vibration 2 0.595 1.978 4.914 Vibration 3 0.598 1.968 4.118 Vibration 4 0.604 1.948 3.425 Vibration 5 0.606 1.944 3.321 Vibration 6 0.607 1.938 3.207 Vibration 7 0.609 1.934 3.124 Vibration 8 0.619 1.898 2.624 Vibration 9 0.621 1.894 2.574 Vibration 10 0.633 1.856 2.246 Vibration 11 0.655 1.786 1.833 Vibration 12 0.674 1.727 1.592 Vibration 13 0.690 1.682 1.442 Vibration 14 0.756 1.496 1.009 Vibration 15 0.778 1.438 0.910 Vibration 16 0.814 1.349 0.780 Vibration 17 0.928 1.092 0.500 Vibration 18 0.936 1.076 0.486 Q Log10(Q) Ln(Q) Total Bot 0.844739D+16 15.926722 36.672634 Total V=0 0.264229D+21 20.421980 47.023348 Vib (Bot) 0.598086D+01 0.776764 1.788564 Vib (Bot) 1 0.110273D+02 1.042470 2.400375 Vib (Bot) 2 0.434179D+01 0.637669 1.468287 Vib (Bot) 3 0.289406D+01 0.461508 1.062661 Vib (Bot) 4 0.202104D+01 0.305574 0.703610 Vib (Bot) 5 0.191371D+01 0.281877 0.649046 Vib (Bot) 6 0.180213D+01 0.255787 0.588971 Vib (Bot) 7 0.172442D+01 0.236643 0.544891 Vib (Bot) 8 0.131676D+01 0.119506 0.275173 Vib (Bot) 9 0.128040D+01 0.107344 0.247169 Vib (Bot) 10 0.106427D+01 0.027050 0.062286 Vib (Bot) 11 0.832206D+00 -0.079769 -0.183675 Vib (Bot) 12 0.713692D+00 -0.146489 -0.337304 Vib (Bot) 13 0.644984D+00 -0.190451 -0.438530 Vib (Bot) 14 0.463786D+00 -0.333683 -0.768333 Vib (Bot) 15 0.424970D+00 -0.371642 -0.855738 Vib (Bot) 16 0.375150D+00 -0.425795 -0.980429 Vib (Bot) 17 0.268559D+00 -0.570960 -1.314683 Vib (Bot) 18 0.263102D+00 -0.579876 -1.335214 Vib (V=0) 0.187078D+06 5.272022 12.139279 Vib (V=0) 1 0.115386D+02 1.062155 2.445702 Vib (V=0) 2 0.487049D+01 0.687572 1.583194 Vib (V=0) 3 0.343694D+01 0.536171 1.234580 Vib (V=0) 4 0.258197D+01 0.411951 0.948551 Vib (V=0) 5 0.247795D+01 0.394093 0.907434 Vib (V=0) 6 0.237021D+01 0.374787 0.862978 Vib (V=0) 7 0.229545D+01 0.360867 0.830927 Vib (V=0) 8 0.190849D+01 0.280691 0.646314 Vib (V=0) 9 0.187456D+01 0.272899 0.628373 Vib (V=0) 10 0.167587D+01 0.224240 0.516331 Vib (V=0) 11 0.147086D+01 0.167571 0.385847 Vib (V=0) 12 0.137141D+01 0.137167 0.315840 Vib (V=0) 13 0.131609D+01 0.119286 0.274666 Vib (V=0) 14 0.118198D+01 0.072610 0.167191 Vib (V=0) 15 0.115620D+01 0.063033 0.145139 Vib (V=0) 16 0.112509D+01 0.051187 0.117863 Vib (V=0) 17 0.106756D+01 0.028392 0.065375 Vib (V=0) 18 0.106500D+01 0.027349 0.062973 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.544868D+07 6.736291 15.510883 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000013583 0.000025260 0.000000237 2 17 -0.000017634 0.000039513 -0.000000097 3 17 0.000017607 -0.000039296 -0.000000160 4 13 -0.000013715 -0.000025638 -0.000000111 5 17 0.000000110 0.000000118 -0.000011197 6 17 -0.000000161 -0.000000152 0.000011119 7 35 -0.000008345 0.000009555 0.000000130 8 35 0.000008555 -0.000009360 0.000000079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039513 RMS 0.000015766 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000043835 RMS 0.000014979 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 --- 0.00245 0.02423 0.03525 0.03540 0.03681 Eigenvalues --- 0.04575 0.05612 0.06587 0.06695 0.07021 Eigenvalues --- 0.07807 0.08567 0.08587 0.12031 0.14188 Eigenvalues --- 0.14208 0.16897 0.17002 Angle between quadratic step and forces= 31.07 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00022315 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.97785 -0.00004 0.00000 -0.00023 -0.00023 3.97762 R2 4.40017 0.00000 0.00000 -0.00010 -0.00010 4.40007 R3 4.40018 0.00000 0.00000 -0.00011 -0.00011 4.40007 R4 4.28303 0.00000 0.00000 -0.00002 -0.00002 4.28301 R5 3.97785 -0.00004 0.00000 -0.00023 -0.00023 3.97762 R6 4.40018 0.00000 0.00000 -0.00011 -0.00011 4.40007 R7 4.40017 0.00000 0.00000 -0.00010 -0.00010 4.40007 R8 4.28303 0.00000 0.00000 -0.00002 -0.00002 4.28301 A1 1.91130 0.00000 0.00000 -0.00006 -0.00006 1.91124 A2 1.91128 0.00000 0.00000 -0.00004 -0.00004 1.91124 A3 2.13914 -0.00001 0.00000 -0.00026 -0.00026 2.13888 A4 1.54039 0.00002 0.00000 0.00020 0.00020 1.54059 A5 1.93449 0.00000 0.00000 0.00016 0.00016 1.93464 A6 1.93450 0.00000 0.00000 0.00015 0.00015 1.93464 A7 1.91129 0.00000 0.00000 -0.00005 -0.00005 1.91124 A8 1.91129 0.00000 0.00000 -0.00005 -0.00005 1.91124 A9 2.13914 -0.00002 0.00000 -0.00027 -0.00027 2.13888 A10 1.54039 0.00002 0.00000 0.00020 0.00020 1.54059 A11 1.93449 0.00000 0.00000 0.00016 0.00016 1.93464 A12 1.93450 0.00000 0.00000 0.00015 0.00015 1.93464 A13 1.60121 -0.00002 0.00000 -0.00020 -0.00020 1.60100 A14 1.60121 -0.00002 0.00000 -0.00020 -0.00020 1.60100 D1 1.92162 0.00001 0.00000 0.00003 0.00003 1.92164 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.94898 -0.00001 0.00000 -0.00026 -0.00026 -1.94924 D4 -1.92163 0.00000 0.00000 -0.00001 -0.00001 -1.92164 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 1.94897 0.00002 0.00000 0.00027 0.00027 1.94924 D7 1.92162 0.00001 0.00000 0.00002 0.00002 1.92164 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -1.94898 -0.00001 0.00000 -0.00026 -0.00026 -1.94924 D10 -1.92162 -0.00001 0.00000 -0.00002 -0.00002 -1.92164 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 1.94897 0.00001 0.00000 0.00026 0.00026 1.94924 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000552 0.001800 YES RMS Displacement 0.000223 0.001200 YES Predicted change in Energy=-3.411363D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.105 -DE/DX = 0.0 ! ! R2 R(1,5) 2.3285 -DE/DX = 0.0 ! ! R3 R(1,6) 2.3285 -DE/DX = 0.0 ! ! R4 R(1,7) 2.2665 -DE/DX = 0.0 ! ! R5 R(2,4) 2.105 -DE/DX = 0.0 ! ! R6 R(4,5) 2.3285 -DE/DX = 0.0 ! ! R7 R(4,6) 2.3285 -DE/DX = 0.0 ! ! R8 R(4,8) 2.2665 -DE/DX = 0.0 ! ! A1 A(3,1,5) 109.5091 -DE/DX = 0.0 ! ! A2 A(3,1,6) 109.5082 -DE/DX = 0.0 ! ! A3 A(3,1,7) 122.5637 -DE/DX = 0.0 ! ! A4 A(5,1,6) 88.2577 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.838 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.8386 -DE/DX = 0.0 ! ! A7 A(2,4,5) 109.5086 -DE/DX = 0.0 ! ! A8 A(2,4,6) 109.5086 -DE/DX = 0.0 ! ! A9 A(2,4,8) 122.5639 -DE/DX = 0.0 ! ! A10 A(5,4,6) 88.2577 -DE/DX = 0.0 ! ! A11 A(5,4,8) 110.8381 -DE/DX = 0.0 ! ! A12 A(6,4,8) 110.8384 -DE/DX = 0.0 ! ! A13 A(1,5,4) 91.7423 -DE/DX = 0.0 ! ! A14 A(1,6,4) 91.7423 -DE/DX = 0.0 ! ! D1 D(3,1,5,4) 110.1005 -DE/DX = 0.0 ! ! D2 D(6,1,5,4) 0.0 -DE/DX = 0.0 ! ! D3 D(7,1,5,4) -111.6683 -DE/DX = 0.0 ! ! D4 D(3,1,6,4) -110.1015 -DE/DX = 0.0 ! ! D5 D(5,1,6,4) 0.0 -DE/DX = 0.0 ! ! D6 D(7,1,6,4) 111.6676 -DE/DX = 0.0 ! ! D7 D(2,4,5,1) 110.1008 -DE/DX = 0.0 ! ! D8 D(6,4,5,1) 0.0 -DE/DX = 0.0 ! ! D9 D(8,4,5,1) -111.6681 -DE/DX = 0.0 ! ! D10 D(2,4,6,1) -110.1009 -DE/DX = 0.0 ! ! D11 D(5,4,6,1) 0.0 -DE/DX = 0.0 ! ! D12 D(8,4,6,1) 111.6678 -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 Isomer 2||0,1|Al,-1.6711119272,-0.0258536072,0.000 0038518|Cl,2.6791639141,-1.8221183754,0.0027182083|Cl,-2.6791502865,1. 8220694499,-0.0027188651|Al,1.6711297062,0.0258075853,-0.0000308108|Cl ,0.0000259142,-0.00242209,-1.6212660931|Cl,-0.0000082351,0.0023778697, 1.6212395858|Br,-2.7638280938,-2.0115279344,0.0029133247|Br,2.76384397 81,2.011481662,-0.0029676016||Version=EM64W-G09RevD.01|State=1-A|HF=-5 71.4379263|RMSD=9.309e-010|RMSF=1.577e-005|ZeroPoint=0.009773|Thermal= 0.0224599|Dipole=0.0000052,0.0000029,-0.0000032|DipoleDeriv=2.3436822, 0.1353659,-0.0001889,0.0863055,1.9537975,-0.0009194,-0.0001164,-0.0009 188,1.3255858,-0.5987208,0.179836,-0.0002694,0.2693186,-0.8203393,0.00 07091,-0.0004018,0.0007079,-0.3440371,-0.5987216,0.179837,-0.000267,0. 2693186,-0.820339,0.0007032,-0.0003984,0.0007007,-0.344037,2.3436813,0 .135366,-0.0001896,0.086305,1.9537984,-0.0009323,-0.0001168,-0.0009313 ,1.3255858,-1.221953,-0.0969344,0.0001377,-0.0552314,-0.40014,-0.00044 54,0.0000754,-0.0004454,-0.7006935,-1.2219519,-0.0969304,0.0001376,-0. 0552318,-0.4001399,-0.0004459,0.0000754,-0.0004458,-0.700694,-0.523008 3,-0.2182702,0.0003185,-0.300392,-0.7333187,0.0006626,0.0004392,0.0006 629,-0.2808552,-0.523008,-0.2182698,0.0003212,-0.3003924,-0.7333189,0. 0006681,0.0004434,0.0006697,-0.2808548|Polar=108.6470265,9.6496077,110 .202473,-0.0138391,-0.0637285,66.9225732|PG=C01 [X(Al2Br2Cl4)]|NImag=0 ||0.14885128,-0.00928224,0.24303903,0.00001352,-0.00025623,0.06853163, 0.00318118,-0.00009546,0.00000023,0.04704921,-0.00254267,-0.00162966,- 0.00000397,-0.06660197,0.13116775,0.00000385,-0.00000392,-0.00427894,0 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16,0.03991124,-0.04912148,-0.10243496,0.00013873,-0.00044568,0.0008788 3,-0.00000064,-0.00200841,-0.00624978,0.00001280,0.00259737,-0.0012597 1,-0.00000365,-0.00339114,-0.00028497,0.00038186,-0.00340473,-0.000293 49,-0.00037850,0.05624818,0.10977594,0.00007195,0.00013869,-0.00780669 ,0.00000064,-0.00000062,0.00045260,0.00000295,0.00001283,0.00247021,-0 .00000375,-0.00000372,-0.00377373,0.00465681,0.00252674,0.00086790,-0. 00464677,-0.00252334,0.00087633,-0.00008252,-0.00015148,0.00643329,0.0 0289682,0.00014180,-0.00000015,0.00205811,0.00169040,-0.00000251,-0.00 058143,0.00041187,-0.00000062,-0.03564736,-0.05050914,0.00007473,-0.00 405519,-0.00375718,-0.00171720,-0.00405525,-0.00375210,0.00172819,-0.0 0052700,-0.00047411,0.00000069,0.03991131,0.00259738,-0.00125971,-0.00 000371,-0.00200841,-0.00624973,0.00001292,-0.00044568,0.00087883,-0.00 000063,-0.04912173,-0.10243548,0.00013998,-0.00340486,-0.00029355,-0.0 0037851,-0.00339104,-0.00028493,0.00038186,-0.00047411,-0.00013187,0.0 0000090,0.05624846,0.10977643,-0.00000378,-0.00000372,-0.00377374,0.00 000298,0.00001295,0.00247020,0.00000066,-0.00000063,0.00045261,0.00007 266,0.00013995,-0.00780664,-0.00464684,-0.00252337,0.00087634,0.004656 78,0.00252673,0.00086788,0.00000069,0.00000090,0.00048009,-0.00008313, -0.00015281,0.00643325||-0.00001358,-0.00002526,-0.00000024,0.00001763 ,-0.00003951,0.00000010,-0.00001761,0.00003930,0.00000016,0.00001372,0 .00002564,0.00000011,-0.00000011,-0.00000012,0.00001120,0.00000016,0.0 0000015,-0.00001112,0.00000835,-0.00000956,-0.00000013,-0.00000856,0.0 0000936,-0.00000008|||@ THE MOST SERIOUS THREAT TO THE SURVIVAL OF MANKIND IS NOT NOW IGNORANCE IN THE TRADITIONAL SENSE, BUT A MORALLY NEUTRAL, AN INSENSITIVE OR INHIBITED HUMAN INTELLIGENCE. -- MARGO JEFFERSON IN NEWSWEEK, SEPTEMBER 2, 1974 Job cpu time: 0 days 0 hours 0 minutes 43.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri May 03 11:48:40 2019.