Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6712. 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 14-May-2019 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\mg4417\Documents\Year 2 Labs\Term 3 Inorganic\Project\ Pseudo_Br_only\Br Trans\br_trans_opt_freq.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/gen pop=(nbo,full) geom=connectivity gfinput pseudo=r ead ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ----------------- br_trans_opt_freq ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -0.53808 1.41835 0. Al 0.53808 -1.41835 0. Cl 2.68714 -1.93383 0. Cl -2.68714 1.93383 0. Cl 0. 0. 1.82393 Cl 0. 0. -1.82393 Br 0.83132 3.37714 0. Br -0.83132 -3.37714 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 2.21 estimate D2E/DX2 ! ! R2 R(1,5) 2.3723 estimate D2E/DX2 ! ! R3 R(1,6) 2.3723 estimate D2E/DX2 ! ! R4 R(1,7) 2.39 estimate D2E/DX2 ! ! R5 R(2,3) 2.21 estimate D2E/DX2 ! ! R6 R(2,5) 2.3723 estimate D2E/DX2 ! ! R7 R(2,6) 2.3723 estimate D2E/DX2 ! ! R8 R(2,8) 2.39 estimate D2E/DX2 ! ! A1 A(4,1,5) 111.1008 estimate D2E/DX2 ! ! A2 A(4,1,6) 111.1008 estimate D2E/DX2 ! ! A3 A(4,1,7) 111.4691 estimate D2E/DX2 ! ! A4 A(5,1,6) 100.4986 estimate D2E/DX2 ! ! A5 A(5,1,7) 111.103 estimate D2E/DX2 ! ! A6 A(6,1,7) 111.103 estimate D2E/DX2 ! ! A7 A(3,2,5) 111.1008 estimate D2E/DX2 ! ! A8 A(3,2,6) 111.1008 estimate D2E/DX2 ! ! A9 A(3,2,8) 111.4691 estimate D2E/DX2 ! ! A10 A(5,2,6) 100.4986 estimate D2E/DX2 ! ! A11 A(5,2,8) 111.103 estimate D2E/DX2 ! ! A12 A(6,2,8) 111.103 estimate D2E/DX2 ! ! A13 A(1,5,2) 79.5014 estimate D2E/DX2 ! ! A14 A(1,6,2) 79.5014 estimate D2E/DX2 ! ! D1 D(4,1,5,2) 117.6432 estimate D2E/DX2 ! ! D2 D(6,1,5,2) 0.0 estimate D2E/DX2 ! ! D3 D(7,1,5,2) -117.6465 estimate D2E/DX2 ! ! D4 D(4,1,6,2) -117.6432 estimate D2E/DX2 ! ! D5 D(5,1,6,2) 0.0 estimate D2E/DX2 ! ! D6 D(7,1,6,2) 117.6465 estimate D2E/DX2 ! ! D7 D(3,2,5,1) 117.6432 estimate D2E/DX2 ! ! D8 D(6,2,5,1) 0.0 estimate D2E/DX2 ! ! D9 D(8,2,5,1) -117.6465 estimate D2E/DX2 ! ! D10 D(3,2,6,1) -117.6432 estimate D2E/DX2 ! ! D11 D(5,2,6,1) 0.0 estimate D2E/DX2 ! ! D12 D(8,2,6,1) 117.6465 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 -0.538076 1.418347 0.000000 2 13 0 0.538076 -1.418347 0.000000 3 17 0 2.687144 -1.933833 0.000000 4 17 0 -2.687144 1.933833 0.000000 5 17 0 0.000000 0.000000 1.823928 6 17 0 0.000000 0.000000 -1.823928 7 35 0 0.831318 3.377138 0.000000 8 35 0 -0.831318 -3.377138 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.033964 0.000000 3 Cl 4.651790 2.210027 0.000000 4 Cl 2.210027 4.651790 6.621314 0.000000 5 Cl 2.372330 2.372330 3.779837 3.779837 0.000000 6 Cl 2.372330 2.372330 3.779837 3.779837 3.647857 7 Br 2.390000 4.804443 5.625878 3.802986 3.927195 8 Br 4.804443 2.390000 3.802986 5.625878 3.927195 6 7 8 6 Cl 0.000000 7 Br 3.927195 0.000000 8 Br 3.927195 6.955904 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.516982 0.000000 2 13 0 0.000000 -1.516982 0.000000 3 17 0 1.826491 -2.761228 0.000000 4 17 0 -1.826491 2.761228 0.000000 5 17 0 0.000000 0.000000 1.823928 6 17 0 0.000000 0.000000 -1.823928 7 35 0 1.975141 2.862685 0.000000 8 35 0 -1.975141 -2.862685 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5866910 0.2102359 0.1804960 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 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 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 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 45 symmetry adapted cartesian basis functions of AG symmetry. There are 20 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 42 symmetry adapted cartesian basis functions of BU symmetry. There are 42 symmetry adapted basis functions of AG symmetry. There are 20 symmetry adapted basis functions of BG symmetry. There are 22 symmetry adapted basis functions of AU symmetry. There are 40 symmetry adapted basis functions of BU symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 793.3538032830 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 699 LenP2D= 4144. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 4.89D-03 NBF= 42 20 22 40 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 42 20 22 40 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+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. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (AU) (AG) (BU) (BG) (BU) (BG) (BU) (AG) (BU) (AG) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (AU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AU) (BU) (AU) (BG) (AG) (BG) (BU) Virtual (AG) (BU) (AU) (AG) (BU) (BU) (BG) (AG) (AG) (BG) (BU) (AG) (BU) (AU) (AG) (BU) (AG) (BG) (BU) (AG) (AG) (AU) (BU) (AU) (AG) (BG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (BG) (AU) (BG) (BU) (AU) (BU) (BG) (AG) (BU) (AG) (AG) (BU) (AU) (BU) (AG) (AU) (BG) (AG) (AU) (BU) (BG) (AU) (AG) (BU) (AG) (AU) (AG) (BG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (BU) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=37730512. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.38698745 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0099 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (AU) (AG) (BU) (BG) (BU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (AG) (BU) (BG) (AU) (BU) (AG) (BG) (BU) (AG) (BU) (AU) (AG) (BU) (BG) (AU) (BG) (AG) (BU) Virtual (AG) (BU) (AU) (BU) (AG) (BG) (BU) (AG) (AG) (BG) (BU) (AG) (BU) (AU) (AG) (BU) (AG) (BG) (AG) (AU) (BU) (AU) (AG) (BG) (BU) (AG) (BG) (BU) (BU) (AU) (AG) (AU) (BG) (BU) (BU) (AG) (BG) (AU) (BU) (AG) (BG) (AG) (BU) (AU) (AG) (BU) (BU) (AG) (AU) (BG) (AU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (AG) (AU) (BG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -101.61468-101.61467-101.53743-101.53742 -56.19070 Alpha occ. eigenvalues -- -56.19069 -9.54793 -9.54790 -9.46923 -9.46921 Alpha occ. eigenvalues -- -7.30654 -7.30652 -7.30512 -7.30512 -7.30141 Alpha occ. eigenvalues -- -7.30138 -7.22944 -7.22944 -7.22411 -7.22411 Alpha occ. eigenvalues -- -7.22394 -7.22393 -4.27404 -4.27403 -2.82797 Alpha occ. eigenvalues -- -2.82796 -2.82754 -2.82747 -2.82551 -2.82550 Alpha occ. eigenvalues -- -0.91551 -0.90260 -0.82602 -0.82523 -0.77137 Alpha occ. eigenvalues -- -0.77085 -0.52778 -0.50216 -0.46422 -0.44409 Alpha occ. eigenvalues -- -0.43475 -0.42256 -0.41390 -0.40561 -0.37982 Alpha occ. eigenvalues -- -0.36939 -0.34848 -0.34569 -0.34400 -0.34321 Alpha occ. eigenvalues -- -0.31985 -0.31664 -0.31395 -0.31391 Alpha virt. eigenvalues -- -0.11555 -0.09478 -0.03741 -0.02572 -0.02542 Alpha virt. eigenvalues -- 0.01037 0.02543 0.02667 0.07578 0.10573 Alpha virt. eigenvalues -- 0.13117 0.13436 0.13811 0.14702 0.17130 Alpha virt. eigenvalues -- 0.21380 0.28977 0.30270 0.33006 0.33524 Alpha virt. eigenvalues -- 0.33732 0.35399 0.36213 0.38292 0.38458 Alpha virt. eigenvalues -- 0.42422 0.45259 0.45693 0.47620 0.47723 Alpha virt. eigenvalues -- 0.48510 0.50427 0.51740 0.51765 0.52933 Alpha virt. eigenvalues -- 0.53272 0.53736 0.54355 0.58415 0.59661 Alpha virt. eigenvalues -- 0.60591 0.60891 0.60926 0.63872 0.63983 Alpha virt. eigenvalues -- 0.65004 0.68378 0.71495 0.77518 0.79558 Alpha virt. eigenvalues -- 0.79944 0.82442 0.83024 0.84191 0.85783 Alpha virt. eigenvalues -- 0.85895 0.86003 0.86566 0.92227 0.92475 Alpha virt. eigenvalues -- 0.92831 0.93428 1.01193 1.02300 1.06051 Alpha virt. eigenvalues -- 1.06631 1.18657 1.18750 19.09964 19.27551 Molecular Orbital Coefficients: 1 2 3 4 5 (AG)--O (AU)--O (AG)--O (BU)--O (AG)--O Eigenvalues -- -101.61468-101.61467-101.53743-101.53742 -56.19070 1 1 Al 1S -0.00001 0.00000 0.00000 0.00000 0.70514 2 2S 0.00006 0.00000 0.00002 -0.00005 0.00775 3 2PX 0.00000 0.00000 0.00001 0.00000 -0.00002 4 2PY -0.00002 0.00000 0.00000 0.00001 -0.00004 5 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 6 3S -0.00023 0.00000 -0.00001 -0.00017 -0.00290 7 3PX 0.00004 0.00000 0.00015 -0.00020 0.00016 8 3PY 0.00039 0.00000 -0.00015 0.00010 0.00023 9 3PZ 0.00000 -0.00034 0.00000 0.00000 0.00000 10 4S -0.00136 0.00000 -0.00127 0.00203 0.00001 11 4PX 0.00019 0.00000 0.00120 -0.00059 0.00030 12 4PY 0.00056 0.00000 -0.00035 -0.00015 0.00013 13 4PZ 0.00000 -0.00074 0.00000 0.00000 0.00000 14 5D 0 -0.00012 0.00000 0.00004 -0.00002 -0.00003 15 5D+1 0.00000 0.00001 0.00000 0.00000 0.00000 16 5D-1 0.00000 0.00022 0.00000 0.00000 0.00000 17 5D+2 0.00010 0.00000 -0.00002 0.00000 0.00002 18 5D-2 0.00002 0.00000 0.00006 -0.00008 0.00011 19 2 Al 1S -0.00001 0.00000 0.00000 0.00000 0.70514 20 2S 0.00006 0.00000 0.00002 0.00005 0.00775 21 2PX 0.00000 0.00000 -0.00001 0.00000 0.00002 22 2PY 0.00002 0.00000 0.00000 0.00001 0.00004 23 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 24 3S 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0.00085 65 4PX 0.00003 0.00000 0.00058 -0.00052 0.00042 66 4PY -0.00025 0.00000 -0.00049 0.00050 -0.00037 67 4PZ 0.00000 0.00021 0.00000 0.00000 0.00000 68 5D 0 0.00000 0.00000 -0.00002 0.00003 -0.00008 69 5D+1 0.00000 0.00002 0.00000 0.00000 0.00000 70 5D-1 0.00000 -0.00001 0.00000 0.00000 0.00000 71 5D+2 -0.00002 0.00000 0.00001 -0.00001 0.00004 72 5D-2 -0.00001 0.00000 -0.00005 0.00005 -0.00014 73 5 Cl 1S 0.70461 0.70461 -0.00011 0.00000 -0.00002 74 2S 0.00896 0.00898 -0.00001 0.00000 -0.00006 75 2PX 0.00000 0.00000 0.00000 0.00001 0.00000 76 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 77 2PZ -0.00006 -0.00005 0.00000 0.00000 -0.00001 78 3S -0.00389 -0.00365 -0.00019 0.00000 -0.00074 79 3PX 0.00000 0.00000 0.00000 -0.00006 0.00000 80 3PY 0.00000 0.00000 0.00000 0.00009 0.00000 81 3PZ 0.00025 0.00015 -0.00002 0.00000 0.00014 82 4S 0.00373 0.00305 0.00054 0.00000 0.00162 83 4PX 0.00000 0.00000 0.00000 0.00025 0.00000 84 4PY 0.00000 0.00000 0.00000 -0.00044 0.00000 85 4PZ -0.00106 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0.00000 20 2S -0.00776 -0.00026 0.00000 -0.00010 -0.00023 21 2PX -0.00002 -0.00002 0.00000 0.00005 0.00003 22 2PY -0.00004 -0.00009 0.00000 -0.00001 -0.00005 23 2PZ 0.00000 0.00000 -0.00004 0.00000 0.00000 24 3S 0.00253 0.00108 0.00000 -0.00007 -0.00093 25 3PX 0.00018 0.00021 0.00000 0.00066 0.00095 26 3PY -0.00003 0.00194 0.00000 -0.00076 -0.00044 27 3PZ 0.00000 0.00000 0.00163 0.00000 0.00000 28 4S -0.00036 0.00737 0.00000 0.00694 0.01071 29 4PX 0.00016 0.00107 0.00000 0.00654 0.00326 30 4PY -0.00013 0.00304 0.00000 -0.00194 0.00061 31 4PZ 0.00000 0.00000 0.00411 0.00000 0.00000 32 5D 0 -0.00008 0.00055 0.00000 -0.00017 -0.00008 33 5D+1 0.00000 0.00000 0.00004 0.00000 0.00000 34 5D-1 0.00000 0.00000 0.00098 0.00000 0.00000 35 5D+2 -0.00003 -0.00044 0.00000 0.00007 -0.00005 36 5D-2 -0.00011 -0.00014 0.00000 -0.00025 -0.00035 37 3 Cl 1S 0.00001 -0.00005 0.00000 -0.20199 -0.20201 38 2S 0.00004 0.00032 0.00000 0.72674 0.72671 39 2PX -0.00002 -0.00002 0.00000 -0.00204 -0.00205 40 2PY 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0.00000 0.00000 0.00000 0.00000 108 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 109 7 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 0.00000 0.00000 0.00000 0.00000 111 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 112 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 115 4PY 0.00000 0.00001 0.00001 0.00000 0.00001 116 4PZ 0.00000 0.00000 0.00000 0.00000 0.00001 117 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2S 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 121 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 123 4PY 0.00000 0.00001 0.00001 0.00000 0.00001 124 4PZ 0.00000 0.00000 0.00000 0.00000 0.00001 91 92 93 94 95 91 6 Cl 1S 2.16369 92 2S -0.16773 2.41013 93 2PX 0.00000 0.00000 2.12523 94 2PY 0.00000 0.00000 0.00000 2.10563 95 2PZ 0.00000 0.00000 0.00000 0.00000 2.09906 96 3S 0.00107 -0.16848 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 -0.11633 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 -0.09962 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.09381 100 4S 0.00283 -0.08104 0.00000 0.00000 0.00000 101 4PX 0.00000 0.00000 -0.01649 0.00000 0.00000 102 4PY 0.00000 0.00000 0.00000 -0.01342 0.00000 103 4PZ 0.00000 0.00000 0.00000 0.00000 -0.01219 104 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 105 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 106 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 107 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 108 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 109 7 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 0.00000 0.00000 0.00000 0.00000 111 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 112 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 115 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2S 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 121 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 123 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 124 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 3S 1.17823 97 3PX 0.00000 1.06914 98 3PY 0.00000 0.00000 0.94156 99 3PZ 0.00000 0.00000 0.00000 0.88886 100 4S 0.42567 0.00000 0.00000 0.00000 0.24934 101 4PX 0.00000 0.34081 0.00000 0.00000 0.00000 102 4PY 0.00000 0.00000 0.25773 0.00000 0.00000 103 4PZ 0.00000 0.00000 0.00000 0.23982 0.00000 104 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 105 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 106 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 107 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 108 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 109 7 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 -0.00002 -0.00002 0.00000 0.00005 111 3PX 0.00000 0.00000 0.00000 0.00000 0.00004 112 3PY 0.00000 0.00000 0.00000 0.00000 -0.00013 113 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00011 114 4PX -0.00007 -0.00004 -0.00027 -0.00007 0.00045 115 4PY -0.00012 -0.00033 -0.00040 -0.00029 -0.00128 116 4PZ -0.00008 -0.00008 -0.00026 -0.00003 -0.00109 117 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2S 0.00000 -0.00002 -0.00002 0.00000 0.00005 119 3PX 0.00000 0.00000 0.00000 0.00000 0.00004 120 3PY 0.00000 0.00000 0.00000 0.00000 -0.00013 121 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00011 122 4PX -0.00007 -0.00004 -0.00027 -0.00007 0.00045 123 4PY -0.00012 -0.00033 -0.00040 -0.00029 -0.00128 124 4PZ -0.00008 -0.00008 -0.00026 -0.00003 -0.00109 101 102 103 104 105 101 4PX 0.28111 102 4PY 0.00000 0.18763 103 4PZ 0.00000 0.00000 0.17022 104 5D 0 0.00000 0.00000 0.00000 0.00194 105 5D+1 0.00000 0.00000 0.00000 0.00000 0.00106 106 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 107 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 108 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 109 7 Br 1S -0.00001 0.00000 0.00000 0.00000 0.00000 110 2S -0.00020 0.00001 0.00005 0.00000 0.00000 111 3PX -0.00001 -0.00011 -0.00002 0.00000 0.00000 112 3PY -0.00022 -0.00037 -0.00024 0.00000 0.00000 113 3PZ -0.00002 -0.00026 -0.00004 0.00000 0.00000 114 4PX -0.00005 -0.00064 0.00000 0.00000 0.00000 115 4PY -0.00170 -0.00216 -0.00157 0.00000 0.00001 116 4PZ -0.00007 -0.00186 -0.00017 0.00000 0.00000 117 8 Br 1S -0.00001 0.00000 0.00000 0.00000 0.00000 118 2S -0.00020 0.00001 0.00005 0.00000 0.00000 119 3PX -0.00001 -0.00011 -0.00002 0.00000 0.00000 120 3PY -0.00022 -0.00037 -0.00024 0.00000 0.00000 121 3PZ -0.00002 -0.00026 -0.00004 0.00000 0.00000 122 4PX -0.00005 -0.00064 0.00000 0.00000 0.00000 123 4PY -0.00170 -0.00216 -0.00157 0.00000 0.00001 124 4PZ -0.00007 -0.00186 -0.00017 0.00000 0.00000 106 107 108 109 110 106 5D-1 0.00281 107 5D+2 0.00000 0.00023 108 5D-2 0.00000 0.00000 0.00017 109 7 Br 1S 0.00000 0.00000 0.00000 0.16446 110 2S 0.00000 0.00000 0.00000 0.31798 1.18407 111 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 112 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 115 4PY 0.00001 0.00000 0.00001 0.00000 0.00000 116 4PZ 0.00000 0.00000 0.00001 0.00000 0.00000 117 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2S 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 121 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 123 4PY 0.00001 0.00000 0.00001 0.00000 0.00000 124 4PZ 0.00000 0.00000 0.00001 0.00000 0.00000 111 112 113 114 115 111 3PX 0.50797 112 3PY 0.00000 0.53585 113 3PZ 0.00000 0.00000 0.58039 114 4PX 0.28383 0.00000 0.00000 0.34818 115 4PY 0.00000 0.31603 0.00000 0.00000 0.40698 116 4PZ 0.00000 0.00000 0.37182 0.00000 0.00000 117 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2S 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 121 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 123 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 124 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 4PZ 0.51666 117 8 Br 1S 0.00000 0.16446 118 2S 0.00000 0.31798 1.18407 119 3PX 0.00000 0.00000 0.00000 0.50797 120 3PY 0.00000 0.00000 0.00000 0.00000 0.53585 121 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4PX 0.00000 0.00000 0.00000 0.28383 0.00000 123 4PY 0.00000 0.00000 0.00000 0.00000 0.31603 124 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 121 3PZ 0.58039 122 4PX 0.00000 0.34818 123 4PY 0.00000 0.00000 0.40698 124 4PZ 0.37182 0.00000 0.00000 0.51666 Gross orbital populations: 1 1 1 Al 1S 1.99971 2 2S 1.99538 3 2PX 1.98842 4 2PY 1.98727 5 2PZ 1.98724 6 3S 0.85582 7 3PX 0.47181 8 3PY 0.40247 9 3PZ 0.31833 10 4S -0.02886 11 4PX 0.02583 12 4PY 0.07679 13 4PZ 0.06954 14 5D 0 0.04129 15 5D+1 0.03416 16 5D-1 0.06811 17 5D+2 0.05933 18 5D-2 0.07405 19 2 Al 1S 1.99971 20 2S 1.99538 21 2PX 1.98842 22 2PY 1.98727 23 2PZ 1.98724 24 3S 0.85582 25 3PX 0.47181 26 3PY 0.40247 27 3PZ 0.31833 28 4S -0.02886 29 4PX 0.02583 30 4PY 0.07679 31 4PZ 0.06954 32 5D 0 0.04129 33 5D+1 0.03416 34 5D-1 0.06811 35 5D+2 0.05933 36 5D-2 0.07405 37 3 Cl 1S 1.99965 38 2S 1.99708 39 2PX 1.99051 40 2PY 1.99084 41 2PZ 1.99171 42 3S 1.41177 43 3PX 1.15605 44 3PY 1.19533 45 3PZ 1.26156 46 4S 0.54439 47 4PX 0.48593 48 4PY 0.55296 49 4PZ 0.64794 50 5D 0 0.00156 51 5D+1 0.00098 52 5D-1 0.00055 53 5D+2 0.00193 54 5D-2 0.00438 55 4 Cl 1S 1.99965 56 2S 1.99708 57 2PX 1.99051 58 2PY 1.99084 59 2PZ 1.99171 60 3S 1.41177 61 3PX 1.15605 62 3PY 1.19533 63 3PZ 1.26156 64 4S 0.54439 65 4PX 0.48593 66 4PY 0.55296 67 4PZ 0.64794 68 5D 0 0.00156 69 5D+1 0.00098 70 5D-1 0.00055 71 5D+2 0.00193 72 5D-2 0.00438 73 5 Cl 1S 1.99964 74 2S 1.99725 75 2PX 1.99206 76 2PY 1.99036 77 2PZ 1.99018 78 3S 1.42299 79 3PX 1.31025 80 3PY 1.18800 81 3PZ 1.13825 82 4S 0.54248 83 4PX 0.62381 84 4PY 0.48287 85 4PZ 0.46175 86 5D 0 0.00390 87 5D+1 0.00162 88 5D-1 0.00648 89 5D+2 0.00062 90 5D-2 0.00044 91 6 Cl 1S 1.99964 92 2S 1.99725 93 2PX 1.99206 94 2PY 1.99036 95 2PZ 1.99018 96 3S 1.42299 97 3PX 1.31025 98 3PY 1.18800 99 3PZ 1.13825 100 4S 0.54248 101 4PX 0.62381 102 4PY 0.48287 103 4PZ 0.46175 104 5D 0 0.00390 105 5D+1 0.00162 106 5D-1 0.00648 107 5D+2 0.00062 108 5D-2 0.00044 109 7 Br 1S 0.48262 110 2S 1.48846 111 3PX 0.86798 112 3PY 0.90442 113 3PZ 0.96995 114 4PX 0.73231 115 4PY 0.80861 116 4PZ 0.93084 117 8 Br 1S 0.48262 118 2S 1.48846 119 3PX 0.86798 120 3PY 0.90442 121 3PZ 0.96995 122 4PX 0.73231 123 4PY 0.80861 124 4PZ 0.93084 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.366681 -0.080134 -0.006259 0.381931 0.177326 0.177326 2 Al -0.080134 11.366681 0.381931 -0.006259 0.177326 0.177326 3 Cl -0.006259 0.381931 16.906368 -0.000001 -0.012936 -0.012936 4 Cl 0.381931 -0.006259 -0.000001 16.906368 -0.012936 -0.012936 5 Cl 0.177326 0.177326 -0.012936 -0.012936 16.873641 -0.021971 6 Cl 0.177326 0.177326 -0.012936 -0.012936 -0.021971 16.873641 7 Br 0.414943 -0.005119 0.000002 -0.021032 -0.013739 -0.013739 8 Br -0.005119 0.414943 -0.021032 0.000002 -0.013739 -0.013739 7 8 1 Al 0.414943 -0.005119 2 Al -0.005119 0.414943 3 Cl 0.000002 -0.021032 4 Cl -0.021032 0.000002 5 Cl -0.013739 -0.013739 6 Cl -0.013739 -0.013739 7 Br 6.823881 -0.000001 8 Br -0.000001 6.823881 Mulliken charges: 1 1 Al 0.573304 2 Al 0.573304 3 Cl -0.235137 4 Cl -0.235137 5 Cl -0.152972 6 Cl -0.152972 7 Br -0.185195 8 Br -0.185195 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.573304 2 Al 0.573304 3 Cl -0.235137 4 Cl -0.235137 5 Cl -0.152972 6 Cl -0.152972 7 Br -0.185195 8 Br -0.185195 Electronic spatial extent (au): = 2808.3886 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.9119 YY= -123.9417 ZZ= -102.5136 XY= -0.2252 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4562 YY= -9.4859 ZZ= 11.9421 XY= -0.2252 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1385.5848 YYYY= -3332.7448 ZZZZ= -605.0779 XXXY= -133.7311 XXXZ= 0.0000 YYYX= -135.2965 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -796.5896 XXZZ= -341.4751 YYZZ= -627.7205 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -47.1409 N-N= 7.933538032830D+02 E-N=-7.168689111438D+03 KE= 2.329253089799D+03 Symmetry AG KE= 1.006625643604D+03 Symmetry BG KE= 1.576883887745D+02 Symmetry AU KE= 4.360331982438D+02 Symmetry BU KE= 7.289058591767D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -101.614684 137.058930 2 (AU)--O -101.614670 137.060947 3 (AG)--O -101.537433 137.060675 4 (BU)--O -101.537424 137.061923 5 (AG)--O -56.190698 79.223947 6 (BU)--O -56.190689 79.225164 7 (AG)--O -9.547931 21.701911 8 (AU)--O -9.547895 21.706804 9 (AG)--O -9.469231 21.706634 10 (BU)--O -9.469205 21.709936 11 (AU)--O -7.306537 20.538105 12 (AG)--O -7.306519 20.540714 13 (BU)--O -7.305124 20.535639 14 (BG)--O -7.305123 20.536239 15 (BU)--O -7.301412 20.545405 16 (BG)--O -7.301384 20.550210 17 (BU)--O -7.229439 20.538351 18 (AG)--O -7.229438 20.538482 19 (BG)--O -7.224112 20.547912 20 (AU)--O -7.224109 20.548459 21 (BU)--O -7.223939 20.545453 22 (AG)--O -7.223926 20.547696 23 (AG)--O -4.274039 10.840508 24 (BU)--O -4.274034 10.841420 25 (AU)--O -2.827971 9.816114 26 (BG)--O -2.827956 9.818395 27 (AG)--O -2.827543 9.813124 28 (BU)--O -2.827468 9.808853 29 (AG)--O -2.825513 9.813909 30 (BU)--O -2.825500 9.816482 31 (AG)--O -0.915506 2.942312 32 (AU)--O -0.902603 3.123768 33 (BU)--O -0.826017 3.031751 34 (AG)--O -0.825228 3.056702 35 (BU)--O -0.771373 0.506523 36 (AG)--O -0.770854 0.512699 37 (AG)--O -0.527776 1.959743 38 (BU)--O -0.502161 1.833442 39 (BG)--O -0.464221 2.102416 40 (AU)--O -0.444095 2.376649 41 (BU)--O -0.434754 1.996377 42 (AG)--O -0.422562 1.890458 43 (BG)--O -0.413901 2.287626 44 (BU)--O -0.405607 2.080555 45 (AG)--O -0.379821 1.274924 46 (BU)--O -0.369386 1.513408 47 (AU)--O -0.348484 2.111857 48 (AG)--O -0.345692 1.928363 49 (BU)--O -0.343996 1.969897 50 (BG)--O -0.343207 2.248392 51 (AU)--O -0.319846 0.733897 52 (BG)--O -0.316637 0.753005 53 (AG)--O -0.313952 0.901091 54 (BU)--O -0.313906 0.892349 55 (AG)--V -0.115550 2.344125 56 (BU)--V -0.094781 2.250403 57 (AU)--V -0.037406 1.323797 58 (BU)--V -0.025723 1.358441 59 (AG)--V -0.025424 1.358325 60 (BG)--V 0.010369 1.766069 61 (BU)--V 0.025428 1.055161 62 (AG)--V 0.026670 1.248609 63 (AG)--V 0.075782 0.921492 64 (BG)--V 0.105725 0.867086 65 (BU)--V 0.131171 1.185668 66 (AG)--V 0.134361 1.110949 67 (BU)--V 0.138112 1.385839 68 (AU)--V 0.147020 1.323236 69 (AG)--V 0.171296 1.238480 70 (BU)--V 0.213796 1.048198 71 (AG)--V 0.289767 1.472140 72 (BG)--V 0.302703 2.171837 73 (AG)--V 0.330056 1.884648 74 (AU)--V 0.335245 1.512389 75 (BU)--V 0.337317 1.783422 76 (AU)--V 0.353988 1.898044 77 (AG)--V 0.362134 1.727501 78 (BG)--V 0.382919 1.321804 79 (BU)--V 0.384583 1.354030 80 (AG)--V 0.424225 1.705667 81 (BG)--V 0.452589 1.700577 82 (BU)--V 0.456925 1.937686 83 (BU)--V 0.476203 2.276833 84 (AU)--V 0.477229 2.556990 85 (AG)--V 0.485099 2.340297 86 (AU)--V 0.504269 2.528938 87 (BG)--V 0.517404 2.820534 88 (BU)--V 0.517645 2.005494 89 (BU)--V 0.529334 2.312571 90 (AG)--V 0.532717 1.801148 91 (BG)--V 0.537358 2.413883 92 (AU)--V 0.543549 1.922421 93 (BU)--V 0.584153 2.746764 94 (AG)--V 0.596612 2.392183 95 (BG)--V 0.605913 1.936064 96 (AG)--V 0.608905 2.412738 97 (BU)--V 0.609259 2.210633 98 (AU)--V 0.638724 2.212871 99 (AG)--V 0.639825 2.227842 100 (BU)--V 0.650037 1.844407 101 (BU)--V 0.683784 2.395246 102 (AG)--V 0.714946 2.640803 103 (AU)--V 0.775179 2.622528 104 (BG)--V 0.795579 2.626619 105 (AU)--V 0.799439 2.625592 106 (AG)--V 0.824421 2.639850 107 (BU)--V 0.830241 2.683455 108 (AG)--V 0.841913 2.691225 109 (AU)--V 0.857827 2.629557 110 (BG)--V 0.858946 2.630097 111 (BU)--V 0.860028 2.634353 112 (AG)--V 0.865657 2.644246 113 (AG)--V 0.922269 2.690139 114 (AU)--V 0.924750 2.685349 115 (BG)--V 0.928306 2.662492 116 (BU)--V 0.934283 2.678122 117 (BU)--V 1.011933 2.967021 118 (AG)--V 1.023003 3.284629 119 (AU)--V 1.060512 2.862149 120 (BG)--V 1.066311 2.878875 121 (AG)--V 1.186568 3.040830 122 (BU)--V 1.187495 3.041569 123 (BU)--V 19.099642 4.371605 124 (AG)--V 19.275513 4.377752 Total kinetic energy from orbitals= 2.329253089799D+03 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: br_trans_opt_freq Storage needed: 46708 in NPA, 61958 in NBO ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Al 1 S Cor( 1S) 2.00000 -55.59279 2 Al 1 S Cor( 2S) 1.99897 -4.84285 3 Al 1 S Val( 3S) 0.69251 -0.26790 4 Al 1 S Ryd( 4S) 0.00166 0.17582 5 Al 1 px Cor( 2p) 1.99997 -2.82318 6 Al 1 px Val( 3p) 0.33922 -0.04977 7 Al 1 px Ryd( 4p) 0.00957 0.22024 8 Al 1 py Cor( 2p) 1.99986 -2.82525 9 Al 1 py Val( 3p) 0.31123 -0.06583 10 Al 1 py Ryd( 4p) 0.00803 0.18846 11 Al 1 pz Cor( 2p) 1.99993 -2.82636 12 Al 1 pz Val( 3p) 0.28306 -0.08294 13 Al 1 pz Ryd( 4p) 0.00555 0.14214 14 Al 1 dxy Ryd( 3d) 0.01275 0.55500 15 Al 1 dxz Ryd( 3d) 0.00669 0.42463 16 Al 1 dyz Ryd( 3d) 0.01046 0.54882 17 Al 1 dx2y2 Ryd( 3d) 0.01230 0.47686 18 Al 1 dz2 Ryd( 3d) 0.00610 0.51624 19 Al 2 S Cor( 1S) 2.00000 -55.59279 20 Al 2 S Cor( 2S) 1.99897 -4.84285 21 Al 2 S Val( 3S) 0.69251 -0.26790 22 Al 2 S Ryd( 4S) 0.00166 0.17582 23 Al 2 px Cor( 2p) 1.99997 -2.82318 24 Al 2 px Val( 3p) 0.33922 -0.04977 25 Al 2 px Ryd( 4p) 0.00957 0.22024 26 Al 2 py Cor( 2p) 1.99986 -2.82525 27 Al 2 py Val( 3p) 0.31123 -0.06583 28 Al 2 py Ryd( 4p) 0.00803 0.18846 29 Al 2 pz Cor( 2p) 1.99993 -2.82636 30 Al 2 pz Val( 3p) 0.28306 -0.08294 31 Al 2 pz Ryd( 4p) 0.00555 0.14214 32 Al 2 dxy Ryd( 3d) 0.01275 0.55500 33 Al 2 dxz Ryd( 3d) 0.00669 0.42463 34 Al 2 dyz Ryd( 3d) 0.01046 0.54882 35 Al 2 dx2y2 Ryd( 3d) 0.01230 0.47686 36 Al 2 dz2 Ryd( 3d) 0.00610 0.51624 37 Cl 3 S Cor( 1S) 2.00000 -100.74860 38 Cl 3 S Cor( 2S) 1.99981 -9.91467 39 Cl 3 S Val( 3S) 1.90142 -1.09277 40 Cl 3 S Ryd( 4S) 0.00062 0.64715 41 Cl 3 px Cor( 2p) 1.99997 -7.22426 42 Cl 3 px Val( 3p) 1.80405 -0.35557 43 Cl 3 px Ryd( 4p) 0.00070 0.51087 44 Cl 3 py Cor( 2p) 1.99998 -7.22310 45 Cl 3 py Val( 3p) 1.85037 -0.34515 46 Cl 3 py Ryd( 4p) 0.00037 0.56013 47 Cl 3 pz Cor( 2p) 1.99999 -7.22127 48 Cl 3 pz Val( 3p) 1.93364 -0.33711 49 Cl 3 pz Ryd( 4p) 0.00035 0.50651 50 Cl 3 dxy Ryd( 3d) 0.00292 0.93412 51 Cl 3 dxz Ryd( 3d) 0.00077 0.86197 52 Cl 3 dyz Ryd( 3d) 0.00043 0.85751 53 Cl 3 dx2y2 Ryd( 3d) 0.00141 0.87694 54 Cl 3 dz2 Ryd( 3d) 0.00100 0.88593 55 Cl 4 S Cor( 1S) 2.00000 -100.74860 56 Cl 4 S Cor( 2S) 1.99981 -9.91467 57 Cl 4 S Val( 3S) 1.90142 -1.09277 58 Cl 4 S Ryd( 4S) 0.00062 0.64715 59 Cl 4 px Cor( 2p) 1.99997 -7.22426 60 Cl 4 px Val( 3p) 1.80405 -0.35557 61 Cl 4 px Ryd( 4p) 0.00070 0.51087 62 Cl 4 py Cor( 2p) 1.99998 -7.22310 63 Cl 4 py Val( 3p) 1.85037 -0.34515 64 Cl 4 py Ryd( 4p) 0.00037 0.56013 65 Cl 4 pz Cor( 2p) 1.99999 -7.22127 66 Cl 4 pz Val( 3p) 1.93364 -0.33711 67 Cl 4 pz Ryd( 4p) 0.00035 0.50651 68 Cl 4 dxy Ryd( 3d) 0.00292 0.93412 69 Cl 4 dxz Ryd( 3d) 0.00077 0.86197 70 Cl 4 dyz Ryd( 3d) 0.00043 0.85751 71 Cl 4 dx2y2 Ryd( 3d) 0.00141 0.87694 72 Cl 4 dz2 Ryd( 3d) 0.00100 0.88593 73 Cl 5 S Cor( 1S) 2.00000 -100.57658 74 Cl 5 S Cor( 2S) 1.99983 -10.23797 75 Cl 5 S Val( 3S) 1.88016 -1.16155 76 Cl 5 S Ryd( 4S) 0.00208 0.62625 77 Cl 5 px Cor( 2p) 1.99999 -7.29811 78 Cl 5 px Val( 3p) 1.94956 -0.40850 79 Cl 5 px Ryd( 4p) 0.00021 0.47329 80 Cl 5 py Cor( 2p) 1.99994 -7.30152 81 Cl 5 py Val( 3p) 1.79051 -0.42195 82 Cl 5 py Ryd( 4p) 0.00020 0.62164 83 Cl 5 pz Cor( 2p) 1.99998 -7.30303 84 Cl 5 pz Val( 3p) 1.76975 -0.43664 85 Cl 5 pz Ryd( 4p) 0.00036 0.50487 86 Cl 5 dxy Ryd( 3d) 0.00020 0.78595 87 Cl 5 dxz Ryd( 3d) 0.00132 0.78095 88 Cl 5 dyz Ryd( 3d) 0.00409 0.86706 89 Cl 5 dx2y2 Ryd( 3d) 0.00036 0.80714 90 Cl 5 dz2 Ryd( 3d) 0.00294 0.80569 91 Cl 6 S Cor( 1S) 2.00000 -100.57658 92 Cl 6 S Cor( 2S) 1.99983 -10.23797 93 Cl 6 S Val( 3S) 1.88016 -1.16155 94 Cl 6 S Ryd( 4S) 0.00208 0.62625 95 Cl 6 px Cor( 2p) 1.99999 -7.29811 96 Cl 6 px Val( 3p) 1.94956 -0.40850 97 Cl 6 px Ryd( 4p) 0.00021 0.47329 98 Cl 6 py Cor( 2p) 1.99994 -7.30152 99 Cl 6 py Val( 3p) 1.79051 -0.42195 100 Cl 6 py Ryd( 4p) 0.00020 0.62164 101 Cl 6 pz Cor( 2p) 1.99998 -7.30303 102 Cl 6 pz Val( 3p) 1.76975 -0.43664 103 Cl 6 pz Ryd( 4p) 0.00036 0.50487 104 Cl 6 dxy Ryd( 3d) 0.00020 0.78595 105 Cl 6 dxz Ryd( 3d) 0.00132 0.78095 106 Cl 6 dyz Ryd( 3d) 0.00409 0.86706 107 Cl 6 dx2y2 Ryd( 3d) 0.00036 0.80714 108 Cl 6 dz2 Ryd( 3d) 0.00294 0.80569 109 Br 7 S Val( 4S) 1.90471 -0.71371 110 Br 7 S Ryd( 5S) 0.00006 18.85512 111 Br 7 px Val( 4p) 1.75013 -0.31978 112 Br 7 px Ryd( 5p) 0.00049 0.58046 113 Br 7 py Val( 4p) 1.81650 -0.31385 114 Br 7 py Ryd( 5p) 0.00029 0.61200 115 Br 7 pz Val( 4p) 1.93043 -0.30893 116 Br 7 pz Ryd( 5p) 0.00023 0.55352 117 Br 8 S Val( 4S) 1.90471 -0.71371 118 Br 8 S Ryd( 5S) 0.00006 18.85512 119 Br 8 px Val( 4p) 1.75013 -0.31978 120 Br 8 px Ryd( 5p) 0.00049 0.58046 121 Br 8 py Val( 4p) 1.81650 -0.31385 122 Br 8 py Ryd( 5p) 0.00029 0.61200 123 Br 8 pz Val( 4p) 1.93043 -0.30893 124 Br 8 pz Ryd( 5p) 0.00023 0.55352 [ 56 electrons found in the effective core potential] WARNING: 1 low occupancy (<1.9990e) core orbital found on Al 1 1 low occupancy (<1.9990e) core orbital found on Al 2 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Al 1 1.30213 9.99873 1.62601 0.07312 11.69787 Al 2 1.30213 9.99873 1.62601 0.07312 11.69787 Cl 3 -0.49781 9.99975 7.48948 0.00858 17.49781 Cl 4 -0.49781 9.99975 7.48948 0.00858 17.49781 Cl 5 -0.40148 9.99973 7.38999 0.01176 17.40148 Cl 6 -0.40148 9.99973 7.38999 0.01176 17.40148 Br 7 -0.40285 28.00000 7.40177 0.00108 35.40285 Br 8 -0.40285 28.00000 7.40177 0.00108 35.40285 ======================================================================= * Total * 0.00000 115.99642 47.81449 0.18910 164.00000 Natural Population -------------------------------------------------------- Effective Core 56.00000 Core 59.99642 ( 99.9940% of 60) Valence 47.81449 ( 99.6135% of 48) Natural Minimal Basis 163.81090 ( 99.8847% of 164) Natural Rydberg Basis 0.18910 ( 0.1153% of 164) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.69)3p( 0.93)3d( 0.05)4p( 0.02) Al 2 [core]3S( 0.69)3p( 0.93)3d( 0.05)4p( 0.02) Cl 3 [core]3S( 1.90)3p( 5.59)3d( 0.01) Cl 4 [core]3S( 1.90)3p( 5.59)3d( 0.01) Cl 5 [core]3S( 1.88)3p( 5.51)3d( 0.01) Cl 6 [core]3S( 1.88)3p( 5.51)3d( 0.01) Br 7 [core]4S( 1.90)4p( 5.50) Br 8 [core]4S( 1.90)4p( 5.50) 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) 1.90 162.90751 1.09249 30 8 0 16 0 4 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 1 low occupancy (<1.9990e) core orbital found on Al 1 1 low occupancy (<1.9990e) core orbital found on Al 2 -------------------------------------------------------- Effective Core 56.00000 Core 59.99636 ( 99.994% of 60) Valence Lewis 46.91114 ( 97.732% of 48) ================== ============================ Total Lewis 162.90751 ( 99.334% of 164) ----------------------------------------------------- Valence non-Lewis 0.90742 ( 0.553% of 164) Rydberg non-Lewis 0.18507 ( 0.113% of 164) ================== ============================ Total non-Lewis 1.09249 ( 0.666% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96565) BD ( 1)Al 1 -Cl 4 ( 17.24%) 0.4152*Al 1 s( 28.70%)p 2.39( 68.63%)d 0.09( 2.68%) 0.0000 -0.0002 0.5356 -0.0099 0.0000 -0.6924 -0.0486 0.0001 0.4505 0.0400 0.0000 0.0000 0.0000 -0.1202 0.0000 0.0000 0.0773 -0.0798 ( 82.76%) 0.9097*Cl 4 s( 23.39%)p 3.26( 76.37%)d 0.01( 0.23%) 0.0000 0.0000 0.4835 0.0118 0.0000 0.6856 -0.0178 0.0000 -0.5415 0.0090 0.0000 0.0000 0.0000 -0.0402 0.0000 0.0000 0.0117 -0.0239 2. (1.95413) BD ( 1)Al 1 -Cl 5 ( 12.06%) 0.3472*Al 1 s( 21.57%)p 3.48( 75.10%)d 0.15( 3.33%) 0.0000 -0.0018 0.4644 0.0059 0.0000 0.0009 -0.0011 0.0005 -0.5208 -0.0341 0.0003 0.6894 0.0582 0.0006 0.0024 -0.1463 -0.0808 0.0731 ( 87.94%) 0.9378*Cl 5 s( 16.24%)p 5.14( 83.57%)d 0.01( 0.19%) 0.0000 -0.0002 0.4027 0.0159 0.0000 0.0016 0.0000 0.0000 0.7063 0.0033 0.0000 -0.5803 0.0038 0.0001 -0.0001 -0.0338 -0.0092 0.0258 3. (1.95413) BD ( 1)Al 1 -Cl 6 ( 12.06%) 0.3472*Al 1 s( 21.57%)p 3.48( 75.10%)d 0.15( 3.33%) 0.0000 -0.0018 0.4644 0.0059 0.0000 0.0009 -0.0011 0.0005 -0.5208 -0.0341 -0.0003 -0.6894 -0.0582 0.0006 -0.0024 0.1463 -0.0808 0.0731 ( 87.94%) 0.9378*Cl 6 s( 16.24%)p 5.14( 83.57%)d 0.01( 0.19%) 0.0000 -0.0002 0.4027 0.0159 0.0000 0.0016 0.0000 0.0000 0.7063 0.0033 0.0000 0.5803 -0.0038 0.0001 0.0001 0.0338 -0.0092 0.0258 4. (1.95469) BD ( 1)Al 1 -Br 7 ( 21.10%) 0.4593*Al 1 s( 28.13%)p 2.46( 69.25%)d 0.09( 2.62%) 0.0000 0.0002 -0.5303 -0.0064 0.0000 -0.6975 -0.0518 -0.0001 -0.4485 -0.0463 0.0000 0.0000 0.0000 -0.1201 0.0000 0.0000 -0.0764 0.0771 ( 78.90%) 0.8883*Br 7 s( 17.37%)p 4.76( 82.63%) -0.4167 0.0042 0.7144 0.0169 0.5618 0.0098 0.0000 0.0000 5. (1.96565) BD ( 1)Al 2 -Cl 3 ( 17.24%) 0.4152*Al 2 s( 28.70%)p 2.39( 68.63%)d 0.09( 2.68%) 0.0000 -0.0002 0.5356 -0.0099 0.0000 0.6924 0.0486 -0.0001 -0.4505 -0.0400 0.0000 0.0000 0.0000 -0.1202 0.0000 0.0000 0.0773 -0.0798 ( 82.76%) 0.9097*Cl 3 s( 23.39%)p 3.26( 76.37%)d 0.01( 0.23%) 0.0000 0.0000 0.4835 0.0118 0.0000 -0.6856 0.0178 0.0000 0.5415 -0.0090 0.0000 0.0000 0.0000 -0.0402 0.0000 0.0000 0.0117 -0.0239 6. (1.95413) BD ( 1)Al 2 -Cl 5 ( 12.06%) 0.3472*Al 2 s( 21.57%)p 3.48( 75.10%)d 0.15( 3.33%) 0.0000 0.0018 -0.4644 -0.0059 0.0000 0.0009 -0.0011 0.0005 -0.5208 -0.0341 -0.0003 -0.6894 -0.0582 -0.0006 0.0024 -0.1463 0.0808 -0.0731 ( 87.94%) 0.9378*Cl 5 s( 16.24%)p 5.14( 83.57%)d 0.01( 0.19%) 0.0000 0.0002 -0.4027 -0.0159 0.0000 0.0016 0.0000 0.0000 0.7063 0.0033 0.0000 0.5803 -0.0038 -0.0001 -0.0001 -0.0338 0.0092 -0.0258 7. (1.95413) BD ( 1)Al 2 -Cl 6 ( 12.06%) 0.3472*Al 2 s( 21.57%)p 3.48( 75.10%)d 0.15( 3.33%) 0.0000 0.0018 -0.4644 -0.0059 0.0000 0.0009 -0.0011 0.0005 -0.5208 -0.0341 0.0003 0.6894 0.0582 -0.0006 -0.0024 0.1463 0.0808 -0.0731 ( 87.94%) 0.9378*Cl 6 s( 16.24%)p 5.14( 83.57%)d 0.01( 0.19%) 0.0000 0.0002 -0.4027 -0.0159 0.0000 0.0016 0.0000 0.0000 0.7063 0.0033 0.0000 -0.5803 0.0038 -0.0001 0.0001 0.0338 0.0092 -0.0258 8. (1.95469) BD ( 1)Al 2 -Br 8 ( 21.10%) 0.4593*Al 2 s( 28.13%)p 2.46( 69.25%)d 0.09( 2.62%) 0.0000 -0.0002 0.5303 0.0064 0.0000 -0.6975 -0.0518 -0.0001 -0.4485 -0.0463 0.0000 0.0000 0.0000 0.1201 0.0000 0.0000 0.0764 -0.0771 ( 78.90%) 0.8883*Br 8 s( 17.37%)p 4.76( 82.63%) 0.4167 -0.0042 0.7144 0.0169 0.5618 0.0098 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. (1.99895) CR ( 2)Al 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0017 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0002 11. (1.99997) CR ( 3)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99987) CR ( 4)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0005 0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0001 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 -0.0004 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 14. (2.00000) CR ( 1)Al 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99895) CR ( 2)Al 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0017 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0002 16. (1.99997) CR ( 3)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99987) CR ( 4)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0005 0.0000 0.0000 0.0000 0.0000 1.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0001 18. (1.99993) CR ( 5)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0004 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 19. (2.00000) CR ( 1)Cl 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99981) CR ( 2)Cl 3 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99997) CR ( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 -1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99998) CR ( 4)Cl 3 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 23. (1.99999) CR ( 5)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (2.00000) CR ( 1)Cl 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99981) CR ( 2)Cl 4 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99997) CR ( 3)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.99998) CR ( 4)Cl 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 28. (1.99999) CR ( 5)Cl 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. (2.00000) CR ( 1)Cl 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. (1.99983) CR ( 2)Cl 5 s(100.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. (1.99999) CR ( 3)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. (1.99994) CR ( 4)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33. (1.99998) CR ( 5)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. (2.00000) CR ( 1)Cl 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. (1.99983) CR ( 2)Cl 6 s(100.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. (1.99999) CR ( 3)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. (1.99994) CR ( 4)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. (1.99998) CR ( 5)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. (1.98207) LP ( 1)Cl 3 s( 75.22%)p 0.33( 24.77%)d 0.00( 0.01%) 0.0000 -0.0003 0.8673 -0.0056 0.0001 0.4592 -0.0060 -0.0001 -0.1916 0.0047 0.0000 0.0000 0.0000 0.0083 0.0000 0.0000 -0.0054 0.0056 40. (1.93876) LP ( 2)Cl 3 s( 1.38%)p71.40( 98.56%)d 0.04( 0.06%) 0.0000 0.0000 0.1175 -0.0003 0.0001 -0.5630 -0.0043 0.0000 -0.8177 -0.0065 0.0000 0.0000 0.0000 0.0061 0.0000 0.0000 0.0231 0.0001 41. (1.93497) LP ( 3)Cl 3 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0101 0.0000 -0.0195 0.0143 0.0000 0.0000 42. (1.98207) LP ( 1)Cl 4 s( 75.22%)p 0.33( 24.77%)d 0.00( 0.01%) 0.0000 -0.0003 0.8673 -0.0056 -0.0001 -0.4592 0.0060 0.0001 0.1916 -0.0047 0.0000 0.0000 0.0000 0.0083 0.0000 0.0000 -0.0054 0.0056 43. (1.93876) LP ( 2)Cl 4 s( 1.38%)p71.40( 98.56%)d 0.04( 0.06%) 0.0000 0.0000 0.1175 -0.0003 -0.0001 0.5630 0.0043 0.0000 0.8177 0.0065 0.0000 0.0000 0.0000 0.0061 0.0000 0.0000 0.0231 0.0001 44. (1.93497) LP ( 3)Cl 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0101 0.0000 0.0195 -0.0143 0.0000 0.0000 45. (1.97694) LP ( 1)Cl 5 s( 67.57%)p 0.48( 32.41%)d 0.00( 0.02%) 0.0000 -0.0002 0.8219 -0.0145 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.5692 -0.0059 0.0000 0.0000 0.0000 -0.0012 -0.0156 46. (1.95074) LP ( 2)Cl 5 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.9997 0.0014 0.0000 -0.0022 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0245 0.0002 0.0000 0.0000 47. (1.97694) LP ( 1)Cl 6 s( 67.57%)p 0.48( 32.41%)d 0.00( 0.02%) 0.0000 -0.0002 0.8219 -0.0145 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.5692 0.0059 0.0000 0.0000 0.0000 -0.0012 -0.0156 48. (1.95074) LP ( 2)Cl 6 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.9997 0.0014 0.0000 -0.0022 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0245 -0.0002 0.0000 0.0000 49. (1.97841) LP ( 1)Br 7 s( 80.83%)p 0.24( 19.17%) 0.8990 0.0017 0.4153 0.0004 0.1387 0.0011 0.0000 0.0000 50. (1.93450) LP ( 2)Br 7 s( 1.80%)p54.50( 98.20%) 0.1342 -0.0006 -0.5630 0.0027 0.8155 -0.0053 0.0000 0.0000 51. (1.93057) LP ( 3)Br 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0085 52. (1.97841) LP ( 1)Br 8 s( 80.83%)p 0.24( 19.17%) 0.8990 0.0017 -0.4153 -0.0004 -0.1387 -0.0011 0.0000 0.0000 53. (1.93450) LP ( 2)Br 8 s( 1.80%)p54.50( 98.20%) 0.1342 -0.0006 0.5630 -0.0027 -0.8155 0.0053 0.0000 0.0000 54. (1.93057) LP ( 3)Br 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0085 55. (0.02557) RY*( 1)Al 1 s( 0.35%)p96.03( 34.09%)d99.99( 65.56%) 0.0000 0.0000 -0.0201 0.0561 0.0000 -0.0108 0.0382 0.0000 -0.2178 0.5402 0.0000 0.0000 0.0000 0.0332 0.0000 0.0000 0.7043 -0.3980 56. (0.02114) RY*( 2)Al 1 s( 0.00%)p 1.00( 28.66%)d 2.49( 71.34%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2204 -0.4879 0.0000 -0.0176 0.8444 0.0000 0.0000 57. (0.01854) RY*( 3)Al 1 s( 0.03%)p99.99( 42.90%)d99.99( 57.07%) 0.0000 0.0000 -0.0008 0.0171 0.0000 0.1757 -0.6308 0.0000 -0.0114 0.0091 0.0000 0.0000 0.0000 -0.7536 0.0000 0.0000 0.0429 -0.0313 58. (0.00677) RY*( 4)Al 1 s( 0.00%)p 1.00( 1.82%)d54.05( 98.18%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0040 -0.1347 0.0000 0.9893 -0.0562 0.0000 0.0000 59. (0.00577) RY*( 5)Al 1 s( 8.76%)p 3.31( 28.96%)d 7.11( 62.28%) 0.0000 0.0000 0.0086 0.2959 0.0000 -0.0269 -0.3231 0.0000 0.0157 -0.4291 0.0000 0.0000 0.0000 0.2791 0.0000 0.0000 0.5757 0.4620 60. (0.00446) RY*( 6)Al 1 s( 0.18%)p99.99( 43.01%)d99.99( 56.81%) 0.0000 0.0000 0.0051 0.0416 0.0000 0.0451 0.6535 0.0000 0.0287 0.0134 0.0000 0.0000 0.0000 -0.5410 0.0000 0.0000 0.2476 0.4627 61. (0.00312) RY*( 7)Al 1 s( 0.00%)p 1.00( 73.80%)d 0.36( 26.20%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0311 0.8585 0.0000 0.1449 0.4909 0.0000 0.0000 62. (0.00309) RY*( 8)Al 1 s( 9.71%)p 4.92( 47.73%)d 4.38( 42.56%) 0.0000 0.0000 -0.0028 0.3116 0.0000 0.0128 0.2531 0.0000 -0.0591 -0.6400 0.0000 0.0000 0.0000 -0.1776 0.0000 0.0000 0.0916 -0.6210 63. (0.00081) RY*( 9)Al 1 s( 81.00%)p 0.14( 10.95%)d 0.10( 8.04%) 0.0000 0.0000 -0.0048 0.9000 0.0000 -0.0130 -0.0028 0.0000 0.0364 0.3287 0.0000 0.0000 0.0000 0.0048 0.0000 0.0000 -0.2758 0.0659 64. (0.02557) RY*( 1)Al 2 s( 0.35%)p96.03( 34.09%)d99.99( 65.56%) 0.0000 0.0000 -0.0201 0.0561 0.0000 0.0108 -0.0382 0.0000 0.2178 -0.5402 0.0000 0.0000 0.0000 0.0332 0.0000 0.0000 0.7043 -0.3980 65. (0.02114) RY*( 2)Al 2 s( 0.00%)p 1.00( 28.66%)d 2.49( 71.34%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2204 0.4879 0.0000 -0.0176 0.8444 0.0000 0.0000 66. (0.01854) RY*( 3)Al 2 s( 0.03%)p99.99( 42.90%)d99.99( 57.07%) 0.0000 0.0000 -0.0008 0.0171 0.0000 -0.1757 0.6308 0.0000 0.0114 -0.0091 0.0000 0.0000 0.0000 -0.7536 0.0000 0.0000 0.0429 -0.0313 67. (0.00677) RY*( 4)Al 2 s( 0.00%)p 1.00( 1.82%)d54.05( 98.18%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0040 0.1347 0.0000 0.9893 -0.0562 0.0000 0.0000 68. (0.00577) RY*( 5)Al 2 s( 8.76%)p 3.31( 28.96%)d 7.11( 62.28%) 0.0000 0.0000 0.0086 0.2959 0.0000 0.0269 0.3231 0.0000 -0.0157 0.4291 0.0000 0.0000 0.0000 0.2791 0.0000 0.0000 0.5757 0.4620 69. (0.00446) RY*( 6)Al 2 s( 0.18%)p99.99( 43.01%)d99.99( 56.81%) 0.0000 0.0000 0.0051 0.0416 0.0000 -0.0451 -0.6535 0.0000 -0.0287 -0.0134 0.0000 0.0000 0.0000 -0.5410 0.0000 0.0000 0.2476 0.4627 70. (0.00312) RY*( 7)Al 2 s( 0.00%)p 1.00( 73.80%)d 0.36( 26.20%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0311 0.8585 0.0000 -0.1449 -0.4909 0.0000 0.0000 71. (0.00309) RY*( 8)Al 2 s( 9.71%)p 4.92( 47.73%)d 4.38( 42.56%) 0.0000 0.0000 -0.0028 0.3116 0.0000 -0.0128 -0.2531 0.0000 0.0591 0.6400 0.0000 0.0000 0.0000 -0.1776 0.0000 0.0000 0.0916 -0.6210 72. (0.00081) RY*( 9)Al 2 s( 81.00%)p 0.14( 10.95%)d 0.10( 8.04%) 0.0000 0.0000 -0.0048 0.9000 0.0000 0.0130 0.0028 0.0000 -0.0364 -0.3287 0.0000 0.0000 0.0000 0.0048 0.0000 0.0000 -0.2758 0.0659 73. (0.00047) RY*( 1)Cl 3 s( 66.67%)p 0.29( 19.41%)d 0.21( 13.92%) 0.0000 0.0000 -0.0018 0.8165 0.0000 0.0029 -0.2779 0.0000 -0.0128 0.3417 0.0000 0.0000 0.0000 -0.2845 0.0000 0.0000 -0.2405 0.0200 74. (0.00015) RY*( 2)Cl 3 s( 0.00%)p 1.00( 97.39%)d 0.03( 2.61%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0117 0.9868 0.0000 0.0311 0.1586 0.0000 0.0000 75. (0.00011) RY*( 3)Cl 3 s( 0.29%)p99.99( 86.37%)d46.26( 13.34%) 0.0000 0.0000 0.0005 0.0537 0.0000 0.0047 -0.7975 0.0000 0.0149 -0.4770 0.0000 0.0000 0.0000 0.0644 0.0000 0.0000 0.3393 -0.1190 76. (0.00009) RY*( 4)Cl 3 s( 1.57%)p12.68( 19.96%)d49.85( 78.47%) 77. (0.00006) RY*( 5)Cl 3 s( 0.00%)p 1.00( 0.63%)d99.99( 99.37%) 78. (0.00004) RY*( 6)Cl 3 s( 4.68%)p10.85( 50.80%)d 9.51( 44.52%) 79. (0.00001) RY*( 7)Cl 3 s( 0.00%)p 1.00( 2.04%)d47.93( 97.96%) 80. (0.00001) RY*( 8)Cl 3 s( 18.09%)p 0.53( 9.67%)d 3.99( 72.23%) 81. (0.00001) RY*( 9)Cl 3 s( 8.70%)p 1.62( 14.08%)d 8.88( 77.22%) 82. (0.00047) RY*( 1)Cl 4 s( 66.67%)p 0.29( 19.41%)d 0.21( 13.92%) 0.0000 0.0000 -0.0018 0.8165 0.0000 -0.0029 0.2779 0.0000 0.0128 -0.3417 0.0000 0.0000 0.0000 -0.2845 0.0000 0.0000 -0.2405 0.0200 83. (0.00015) RY*( 2)Cl 4 s( 0.00%)p 1.00( 97.39%)d 0.03( 2.61%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0117 0.9868 0.0000 -0.0311 -0.1586 0.0000 0.0000 84. (0.00011) RY*( 3)Cl 4 s( 0.29%)p99.99( 86.37%)d46.26( 13.34%) 0.0000 0.0000 0.0005 0.0537 0.0000 -0.0047 0.7975 0.0000 -0.0149 0.4770 0.0000 0.0000 0.0000 0.0644 0.0000 0.0000 0.3393 -0.1190 85. (0.00009) RY*( 4)Cl 4 s( 1.57%)p12.68( 19.96%)d49.85( 78.47%) 86. (0.00006) RY*( 5)Cl 4 s( 0.00%)p 1.00( 0.63%)d99.99( 99.37%) 87. (0.00004) RY*( 6)Cl 4 s( 4.68%)p10.85( 50.80%)d 9.51( 44.52%) 88. (0.00001) RY*( 7)Cl 4 s( 0.00%)p 1.00( 2.04%)d47.93( 97.96%) 89. (0.00001) RY*( 8)Cl 4 s( 18.09%)p 0.53( 9.67%)d 3.99( 72.23%) 90. (0.00001) RY*( 9)Cl 4 s( 8.70%)p 1.62( 14.08%)d 8.88( 77.22%) 91. (0.00090) RY*( 1)Cl 5 s( 71.90%)p 0.37( 26.62%)d 0.02( 1.48%) 0.0000 0.0000 -0.0024 0.8480 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0227 -0.5154 -0.0545 0.0000 0.0000 0.0218 0.1064 92. (0.00027) RY*( 2)Cl 5 s( 0.00%)p 1.00( 4.24%)d22.58( 95.76%) 0.0000 0.0000 0.0025 -0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0302 -0.2037 0.0297 0.0000 0.0000 -0.4722 -0.8566 93. (0.00024) RY*( 3)Cl 5 s( 0.00%)p 1.00( 70.92%)d 0.41( 29.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0137 0.7739 0.0000 -0.0063 -0.3316 0.0000 0.0000 0.0000 0.0000 -0.5138 -0.1637 0.0000 0.0000 94. (0.00020) RY*( 4)Cl 5 s( 0.00%)p 1.00( 1.00%)d98.93( 99.00%) 0.0000 0.0000 0.0006 0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0014 0.1000 -0.9934 0.0000 0.0000 -0.0059 -0.0550 95. (0.00019) RY*( 5)Cl 5 s( 0.00%)p 1.00( 64.20%)d 0.56( 35.80%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0011 0.4550 0.0000 0.0253 0.6590 0.0000 0.0000 0.0000 0.0000 0.0703 0.5942 0.0000 0.0000 96. (0.00012) RY*( 6)Cl 5 s( 0.00%)p 1.00( 23.32%)d 3.29( 76.68%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0203 0.4340 0.0000 -0.0085 -0.2106 0.0000 0.0000 0.0000 0.0000 0.8527 -0.1993 0.0000 0.0000 97. (0.00010) RY*( 7)Cl 5 s( 0.00%)p 1.00( 41.85%)d 1.39( 58.15%) 98. (0.00005) RY*( 8)Cl 5 s( 8.61%)p 3.01( 25.95%)d 7.60( 65.44%) 99. (0.00002) RY*( 9)Cl 5 s( 19.42%)p 2.18( 42.42%)d 1.96( 38.15%) 100. (0.00090) RY*( 1)Cl 6 s( 71.90%)p 0.37( 26.62%)d 0.02( 1.48%) 0.0000 0.0000 -0.0024 0.8480 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0227 0.5154 -0.0545 0.0000 0.0000 0.0218 0.1064 101. (0.00027) RY*( 2)Cl 6 s( 0.00%)p 1.00( 4.24%)d22.58( 95.76%) 0.0000 0.0000 0.0025 -0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0302 0.2037 0.0297 0.0000 0.0000 -0.4722 -0.8566 102. (0.00024) RY*( 3)Cl 6 s( 0.00%)p 1.00( 70.92%)d 0.41( 29.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0137 0.7739 0.0000 -0.0063 -0.3316 0.0000 0.0000 0.0000 0.0000 0.5138 0.1637 0.0000 0.0000 103. (0.00020) RY*( 4)Cl 6 s( 0.00%)p 1.00( 1.00%)d98.93( 99.00%) 0.0000 0.0000 0.0006 0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0014 -0.1000 -0.9934 0.0000 0.0000 -0.0059 -0.0550 104. (0.00019) RY*( 5)Cl 6 s( 0.00%)p 1.00( 64.20%)d 0.56( 35.80%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0011 0.4550 0.0000 0.0253 0.6590 0.0000 0.0000 0.0000 0.0000 -0.0703 -0.5942 0.0000 0.0000 105. (0.00012) RY*( 6)Cl 6 s( 0.00%)p 1.00( 23.32%)d 3.29( 76.68%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0203 -0.4340 0.0000 0.0085 0.2106 0.0000 0.0000 0.0000 0.0000 0.8527 -0.1993 0.0000 0.0000 106. (0.00010) RY*( 7)Cl 6 s( 0.00%)p 1.00( 41.85%)d 1.39( 58.15%) 107. (0.00005) RY*( 8)Cl 6 s( 8.61%)p 3.01( 25.95%)d 7.60( 65.44%) 108. (0.00002) RY*( 9)Cl 6 s( 19.42%)p 2.18( 42.42%)d 1.96( 38.15%) 109. (0.00010) RY*( 1)Br 7 s( 18.45%)p 4.42( 81.55%) 110. (0.00009) RY*( 2)Br 7 s( 0.00%)p 1.00(100.00%) 111. (0.00006) RY*( 3)Br 7 s( 4.63%)p20.59( 95.37%) 112. (0.00001) RY*( 4)Br 7 s( 76.92%)p 0.30( 23.08%) 113. (0.00010) RY*( 1)Br 8 s( 18.45%)p 4.42( 81.55%) 114. (0.00009) RY*( 2)Br 8 s( 0.00%)p 1.00(100.00%) 115. (0.00006) RY*( 3)Br 8 s( 4.63%)p20.59( 95.37%) 116. (0.00001) RY*( 4)Br 8 s( 76.92%)p 0.30( 23.08%) 117. (0.08432) BD*( 1)Al 1 -Cl 4 ( 82.76%) 0.9097*Al 1 s( 28.70%)p 2.39( 68.63%)d 0.09( 2.68%) 0.0000 -0.0002 0.5356 -0.0099 0.0000 -0.6924 -0.0486 0.0001 0.4505 0.0400 0.0000 0.0000 0.0000 -0.1202 0.0000 0.0000 0.0773 -0.0798 ( 17.24%) -0.4152*Cl 4 s( 23.39%)p 3.26( 76.37%)d 0.01( 0.23%) 0.0000 0.0000 0.4835 0.0118 0.0000 0.6856 -0.0178 0.0000 -0.5415 0.0090 0.0000 0.0000 0.0000 -0.0402 0.0000 0.0000 0.0117 -0.0239 118. (0.14488) BD*( 1)Al 1 -Cl 5 ( 87.94%) 0.9378*Al 1 s( 21.57%)p 3.48( 75.10%)d 0.15( 3.33%) 0.0000 -0.0018 0.4644 0.0059 0.0000 0.0009 -0.0011 0.0005 -0.5208 -0.0341 0.0003 0.6894 0.0582 0.0006 0.0024 -0.1463 -0.0808 0.0731 ( 12.06%) -0.3472*Cl 5 s( 16.24%)p 5.14( 83.57%)d 0.01( 0.19%) 0.0000 -0.0002 0.4027 0.0159 0.0000 0.0016 0.0000 0.0000 0.7063 0.0033 0.0000 -0.5803 0.0038 0.0001 -0.0001 -0.0338 -0.0092 0.0258 119. (0.14488) BD*( 1)Al 1 -Cl 6 ( 87.94%) 0.9378*Al 1 s( 21.57%)p 3.48( 75.10%)d 0.15( 3.33%) 0.0000 -0.0018 0.4644 0.0059 0.0000 0.0009 -0.0011 0.0005 -0.5208 -0.0341 -0.0003 -0.6894 -0.0582 0.0006 -0.0024 0.1463 -0.0808 0.0731 ( 12.06%) -0.3472*Cl 6 s( 16.24%)p 5.14( 83.57%)d 0.01( 0.19%) 0.0000 -0.0002 0.4027 0.0159 0.0000 0.0016 0.0000 0.0000 0.7063 0.0033 0.0000 0.5803 -0.0038 0.0001 0.0001 0.0338 -0.0092 0.0258 120. (0.07962) BD*( 1)Al 1 -Br 7 ( 78.90%) 0.8883*Al 1 s( 28.13%)p 2.46( 69.25%)d 0.09( 2.62%) 0.0000 0.0002 -0.5303 -0.0064 0.0000 -0.6975 -0.0518 -0.0001 -0.4485 -0.0463 0.0000 0.0000 0.0000 -0.1201 0.0000 0.0000 -0.0764 0.0771 ( 21.10%) -0.4593*Br 7 s( 17.37%)p 4.76( 82.63%) -0.4167 0.0042 0.7144 0.0169 0.5618 0.0098 0.0000 0.0000 121. (0.08432) BD*( 1)Al 2 -Cl 3 ( 82.76%) 0.9097*Al 2 s( 28.70%)p 2.39( 68.63%)d 0.09( 2.68%) 0.0000 -0.0002 0.5356 -0.0099 0.0000 0.6924 0.0486 -0.0001 -0.4505 -0.0400 0.0000 0.0000 0.0000 -0.1202 0.0000 0.0000 0.0773 -0.0798 ( 17.24%) -0.4152*Cl 3 s( 23.39%)p 3.26( 76.37%)d 0.01( 0.23%) 0.0000 0.0000 0.4835 0.0118 0.0000 -0.6856 0.0178 0.0000 0.5415 -0.0090 0.0000 0.0000 0.0000 -0.0402 0.0000 0.0000 0.0117 -0.0239 122. (0.14488) BD*( 1)Al 2 -Cl 5 ( 87.94%) 0.9378*Al 2 s( 21.57%)p 3.48( 75.10%)d 0.15( 3.33%) 0.0000 0.0018 -0.4644 -0.0059 0.0000 0.0009 -0.0011 0.0005 -0.5208 -0.0341 -0.0003 -0.6894 -0.0582 -0.0006 0.0024 -0.1463 0.0808 -0.0731 ( 12.06%) -0.3472*Cl 5 s( 16.24%)p 5.14( 83.57%)d 0.01( 0.19%) 0.0000 0.0002 -0.4027 -0.0159 0.0000 0.0016 0.0000 0.0000 0.7063 0.0033 0.0000 0.5803 -0.0038 -0.0001 -0.0001 -0.0338 0.0092 -0.0258 123. (0.14488) BD*( 1)Al 2 -Cl 6 ( 87.94%) 0.9378*Al 2 s( 21.57%)p 3.48( 75.10%)d 0.15( 3.33%) 0.0000 0.0018 -0.4644 -0.0059 0.0000 0.0009 -0.0011 0.0005 -0.5208 -0.0341 0.0003 0.6894 0.0582 -0.0006 -0.0024 0.1463 0.0808 -0.0731 ( 12.06%) -0.3472*Cl 6 s( 16.24%)p 5.14( 83.57%)d 0.01( 0.19%) 0.0000 0.0002 -0.4027 -0.0159 0.0000 0.0016 0.0000 0.0000 0.7063 0.0033 0.0000 -0.5803 0.0038 -0.0001 0.0001 0.0338 0.0092 -0.0258 124. (0.07962) BD*( 1)Al 2 -Br 8 ( 78.90%) 0.8883*Al 2 s( 28.13%)p 2.46( 69.25%)d 0.09( 2.62%) 0.0000 -0.0002 0.5303 0.0064 0.0000 -0.6975 -0.0518 -0.0001 -0.4485 -0.0463 0.0000 0.0000 0.0000 0.1201 0.0000 0.0000 0.0764 -0.0771 ( 21.10%) -0.4593*Br 8 s( 17.37%)p 4.76( 82.63%) 0.4167 -0.0042 0.7144 0.0169 0.5618 0.0098 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 4 90.0 145.7 -- -- -- 90.0 321.4 4.3 2. BD ( 1)Al 1 -Cl 5 39.8 270.0 36.6 270.0 3.2 129.1 89.9 11.2 3. BD ( 1)Al 1 -Cl 6 140.2 270.0 143.4 270.0 3.2 50.9 89.9 11.2 4. BD ( 1)Al 1 -Br 7 90.0 34.3 -- -- -- 90.0 218.0 3.7 5. BD ( 1)Al 2 -Cl 3 90.0 325.7 -- -- -- 90.0 141.4 4.3 6. BD ( 1)Al 2 -Cl 5 39.8 90.0 36.6 90.0 3.2 129.1 269.9 11.2 7. BD ( 1)Al 2 -Cl 6 140.2 90.0 143.4 90.0 3.2 50.9 269.9 11.2 8. BD ( 1)Al 2 -Br 8 90.0 214.3 -- -- -- 90.0 38.0 3.7 40. LP ( 2)Cl 3 -- -- 90.0 235.5 -- -- -- -- 41. LP ( 3)Cl 3 -- -- 0.0 0.0 -- -- -- -- 43. LP ( 2)Cl 4 -- -- 90.0 55.5 -- -- -- -- 44. LP ( 3)Cl 4 -- -- 0.0 0.0 -- -- -- -- 45. LP ( 1)Cl 5 -- -- 0.0 0.0 -- -- -- -- 46. LP ( 2)Cl 5 -- -- 90.0 359.9 -- -- -- -- 47. LP ( 1)Cl 6 -- -- 180.0 0.0 -- -- -- -- 48. LP ( 2)Cl 6 -- -- 90.0 359.9 -- -- -- -- 50. LP ( 2)Br 7 -- -- 90.0 124.7 -- -- -- -- 51. LP ( 3)Br 7 -- -- 0.0 0.0 -- -- -- -- 53. LP ( 2)Br 8 -- -- 90.0 304.7 -- -- -- -- 54. LP ( 3)Br 8 -- -- 0.0 0.0 -- -- -- -- 118. BD*( 1)Al 1 -Cl 5 39.8 270.0 36.6 270.0 3.2 129.1 89.9 11.2 119. BD*( 1)Al 1 -Cl 6 140.2 270.0 143.4 270.0 3.2 50.9 89.9 11.2 122. BD*( 1)Al 2 -Cl 5 39.8 90.0 36.6 90.0 3.2 129.1 269.9 11.2 123. BD*( 1)Al 2 -Cl 6 140.2 90.0 143.4 90.0 3.2 50.9 269.9 11.2 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Al 1 -Cl 4 / 55. RY*( 1)Al 1 0.56 1.05 0.022 1. BD ( 1)Al 1 -Cl 4 / 57. RY*( 3)Al 1 0.72 1.11 0.025 1. BD ( 1)Al 1 -Cl 4 /118. BD*( 1)Al 1 -Cl 5 1.86 0.64 0.032 1. BD ( 1)Al 1 -Cl 4 /119. BD*( 1)Al 1 -Cl 6 1.86 0.64 0.032 1. BD ( 1)Al 1 -Cl 4 /120. BD*( 1)Al 1 -Br 7 1.43 0.69 0.028 2. BD ( 1)Al 1 -Cl 5 / 56. RY*( 2)Al 1 0.54 1.04 0.021 2. BD ( 1)Al 1 -Cl 5 / 64. RY*( 1)Al 2 0.78 1.02 0.025 2. BD ( 1)Al 1 -Cl 5 / 68. RY*( 5)Al 2 0.67 1.00 0.023 2. BD ( 1)Al 1 -Cl 5 / 70. RY*( 7)Al 2 0.76 0.88 0.023 2. BD ( 1)Al 1 -Cl 5 /117. BD*( 1)Al 1 -Cl 4 1.81 0.68 0.032 2. BD ( 1)Al 1 -Cl 5 /119. BD*( 1)Al 1 -Cl 6 2.06 0.61 0.032 2. BD ( 1)Al 1 -Cl 5 /120. BD*( 1)Al 1 -Br 7 1.78 0.66 0.031 2. BD ( 1)Al 1 -Cl 5 /121. BD*( 1)Al 2 -Cl 3 0.61 0.68 0.018 2. BD ( 1)Al 1 -Cl 5 /122. BD*( 1)Al 2 -Cl 5 3.00 0.61 0.039 2. BD ( 1)Al 1 -Cl 5 /123. BD*( 1)Al 2 -Cl 6 2.81 0.61 0.038 2. BD ( 1)Al 1 -Cl 5 /124. BD*( 1)Al 2 -Br 8 0.77 0.66 0.020 3. BD ( 1)Al 1 -Cl 6 / 56. RY*( 2)Al 1 0.54 1.04 0.021 3. BD ( 1)Al 1 -Cl 6 / 64. RY*( 1)Al 2 0.78 1.02 0.025 3. BD ( 1)Al 1 -Cl 6 / 68. RY*( 5)Al 2 0.67 1.00 0.023 3. BD ( 1)Al 1 -Cl 6 / 70. RY*( 7)Al 2 0.76 0.88 0.023 3. BD ( 1)Al 1 -Cl 6 /117. BD*( 1)Al 1 -Cl 4 1.81 0.68 0.032 3. BD ( 1)Al 1 -Cl 6 /118. BD*( 1)Al 1 -Cl 5 2.06 0.61 0.032 3. BD ( 1)Al 1 -Cl 6 /120. BD*( 1)Al 1 -Br 7 1.78 0.66 0.031 3. BD ( 1)Al 1 -Cl 6 /121. BD*( 1)Al 2 -Cl 3 0.61 0.68 0.018 3. BD ( 1)Al 1 -Cl 6 /122. BD*( 1)Al 2 -Cl 5 2.81 0.61 0.038 3. BD ( 1)Al 1 -Cl 6 /123. BD*( 1)Al 2 -Cl 6 3.00 0.61 0.039 3. BD ( 1)Al 1 -Cl 6 /124. BD*( 1)Al 2 -Br 8 0.77 0.66 0.020 4. BD ( 1)Al 1 -Br 7 /117. BD*( 1)Al 1 -Cl 4 2.34 0.57 0.033 4. BD ( 1)Al 1 -Br 7 /118. BD*( 1)Al 1 -Cl 5 2.91 0.50 0.035 4. BD ( 1)Al 1 -Br 7 /119. BD*( 1)Al 1 -Cl 6 2.91 0.50 0.035 5. BD ( 1)Al 2 -Cl 3 / 64. RY*( 1)Al 2 0.56 1.05 0.022 5. BD ( 1)Al 2 -Cl 3 / 66. RY*( 3)Al 2 0.72 1.11 0.025 5. BD ( 1)Al 2 -Cl 3 /122. BD*( 1)Al 2 -Cl 5 1.86 0.64 0.032 5. BD ( 1)Al 2 -Cl 3 /123. BD*( 1)Al 2 -Cl 6 1.86 0.64 0.032 5. BD ( 1)Al 2 -Cl 3 /124. BD*( 1)Al 2 -Br 8 1.43 0.69 0.028 6. BD ( 1)Al 2 -Cl 5 / 55. RY*( 1)Al 1 0.78 1.02 0.025 6. BD ( 1)Al 2 -Cl 5 / 59. RY*( 5)Al 1 0.67 1.00 0.023 6. BD ( 1)Al 2 -Cl 5 / 61. RY*( 7)Al 1 0.76 0.88 0.023 6. BD ( 1)Al 2 -Cl 5 / 65. RY*( 2)Al 2 0.54 1.04 0.021 6. BD ( 1)Al 2 -Cl 5 /117. BD*( 1)Al 1 -Cl 4 0.61 0.68 0.018 6. BD ( 1)Al 2 -Cl 5 /118. BD*( 1)Al 1 -Cl 5 3.00 0.61 0.039 6. BD ( 1)Al 2 -Cl 5 /119. BD*( 1)Al 1 -Cl 6 2.81 0.61 0.038 6. BD ( 1)Al 2 -Cl 5 /120. BD*( 1)Al 1 -Br 7 0.77 0.66 0.020 6. BD ( 1)Al 2 -Cl 5 /121. BD*( 1)Al 2 -Cl 3 1.81 0.68 0.032 6. BD ( 1)Al 2 -Cl 5 /123. BD*( 1)Al 2 -Cl 6 2.06 0.61 0.032 6. BD ( 1)Al 2 -Cl 5 /124. BD*( 1)Al 2 -Br 8 1.78 0.66 0.031 7. BD ( 1)Al 2 -Cl 6 / 55. RY*( 1)Al 1 0.78 1.02 0.025 7. BD ( 1)Al 2 -Cl 6 / 59. RY*( 5)Al 1 0.67 1.00 0.023 7. BD ( 1)Al 2 -Cl 6 / 61. RY*( 7)Al 1 0.76 0.88 0.023 7. BD ( 1)Al 2 -Cl 6 / 65. RY*( 2)Al 2 0.54 1.04 0.021 7. BD ( 1)Al 2 -Cl 6 /117. BD*( 1)Al 1 -Cl 4 0.61 0.68 0.018 7. BD ( 1)Al 2 -Cl 6 /118. BD*( 1)Al 1 -Cl 5 2.81 0.61 0.038 7. BD ( 1)Al 2 -Cl 6 /119. BD*( 1)Al 1 -Cl 6 3.00 0.61 0.039 7. BD ( 1)Al 2 -Cl 6 /120. BD*( 1)Al 1 -Br 7 0.77 0.66 0.020 7. BD ( 1)Al 2 -Cl 6 /121. BD*( 1)Al 2 -Cl 3 1.81 0.68 0.032 7. BD ( 1)Al 2 -Cl 6 /122. BD*( 1)Al 2 -Cl 5 2.06 0.61 0.032 7. BD ( 1)Al 2 -Cl 6 /124. BD*( 1)Al 2 -Br 8 1.78 0.66 0.031 8. BD ( 1)Al 2 -Br 8 /121. BD*( 1)Al 2 -Cl 3 2.34 0.57 0.033 8. BD ( 1)Al 2 -Br 8 /122. BD*( 1)Al 2 -Cl 5 2.91 0.50 0.035 8. BD ( 1)Al 2 -Br 8 /123. BD*( 1)Al 2 -Cl 6 2.91 0.50 0.035 10. CR ( 2)Al 1 / 64. RY*( 1)Al 2 0.64 5.23 0.052 10. CR ( 2)Al 1 /122. BD*( 1)Al 2 -Cl 5 1.66 4.83 0.083 10. CR ( 2)Al 1 /123. BD*( 1)Al 2 -Cl 6 1.66 4.83 0.083 15. CR ( 2)Al 2 / 55. RY*( 1)Al 1 0.64 5.23 0.052 15. CR ( 2)Al 2 /118. BD*( 1)Al 1 -Cl 5 1.66 4.83 0.083 15. CR ( 2)Al 2 /119. BD*( 1)Al 1 -Cl 6 1.66 4.83 0.083 20. CR ( 2)Cl 3 / 64. RY*( 1)Al 2 0.73 10.31 0.078 20. CR ( 2)Cl 3 / 66. RY*( 3)Al 2 1.71 10.36 0.119 25. CR ( 2)Cl 4 / 55. RY*( 1)Al 1 0.73 10.31 0.078 25. CR ( 2)Cl 4 / 57. RY*( 3)Al 1 1.71 10.36 0.119 30. CR ( 2)Cl 5 / 55. RY*( 1)Al 1 0.59 10.63 0.071 30. CR ( 2)Cl 5 / 56. RY*( 2)Al 1 0.92 10.65 0.089 30. CR ( 2)Cl 5 / 64. RY*( 1)Al 2 0.59 10.63 0.071 30. CR ( 2)Cl 5 / 65. RY*( 2)Al 2 0.92 10.65 0.089 35. CR ( 2)Cl 6 / 55. RY*( 1)Al 1 0.59 10.63 0.071 35. CR ( 2)Cl 6 / 56. RY*( 2)Al 1 0.92 10.65 0.089 35. CR ( 2)Cl 6 / 64. RY*( 1)Al 2 0.59 10.63 0.071 35. CR ( 2)Cl 6 / 65. RY*( 2)Al 2 0.92 10.65 0.089 39. LP ( 1)Cl 3 / 64. RY*( 1)Al 2 0.69 1.30 0.027 39. LP ( 1)Cl 3 / 66. RY*( 3)Al 2 2.51 1.36 0.052 39. LP ( 1)Cl 3 / 69. RY*( 6)Al 2 0.71 1.24 0.027 39. LP ( 1)Cl 3 / 71. RY*( 8)Al 2 0.80 1.22 0.028 40. LP ( 2)Cl 3 / 64. RY*( 1)Al 2 2.68 0.74 0.040 40. LP ( 2)Cl 3 / 68. RY*( 5)Al 2 0.59 0.71 0.019 40. LP ( 2)Cl 3 /113. RY*( 1)Br 8 0.59 5.06 0.049 40. LP ( 2)Cl 3 /115. RY*( 3)Br 8 0.54 2.06 0.030 40. LP ( 2)Cl 3 /116. RY*( 4)Br 8 0.69 13.97 0.089 40. LP ( 2)Cl 3 /122. BD*( 1)Al 2 -Cl 5 2.13 0.33 0.024 40. LP ( 2)Cl 3 /123. BD*( 1)Al 2 -Cl 6 2.13 0.33 0.024 40. LP ( 2)Cl 3 /124. BD*( 1)Al 2 -Br 8 5.86 0.38 0.042 41. LP ( 3)Cl 3 / 65. RY*( 2)Al 2 1.18 0.74 0.027 41. LP ( 3)Cl 3 / 67. RY*( 4)Al 2 1.44 0.76 0.030 41. LP ( 3)Cl 3 /122. BD*( 1)Al 2 -Cl 5 5.23 0.32 0.037 41. LP ( 3)Cl 3 /123. BD*( 1)Al 2 -Cl 6 5.23 0.32 0.037 42. LP ( 1)Cl 4 / 55. RY*( 1)Al 1 0.69 1.30 0.027 42. LP ( 1)Cl 4 / 57. RY*( 3)Al 1 2.51 1.36 0.052 42. LP ( 1)Cl 4 / 60. RY*( 6)Al 1 0.71 1.24 0.027 42. LP ( 1)Cl 4 / 62. RY*( 8)Al 1 0.80 1.22 0.028 43. LP ( 2)Cl 4 / 55. RY*( 1)Al 1 2.68 0.74 0.040 43. LP ( 2)Cl 4 / 59. RY*( 5)Al 1 0.59 0.71 0.019 43. LP ( 2)Cl 4 /109. RY*( 1)Br 7 0.59 5.06 0.049 43. LP ( 2)Cl 4 /111. RY*( 3)Br 7 0.54 2.06 0.030 43. LP ( 2)Cl 4 /112. RY*( 4)Br 7 0.69 13.97 0.089 43. LP ( 2)Cl 4 /118. BD*( 1)Al 1 -Cl 5 2.13 0.33 0.024 43. LP ( 2)Cl 4 /119. BD*( 1)Al 1 -Cl 6 2.13 0.33 0.024 43. LP ( 2)Cl 4 /120. BD*( 1)Al 1 -Br 7 5.86 0.38 0.042 44. LP ( 3)Cl 4 / 56. RY*( 2)Al 1 1.18 0.74 0.027 44. LP ( 3)Cl 4 / 58. RY*( 4)Al 1 1.44 0.76 0.030 44. LP ( 3)Cl 4 /118. BD*( 1)Al 1 -Cl 5 5.23 0.32 0.037 44. LP ( 3)Cl 4 /119. BD*( 1)Al 1 -Cl 6 5.23 0.32 0.037 45. LP ( 1)Cl 5 / 55. RY*( 1)Al 1 0.69 1.32 0.027 45. LP ( 1)Cl 5 / 56. RY*( 2)Al 1 1.44 1.33 0.039 45. LP ( 1)Cl 5 / 64. RY*( 1)Al 2 0.69 1.32 0.027 45. LP ( 1)Cl 5 / 65. RY*( 2)Al 2 1.44 1.33 0.039 45. LP ( 1)Cl 5 /118. BD*( 1)Al 1 -Cl 5 0.84 0.91 0.025 45. LP ( 1)Cl 5 /122. BD*( 1)Al 2 -Cl 5 0.84 0.91 0.025 46. LP ( 2)Cl 5 / 57. RY*( 3)Al 1 0.52 0.86 0.019 46. LP ( 2)Cl 5 / 66. RY*( 3)Al 2 0.52 0.86 0.019 46. LP ( 2)Cl 5 /117. BD*( 1)Al 1 -Cl 4 2.26 0.46 0.029 46. LP ( 2)Cl 5 /120. BD*( 1)Al 1 -Br 7 2.52 0.44 0.030 46. LP ( 2)Cl 5 /121. BD*( 1)Al 2 -Cl 3 2.26 0.46 0.029 46. LP ( 2)Cl 5 /124. BD*( 1)Al 2 -Br 8 2.52 0.44 0.030 47. LP ( 1)Cl 6 / 55. RY*( 1)Al 1 0.69 1.32 0.027 47. LP ( 1)Cl 6 / 56. RY*( 2)Al 1 1.44 1.33 0.039 47. LP ( 1)Cl 6 / 64. RY*( 1)Al 2 0.69 1.32 0.027 47. LP ( 1)Cl 6 / 65. RY*( 2)Al 2 1.44 1.33 0.039 47. LP ( 1)Cl 6 /119. BD*( 1)Al 1 -Cl 6 0.84 0.91 0.025 47. LP ( 1)Cl 6 /123. BD*( 1)Al 2 -Cl 6 0.84 0.91 0.025 48. LP ( 2)Cl 6 / 57. RY*( 3)Al 1 0.52 0.86 0.019 48. LP ( 2)Cl 6 / 66. RY*( 3)Al 2 0.52 0.86 0.019 48. LP ( 2)Cl 6 /117. BD*( 1)Al 1 -Cl 4 2.26 0.46 0.029 48. LP ( 2)Cl 6 /120. BD*( 1)Al 1 -Br 7 2.52 0.44 0.030 48. LP ( 2)Cl 6 /121. BD*( 1)Al 2 -Cl 3 2.26 0.46 0.029 48. LP ( 2)Cl 6 /124. BD*( 1)Al 2 -Br 8 2.52 0.44 0.030 49. LP ( 1)Br 7 / 55. RY*( 1)Al 1 1.01 1.03 0.029 49. LP ( 1)Br 7 / 57. RY*( 3)Al 1 2.05 1.09 0.042 49. LP ( 1)Br 7 / 59. RY*( 5)Al 1 1.02 1.00 0.029 49. LP ( 1)Br 7 /109. RY*( 1)Br 7 1.00 5.35 0.066 49. LP ( 1)Br 7 /111. RY*( 3)Br 7 0.68 2.35 0.036 49. LP ( 1)Br 7 /112. RY*( 4)Br 7 1.15 14.26 0.115 49. LP ( 1)Br 7 /120. BD*( 1)Al 1 -Br 7 0.58 0.67 0.018 50. LP ( 2)Br 7 / 55. RY*( 1)Al 1 1.55 0.71 0.030 50. LP ( 2)Br 7 /117. BD*( 1)Al 1 -Cl 4 5.12 0.37 0.039 50. LP ( 2)Br 7 /118. BD*( 1)Al 1 -Cl 5 1.95 0.30 0.022 50. LP ( 2)Br 7 /119. BD*( 1)Al 1 -Cl 6 1.95 0.30 0.022 51. LP ( 3)Br 7 / 56. RY*( 2)Al 1 0.96 0.72 0.024 51. LP ( 3)Br 7 / 58. RY*( 4)Al 1 0.87 0.73 0.023 51. LP ( 3)Br 7 /118. BD*( 1)Al 1 -Cl 5 5.08 0.29 0.035 51. LP ( 3)Br 7 /119. BD*( 1)Al 1 -Cl 6 5.08 0.29 0.035 52. LP ( 1)Br 8 / 64. RY*( 1)Al 2 1.01 1.03 0.029 52. LP ( 1)Br 8 / 66. RY*( 3)Al 2 2.05 1.09 0.042 52. LP ( 1)Br 8 / 68. RY*( 5)Al 2 1.02 1.00 0.029 52. LP ( 1)Br 8 /113. RY*( 1)Br 8 1.00 5.35 0.066 52. LP ( 1)Br 8 /115. RY*( 3)Br 8 0.68 2.35 0.036 52. LP ( 1)Br 8 /116. RY*( 4)Br 8 1.15 14.26 0.115 52. LP ( 1)Br 8 /124. BD*( 1)Al 2 -Br 8 0.58 0.67 0.018 53. LP ( 2)Br 8 / 64. RY*( 1)Al 2 1.55 0.71 0.030 53. LP ( 2)Br 8 /121. BD*( 1)Al 2 -Cl 3 5.12 0.37 0.039 53. LP ( 2)Br 8 /122. BD*( 1)Al 2 -Cl 5 1.95 0.30 0.022 53. LP ( 2)Br 8 /123. BD*( 1)Al 2 -Cl 6 1.95 0.30 0.022 54. LP ( 3)Br 8 / 65. RY*( 2)Al 2 0.96 0.72 0.024 54. LP ( 3)Br 8 / 67. RY*( 4)Al 2 0.87 0.73 0.023 54. LP ( 3)Br 8 /122. BD*( 1)Al 2 -Cl 5 5.08 0.29 0.035 54. LP ( 3)Br 8 /123. BD*( 1)Al 2 -Cl 6 5.08 0.29 0.035 118. BD*( 1)Al 1 -Cl 5 / 55. RY*( 1)Al 1 1.19 0.41 0.067 118. BD*( 1)Al 1 -Cl 5 / 56. RY*( 2)Al 1 2.58 0.42 0.102 118. BD*( 1)Al 1 -Cl 5 / 95. RY*( 5)Cl 5 0.84 0.59 0.074 118. BD*( 1)Al 1 -Cl 5 /117. BD*( 1)Al 1 -Cl 4 3.62 0.07 0.042 118. BD*( 1)Al 1 -Cl 5 /120. BD*( 1)Al 1 -Br 7 4.84 0.05 0.043 119. BD*( 1)Al 1 -Cl 6 / 55. RY*( 1)Al 1 1.19 0.41 0.067 119. BD*( 1)Al 1 -Cl 6 / 56. RY*( 2)Al 1 2.58 0.42 0.102 119. BD*( 1)Al 1 -Cl 6 /104. RY*( 5)Cl 6 0.84 0.59 0.074 119. BD*( 1)Al 1 -Cl 6 /117. BD*( 1)Al 1 -Cl 4 3.62 0.07 0.042 119. BD*( 1)Al 1 -Cl 6 /120. BD*( 1)Al 1 -Br 7 4.84 0.05 0.043 122. BD*( 1)Al 2 -Cl 5 / 64. RY*( 1)Al 2 1.19 0.41 0.067 122. BD*( 1)Al 2 -Cl 5 / 65. RY*( 2)Al 2 2.58 0.42 0.102 122. BD*( 1)Al 2 -Cl 5 / 95. RY*( 5)Cl 5 0.84 0.59 0.074 122. BD*( 1)Al 2 -Cl 5 /121. BD*( 1)Al 2 -Cl 3 3.62 0.07 0.042 122. BD*( 1)Al 2 -Cl 5 /124. BD*( 1)Al 2 -Br 8 4.84 0.05 0.043 123. BD*( 1)Al 2 -Cl 6 / 64. RY*( 1)Al 2 1.19 0.41 0.067 123. BD*( 1)Al 2 -Cl 6 / 65. RY*( 2)Al 2 2.58 0.42 0.102 123. BD*( 1)Al 2 -Cl 6 /104. RY*( 5)Cl 6 0.84 0.59 0.074 123. BD*( 1)Al 2 -Cl 6 /121. BD*( 1)Al 2 -Cl 3 3.62 0.07 0.042 123. BD*( 1)Al 2 -Cl 6 /124. BD*( 1)Al 2 -Br 8 4.84 0.05 0.043 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Al2Cl4Br2) 1. BD ( 1)Al 1 -Cl 4 1.96565 -0.65840 118(g),119(g),120(g),57(g) 55(g) 2. BD ( 1)Al 1 -Cl 5 1.95413 -0.62932 122(g),123(v),119(g),117(g) 120(g),64(v),124(v),70(v) 68(v),121(v),56(g) 3. BD ( 1)Al 1 -Cl 6 1.95413 -0.62932 123(g),122(v),118(g),117(g) 120(g),64(v),124(v),70(v) 68(v),121(v),56(g) 4. BD ( 1)Al 1 -Br 7 1.95469 -0.51503 118(g),119(g),117(g) 5. BD ( 1)Al 2 -Cl 3 1.96565 -0.65840 122(g),123(g),124(g),66(g) 64(g) 6. BD ( 1)Al 2 -Cl 5 1.95413 -0.62932 118(g),119(v),123(g),121(g) 124(g),55(v),120(v),61(v) 59(v),117(v),65(g) 7. BD ( 1)Al 2 -Cl 6 1.95413 -0.62932 119(g),118(v),122(g),121(g) 124(g),55(v),120(v),61(v) 59(v),117(v),65(g) 8. BD ( 1)Al 2 -Br 8 1.95469 -0.51503 122(g),123(g),121(g) 9. CR ( 1)Al 1 2.00000 -55.59280 10. CR ( 2)Al 1 1.99895 -4.84352 122(v),123(v),64(r) 11. CR ( 3)Al 1 1.99997 -2.82318 12. CR ( 4)Al 1 1.99987 -2.82528 13. CR ( 5)Al 1 1.99993 -2.82634 14. CR ( 1)Al 2 2.00000 -55.59280 15. CR ( 2)Al 2 1.99895 -4.84352 118(v),119(v),55(r) 16. CR ( 3)Al 2 1.99997 -2.82318 17. CR ( 4)Al 2 1.99987 -2.82528 18. CR ( 5)Al 2 1.99993 -2.82634 19. CR ( 1)Cl 3 2.00000 -100.74863 20. CR ( 2)Cl 3 1.99981 -9.91570 66(v),64(v) 21. CR ( 3)Cl 3 1.99997 -7.22425 22. CR ( 4)Cl 3 1.99998 -7.22310 23. CR ( 5)Cl 3 1.99999 -7.22128 24. CR ( 1)Cl 4 2.00000 -100.74863 25. CR ( 2)Cl 4 1.99981 -9.91570 57(v),55(v) 26. CR ( 3)Cl 4 1.99997 -7.22425 27. CR ( 4)Cl 4 1.99998 -7.22310 28. CR ( 5)Cl 4 1.99999 -7.22128 29. CR ( 1)Cl 5 2.00000 -100.57661 30. CR ( 2)Cl 5 1.99983 -10.23913 56(v),65(v),55(v),64(v) 31. CR ( 3)Cl 5 1.99999 -7.29814 32. CR ( 4)Cl 5 1.99994 -7.30152 33. CR ( 5)Cl 5 1.99998 -7.30303 34. CR ( 1)Cl 6 2.00000 -100.57661 35. CR ( 2)Cl 6 1.99983 -10.23913 56(v),65(v),55(v),64(v) 36. CR ( 3)Cl 6 1.99999 -7.29814 37. CR ( 4)Cl 6 1.99994 -7.30152 38. CR ( 5)Cl 6 1.99998 -7.30303 39. LP ( 1)Cl 3 1.98207 -0.91340 66(v),71(v),69(v),64(v) 40. LP ( 2)Cl 3 1.93876 -0.34568 124(v),64(v),122(v),123(v) 116(r),113(r),68(v),115(r) 41. LP ( 3)Cl 3 1.93497 -0.33728 122(v),123(v),67(v),65(v) 42. LP ( 1)Cl 4 1.98207 -0.91340 57(v),62(v),60(v),55(v) 43. LP ( 2)Cl 4 1.93876 -0.34568 120(v),55(v),118(v),119(v) 112(r),109(r),59(v),111(r) 44. LP ( 3)Cl 4 1.93497 -0.33728 118(v),119(v),58(v),56(v) 45. LP ( 1)Cl 5 1.97694 -0.92437 56(v),65(v),118(g),122(g) 55(v),64(v) 46. LP ( 2)Cl 5 1.95074 -0.40873 120(v),124(v),117(v),121(v) 57(v),66(v) 47. LP ( 1)Cl 6 1.97694 -0.92437 56(v),65(v),119(g),123(g) 55(v),64(v) 48. LP ( 2)Cl 6 1.95074 -0.40873 120(v),124(v),117(v),121(v) 57(v),66(v) 49. LP ( 1)Br 7 1.97841 -0.63630 57(v),112(g),59(v),55(v) 109(g),111(g),120(g) 50. LP ( 2)Br 7 1.93450 -0.31452 117(v),118(v),119(v),55(v) 51. LP ( 3)Br 7 1.93057 -0.30900 118(v),119(v),56(v),58(v) 52. LP ( 1)Br 8 1.97841 -0.63630 66(v),116(g),68(v),64(v) 113(g),115(g),124(g) 53. LP ( 2)Br 8 1.93450 -0.31452 121(v),122(v),123(v),64(v) 54. LP ( 3)Br 8 1.93057 -0.30900 122(v),123(v),65(v),67(v) 55. RY*( 1)Al 1 0.02557 0.39111 56. RY*( 2)Al 1 0.02114 0.40648 57. RY*( 3)Al 1 0.01854 0.44886 58. RY*( 4)Al 1 0.00677 0.42108 59. RY*( 5)Al 1 0.00577 0.36823 60. RY*( 6)Al 1 0.00446 0.32894 61. RY*( 7)Al 1 0.00312 0.24687 62. RY*( 8)Al 1 0.00309 0.30320 63. RY*( 9)Al 1 0.00081 0.22224 64. RY*( 1)Al 2 0.02557 0.39111 65. RY*( 2)Al 2 0.02114 0.40648 66. RY*( 3)Al 2 0.01854 0.44886 67. RY*( 4)Al 2 0.00677 0.42108 68. RY*( 5)Al 2 0.00577 0.36823 69. RY*( 6)Al 2 0.00446 0.32894 70. RY*( 7)Al 2 0.00312 0.24687 71. RY*( 8)Al 2 0.00309 0.30320 72. RY*( 9)Al 2 0.00081 0.22224 73. RY*( 1)Cl 3 0.00047 0.79431 74. RY*( 2)Cl 3 0.00015 0.52170 75. RY*( 3)Cl 3 0.00011 0.63834 76. RY*( 4)Cl 3 0.00009 0.80692 77. RY*( 5)Cl 3 0.00006 0.85370 78. RY*( 6)Cl 3 0.00004 0.58707 79. RY*( 7)Cl 3 0.00001 0.85077 80. RY*( 8)Cl 3 0.00001 0.79061 81. RY*( 9)Cl 3 0.00001 0.79681 82. RY*( 1)Cl 4 0.00047 0.79431 83. RY*( 2)Cl 4 0.00015 0.52170 84. RY*( 3)Cl 4 0.00011 0.63834 85. RY*( 4)Cl 4 0.00009 0.80692 86. RY*( 5)Cl 4 0.00006 0.85370 87. RY*( 6)Cl 4 0.00004 0.58707 88. RY*( 7)Cl 4 0.00001 0.85077 89. RY*( 8)Cl 4 0.00001 0.79061 90. RY*( 9)Cl 4 0.00001 0.79681 91. RY*( 1)Cl 5 0.00090 0.72185 92. RY*( 2)Cl 5 0.00027 0.74256 93. RY*( 3)Cl 5 0.00024 0.60399 94. RY*( 4)Cl 5 0.00020 0.78432 95. RY*( 5)Cl 5 0.00019 0.57240 96. RY*( 6)Cl 5 0.00012 0.67164 97. RY*( 7)Cl 5 0.00010 0.89408 98. RY*( 8)Cl 5 0.00005 0.64094 99. RY*( 9)Cl 5 0.00002 0.64137 100. RY*( 1)Cl 6 0.00090 0.72185 101. RY*( 2)Cl 6 0.00027 0.74256 102. RY*( 3)Cl 6 0.00024 0.60399 103. RY*( 4)Cl 6 0.00020 0.78432 104. RY*( 5)Cl 6 0.00019 0.57240 105. RY*( 6)Cl 6 0.00012 0.67164 106. RY*( 7)Cl 6 0.00010 0.89408 107. RY*( 8)Cl 6 0.00005 0.64094 108. RY*( 9)Cl 6 0.00002 0.64137 109. RY*( 1)Br 7 0.00010 4.70957 110. RY*( 2)Br 7 0.00009 0.55359 111. RY*( 3)Br 7 0.00006 1.71326 112. RY*( 4)Br 7 0.00001 13.62553 113. RY*( 1)Br 8 0.00010 4.70957 114. RY*( 2)Br 8 0.00009 0.55359 115. RY*( 3)Br 8 0.00006 1.71326 116. RY*( 4)Br 8 0.00001 13.62553 117. BD*( 1)Al 1 -Cl 4 0.08432 0.05244 118. BD*( 1)Al 1 -Cl 5 0.14488 -0.01728 123(v),119(g),122(g),120(g) 117(g),56(g),55(g),95(g) 119. BD*( 1)Al 1 -Cl 6 0.14488 -0.01728 118(g),123(g),122(v),120(g) 117(g),56(g),55(g),104(g) 120. BD*( 1)Al 1 -Br 7 0.07962 0.03538 121. BD*( 1)Al 2 -Cl 3 0.08432 0.05244 122. BD*( 1)Al 2 -Cl 5 0.14488 -0.01728 123(g),118(g),119(v),124(g) 121(g),65(g),64(g),95(g) 123. BD*( 1)Al 2 -Cl 6 0.14488 -0.01728 118(v),119(g),122(g),124(g) 121(g),65(g),64(g),104(g) 124. BD*( 1)Al 2 -Br 8 0.07962 0.03538 ------------------------------- Total Lewis 162.90751 ( 99.3338%) Valence non-Lewis 0.90742 ( 0.5533%) Rydberg non-Lewis 0.18507 ( 0.1128%) ------------------------------- Total unit 1 164.00000 (100.0000%) Charge unit 1 0.00000 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 699 LenP2D= 4144. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.017282785 0.034084817 0.000000000 2 13 0.017282785 -0.034084817 0.000000000 3 17 -0.027992451 0.012377961 0.000000000 4 17 0.027992451 -0.012377961 0.000000000 5 17 0.000000000 0.000000000 -0.032594426 6 17 0.000000000 0.000000000 0.032594426 7 35 -0.009813023 -0.022168182 0.000000000 8 35 0.009813023 0.022168182 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.034084817 RMS 0.018365232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030108101 RMS 0.013059830 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 0.07448 0.08882 0.08882 0.12310 Eigenvalues --- 0.12310 0.12995 0.13128 0.13911 0.14677 Eigenvalues --- 0.16285 0.16285 0.16285 0.16285 0.16839 Eigenvalues --- 0.18502 0.18502 0.25000 RFO step: Lambda=-3.21002860D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.712 Iteration 1 RMS(Cart)= 0.04902226 RMS(Int)= 0.00101797 Iteration 2 RMS(Cart)= 0.00112323 RMS(Int)= 0.00033723 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00033723 ClnCor: largest displacement from symmetrization is 1.00D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.17634 -0.03011 0.00000 -0.09878 -0.09878 4.07756 R2 4.48305 -0.01277 0.00000 -0.05861 -0.05861 4.42444 R3 4.48305 -0.01277 0.00000 -0.05861 -0.05861 4.42444 R4 4.51645 -0.02379 0.00000 -0.14015 -0.14015 4.37629 R5 4.17634 -0.03011 0.00000 -0.09878 -0.09878 4.07756 R6 4.48305 -0.01277 0.00000 -0.05861 -0.05861 4.42444 R7 4.48305 -0.01277 0.00000 -0.05861 -0.05861 4.42444 R8 4.51645 -0.02379 0.00000 -0.14015 -0.14015 4.37629 A1 1.93907 0.00136 0.00000 -0.00227 -0.00293 1.93614 A2 1.93907 0.00136 0.00000 -0.00227 -0.00293 1.93614 A3 1.94550 0.01012 0.00000 0.04826 0.04801 1.99351 A4 1.75403 -0.01931 0.00000 -0.05634 -0.05668 1.69735 A5 1.93911 0.00186 0.00000 0.00107 0.00058 1.93969 A6 1.93911 0.00186 0.00000 0.00107 0.00058 1.93969 A7 1.93907 0.00136 0.00000 -0.00227 -0.00293 1.93614 A8 1.93907 0.00136 0.00000 -0.00227 -0.00293 1.93614 A9 1.94550 0.01012 0.00000 0.04826 0.04801 1.99351 A10 1.75403 -0.01931 0.00000 -0.05634 -0.05668 1.69735 A11 1.93911 0.00186 0.00000 0.00107 0.00058 1.93969 A12 1.93911 0.00186 0.00000 0.00107 0.00058 1.93969 A13 1.38756 0.01931 0.00000 0.05634 0.05668 1.44424 A14 1.38756 0.01931 0.00000 0.05634 0.05668 1.44424 D1 2.05326 -0.00816 0.00000 -0.03355 -0.03324 2.02002 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -2.05332 0.00738 0.00000 0.02834 0.02815 -2.02517 D4 -2.05326 0.00816 0.00000 0.03355 0.03324 -2.02002 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 2.05332 -0.00738 0.00000 -0.02834 -0.02815 2.02517 D7 2.05326 -0.00816 0.00000 -0.03355 -0.03324 2.02002 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -2.05332 0.00738 0.00000 0.02834 0.02815 -2.02517 D10 -2.05326 0.00816 0.00000 0.03355 0.03324 -2.02002 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.05332 -0.00738 0.00000 -0.02834 -0.02815 2.02517 Item Value Threshold Converged? Maximum Force 0.030108 0.000450 NO RMS Force 0.013060 0.000300 NO Maximum Displacement 0.126600 0.001800 NO RMS Displacement 0.049227 0.001200 NO Predicted change in Energy=-1.627289D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.545932 1.448066 0.000000 2 13 0 0.545932 -1.448066 0.000000 3 17 0 2.656047 -1.898973 0.000000 4 17 0 -2.656047 1.898973 0.000000 5 17 0 0.000000 0.000000 1.756934 6 17 0 0.000000 0.000000 -1.756934 7 35 0 0.824484 3.314896 0.000000 8 35 0 -0.824484 -3.314896 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.095118 0.000000 3 Cl 4.631992 2.157754 0.000000 4 Cl 2.157754 4.631992 6.530141 0.000000 5 Cl 2.341315 2.341315 3.707763 3.707763 0.000000 6 Cl 2.341315 2.341315 3.707763 3.707763 3.513869 7 Br 2.315835 4.771100 5.526215 3.757517 3.841240 8 Br 4.771100 2.315835 3.757517 5.526215 3.841240 6 7 8 6 Cl 0.000000 7 Br 3.841240 0.000000 8 Br 3.841240 6.831781 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.547559 0.000000 2 13 0 0.000000 -1.547559 0.000000 3 17 0 1.815390 -2.713862 0.000000 4 17 0 -1.815390 2.713862 0.000000 5 17 0 0.000000 0.000000 1.756934 6 17 0 0.000000 0.000000 -1.756934 7 35 0 1.940874 2.810928 0.000000 8 35 0 -1.940874 -2.810928 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6075938 0.2181642 0.1860399 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 45 symmetry adapted cartesian basis functions of AG symmetry. There are 20 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 42 symmetry adapted cartesian basis functions of BU symmetry. There are 42 symmetry adapted basis functions of AG symmetry. There are 20 symmetry adapted basis functions of BG symmetry. There are 22 symmetry adapted basis functions of AU symmetry. There are 40 symmetry adapted basis functions of BU symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 806.9673717283 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4183. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 4.95D-03 NBF= 42 20 22 40 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 42 20 22 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mg4417\Documents\Year 2 Labs\Term 3 Inorganic\Project\Pseudo_Br_only\Br Trans\br_trans_opt_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000639 Ang= -0.07 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (AU) (AG) (BU) (BG) (BU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (AG) (BU) (BG) (AU) (BU) (AG) (BG) (BU) (AG) (BU) (AU) (AG) (BU) (BG) (AU) (BG) (AG) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+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 symmetry-blocked form, NReq=37730512. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40541921 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0098 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4183. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.013355371 0.018123379 0.000000000 2 13 0.013355371 -0.018123379 0.000000000 3 17 -0.016829945 0.008098069 0.000000000 4 17 0.016829945 -0.008098069 0.000000000 5 17 0.000000000 0.000000000 -0.022415906 6 17 0.000000000 0.000000000 0.022415906 7 35 -0.002789211 -0.009929175 0.000000000 8 35 0.002789211 0.009929175 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.022415906 RMS 0.011047208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018153476 RMS 0.008234415 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= -1.84D-02 DEPred=-1.63D-02 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 3.12D-01 DXNew= 5.0454D-01 9.3736D-01 Trust test= 1.13D+00 RLast= 3.12D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.08133 0.08797 0.08882 0.10910 Eigenvalues --- 0.12310 0.13039 0.13242 0.13336 0.14806 Eigenvalues --- 0.15431 0.15431 0.15460 0.15460 0.17064 Eigenvalues --- 0.17672 0.18502 0.23858 RFO step: Lambda=-3.93290611D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of 1.14343. Iteration 1 RMS(Cart)= 0.07308570 RMS(Int)= 0.00343403 Iteration 2 RMS(Cart)= 0.00317328 RMS(Int)= 0.00165587 Iteration 3 RMS(Cart)= 0.00000488 RMS(Int)= 0.00165586 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00165586 ClnCor: largest displacement from symmetrization is 6.86D-08 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.07756 -0.01815 -0.11295 -0.02781 -0.14076 3.93680 R2 4.42444 -0.00846 -0.06702 -0.02541 -0.09242 4.33202 R3 4.42444 -0.00846 -0.06702 -0.02541 -0.09242 4.33202 R4 4.37629 -0.00965 -0.16025 0.08880 -0.07145 4.30484 R5 4.07756 -0.01815 -0.11295 -0.02781 -0.14076 3.93680 R6 4.42444 -0.00846 -0.06702 -0.02541 -0.09242 4.33202 R7 4.42444 -0.00846 -0.06702 -0.02541 -0.09242 4.33202 R8 4.37629 -0.00965 -0.16025 0.08880 -0.07145 4.30484 A1 1.93614 0.00042 -0.00336 -0.00605 -0.01269 1.92345 A2 1.93614 0.00042 -0.00336 -0.00605 -0.01269 1.92345 A3 1.99351 0.00782 0.05490 0.03885 0.09258 2.08609 A4 1.69735 -0.01395 -0.06481 -0.03955 -0.10592 1.59143 A5 1.93969 0.00102 0.00066 0.00020 -0.00132 1.93838 A6 1.93969 0.00102 0.00066 0.00020 -0.00132 1.93838 A7 1.93614 0.00042 -0.00336 -0.00605 -0.01269 1.92345 A8 1.93614 0.00042 -0.00336 -0.00605 -0.01269 1.92345 A9 1.99351 0.00782 0.05490 0.03885 0.09258 2.08609 A10 1.69735 -0.01395 -0.06481 -0.03955 -0.10592 1.59143 A11 1.93969 0.00102 0.00066 0.00020 -0.00132 1.93838 A12 1.93969 0.00102 0.00066 0.00020 -0.00132 1.93838 A13 1.44424 0.01395 0.06481 0.03955 0.10592 1.55016 A14 1.44424 0.01395 0.06481 0.03955 0.10592 1.55016 D1 2.02002 -0.00617 -0.03801 -0.02796 -0.06405 1.95597 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -2.02517 0.00539 0.03219 0.01918 0.05036 -1.97481 D4 -2.02002 0.00617 0.03801 0.02796 0.06405 -1.95597 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 2.02517 -0.00539 -0.03219 -0.01918 -0.05036 1.97481 D7 2.02002 -0.00617 -0.03801 -0.02796 -0.06405 1.95597 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -2.02517 0.00539 0.03219 0.01918 0.05036 -1.97481 D10 -2.02002 0.00617 0.03801 0.02796 0.06405 -1.95597 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.02517 -0.00539 -0.03219 -0.01918 -0.05036 1.97481 Item Value Threshold Converged? Maximum Force 0.018153 0.000450 NO RMS Force 0.008234 0.000300 NO Maximum Displacement 0.225478 0.001800 NO RMS Displacement 0.073346 0.001200 NO Predicted change in Energy=-1.166183D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.564197 1.501674 0.000000 2 13 0 0.564197 -1.501674 0.000000 3 17 0 2.621904 -1.827003 0.000000 4 17 0 -2.621904 1.827003 0.000000 5 17 0 0.000000 0.000000 1.637616 6 17 0 0.000000 0.000000 -1.637616 7 35 0 0.854176 3.284260 0.000000 8 35 0 -0.854176 -3.284260 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.208328 0.000000 3 Cl 4.607747 2.083266 0.000000 4 Cl 2.083266 4.607747 6.391345 0.000000 5 Cl 2.292407 2.292407 3.590837 3.590837 0.000000 6 Cl 2.292407 2.292407 3.590837 3.590837 3.275233 7 Br 2.278024 4.794710 5.408315 3.769181 3.767992 8 Br 4.794710 2.278024 3.769181 5.408315 3.767992 6 7 8 6 Cl 0.000000 7 Br 3.767992 0.000000 8 Br 3.767992 6.787040 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.604164 0.000000 2 13 0 0.000000 -1.604164 0.000000 3 17 0 1.811819 -2.632419 0.000000 4 17 0 -1.811819 2.632419 0.000000 5 17 0 0.000000 0.000000 1.637616 6 17 0 0.000000 0.000000 -1.637616 7 35 0 1.954701 2.774008 0.000000 8 35 0 -1.954701 -2.774008 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6332962 0.2248290 0.1892284 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 45 symmetry adapted cartesian basis functions of AG symmetry. There are 20 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 42 symmetry adapted cartesian basis functions of BU symmetry. There are 42 symmetry adapted basis functions of AG symmetry. There are 20 symmetry adapted basis functions of BG symmetry. There are 22 symmetry adapted basis functions of AU symmetry. There are 40 symmetry adapted basis functions of BU symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 825.6877328792 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= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4237. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.34D-03 NBF= 42 20 22 40 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 42 20 22 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mg4417\Documents\Year 2 Labs\Term 3 Inorganic\Project\Pseudo_Br_only\Br Trans\br_trans_opt_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001235 Ang= 0.14 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (AU) (AG) (BU) (BG) (BU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (AG) (BU) (BG) (AU) (BU) (AG) (BG) (BU) (AG) (BU) (AU) (AG) (BU) (BG) (AU) (BG) (AG) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+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 symmetry-blocked form, NReq=37730512. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41596188 A.U. after 11 cycles NFock= 11 Conv=0.71D-08 -V/T= 2.0096 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4237. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.002339075 0.003530007 0.000000000 2 13 -0.002339075 -0.003530007 0.000000000 3 17 0.003951972 0.000381473 0.000000000 4 17 -0.003951972 -0.000381473 0.000000000 5 17 0.000000000 0.000000000 -0.000841860 6 17 0.000000000 0.000000000 0.000841860 7 35 0.000542564 -0.001059899 0.000000000 8 35 -0.000542564 0.001059899 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003951972 RMS 0.001727771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003842247 RMS 0.001429018 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.05D-02 DEPred=-1.17D-02 R= 9.04D-01 TightC=F SS= 1.41D+00 RLast= 4.16D-01 DXNew= 8.4853D-01 1.2486D+00 Trust test= 9.04D-01 RLast= 4.16D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.08882 0.09735 0.09854 0.10974 Eigenvalues --- 0.12310 0.13076 0.13287 0.13488 0.13809 Eigenvalues --- 0.13809 0.13905 0.13905 0.16399 0.17622 Eigenvalues --- 0.18502 0.19677 0.23636 RFO step: Lambda=-4.08102599D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.02853. Iteration 1 RMS(Cart)= 0.01177708 RMS(Int)= 0.00009668 Iteration 2 RMS(Cart)= 0.00006594 RMS(Int)= 0.00006813 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006813 ClnCor: largest displacement from symmetrization is 1.68D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.93680 0.00384 -0.00402 0.02087 0.01685 3.95365 R2 4.33202 0.00052 -0.00264 0.00434 0.00170 4.33373 R3 4.33202 0.00052 -0.00264 0.00434 0.00170 4.33373 R4 4.30484 -0.00049 -0.00204 -0.00605 -0.00809 4.29675 R5 3.93680 0.00384 -0.00402 0.02087 0.01685 3.95365 R6 4.33202 0.00052 -0.00264 0.00434 0.00170 4.33373 R7 4.33202 0.00052 -0.00264 0.00434 0.00170 4.33373 R8 4.30484 -0.00049 -0.00204 -0.00605 -0.00809 4.29675 A1 1.92345 -0.00014 -0.00036 -0.00121 -0.00168 1.92177 A2 1.92345 -0.00014 -0.00036 -0.00121 -0.00168 1.92177 A3 2.08609 0.00202 0.00264 0.01424 0.01685 2.10295 A4 1.59143 -0.00212 -0.00302 -0.01115 -0.01424 1.57720 A5 1.93838 -0.00035 -0.00004 -0.00369 -0.00384 1.93453 A6 1.93838 -0.00035 -0.00004 -0.00369 -0.00384 1.93453 A7 1.92345 -0.00014 -0.00036 -0.00121 -0.00168 1.92177 A8 1.92345 -0.00014 -0.00036 -0.00121 -0.00168 1.92177 A9 2.08609 0.00202 0.00264 0.01424 0.01685 2.10295 A10 1.59143 -0.00212 -0.00302 -0.01115 -0.01424 1.57720 A11 1.93838 -0.00035 -0.00004 -0.00369 -0.00384 1.93453 A12 1.93838 -0.00035 -0.00004 -0.00369 -0.00384 1.93453 A13 1.55016 0.00212 0.00302 0.01115 0.01424 1.56439 A14 1.55016 0.00212 0.00302 0.01115 0.01424 1.56439 D1 1.95597 -0.00104 -0.00183 -0.00604 -0.00779 1.94817 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.97481 0.00135 0.00144 0.00948 0.01084 -1.96397 D4 -1.95597 0.00104 0.00183 0.00604 0.00779 -1.94817 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 1.97481 -0.00135 -0.00144 -0.00948 -0.01084 1.96397 D7 1.95597 -0.00104 -0.00183 -0.00604 -0.00779 1.94817 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -1.97481 0.00135 0.00144 0.00948 0.01084 -1.96397 D10 -1.95597 0.00104 0.00183 0.00604 0.00779 -1.94817 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 1.97481 -0.00135 -0.00144 -0.00948 -0.01084 1.96397 Item Value Threshold Converged? Maximum Force 0.003842 0.000450 NO RMS Force 0.001429 0.000300 NO Maximum Displacement 0.030477 0.001800 NO RMS Displacement 0.011767 0.001200 NO Predicted change in Energy=-2.154244D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.569240 1.512866 0.000000 2 13 0 0.569240 -1.512866 0.000000 3 17 0 2.638032 -1.824843 0.000000 4 17 0 -2.638032 1.824843 0.000000 5 17 0 0.000000 0.000000 1.626796 6 17 0 0.000000 0.000000 -1.626796 7 35 0 0.863695 3.278258 0.000000 8 35 0 -0.863695 -3.278258 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.232831 0.000000 3 Cl 4.628919 2.092183 0.000000 4 Cl 2.092183 4.628919 6.415376 0.000000 5 Cl 2.293309 2.293309 3.596627 3.596627 0.000000 6 Cl 2.293309 2.293309 3.596627 3.596627 3.253593 7 Br 2.273744 4.800164 5.402769 3.791372 3.760241 8 Br 4.800164 2.273744 3.791372 5.402769 3.760241 6 7 8 6 Cl 0.000000 7 Br 3.760241 0.000000 8 Br 3.760241 6.780250 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.616415 0.000000 2 13 0 0.000000 -1.616415 0.000000 3 17 0 1.826397 -2.636956 0.000000 4 17 0 -1.826397 2.636956 0.000000 5 17 0 0.000000 0.000000 1.626796 6 17 0 0.000000 0.000000 -1.626796 7 35 0 1.962843 2.764090 0.000000 8 35 0 -1.962843 -2.764090 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6284313 0.2255557 0.1889542 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 45 symmetry adapted cartesian basis functions of AG symmetry. There are 20 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 42 symmetry adapted cartesian basis functions of BU symmetry. There are 42 symmetry adapted basis functions of AG symmetry. There are 20 symmetry adapted basis functions of BG symmetry. There are 22 symmetry adapted basis functions of AU symmetry. There are 40 symmetry adapted basis functions of BU symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 824.6588877662 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= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.53D-03 NBF= 42 20 22 40 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 42 20 22 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mg4417\Documents\Year 2 Labs\Term 3 Inorganic\Project\Pseudo_Br_only\Br Trans\br_trans_opt_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000783 Ang= 0.09 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (BU) (BG) (AU) (BG) (AG) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+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 symmetry-blocked form, NReq=37730512. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41623415 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0096 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000318598 0.001499185 0.000000000 2 13 0.000318598 -0.001499185 0.000000000 3 17 0.000766280 0.000408872 0.000000000 4 17 -0.000766280 -0.000408872 0.000000000 5 17 0.000000000 0.000000000 0.000585492 6 17 0.000000000 0.000000000 -0.000585492 7 35 0.000628392 -0.000015849 0.000000000 8 35 -0.000628392 0.000015849 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001499185 RMS 0.000565785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001001312 RMS 0.000475407 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 Update second derivatives using D2CorX and points 2 3 4 DE= -2.72D-04 DEPred=-2.15D-04 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 5.36D-02 DXNew= 1.4270D+00 1.6079D-01 Trust test= 1.26D+00 RLast= 5.36D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.08194 0.08882 0.09988 0.10718 Eigenvalues --- 0.12310 0.12787 0.13079 0.13518 0.13596 Eigenvalues --- 0.13596 0.13675 0.13675 0.16625 0.17712 Eigenvalues --- 0.17912 0.18502 0.24730 RFO step: Lambda=-3.49556432D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.38565. Iteration 1 RMS(Cart)= 0.00636942 RMS(Int)= 0.00003408 Iteration 2 RMS(Cart)= 0.00002270 RMS(Int)= 0.00002345 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002345 ClnCor: largest displacement from symmetrization is 1.71D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95365 0.00069 0.00650 -0.00217 0.00433 3.95798 R2 4.33373 0.00062 0.00066 0.00506 0.00571 4.33944 R3 4.33373 0.00062 0.00066 0.00506 0.00571 4.33944 R4 4.29675 0.00039 -0.00312 0.00542 0.00230 4.29905 R5 3.95365 0.00069 0.00650 -0.00217 0.00433 3.95798 R6 4.33373 0.00062 0.00066 0.00506 0.00571 4.33944 R7 4.33373 0.00062 0.00066 0.00506 0.00571 4.33944 R8 4.29675 0.00039 -0.00312 0.00542 0.00230 4.29905 A1 1.92177 -0.00024 -0.00065 -0.00157 -0.00225 1.91952 A2 1.92177 -0.00024 -0.00065 -0.00157 -0.00225 1.91952 A3 2.10295 0.00100 0.00650 0.00482 0.01131 2.11426 A4 1.57720 -0.00038 -0.00549 -0.00054 -0.00605 1.57114 A5 1.93453 -0.00027 -0.00148 -0.00137 -0.00290 1.93164 A6 1.93453 -0.00027 -0.00148 -0.00137 -0.00290 1.93164 A7 1.92177 -0.00024 -0.00065 -0.00157 -0.00225 1.91952 A8 1.92177 -0.00024 -0.00065 -0.00157 -0.00225 1.91952 A9 2.10295 0.00100 0.00650 0.00482 0.01131 2.11426 A10 1.57720 -0.00038 -0.00549 -0.00054 -0.00605 1.57114 A11 1.93453 -0.00027 -0.00148 -0.00137 -0.00290 1.93164 A12 1.93453 -0.00027 -0.00148 -0.00137 -0.00290 1.93164 A13 1.56439 0.00038 0.00549 0.00054 0.00605 1.57045 A14 1.56439 0.00038 0.00549 0.00054 0.00605 1.57045 D1 1.94817 -0.00045 -0.00301 -0.00215 -0.00513 1.94304 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.96397 0.00050 0.00418 0.00193 0.00608 -1.95789 D4 -1.94817 0.00045 0.00301 0.00215 0.00513 -1.94304 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 1.96397 -0.00050 -0.00418 -0.00193 -0.00608 1.95789 D7 1.94817 -0.00045 -0.00301 -0.00215 -0.00513 1.94304 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -1.96397 0.00050 0.00418 0.00193 0.00608 -1.95789 D10 -1.94817 0.00045 0.00301 0.00215 0.00513 -1.94304 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 1.96397 -0.00050 -0.00418 -0.00193 -0.00608 1.95789 Item Value Threshold Converged? Maximum Force 0.001001 0.000450 NO RMS Force 0.000475 0.000300 NO Maximum Displacement 0.014806 0.001800 NO RMS Displacement 0.006367 0.001200 NO Predicted change in Energy=-3.984546D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.572358 1.519230 0.000000 2 13 0 0.572358 -1.519230 0.000000 3 17 0 2.645109 -1.820086 0.000000 4 17 0 -2.645109 1.820086 0.000000 5 17 0 0.000000 0.000000 1.624035 6 17 0 0.000000 0.000000 -1.624035 7 35 0 0.871530 3.277249 0.000000 8 35 0 -0.871530 -3.277249 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.246939 0.000000 3 Cl 4.637147 2.094472 0.000000 4 Cl 2.094472 4.637147 6.421626 0.000000 5 Cl 2.296332 2.296332 3.598167 3.598167 0.000000 6 Cl 2.296332 2.296332 3.598167 3.598167 3.248070 7 Br 2.274960 4.805800 5.397075 3.806583 3.759975 8 Br 4.805800 2.274960 3.806583 5.397075 3.759975 6 7 8 6 Cl 0.000000 7 Br 3.759975 0.000000 8 Br 3.759975 6.782308 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.623469 0.000000 2 13 0 0.000000 -1.623469 0.000000 3 17 0 1.833596 -2.635762 0.000000 4 17 0 -1.833596 2.635762 0.000000 5 17 0 0.000000 0.000000 1.624035 6 17 0 0.000000 0.000000 -1.624035 7 35 0 1.970973 2.759563 0.000000 8 35 0 -1.970973 -2.759563 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6253225 0.2257085 0.1886906 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 45 symmetry adapted cartesian basis functions of AG symmetry. There are 20 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 42 symmetry adapted cartesian basis functions of BU symmetry. There are 42 symmetry adapted basis functions of AG symmetry. There are 20 symmetry adapted basis functions of BG symmetry. There are 22 symmetry adapted basis functions of AU symmetry. There are 40 symmetry adapted basis functions of BU symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.8914681902 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= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.63D-03 NBF= 42 20 22 40 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 42 20 22 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mg4417\Documents\Year 2 Labs\Term 3 Inorganic\Project\Pseudo_Br_only\Br Trans\br_trans_opt_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000603 Ang= 0.07 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (BU) (BG) (AU) (BG) (AG) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=37730512. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41628005 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000310416 0.000487742 0.000000000 2 13 0.000310416 -0.000487742 0.000000000 3 17 -0.000161985 0.000208433 0.000000000 4 17 0.000161985 -0.000208433 0.000000000 5 17 0.000000000 0.000000000 0.000595146 6 17 0.000000000 0.000000000 -0.000595146 7 35 0.000085173 -0.000158039 0.000000000 8 35 -0.000085173 0.000158039 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000595146 RMS 0.000256639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000351792 RMS 0.000195884 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 2 3 4 5 DE= -4.59D-05 DEPred=-3.98D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 2.98D-02 DXNew= 1.4270D+00 8.9408D-02 Trust test= 1.15D+00 RLast= 2.98D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.06702 0.08882 0.10085 0.10555 Eigenvalues --- 0.12009 0.12310 0.13082 0.13496 0.13496 Eigenvalues --- 0.13528 0.13569 0.13569 0.16738 0.17759 Eigenvalues --- 0.18502 0.18570 0.27648 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-3.20498311D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.17057 -0.17057 Iteration 1 RMS(Cart)= 0.00216584 RMS(Int)= 0.00000289 Iteration 2 RMS(Cart)= 0.00000219 RMS(Int)= 0.00000193 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000193 ClnCor: largest displacement from symmetrization is 1.65D-10 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95798 -0.00019 0.00074 -0.00079 -0.00005 3.95793 R2 4.33944 0.00026 0.00097 0.00200 0.00297 4.34241 R3 4.33944 0.00026 0.00097 0.00200 0.00297 4.34241 R4 4.29905 -0.00007 0.00039 -0.00130 -0.00090 4.29815 R5 3.95798 -0.00019 0.00074 -0.00079 -0.00005 3.95793 R6 4.33944 0.00026 0.00097 0.00200 0.00297 4.34241 R7 4.33944 0.00026 0.00097 0.00200 0.00297 4.34241 R8 4.29905 -0.00007 0.00039 -0.00130 -0.00090 4.29815 A1 1.91952 -0.00017 -0.00038 -0.00071 -0.00110 1.91842 A2 1.91952 -0.00017 -0.00038 -0.00071 -0.00110 1.91842 A3 2.11426 0.00035 0.00193 0.00154 0.00347 2.11773 A4 1.57114 0.00032 -0.00103 0.00142 0.00039 1.57153 A5 1.93164 -0.00018 -0.00049 -0.00083 -0.00132 1.93031 A6 1.93164 -0.00018 -0.00049 -0.00083 -0.00132 1.93031 A7 1.91952 -0.00017 -0.00038 -0.00071 -0.00110 1.91842 A8 1.91952 -0.00017 -0.00038 -0.00071 -0.00110 1.91842 A9 2.11426 0.00035 0.00193 0.00154 0.00347 2.11773 A10 1.57114 0.00032 -0.00103 0.00142 0.00039 1.57153 A11 1.93164 -0.00018 -0.00049 -0.00083 -0.00132 1.93031 A12 1.93164 -0.00018 -0.00049 -0.00083 -0.00132 1.93031 A13 1.57045 -0.00032 0.00103 -0.00142 -0.00039 1.57006 A14 1.57045 -0.00032 0.00103 -0.00142 -0.00039 1.57006 D1 1.94304 -0.00008 -0.00088 -0.00031 -0.00118 1.94186 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.95789 0.00009 0.00104 0.00044 0.00148 -1.95641 D4 -1.94304 0.00008 0.00088 0.00031 0.00118 -1.94186 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 1.95789 -0.00009 -0.00104 -0.00044 -0.00148 1.95641 D7 1.94304 -0.00008 -0.00088 -0.00031 -0.00118 1.94186 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -1.95789 0.00009 0.00104 0.00044 0.00148 -1.95641 D10 -1.94304 0.00008 0.00088 0.00031 0.00118 -1.94186 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 1.95789 -0.00009 -0.00104 -0.00044 -0.00148 1.95641 Item Value Threshold Converged? Maximum Force 0.000352 0.000450 YES RMS Force 0.000196 0.000300 YES Maximum Displacement 0.005371 0.001800 NO RMS Displacement 0.002166 0.001200 NO Predicted change in Energy=-4.383045D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.572843 1.519900 0.000000 2 13 0 0.572843 -1.519900 0.000000 3 17 0 2.646074 -1.817244 0.000000 4 17 0 -2.646074 1.817244 0.000000 5 17 0 0.000000 0.000000 1.625463 6 17 0 0.000000 0.000000 -1.625463 7 35 0 0.873864 3.274980 0.000000 8 35 0 -0.873864 -3.274980 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.248535 0.000000 3 Cl 4.636589 2.094445 0.000000 4 Cl 2.094445 4.636589 6.419995 0.000000 5 Cl 2.297906 2.297906 3.598084 3.598084 0.000000 6 Cl 2.297906 2.297906 3.598084 3.598084 3.250925 7 Br 2.274481 4.804319 5.391797 3.809849 3.759157 8 Br 4.804319 2.274481 3.809849 5.391797 3.759157 6 7 8 6 Cl 0.000000 7 Br 3.759157 0.000000 8 Br 3.759157 6.779124 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.624268 0.000000 2 13 0 0.000000 -1.624268 0.000000 3 17 0 1.835148 -2.633688 0.000000 4 17 0 -1.835148 2.633688 0.000000 5 17 0 0.000000 0.000000 1.625463 6 17 0 0.000000 0.000000 -1.625463 7 35 0 1.972726 2.756353 0.000000 8 35 0 -1.972726 -2.756353 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6243739 0.2259617 0.1888267 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 45 symmetry adapted cartesian basis functions of AG symmetry. There are 20 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 42 symmetry adapted cartesian basis functions of BU symmetry. There are 42 symmetry adapted basis functions of AG symmetry. There are 20 symmetry adapted basis functions of BG symmetry. There are 22 symmetry adapted basis functions of AU symmetry. There are 40 symmetry adapted basis functions of BU symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.7404608081 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= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.64D-03 NBF= 42 20 22 40 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 42 20 22 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mg4417\Documents\Year 2 Labs\Term 3 Inorganic\Project\Pseudo_Br_only\Br Trans\br_trans_opt_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000210 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (BU) (BG) (AU) (BG) (AG) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=37730512. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41628593 A.U. after 7 cycles NFock= 7 Conv=0.59D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000225173 0.000016754 0.000000000 2 13 0.000225173 -0.000016754 0.000000000 3 17 -0.000194303 0.000120250 0.000000000 4 17 0.000194303 -0.000120250 0.000000000 5 17 0.000000000 0.000000000 0.000209409 6 17 0.000000000 0.000000000 -0.000209409 7 35 0.000074797 -0.000024064 0.000000000 8 35 -0.000074797 0.000024064 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000225173 RMS 0.000112998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000237025 RMS 0.000116063 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 2 3 4 5 6 DE= -5.88D-06 DEPred=-4.38D-06 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 9.37D-03 DXNew= 1.4270D+00 2.8122D-02 Trust test= 1.34D+00 RLast= 9.37D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.05695 0.08882 0.10102 0.10545 Eigenvalues --- 0.12122 0.12310 0.13085 0.13496 0.13496 Eigenvalues --- 0.13526 0.13567 0.13567 0.16750 0.17764 Eigenvalues --- 0.18470 0.18502 0.22771 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-1.15066145D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.69490 -0.77573 0.08083 Iteration 1 RMS(Cart)= 0.00212088 RMS(Int)= 0.00000160 Iteration 2 RMS(Cart)= 0.00000124 RMS(Int)= 0.00000121 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000121 ClnCor: largest displacement from symmetrization is 1.23D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95793 -0.00021 -0.00039 -0.00076 -0.00115 3.95678 R2 4.34241 0.00003 0.00161 -0.00059 0.00102 4.34343 R3 4.34241 0.00003 0.00161 -0.00059 0.00102 4.34343 R4 4.29815 0.00003 -0.00081 0.00116 0.00034 4.29849 R5 3.95793 -0.00021 -0.00039 -0.00076 -0.00115 3.95678 R6 4.34241 0.00003 0.00161 -0.00059 0.00102 4.34343 R7 4.34241 0.00003 0.00161 -0.00059 0.00102 4.34343 R8 4.29815 0.00003 -0.00081 0.00116 0.00034 4.29849 A1 1.91842 -0.00010 -0.00058 -0.00039 -0.00097 1.91745 A2 1.91842 -0.00010 -0.00058 -0.00039 -0.00097 1.91745 A3 2.11773 0.00017 0.00150 0.00087 0.00237 2.12010 A4 1.57153 0.00024 0.00076 0.00039 0.00115 1.57268 A5 1.93031 -0.00010 -0.00069 -0.00033 -0.00101 1.92930 A6 1.93031 -0.00010 -0.00069 -0.00033 -0.00101 1.92930 A7 1.91842 -0.00010 -0.00058 -0.00039 -0.00097 1.91745 A8 1.91842 -0.00010 -0.00058 -0.00039 -0.00097 1.91745 A9 2.11773 0.00017 0.00150 0.00087 0.00237 2.12010 A10 1.57153 0.00024 0.00076 0.00039 0.00115 1.57268 A11 1.93031 -0.00010 -0.00069 -0.00033 -0.00101 1.92930 A12 1.93031 -0.00010 -0.00069 -0.00033 -0.00101 1.92930 A13 1.57006 -0.00024 -0.00076 -0.00039 -0.00115 1.56892 A14 1.57006 -0.00024 -0.00076 -0.00039 -0.00115 1.56892 D1 1.94186 -0.00003 -0.00041 -0.00032 -0.00073 1.94113 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.95641 0.00002 0.00053 0.00025 0.00078 -1.95563 D4 -1.94186 0.00003 0.00041 0.00032 0.00073 -1.94113 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 1.95641 -0.00002 -0.00053 -0.00025 -0.00078 1.95563 D7 1.94186 -0.00003 -0.00041 -0.00032 -0.00073 1.94113 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -1.95641 0.00002 0.00053 0.00025 0.00078 -1.95563 D10 -1.94186 0.00003 0.00041 0.00032 0.00073 -1.94113 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 1.95641 -0.00002 -0.00053 -0.00025 -0.00078 1.95563 Item Value Threshold Converged? Maximum Force 0.000237 0.000450 YES RMS Force 0.000116 0.000300 YES Maximum Displacement 0.006230 0.001800 NO RMS Displacement 0.002121 0.001200 NO Predicted change in Energy=-1.585009D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.572820 1.519321 0.000000 2 13 0 0.572820 -1.519321 0.000000 3 17 0 2.645824 -1.813947 0.000000 4 17 0 -2.645824 1.813947 0.000000 5 17 0 0.000000 0.000000 1.626774 6 17 0 0.000000 0.000000 -1.626774 7 35 0 0.875937 3.272946 0.000000 8 35 0 -0.875937 -3.272946 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.247435 0.000000 3 Cl 4.633610 2.093836 0.000000 4 Cl 2.093836 4.633610 6.415852 0.000000 5 Cl 2.298446 2.298446 3.596830 3.596830 0.000000 6 Cl 2.298446 2.298446 3.596830 3.596830 3.253548 7 Br 2.274664 4.801843 5.385999 3.812017 3.758435 8 Br 4.801843 2.274664 3.812017 5.385999 3.758435 6 7 8 6 Cl 0.000000 7 Br 3.758435 0.000000 8 Br 3.758435 6.776264 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.623718 0.000000 2 13 0 0.000000 -1.623718 0.000000 3 17 0 1.835781 -2.630722 0.000000 4 17 0 -1.835781 2.630722 0.000000 5 17 0 0.000000 0.000000 1.626774 6 17 0 0.000000 0.000000 -1.626774 7 35 0 1.974258 2.753497 0.000000 8 35 0 -1.974258 -2.753497 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6238900 0.2262234 0.1890071 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 45 symmetry adapted cartesian basis functions of AG symmetry. There are 20 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 42 symmetry adapted cartesian basis functions of BU symmetry. There are 42 symmetry adapted basis functions of AG symmetry. There are 20 symmetry adapted basis functions of BG symmetry. There are 22 symmetry adapted basis functions of AU symmetry. There are 40 symmetry adapted basis functions of BU symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.8314641872 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= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.63D-03 NBF= 42 20 22 40 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 42 20 22 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mg4417\Documents\Year 2 Labs\Term 3 Inorganic\Project\Pseudo_Br_only\Br Trans\br_trans_opt_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000183 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (BU) (BG) (AU) (BG) (AG) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=37730512. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41628792 A.U. after 7 cycles NFock= 7 Conv=0.40D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000024333 -0.000086445 0.000000000 2 13 -0.000024333 0.000086445 0.000000000 3 17 -0.000017133 0.000021232 0.000000000 4 17 0.000017133 -0.000021232 0.000000000 5 17 0.000000000 0.000000000 -0.000012557 6 17 0.000000000 0.000000000 0.000012557 7 35 -0.000004515 -0.000024058 0.000000000 8 35 0.000004515 0.000024058 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086445 RMS 0.000028234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085029 RMS 0.000038075 Search for a local minimum. Step number 7 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 2 3 4 5 6 7 DE= -1.98D-06 DEPred=-1.59D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 6.00D-03 DXNew= 1.4270D+00 1.7991D-02 Trust test= 1.25D+00 RLast= 6.00D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.05668 0.08882 0.10112 0.11275 Eigenvalues --- 0.12162 0.12310 0.13088 0.13506 0.13506 Eigenvalues --- 0.13523 0.13577 0.13577 0.15150 0.16749 Eigenvalues --- 0.17763 0.18502 0.19315 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.28017553D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.28562 -0.34712 0.03323 0.02827 Iteration 1 RMS(Cart)= 0.00074722 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000051 ClnCor: largest displacement from symmetrization is 1.63D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95678 -0.00002 -0.00045 0.00027 -0.00018 3.95660 R2 4.34343 -0.00005 -0.00005 -0.00030 -0.00035 4.34308 R3 4.34343 -0.00005 -0.00005 -0.00030 -0.00035 4.34308 R4 4.29849 -0.00002 0.00009 -0.00022 -0.00013 4.29836 R5 3.95678 -0.00002 -0.00045 0.00027 -0.00018 3.95660 R6 4.34343 -0.00005 -0.00005 -0.00030 -0.00035 4.34308 R7 4.34343 -0.00005 -0.00005 -0.00030 -0.00035 4.34308 R8 4.29849 -0.00002 0.00009 -0.00022 -0.00013 4.29836 A1 1.91745 -0.00002 -0.00015 -0.00007 -0.00021 1.91724 A2 1.91745 -0.00002 -0.00015 -0.00007 -0.00021 1.91724 A3 2.12010 0.00003 0.00014 0.00022 0.00036 2.12046 A4 1.57268 0.00009 0.00047 0.00014 0.00062 1.57330 A5 1.92930 -0.00003 -0.00013 -0.00013 -0.00025 1.92905 A6 1.92930 -0.00003 -0.00013 -0.00013 -0.00025 1.92905 A7 1.91745 -0.00002 -0.00015 -0.00007 -0.00021 1.91724 A8 1.91745 -0.00002 -0.00015 -0.00007 -0.00021 1.91724 A9 2.12010 0.00003 0.00014 0.00022 0.00036 2.12046 A10 1.57268 0.00009 0.00047 0.00014 0.00062 1.57330 A11 1.92930 -0.00003 -0.00013 -0.00013 -0.00025 1.92905 A12 1.92930 -0.00003 -0.00013 -0.00013 -0.00025 1.92905 A13 1.56892 -0.00009 -0.00047 -0.00014 -0.00062 1.56830 A14 1.56892 -0.00009 -0.00047 -0.00014 -0.00062 1.56830 D1 1.94113 0.00000 0.00001 -0.00003 -0.00002 1.94111 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.95563 0.00000 -0.00004 0.00010 0.00006 -1.95556 D4 -1.94113 0.00000 -0.00001 0.00003 0.00002 -1.94111 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 1.95563 0.00000 0.00004 -0.00010 -0.00006 1.95556 D7 1.94113 0.00000 0.00001 -0.00003 -0.00002 1.94111 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -1.95563 0.00000 -0.00004 0.00010 0.00006 -1.95556 D10 -1.94113 0.00000 -0.00001 0.00003 0.00002 -1.94111 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 1.95563 0.00000 0.00004 -0.00010 -0.00006 1.95556 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.001886 0.001800 NO RMS Displacement 0.000747 0.001200 YES Predicted change in Energy=-1.668973D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.572639 1.518711 0.000000 2 13 0 0.572639 -1.518711 0.000000 3 17 0 2.645602 -1.812949 0.000000 4 17 0 -2.645602 1.812949 0.000000 5 17 0 0.000000 0.000000 1.627146 6 17 0 0.000000 0.000000 -1.627146 7 35 0 0.876395 3.272018 0.000000 8 35 0 -0.876395 -3.272018 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.246167 0.000000 3 Cl 4.632174 2.093740 0.000000 4 Cl 2.093740 4.632174 6.414357 0.000000 5 Cl 2.298261 2.298261 3.596331 3.596331 0.000000 6 Cl 2.298261 2.298261 3.596331 3.596331 3.254292 7 Br 2.274596 4.800349 5.383956 3.812262 3.757895 8 Br 4.800349 2.274596 3.812262 5.383956 3.757895 6 7 8 6 Cl 0.000000 7 Br 3.757895 0.000000 8 Br 3.757895 6.774709 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.623083 0.000000 2 13 0 0.000000 -1.623083 0.000000 3 17 0 1.835851 -2.629761 0.000000 4 17 0 -1.835851 2.629761 0.000000 5 17 0 0.000000 0.000000 1.627146 6 17 0 0.000000 0.000000 -1.627146 7 35 0 1.974438 2.752411 0.000000 8 35 0 -1.974438 -2.752411 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6238287 0.2263438 0.1890975 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 45 symmetry adapted cartesian basis functions of AG symmetry. There are 20 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 42 symmetry adapted cartesian basis functions of BU symmetry. There are 42 symmetry adapted basis functions of AG symmetry. There are 20 symmetry adapted basis functions of BG symmetry. There are 22 symmetry adapted basis functions of AU symmetry. There are 40 symmetry adapted basis functions of BU symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.9225058298 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= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.62D-03 NBF= 42 20 22 40 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 42 20 22 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mg4417\Documents\Year 2 Labs\Term 3 Inorganic\Project\Pseudo_Br_only\Br Trans\br_trans_opt_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000048 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (BU) (BG) (AU) (BG) (AG) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=37730512. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41628813 A.U. after 6 cycles NFock= 6 Conv=0.72D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000021952 -0.000043017 0.000000000 2 13 -0.000021952 0.000043017 0.000000000 3 17 0.000017543 0.000004277 0.000000000 4 17 -0.000017543 -0.000004277 0.000000000 5 17 0.000000000 0.000000000 -0.000027002 6 17 0.000000000 0.000000000 0.000027002 7 35 0.000001392 0.000001648 0.000000000 8 35 -0.000001392 -0.000001648 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043017 RMS 0.000016813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025426 RMS 0.000010806 Search for a local minimum. Step number 8 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 2 3 4 5 6 7 8 DE= -2.18D-07 DEPred=-1.67D-07 R= 1.31D+00 Trust test= 1.31D+00 RLast= 1.69D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.05682 0.08882 0.09489 0.10105 Eigenvalues --- 0.12122 0.12310 0.12738 0.13089 0.13514 Eigenvalues --- 0.13514 0.13521 0.13584 0.13584 0.16744 Eigenvalues --- 0.17761 0.18502 0.21775 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.18530747D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.55060 -0.61297 0.00104 0.08283 -0.02150 Iteration 1 RMS(Cart)= 0.00020971 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000035 ClnCor: largest displacement from symmetrization is 5.24D-10 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95660 0.00001 0.00007 0.00003 0.00010 3.95669 R2 4.34308 -0.00003 -0.00032 0.00001 -0.00031 4.34278 R3 4.34308 -0.00003 -0.00032 0.00001 -0.00031 4.34278 R4 4.29836 0.00000 0.00001 0.00003 0.00005 4.29841 R5 3.95660 0.00001 0.00007 0.00003 0.00010 3.95669 R6 4.34308 -0.00003 -0.00032 0.00001 -0.00031 4.34278 R7 4.34308 -0.00003 -0.00032 0.00001 -0.00031 4.34278 R8 4.29836 0.00000 0.00001 0.00003 0.00005 4.29841 A1 1.91724 0.00000 -0.00004 0.00000 -0.00003 1.91721 A2 1.91724 0.00000 -0.00004 0.00000 -0.00003 1.91721 A3 2.12046 0.00001 0.00008 -0.00001 0.00007 2.12053 A4 1.57330 0.00001 0.00012 0.00002 0.00013 1.57343 A5 1.92905 -0.00001 -0.00006 0.00000 -0.00006 1.92899 A6 1.92905 -0.00001 -0.00006 0.00000 -0.00006 1.92899 A7 1.91724 0.00000 -0.00004 0.00000 -0.00003 1.91721 A8 1.91724 0.00000 -0.00004 0.00000 -0.00003 1.91721 A9 2.12046 0.00001 0.00008 -0.00001 0.00007 2.12053 A10 1.57330 0.00001 0.00012 0.00002 0.00013 1.57343 A11 1.92905 -0.00001 -0.00006 0.00000 -0.00006 1.92899 A12 1.92905 -0.00001 -0.00006 0.00000 -0.00006 1.92899 A13 1.56830 -0.00001 -0.00012 -0.00002 -0.00013 1.56816 A14 1.56830 -0.00001 -0.00012 -0.00002 -0.00013 1.56816 D1 1.94111 0.00000 0.00000 0.00001 0.00001 1.94112 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.95556 0.00000 0.00003 -0.00001 0.00002 -1.95554 D4 -1.94111 0.00000 0.00000 -0.00001 -0.00001 -1.94112 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 1.95556 0.00000 -0.00003 0.00001 -0.00002 1.95554 D7 1.94111 0.00000 0.00000 0.00001 0.00001 1.94112 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -1.95556 0.00000 0.00003 -0.00001 0.00002 -1.95554 D10 -1.94111 0.00000 0.00000 -0.00001 -0.00001 -1.94112 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 1.95556 0.00000 -0.00003 0.00001 -0.00002 1.95554 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000497 0.001800 YES RMS Displacement 0.000210 0.001200 YES Predicted change in Energy=-1.659386D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 2.0937 -DE/DX = 0.0 ! ! R2 R(1,5) 2.2983 -DE/DX = 0.0 ! ! R3 R(1,6) 2.2983 -DE/DX = 0.0 ! ! R4 R(1,7) 2.2746 -DE/DX = 0.0 ! ! R5 R(2,3) 2.0937 -DE/DX = 0.0 ! ! R6 R(2,5) 2.2983 -DE/DX = 0.0 ! ! R7 R(2,6) 2.2983 -DE/DX = 0.0 ! ! R8 R(2,8) 2.2746 -DE/DX = 0.0 ! ! A1 A(4,1,5) 109.8497 -DE/DX = 0.0 ! ! A2 A(4,1,6) 109.8497 -DE/DX = 0.0 ! ! A3 A(4,1,7) 121.4936 -DE/DX = 0.0 ! ! A4 A(5,1,6) 90.1432 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.5263 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.5263 -DE/DX = 0.0 ! ! A7 A(3,2,5) 109.8497 -DE/DX = 0.0 ! ! A8 A(3,2,6) 109.8497 -DE/DX = 0.0 ! ! A9 A(3,2,8) 121.4936 -DE/DX = 0.0 ! ! A10 A(5,2,6) 90.1432 -DE/DX = 0.0 ! ! A11 A(5,2,8) 110.5263 -DE/DX = 0.0 ! ! A12 A(6,2,8) 110.5263 -DE/DX = 0.0 ! ! A13 A(1,5,2) 89.8568 -DE/DX = 0.0 ! ! A14 A(1,6,2) 89.8568 -DE/DX = 0.0 ! ! D1 D(4,1,5,2) 111.2173 -DE/DX = 0.0 ! ! D2 D(6,1,5,2) 0.0 -DE/DX = 0.0 ! ! D3 D(7,1,5,2) -112.0456 -DE/DX = 0.0 ! ! D4 D(4,1,6,2) -111.2173 -DE/DX = 0.0 ! ! D5 D(5,1,6,2) 0.0 -DE/DX = 0.0 ! ! D6 D(7,1,6,2) 112.0456 -DE/DX = 0.0 ! ! D7 D(3,2,5,1) 111.2173 -DE/DX = 0.0 ! ! D8 D(6,2,5,1) 0.0 -DE/DX = 0.0 ! ! D9 D(8,2,5,1) -112.0456 -DE/DX = 0.0 ! ! D10 D(3,2,6,1) -111.2173 -DE/DX = 0.0 ! ! D11 D(5,2,6,1) 0.0 -DE/DX = 0.0 ! ! D12 D(8,2,6,1) 112.0456 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.572639 1.518711 0.000000 2 13 0 0.572639 -1.518711 0.000000 3 17 0 2.645602 -1.812949 0.000000 4 17 0 -2.645602 1.812949 0.000000 5 17 0 0.000000 0.000000 1.627146 6 17 0 0.000000 0.000000 -1.627146 7 35 0 0.876395 3.272018 0.000000 8 35 0 -0.876395 -3.272018 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.246167 0.000000 3 Cl 4.632174 2.093740 0.000000 4 Cl 2.093740 4.632174 6.414357 0.000000 5 Cl 2.298261 2.298261 3.596331 3.596331 0.000000 6 Cl 2.298261 2.298261 3.596331 3.596331 3.254292 7 Br 2.274596 4.800349 5.383956 3.812262 3.757895 8 Br 4.800349 2.274596 3.812262 5.383956 3.757895 6 7 8 6 Cl 0.000000 7 Br 3.757895 0.000000 8 Br 3.757895 6.774709 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.623083 0.000000 2 13 0 0.000000 -1.623083 0.000000 3 17 0 1.835851 -2.629761 0.000000 4 17 0 -1.835851 2.629761 0.000000 5 17 0 0.000000 0.000000 1.627146 6 17 0 0.000000 0.000000 -1.627146 7 35 0 1.974438 2.752411 0.000000 8 35 0 -1.974438 -2.752411 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6238287 0.2263438 0.1890975 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (BU) (BG) (AU) (BG) (AG) (BU) Virtual (AG) (BU) (AU) (BU) (AG) (BG) (BU) (AG) (AG) (BG) (BU) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (BG) (AG) (AU) (AG) (BU) (BG) (AU) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (AU) (BG) (BU) (BU) (AU) (BG) (BG) (AG) (AU) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (AU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -101.59180-101.59178-101.53723-101.53722 -56.16347 Alpha occ. eigenvalues -- -56.16345 -9.52752 -9.52747 -9.47100 -9.47098 Alpha occ. eigenvalues -- -7.28550 -7.28548 -7.28461 -7.28461 -7.28119 Alpha occ. eigenvalues -- -7.28116 -7.23061 -7.23061 -7.22595 -7.22595 Alpha occ. eigenvalues -- -7.22574 -7.22573 -4.25131 -4.25129 -2.80530 Alpha occ. eigenvalues -- -2.80530 -2.80451 -2.80448 -2.80280 -2.80279 Alpha occ. eigenvalues -- -0.91063 -0.88772 -0.83729 -0.83555 -0.78032 Alpha occ. eigenvalues -- -0.77931 -0.51122 -0.50841 -0.46390 -0.43348 Alpha occ. eigenvalues -- -0.42999 -0.41229 -0.40894 -0.40137 -0.38861 Alpha occ. eigenvalues -- -0.37180 -0.35665 -0.35273 -0.34933 -0.34825 Alpha occ. eigenvalues -- -0.32585 -0.32054 -0.32037 -0.31846 Alpha virt. eigenvalues -- -0.06387 -0.04769 -0.03210 0.01407 0.01981 Alpha virt. eigenvalues -- 0.02802 0.03042 0.05051 0.08433 0.11548 Alpha virt. eigenvalues -- 0.13243 0.14618 0.15186 0.16966 0.18326 Alpha virt. eigenvalues -- 0.19611 0.27907 0.32943 0.33019 0.33247 Alpha virt. eigenvalues -- 0.33677 0.35198 0.37257 0.37427 0.37834 Alpha virt. eigenvalues -- 0.41237 0.43367 0.44139 0.47422 0.47875 Alpha virt. eigenvalues -- 0.49368 0.52520 0.53261 0.53313 0.53588 Alpha virt. eigenvalues -- 0.54348 0.55208 0.55376 0.58850 0.61792 Alpha virt. eigenvalues -- 0.61935 0.63473 0.63952 0.64567 0.64677 Alpha virt. eigenvalues -- 0.67044 0.68877 0.74325 0.79840 0.80543 Alpha virt. eigenvalues -- 0.81856 0.84460 0.84682 0.84805 0.85498 Alpha virt. eigenvalues -- 0.85651 0.86736 0.89812 0.95094 0.95466 Alpha virt. eigenvalues -- 0.96896 0.97994 1.05159 1.06557 1.09198 Alpha virt. eigenvalues -- 1.14460 1.25526 1.25847 19.29766 19.40981 Molecular Orbital Coefficients: 1 2 3 4 5 (AG)--O (AU)--O (AG)--O (BU)--O (AG)--O Eigenvalues -- -101.59180-101.59178-101.53723-101.53722 -56.16347 1 1 Al 1S -0.00001 0.00000 0.00000 0.00000 0.70513 2 2S 0.00005 0.00000 0.00000 -0.00003 0.00777 3 2PX 0.00000 0.00000 0.00001 -0.00001 -0.00003 4 2PY -0.00003 0.00000 0.00000 0.00002 -0.00007 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00033 0.00000 -0.00008 -0.00010 -0.00317 7 3PX 0.00006 0.00000 0.00017 -0.00024 0.00025 8 3PY 0.00057 0.00000 -0.00015 0.00006 0.00050 9 3PZ 0.00000 -0.00031 0.00000 0.00000 0.00000 10 4S -0.00159 0.00000 -0.00135 0.00229 -0.00023 11 4PX 0.00020 0.00000 0.00123 -0.00075 0.00031 12 4PY 0.00083 0.00000 -0.00016 -0.00039 0.00037 13 4PZ 0.00000 -0.00061 0.00000 0.00000 0.00000 14 5D 0 -0.00002 0.00000 0.00001 0.00000 0.00011 15 5D+1 0.00000 0.00001 0.00000 0.00000 0.00000 16 5D-1 0.00000 0.00016 0.00000 0.00000 0.00000 17 5D+2 0.00013 0.00000 0.00000 -0.00002 0.00009 18 5D-2 0.00002 0.00000 0.00001 -0.00002 0.00011 19 2 Al 1S -0.00001 0.00000 0.00000 0.00000 0.70513 20 2S 0.00005 0.00000 0.00000 0.00003 0.00777 21 2PX 0.00000 0.00000 -0.00001 -0.00001 0.00003 22 2PY 0.00003 0.00000 0.00000 0.00002 0.00007 23 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 3S -0.00033 0.00000 -0.00008 0.00010 -0.00317 25 3PX -0.00006 0.00000 -0.00017 -0.00024 -0.00025 26 3PY -0.00057 0.00000 0.00015 0.00006 -0.00050 27 3PZ 0.00000 -0.00031 0.00000 0.00000 0.00000 28 4S -0.00159 0.00000 -0.00135 -0.00229 -0.00023 29 4PX -0.00020 0.00000 -0.00123 -0.00075 -0.00031 30 4PY -0.00083 0.00000 0.00016 -0.00039 -0.00037 31 4PZ 0.00000 -0.00061 0.00000 0.00000 0.00000 32 5D 0 -0.00002 0.00000 0.00001 0.00000 0.00011 33 5D+1 0.00000 -0.00001 0.00000 0.00000 0.00000 34 5D-1 0.00000 -0.00016 0.00000 0.00000 0.00000 35 5D+2 0.00013 0.00000 0.00000 0.00002 0.00009 36 5D-2 0.00002 0.00000 0.00001 0.00002 0.00011 37 3 Cl 1S 0.00012 0.00000 0.70461 0.70461 0.00000 38 2S -0.00001 0.00000 0.00898 0.00898 -0.00005 39 2PX 0.00001 0.00000 -0.00004 -0.00004 0.00003 40 2PY 0.00001 0.00000 0.00003 0.00003 -0.00001 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S -0.00018 0.00000 -0.00372 -0.00363 -0.00027 43 3PX -0.00003 0.00000 0.00015 0.00013 -0.00011 44 3PY -0.00005 0.00000 -0.00011 -0.00013 0.00004 45 3PZ 0.00000 -0.00003 0.00000 0.00000 0.00000 46 4S 0.00052 0.00000 0.00346 0.00322 0.00098 47 4PX 0.00000 0.00000 -0.00062 -0.00055 -0.00045 48 4PY 0.00032 0.00000 0.00045 0.00051 0.00040 49 4PZ 0.00000 0.00016 0.00000 0.00000 0.00000 50 5D 0 0.00000 0.00000 -0.00002 -0.00002 -0.00010 51 5D+1 0.00000 -0.00002 0.00000 0.00000 0.00000 52 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 5D+2 -0.00003 0.00000 0.00002 0.00001 0.00007 54 5D-2 -0.00002 0.00000 -0.00004 -0.00004 -0.00015 55 4 Cl 1S 0.00012 0.00000 0.70461 -0.70461 0.00000 56 2S -0.00001 0.00000 0.00898 -0.00898 -0.00005 57 2PX -0.00001 0.00000 0.00004 -0.00004 -0.00003 58 2PY -0.00001 0.00000 -0.00003 0.00003 0.00001 59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 3S -0.00018 0.00000 -0.00372 0.00363 -0.00027 61 3PX 0.00003 0.00000 -0.00015 0.00013 0.00011 62 3PY 0.00005 0.00000 0.00011 -0.00013 -0.00004 63 3PZ 0.00000 -0.00003 0.00000 0.00000 0.00000 64 4S 0.00052 0.00000 0.00346 -0.00322 0.00098 65 4PX 0.00000 0.00000 0.00062 -0.00055 0.00045 66 4PY -0.00032 0.00000 -0.00045 0.00051 -0.00040 67 4PZ 0.00000 0.00016 0.00000 0.00000 0.00000 68 5D 0 0.00000 0.00000 -0.00002 0.00002 -0.00010 69 5D+1 0.00000 0.00002 0.00000 0.00000 0.00000 70 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 71 5D+2 -0.00003 0.00000 0.00002 -0.00001 0.00007 72 5D-2 -0.00002 0.00000 -0.00004 0.00004 -0.00015 73 5 Cl 1S 0.70460 0.70461 -0.00013 0.00000 -0.00002 74 2S 0.00895 0.00898 -0.00002 0.00000 -0.00008 75 2PX 0.00000 0.00000 0.00000 0.00001 0.00000 76 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 77 2PZ -0.00005 -0.00005 0.00001 0.00000 0.00000 78 3S -0.00403 -0.00363 -0.00020 0.00000 -0.00089 79 3PX 0.00000 0.00000 0.00000 -0.00006 0.00000 80 3PY 0.00000 0.00000 0.00000 0.00008 0.00000 81 3PZ 0.00020 0.00016 -0.00004 0.00000 0.00008 82 4S 0.00430 0.00296 0.00070 0.00000 0.00228 83 4PX 0.00000 0.00000 0.00000 0.00030 0.00000 84 4PY 0.00000 0.00000 0.00000 -0.00051 0.00000 85 4PZ -0.00108 -0.00054 -0.00006 0.00000 -0.00118 86 5D 0 0.00005 0.00003 0.00000 0.00000 0.00011 87 5D+1 0.00000 0.00000 0.00000 -0.00003 0.00000 88 5D-1 0.00000 0.00000 0.00000 0.00003 0.00000 89 5D+2 -0.00004 -0.00006 -0.00001 0.00000 -0.00014 90 5D-2 -0.00001 0.00000 -0.00004 0.00000 -0.00001 91 6 Cl 1S 0.70460 -0.70461 -0.00013 0.00000 -0.00002 92 2S 0.00895 -0.00898 -0.00002 0.00000 -0.00008 93 2PX 0.00000 0.00000 0.00000 0.00001 0.00000 94 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 95 2PZ 0.00005 -0.00005 -0.00001 0.00000 0.00000 96 3S -0.00403 0.00363 -0.00020 0.00000 -0.00089 97 3PX 0.00000 0.00000 0.00000 -0.00006 0.00000 98 3PY 0.00000 0.00000 0.00000 0.00008 0.00000 99 3PZ -0.00020 0.00016 0.00004 0.00000 -0.00008 100 4S 0.00430 -0.00296 0.00070 0.00000 0.00228 101 4PX 0.00000 0.00000 0.00000 0.00030 0.00000 102 4PY 0.00000 0.00000 0.00000 -0.00051 0.00000 103 4PZ 0.00108 -0.00054 0.00006 0.00000 0.00118 104 5D 0 0.00005 -0.00003 0.00000 0.00000 0.00011 105 5D+1 0.00000 0.00000 0.00000 0.00003 0.00000 106 5D-1 0.00000 0.00000 0.00000 -0.00003 0.00000 107 5D+2 -0.00004 0.00006 -0.00001 0.00000 -0.00014 108 5D-2 -0.00001 0.00000 -0.00004 0.00000 -0.00001 109 7 Br 1S -0.00002 0.00000 0.00001 0.00001 -0.00002 110 2S 0.00011 0.00000 -0.00013 -0.00007 0.00015 111 3PX -0.00004 0.00000 0.00004 -0.00003 -0.00005 112 3PY 0.00005 0.00000 -0.00002 0.00003 -0.00002 113 3PZ 0.00000 -0.00004 0.00000 0.00000 0.00000 114 4PX 0.00006 0.00000 -0.00016 0.00015 -0.00021 115 4PY -0.00024 0.00000 0.00010 -0.00006 -0.00020 116 4PZ 0.00000 0.00016 0.00000 0.00000 0.00000 117 8 Br 1S -0.00002 0.00000 0.00001 -0.00001 -0.00002 118 2S 0.00011 0.00000 -0.00013 0.00007 0.00015 119 3PX 0.00004 0.00000 -0.00004 -0.00003 0.00005 120 3PY -0.00005 0.00000 0.00002 0.00003 0.00002 121 3PZ 0.00000 -0.00004 0.00000 0.00000 0.00000 122 4PX -0.00006 0.00000 0.00016 0.00015 0.00021 123 4PY 0.00024 0.00000 -0.00010 -0.00006 0.00020 124 4PZ 0.00000 0.00016 0.00000 0.00000 0.00000 6 7 8 9 10 (BU)--O (AG)--O (AU)--O 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0.00000 0.00000 117 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2S 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 121 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 123 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 124 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 4PZ 0.50416 117 8 Br 1S 0.00000 0.16371 118 2S 0.00000 0.31593 1.17565 119 3PX 0.00000 0.00000 0.00000 0.49940 120 3PY 0.00000 0.00000 0.00000 0.00000 0.55843 121 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4PX 0.00000 0.00000 0.00000 0.26227 0.00000 123 4PY 0.00000 0.00000 0.00000 0.00000 0.32880 124 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 121 3PZ 0.57943 122 4PX 0.00000 0.30451 123 4PY 0.00000 0.00000 0.42317 124 4PZ 0.36697 0.00000 0.00000 0.50416 Gross orbital populations: 1 1 1 Al 1S 1.99969 2 2S 1.99530 3 2PX 1.98840 4 2PY 1.98722 5 2PZ 1.98715 6 3S 0.83720 7 3PX 0.52314 8 3PY 0.42339 9 3PZ 0.33151 10 4S -0.06842 11 4PX 0.01136 12 4PY 0.08751 13 4PZ 0.06870 14 5D 0 0.04074 15 5D+1 0.04665 16 5D-1 0.07781 17 5D+2 0.08287 18 5D-2 0.08687 19 2 Al 1S 1.99969 20 2S 1.99530 21 2PX 1.98840 22 2PY 1.98722 23 2PZ 1.98715 24 3S 0.83720 25 3PX 0.52314 26 3PY 0.42339 27 3PZ 0.33151 28 4S -0.06842 29 4PX 0.01136 30 4PY 0.08751 31 4PZ 0.06870 32 5D 0 0.04074 33 5D+1 0.04665 34 5D-1 0.07781 35 5D+2 0.08287 36 5D-2 0.08687 37 3 Cl 1S 1.99965 38 2S 1.99704 39 2PX 1.99034 40 2PY 1.99117 41 2PZ 1.99163 42 3S 1.40947 43 3PX 1.15071 44 3PY 1.23367 45 3PZ 1.25879 46 4S 0.52488 47 4PX 0.43323 48 4PY 0.55681 49 4PZ 0.63512 50 5D 0 0.00176 51 5D+1 0.00159 52 5D-1 0.00057 53 5D+2 0.00306 54 5D-2 0.00443 55 4 Cl 1S 1.99965 56 2S 1.99704 57 2PX 1.99034 58 2PY 1.99117 59 2PZ 1.99163 60 3S 1.40947 61 3PX 1.15071 62 3PY 1.23367 63 3PZ 1.25879 64 4S 0.52488 65 4PX 0.43323 66 4PY 0.55681 67 4PZ 0.63512 68 5D 0 0.00176 69 5D+1 0.00159 70 5D-1 0.00057 71 5D+2 0.00306 72 5D-2 0.00443 73 5 Cl 1S 1.99964 74 2S 1.99720 75 2PX 1.99194 76 2PY 1.99001 77 2PZ 1.99077 78 3S 1.41452 79 3PX 1.30680 80 3PY 1.16858 81 3PZ 1.20449 82 4S 0.52863 83 4PX 0.62376 84 4PY 0.44907 85 4PZ 0.48008 86 5D 0 0.00321 87 5D+1 0.00168 88 5D-1 0.00714 89 5D+2 0.00099 90 5D-2 0.00073 91 6 Cl 1S 1.99964 92 2S 1.99720 93 2PX 1.99194 94 2PY 1.99001 95 2PZ 1.99077 96 3S 1.41452 97 3PX 1.30680 98 3PY 1.16858 99 3PZ 1.20449 100 4S 0.52863 101 4PX 0.62376 102 4PY 0.44907 103 4PZ 0.48008 104 5D 0 0.00321 105 5D+1 0.00168 106 5D-1 0.00714 107 5D+2 0.00099 108 5D-2 0.00073 109 7 Br 1S 0.48107 110 2S 1.47917 111 3PX 0.86280 112 3PY 0.93840 113 3PZ 0.96786 114 4PX 0.67933 115 4PY 0.82356 116 4PZ 0.91757 117 8 Br 1S 0.48107 118 2S 1.47917 119 3PX 0.86280 120 3PY 0.93840 121 3PZ 0.96786 122 4PX 0.67933 123 4PY 0.82356 124 4PZ 0.91757 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.290961 -0.044092 -0.004639 0.419899 0.199140 0.199140 2 Al -0.044092 11.290961 0.419899 -0.004639 0.199140 0.199140 3 Cl -0.004639 0.419899 16.822990 -0.000003 -0.018508 -0.018508 4 Cl 0.419899 -0.004639 -0.000003 16.822990 -0.018508 -0.018508 5 Cl 0.199140 0.199140 -0.018508 -0.018508 16.884039 -0.050069 6 Cl 0.199140 0.199140 -0.018508 -0.018508 -0.050069 16.884039 7 Br 0.448362 -0.001692 0.000002 -0.017329 -0.017991 -0.017991 8 Br -0.001692 0.448362 -0.017329 0.000002 -0.017991 -0.017991 7 8 1 Al 0.448362 -0.001692 2 Al -0.001692 0.448362 3 Cl 0.000002 -0.017329 4 Cl -0.017329 0.000002 5 Cl -0.017991 -0.017991 6 Cl -0.017991 -0.017991 7 Br 6.756409 -0.000003 8 Br -0.000003 6.756409 Mulliken charges: 1 1 Al 0.492922 2 Al 0.492922 3 Cl -0.183905 4 Cl -0.183905 5 Cl -0.159252 6 Cl -0.159252 7 Br -0.149765 8 Br -0.149765 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.492922 2 Al 0.492922 3 Cl -0.183905 4 Cl -0.183905 5 Cl -0.159252 6 Cl -0.159252 7 Br -0.149765 8 Br -0.149765 Electronic spatial extent (au): = 2637.2451 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= -114.6686 YY= -116.8630 ZZ= -102.9096 XY= -0.5850 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1882 YY= -5.3826 ZZ= 8.5708 XY= -0.5850 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1362.4776 YYYY= -3096.3083 ZZZZ= -521.3494 XXXY= -130.7559 XXXZ= 0.0000 YYYX= -137.6414 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -757.6777 XXZZ= -322.2961 YYZZ= -572.5379 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -45.7182 N-N= 8.239225058298D+02 E-N=-7.231273732474D+03 KE= 2.329924262615D+03 Symmetry AG KE= 1.006872199622D+03 Symmetry BG KE= 1.577372396499D+02 Symmetry AU KE= 4.362807497334D+02 Symmetry BU KE= 7.290340736094D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -101.591797 137.057720 2 (AU)--O -101.591776 137.060765 3 (AG)--O -101.537229 137.060070 4 (BU)--O -101.537223 137.061017 5 (AG)--O -56.163473 79.221813 6 (BU)--O -56.163455 79.224136 7 (AG)--O -9.527525 21.697827 8 (AU)--O -9.527468 21.705348 9 (AG)--O -9.470996 21.704214 10 (BU)--O -9.470977 21.706698 11 (BU)--O -7.285499 20.529862 12 (BG)--O -7.285483 20.532902 13 (AU)--O -7.284614 20.537381 14 (AG)--O -7.284607 20.540020 15 (BU)--O -7.281188 20.542524 16 (BG)--O -7.281157 20.547700 17 (BU)--O -7.230613 20.535280 18 (AG)--O -7.230612 20.535497 19 (BG)--O -7.225951 20.546425 20 (AU)--O -7.225949 20.546830 21 (BU)--O -7.225738 20.544104 22 (AG)--O -7.225730 20.545561 23 (AG)--O -4.251311 10.834692 24 (BU)--O -4.251295 10.838073 25 (BG)--O -2.805299 9.814152 26 (AU)--O -2.805297 9.814081 27 (AG)--O -2.804508 9.805533 28 (BU)--O -2.804475 9.805813 29 (AG)--O -2.802800 9.804088 30 (BU)--O -2.802790 9.805580 31 (AG)--O -0.910626 2.878609 32 (AU)--O -0.887719 3.150223 33 (BU)--O -0.837292 3.022765 34 (AG)--O -0.835551 3.070317 35 (BU)--O -0.780322 0.524494 36 (AG)--O -0.779313 0.532375 37 (BU)--O -0.511223 1.854029 38 (AG)--O -0.508409 2.053907 39 (BG)--O -0.463901 2.082150 40 (BU)--O -0.433484 1.941603 41 (AG)--O -0.429988 1.975983 42 (AU)--O -0.412292 2.468843 43 (BU)--O -0.408935 2.055985 44 (BG)--O -0.401374 2.255176 45 (AG)--O -0.388608 1.284466 46 (BU)--O -0.371797 1.568627 47 (AU)--O -0.356648 2.125284 48 (AG)--O -0.352728 1.983272 49 (BU)--O -0.349328 2.056089 50 (BG)--O -0.348250 2.295476 51 (AU)--O -0.325847 0.731619 52 (BG)--O -0.320540 0.794639 53 (AG)--O -0.320372 0.850137 54 (BU)--O -0.318459 0.900358 55 (AG)--V -0.063871 1.934832 56 (BU)--V -0.047692 2.318773 57 (AU)--V -0.032098 1.323871 58 (BU)--V 0.014068 1.011549 59 (AG)--V 0.019812 1.489384 60 (BG)--V 0.028019 1.484214 61 (BU)--V 0.030423 1.265620 62 (AG)--V 0.050514 1.090043 63 (AG)--V 0.084325 1.049152 64 (BG)--V 0.115478 1.120764 65 (BU)--V 0.132433 1.262492 66 (AU)--V 0.146180 1.226866 67 (BU)--V 0.151863 1.472859 68 (AG)--V 0.169656 1.451638 69 (AG)--V 0.183255 1.456301 70 (BU)--V 0.196107 0.994625 71 (AG)--V 0.279067 1.480546 72 (BU)--V 0.329432 1.758287 73 (BG)--V 0.330194 2.238257 74 (AG)--V 0.332467 1.668330 75 (AU)--V 0.336770 1.487691 76 (AG)--V 0.351979 1.517911 77 (BU)--V 0.372574 1.271913 78 (BG)--V 0.374265 1.341183 79 (AU)--V 0.378338 2.008690 80 (AG)--V 0.412372 2.011971 81 (BU)--V 0.433671 1.718068 82 (BG)--V 0.441388 1.611937 83 (AU)--V 0.474219 2.240950 84 (BU)--V 0.478748 2.155681 85 (AG)--V 0.493685 2.500917 86 (AG)--V 0.525202 1.691133 87 (AU)--V 0.532608 2.205423 88 (BG)--V 0.533129 2.741742 89 (BU)--V 0.535879 1.853351 90 (BU)--V 0.543476 2.417976 91 (AU)--V 0.552083 2.535746 92 (BG)--V 0.553759 2.901173 93 (BG)--V 0.588499 1.640561 94 (AG)--V 0.617919 2.013673 95 (AU)--V 0.619346 2.105928 96 (BU)--V 0.634731 3.022115 97 (BU)--V 0.639525 2.278280 98 (AG)--V 0.645669 2.180121 99 (BU)--V 0.646771 1.888481 100 (AG)--V 0.670441 3.287977 101 (BU)--V 0.688765 2.780948 102 (AG)--V 0.743252 2.605835 103 (AU)--V 0.798398 2.667645 104 (BG)--V 0.805429 2.650497 105 (AU)--V 0.818563 2.694841 106 (AG)--V 0.844598 2.685958 107 (AG)--V 0.846821 2.637972 108 (BU)--V 0.848054 2.656991 109 (AU)--V 0.854976 2.642722 110 (BG)--V 0.856514 2.640612 111 (BU)--V 0.867356 2.667440 112 (AG)--V 0.898121 2.660134 113 (BG)--V 0.950942 2.669300 114 (AU)--V 0.954663 2.688923 115 (AG)--V 0.968958 2.734251 116 (BU)--V 0.979939 2.694607 117 (BU)--V 1.051586 3.076360 118 (AG)--V 1.065570 3.291902 119 (AU)--V 1.091976 2.864120 120 (BG)--V 1.144596 2.930984 121 (AG)--V 1.255257 3.174478 122 (BU)--V 1.258466 3.168080 123 (BU)--V 19.297664 4.376297 124 (AG)--V 19.409807 4.380290 Total kinetic energy from orbitals= 2.329924262615D+03 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: br_trans_opt_freq Storage needed: 46708 in NPA, 61958 in NBO ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Al 1 S Cor( 1S) 2.00000 -55.60934 2 Al 1 S Cor( 2S) 1.99944 -4.77026 3 Al 1 S Val( 3S) 0.63384 -0.22834 4 Al 1 S Ryd( 4S) 0.00112 0.18499 5 Al 1 px Cor( 2p) 1.99996 -2.79910 6 Al 1 px Val( 3p) 0.35498 -0.00056 7 Al 1 px Ryd( 4p) 0.00947 0.22874 8 Al 1 py Cor( 2p) 1.99992 -2.80163 9 Al 1 py Val( 3p) 0.32232 -0.04333 10 Al 1 py Ryd( 4p) 0.00577 0.18242 11 Al 1 pz Cor( 2p) 1.99992 -2.80335 12 Al 1 pz Val( 3p) 0.29870 -0.06807 13 Al 1 pz Ryd( 4p) 0.00415 0.14225 14 Al 1 dxy Ryd( 3d) 0.01432 0.50971 15 Al 1 dxz Ryd( 3d) 0.00822 0.40554 16 Al 1 dyz Ryd( 3d) 0.01119 0.50171 17 Al 1 dx2y2 Ryd( 3d) 0.01518 0.46992 18 Al 1 dz2 Ryd( 3d) 0.00509 0.46660 19 Al 2 S Cor( 1S) 2.00000 -55.60934 20 Al 2 S Cor( 2S) 1.99944 -4.77026 21 Al 2 S Val( 3S) 0.63384 -0.22834 22 Al 2 S Ryd( 4S) 0.00112 0.18499 23 Al 2 px Cor( 2p) 1.99996 -2.79910 24 Al 2 px Val( 3p) 0.35498 -0.00056 25 Al 2 px Ryd( 4p) 0.00947 0.22874 26 Al 2 py Cor( 2p) 1.99992 -2.80163 27 Al 2 py Val( 3p) 0.32232 -0.04333 28 Al 2 py Ryd( 4p) 0.00577 0.18242 29 Al 2 pz Cor( 2p) 1.99992 -2.80335 30 Al 2 pz Val( 3p) 0.29870 -0.06807 31 Al 2 pz Ryd( 4p) 0.00415 0.14225 32 Al 2 dxy Ryd( 3d) 0.01432 0.50971 33 Al 2 dxz Ryd( 3d) 0.00822 0.40554 34 Al 2 dyz Ryd( 3d) 0.01119 0.50171 35 Al 2 dx2y2 Ryd( 3d) 0.01518 0.46992 36 Al 2 dz2 Ryd( 3d) 0.00509 0.46660 37 Cl 3 S Cor( 1S) 2.00000 -100.87471 38 Cl 3 S Cor( 2S) 1.99977 -9.78041 39 Cl 3 S Val( 3S) 1.88587 -1.09763 40 Cl 3 S Ryd( 4S) 0.00018 0.68557 41 Cl 3 px Cor( 2p) 1.99995 -7.22524 42 Cl 3 px Val( 3p) 1.78601 -0.36855 43 Cl 3 px Ryd( 4p) 0.00113 0.49294 44 Cl 3 py Cor( 2p) 1.99997 -7.22290 45 Cl 3 py Val( 3p) 1.88519 -0.34928 46 Cl 3 py Ryd( 4p) 0.00044 0.55282 47 Cl 3 pz Cor( 2p) 1.99999 -7.22208 48 Cl 3 pz Val( 3p) 1.92293 -0.34331 49 Cl 3 pz Ryd( 4p) 0.00035 0.50875 50 Cl 3 dxy Ryd( 3d) 0.00221 0.97733 51 Cl 3 dxz Ryd( 3d) 0.00098 0.87872 52 Cl 3 dyz Ryd( 3d) 0.00032 0.85917 53 Cl 3 dx2y2 Ryd( 3d) 0.00169 0.92657 54 Cl 3 dz2 Ryd( 3d) 0.00084 0.90601 55 Cl 4 S Cor( 1S) 2.00000 -100.87471 56 Cl 4 S Cor( 2S) 1.99977 -9.78041 57 Cl 4 S Val( 3S) 1.88587 -1.09763 58 Cl 4 S Ryd( 4S) 0.00018 0.68557 59 Cl 4 px Cor( 2p) 1.99995 -7.22524 60 Cl 4 px Val( 3p) 1.78601 -0.36855 61 Cl 4 px Ryd( 4p) 0.00113 0.49294 62 Cl 4 py Cor( 2p) 1.99997 -7.22290 63 Cl 4 py Val( 3p) 1.88519 -0.34928 64 Cl 4 py Ryd( 4p) 0.00044 0.55282 65 Cl 4 pz Cor( 2p) 1.99999 -7.22208 66 Cl 4 pz Val( 3p) 1.92293 -0.34331 67 Cl 4 pz Ryd( 4p) 0.00035 0.50875 68 Cl 4 dxy Ryd( 3d) 0.00221 0.97733 69 Cl 4 dxz Ryd( 3d) 0.00098 0.87872 70 Cl 4 dyz Ryd( 3d) 0.00032 0.85917 71 Cl 4 dx2y2 Ryd( 3d) 0.00169 0.92657 72 Cl 4 dz2 Ryd( 3d) 0.00084 0.90601 73 Cl 5 S Cor( 1S) 2.00000 -100.72219 74 Cl 5 S Cor( 2S) 1.99979 -10.05695 75 Cl 5 S Val( 3S) 1.86632 -1.13325 76 Cl 5 S Ryd( 4S) 0.00066 0.70259 77 Cl 5 px Cor( 2p) 1.99999 -7.27662 78 Cl 5 px Val( 3p) 1.95178 -0.39686 79 Cl 5 px Ryd( 4p) 0.00011 0.51188 80 Cl 5 py Cor( 2p) 1.99994 -7.28053 81 Cl 5 py Val( 3p) 1.76402 -0.41546 82 Cl 5 py Ryd( 4p) 0.00017 0.64060 83 Cl 5 pz Cor( 2p) 1.99997 -7.27986 84 Cl 5 pz Val( 3p) 1.84087 -0.42388 85 Cl 5 pz Ryd( 4p) 0.00024 0.52247 86 Cl 5 dxy Ryd( 3d) 0.00028 0.80970 87 Cl 5 dxz Ryd( 3d) 0.00120 0.80848 88 Cl 5 dyz Ryd( 3d) 0.00347 0.96154 89 Cl 5 dx2y2 Ryd( 3d) 0.00048 0.86051 90 Cl 5 dz2 Ryd( 3d) 0.00193 0.83363 91 Cl 6 S Cor( 1S) 2.00000 -100.72219 92 Cl 6 S Cor( 2S) 1.99979 -10.05695 93 Cl 6 S Val( 3S) 1.86632 -1.13325 94 Cl 6 S Ryd( 4S) 0.00066 0.70259 95 Cl 6 px Cor( 2p) 1.99999 -7.27662 96 Cl 6 px Val( 3p) 1.95178 -0.39686 97 Cl 6 px Ryd( 4p) 0.00011 0.51188 98 Cl 6 py Cor( 2p) 1.99994 -7.28053 99 Cl 6 py Val( 3p) 1.76402 -0.41546 100 Cl 6 py Ryd( 4p) 0.00017 0.64060 101 Cl 6 pz Cor( 2p) 1.99997 -7.27986 102 Cl 6 pz Val( 3p) 1.84087 -0.42388 103 Cl 6 pz Ryd( 4p) 0.00024 0.52247 104 Cl 6 dxy Ryd( 3d) 0.00028 0.80970 105 Cl 6 dxz Ryd( 3d) 0.00120 0.80848 106 Cl 6 dyz Ryd( 3d) 0.00347 0.96154 107 Cl 6 dx2y2 Ryd( 3d) 0.00048 0.86051 108 Cl 6 dz2 Ryd( 3d) 0.00193 0.83363 109 Br 7 S Val( 4S) 1.89090 -0.71013 110 Br 7 S Ryd( 5S) 0.00002 19.04878 111 Br 7 px Val( 4p) 1.72692 -0.32595 112 Br 7 px Ryd( 5p) 0.00086 0.56932 113 Br 7 py Val( 4p) 1.85867 -0.31550 114 Br 7 py Ryd( 5p) 0.00036 0.60699 115 Br 7 pz Val( 4p) 1.91941 -0.31196 116 Br 7 pz Ryd( 5p) 0.00023 0.55455 117 Br 8 S Val( 4S) 1.89090 -0.71013 118 Br 8 S Ryd( 5S) 0.00002 19.04878 119 Br 8 px Val( 4p) 1.72692 -0.32595 120 Br 8 px Ryd( 5p) 0.00086 0.56932 121 Br 8 py Val( 4p) 1.85867 -0.31550 122 Br 8 py Ryd( 5p) 0.00036 0.60699 123 Br 8 pz Val( 4p) 1.91941 -0.31196 124 Br 8 pz Ryd( 5p) 0.00023 0.55455 [ 56 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Al 1 1.31643 9.99924 1.60984 0.07450 11.68357 Al 2 1.31643 9.99924 1.60984 0.07450 11.68357 Cl 3 -0.48783 9.99968 7.48001 0.00814 17.48783 Cl 4 -0.48783 9.99968 7.48001 0.00814 17.48783 Cl 5 -0.43122 9.99969 7.42300 0.00853 17.43122 Cl 6 -0.43122 9.99969 7.42300 0.00853 17.43122 Br 7 -0.39738 28.00000 7.39590 0.00147 35.39738 Br 8 -0.39738 28.00000 7.39590 0.00147 35.39738 ======================================================================= * Total * 0.00000 115.99721 47.81750 0.18529 164.00000 Natural Population -------------------------------------------------------- Effective Core 56.00000 Core 59.99721 ( 99.9953% of 60) Valence 47.81750 ( 99.6198% of 48) Natural Minimal Basis 163.81471 ( 99.8870% of 164) Natural Rydberg Basis 0.18529 ( 0.1130% of 164) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.63)3p( 0.98)3d( 0.05)4p( 0.02) Al 2 [core]3S( 0.63)3p( 0.98)3d( 0.05)4p( 0.02) Cl 3 [core]3S( 1.89)3p( 5.59)3d( 0.01) Cl 4 [core]3S( 1.89)3p( 5.59)3d( 0.01) Cl 5 [core]3S( 1.87)3p( 5.56)3d( 0.01) Cl 6 [core]3S( 1.87)3p( 5.56)3d( 0.01) Br 7 [core]4S( 1.89)4p( 5.51) Br 8 [core]4S( 1.89)4p( 5.51) 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) 1.90 162.96705 1.03295 30 8 0 16 0 4 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 56.00000 Core 59.99719 ( 99.995% of 60) Valence Lewis 46.96986 ( 97.854% of 48) ================== ============================ Total Lewis 162.96705 ( 99.370% of 164) ----------------------------------------------------- Valence non-Lewis 0.84696 ( 0.516% of 164) Rydberg non-Lewis 0.18599 ( 0.113% of 164) ================== ============================ Total non-Lewis 1.03295 ( 0.630% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97671) BD ( 1)Al 1 -Cl 4 ( 17.32%) 0.4162*Al 1 s( 29.96%)p 2.25( 67.41%)d 0.09( 2.63%) 0.0000 -0.0001 0.5472 -0.0127 0.0000 -0.6980 -0.0448 0.0000 0.4293 0.0243 0.0000 0.0000 0.0000 -0.1174 0.0000 0.0000 0.0874 -0.0701 ( 82.68%) 0.9093*Cl 4 s( 28.99%)p 2.44( 70.82%)d 0.01( 0.19%) 0.0000 0.0000 0.5384 -0.0003 0.0000 0.7352 -0.0235 0.0000 -0.4087 0.0096 0.0000 0.0000 0.0000 -0.0321 0.0000 0.0000 0.0194 -0.0212 2. (1.96825) BD ( 1)Al 1 -Cl 5 ( 12.06%) 0.3472*Al 1 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 -0.0010 0.4486 0.0129 0.0000 0.0053 -0.0015 0.0003 -0.5373 -0.0159 0.0002 0.6894 0.0461 -0.0015 0.0028 -0.1502 -0.0874 0.0446 ( 87.94%) 0.9378*Cl 5 s( 22.77%)p 3.39( 77.09%)d 0.01( 0.14%) 0.0000 -0.0002 0.4771 0.0078 0.0000 0.0056 0.0000 0.0000 0.7064 0.0006 0.0000 -0.5214 0.0048 0.0002 -0.0002 -0.0310 -0.0102 0.0175 3. (1.96825) BD ( 1)Al 1 -Cl 6 ( 12.06%) 0.3472*Al 1 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 -0.0010 0.4486 0.0129 0.0000 0.0053 -0.0015 0.0003 -0.5373 -0.0159 -0.0002 -0.6894 -0.0461 -0.0015 -0.0028 0.1502 -0.0874 0.0446 ( 87.94%) 0.9378*Cl 6 s( 22.77%)p 3.39( 77.09%)d 0.01( 0.14%) 0.0000 -0.0002 0.4771 0.0078 0.0000 0.0056 0.0000 0.0000 0.7064 0.0006 0.0000 0.5214 -0.0048 0.0002 0.0002 0.0310 -0.0102 0.0175 4. (1.96928) BD ( 1)Al 1 -Br 7 ( 21.10%) 0.4594*Al 1 s( 29.64%)p 2.29( 67.81%)d 0.09( 2.55%) 0.0000 0.0001 -0.5445 0.0002 0.0000 -0.6929 -0.0516 -0.0001 -0.4410 -0.0303 0.0000 0.0000 0.0000 -0.1189 0.0000 0.0000 -0.0826 0.0674 ( 78.90%) 0.8882*Br 7 s( 21.65%)p 3.62( 78.35%) -0.4653 -0.0010 0.7640 0.0226 0.4464 0.0105 0.0000 0.0000 5. (1.97671) BD ( 1)Al 2 -Cl 3 ( 17.32%) 0.4162*Al 2 s( 29.96%)p 2.25( 67.41%)d 0.09( 2.63%) 0.0000 0.0001 -0.5472 0.0127 0.0000 -0.6980 -0.0448 0.0000 0.4293 0.0243 0.0000 0.0000 0.0000 0.1174 0.0000 0.0000 -0.0874 0.0701 ( 82.68%) 0.9093*Cl 3 s( 28.99%)p 2.44( 70.82%)d 0.01( 0.19%) 0.0000 0.0000 -0.5384 0.0003 0.0000 0.7352 -0.0235 0.0000 -0.4087 0.0096 0.0000 0.0000 0.0000 0.0321 0.0000 0.0000 -0.0194 0.0212 6. (1.96825) BD ( 1)Al 2 -Cl 5 ( 12.06%) 0.3472*Al 2 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 0.0010 -0.4486 -0.0129 0.0000 0.0053 -0.0015 0.0003 -0.5373 -0.0159 -0.0002 -0.6894 -0.0461 0.0015 0.0028 -0.1502 0.0874 -0.0446 ( 87.94%) 0.9378*Cl 5 s( 22.77%)p 3.39( 77.09%)d 0.01( 0.14%) 0.0000 0.0002 -0.4771 -0.0078 0.0000 0.0056 0.0000 0.0000 0.7064 0.0006 0.0000 0.5214 -0.0048 -0.0002 -0.0002 -0.0310 0.0102 -0.0175 7. (1.96825) BD ( 1)Al 2 -Cl 6 ( 12.06%) 0.3472*Al 2 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 0.0010 -0.4486 -0.0129 0.0000 0.0053 -0.0015 0.0003 -0.5373 -0.0159 0.0002 0.6894 0.0461 0.0015 -0.0028 0.1502 0.0874 -0.0446 ( 87.94%) 0.9378*Cl 6 s( 22.77%)p 3.39( 77.09%)d 0.01( 0.14%) 0.0000 0.0002 -0.4771 -0.0078 0.0000 0.0056 0.0000 0.0000 0.7064 0.0006 0.0000 -0.5214 0.0048 -0.0002 0.0002 0.0310 0.0102 -0.0175 8. (1.96928) BD ( 1)Al 2 -Br 8 ( 21.10%) 0.4594*Al 2 s( 29.64%)p 2.29( 67.81%)d 0.09( 2.55%) 0.0000 -0.0001 0.5445 -0.0002 0.0000 -0.6929 -0.0516 -0.0001 -0.4410 -0.0303 0.0000 0.0000 0.0000 0.1189 0.0000 0.0000 0.0826 -0.0674 ( 78.90%) 0.8882*Br 8 s( 21.65%)p 3.62( 78.35%) 0.4653 0.0010 0.7640 0.0226 0.4464 0.0105 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. (1.99943) 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 0.0000 0.0000 0.0000 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0001 11. (1.99996) CR ( 3)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99992) CR ( 4)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0002 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 0.0000 0.0001 0.0000 0.0000 14. (2.00000) CR ( 1)Al 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99943) CR ( 2)Al 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0001 16. (1.99996) CR ( 3)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99992) CR ( 4)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99991) CR ( 5)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 19. (2.00000) CR ( 1)Cl 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99977) CR ( 2)Cl 3 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 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 21. (1.99995) CR ( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 -1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99997) CR ( 4)Cl 3 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 23. (1.99999) CR ( 5)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (2.00000) CR ( 1)Cl 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99977) CR ( 2)Cl 4 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 -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 26. (1.99995) CR ( 3)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.99997) CR ( 4)Cl 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 28. (1.99999) CR ( 5)Cl 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. (2.00000) CR ( 1)Cl 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. (1.99979) CR ( 2)Cl 5 s(100.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. (1.99999) CR ( 3)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. (1.99994) CR ( 4)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33. (1.99997) CR ( 5)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. (2.00000) CR ( 1)Cl 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. (1.99979) CR ( 2)Cl 6 s(100.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. (1.99999) CR ( 3)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. (1.99994) CR ( 4)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. (1.99997) CR ( 5)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. (1.98350) LP ( 1)Cl 3 s( 70.98%)p 0.41( 29.00%)d 0.00( 0.02%) 0.0000 -0.0004 0.8425 0.0004 0.0002 0.4755 -0.0076 -0.0001 -0.2526 0.0034 0.0000 0.0000 0.0000 0.0095 0.0000 0.0000 -0.0060 0.0066 40. (1.93151) LP ( 2)Cl 3 s( 0.01%)p 1.00( 99.93%)d 0.00( 0.06%) 0.0000 0.0000 0.0086 -0.0007 0.0000 -0.4809 -0.0052 0.0000 -0.8763 -0.0096 0.0000 0.0000 0.0000 0.0126 0.0000 0.0000 0.0215 0.0004 41. (1.92440) LP ( 3)Cl 3 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0117 0.0000 -0.0218 0.0122 0.0000 0.0000 42. (1.98350) LP ( 1)Cl 4 s( 70.98%)p 0.41( 29.00%)d 0.00( 0.02%) 0.0000 -0.0004 0.8425 0.0004 -0.0002 -0.4755 0.0076 0.0001 0.2526 -0.0034 0.0000 0.0000 0.0000 0.0095 0.0000 0.0000 -0.0060 0.0066 43. (1.93151) LP ( 2)Cl 4 s( 0.01%)p 1.00( 99.93%)d 0.00( 0.06%) 0.0000 0.0000 0.0086 -0.0007 0.0000 0.4809 0.0052 0.0000 0.8763 0.0096 0.0000 0.0000 0.0000 0.0126 0.0000 0.0000 0.0215 0.0004 44. (1.92440) LP ( 3)Cl 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0117 0.0000 0.0218 -0.0122 0.0000 0.0000 45. (1.98243) LP ( 1)Cl 5 s( 54.47%)p 0.84( 45.50%)d 0.00( 0.03%) 0.0000 -0.0002 0.7380 -0.0089 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.6745 -0.0037 0.0000 0.0000 0.0000 -0.0004 -0.0171 46. (1.95290) LP ( 2)Cl 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.9997 0.0057 0.0000 -0.0080 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.0231 0.0003 0.0000 0.0000 47. (1.98243) LP ( 1)Cl 6 s( 54.47%)p 0.84( 45.50%)d 0.00( 0.03%) 0.0000 -0.0002 0.7380 -0.0089 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.6745 0.0037 0.0000 0.0000 0.0000 -0.0004 -0.0171 48. (1.95290) LP ( 2)Cl 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.9997 0.0057 0.0000 -0.0080 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0231 -0.0003 0.0000 0.0000 49. (1.97996) LP ( 1)Br 7 s( 78.30%)p 0.28( 21.70%) 0.8848 -0.0005 0.4136 0.0017 0.2143 0.0009 0.0000 0.0000 50. (1.92815) LP ( 2)Br 7 s( 0.04%)p99.99( 99.96%) 0.0209 0.0003 -0.4948 0.0043 0.8687 -0.0077 0.0000 0.0000 51. (1.91960) LP ( 3)Br 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0099 52. (1.97996) LP ( 1)Br 8 s( 78.30%)p 0.28( 21.70%) 0.8848 -0.0005 -0.4136 -0.0017 -0.2143 -0.0009 0.0000 0.0000 53. (1.92815) LP ( 2)Br 8 s( 0.04%)p99.99( 99.96%) 0.0209 0.0003 0.4948 -0.0043 -0.8687 0.0077 0.0000 0.0000 54. (1.91960) LP ( 3)Br 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0099 55. (0.02588) RY*( 1)Al 1 s( 0.14%)p99.99( 20.37%)d99.99( 79.49%) 0.0000 0.0000 0.0299 0.0218 0.0000 0.0074 -0.0366 0.0000 0.1987 -0.4035 0.0000 0.0000 0.0000 -0.0495 0.0000 0.0000 -0.8417 0.2897 56. (0.02302) RY*( 2)Al 1 s( 0.00%)p 1.00( 19.84%)d 4.04( 80.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2209 -0.3868 0.0000 -0.0308 0.8948 0.0000 0.0000 57. (0.02014) RY*( 3)Al 1 s( 0.03%)p99.99( 36.66%)d99.99( 63.32%) 0.0000 0.0000 -0.0014 0.0160 0.0000 0.1750 -0.5795 0.0000 -0.0074 0.0093 0.0000 0.0000 0.0000 -0.7931 0.0000 0.0000 0.0578 -0.0284 58. (0.00828) RY*( 4)Al 1 s( 0.00%)p 1.00( 1.19%)d82.83( 98.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 -0.1092 0.0000 0.9939 -0.0131 0.0000 0.0000 59. (0.00520) RY*( 5)Al 1 s( 1.93%)p33.56( 64.82%)d17.21( 33.25%) 0.0000 0.0000 0.0071 0.1388 0.0000 -0.0395 -0.7304 0.0000 -0.0049 -0.3363 0.0000 0.0000 0.0000 0.5348 0.0000 0.0000 0.1953 0.0914 60. (0.00311) RY*( 6)Al 1 s( 4.61%)p10.41( 48.00%)d10.28( 47.39%) 0.0000 0.0000 0.0172 0.2140 0.0000 0.0166 0.3337 0.0000 0.0016 -0.6070 0.0000 0.0000 0.0000 -0.2263 0.0000 0.0000 0.4560 0.4634 61. (0.00206) RY*( 7)Al 1 s( 0.00%)p 1.00( 83.48%)d 0.20( 16.52%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0240 0.9134 0.0000 0.1055 0.3925 0.0000 0.0000 62. (0.00187) RY*( 8)Al 1 s( 8.16%)p 3.04( 24.77%)d 8.22( 67.07%) 0.0000 0.0000 -0.0223 0.2847 0.0000 0.0032 0.1155 0.0000 -0.0559 -0.4809 0.0000 0.0000 0.0000 -0.0581 0.0000 0.0000 -0.0581 -0.8148 63. (0.00068) RY*( 9)Al 1 s( 85.26%)p 0.14( 12.36%)d 0.03( 2.37%) 0.0000 0.0000 -0.0038 0.9234 0.0000 -0.0117 0.0072 0.0000 0.0340 0.3497 0.0000 0.0000 0.0000 0.0033 0.0000 0.0000 -0.0946 0.1215 64. (0.02588) RY*( 1)Al 2 s( 0.14%)p99.99( 20.37%)d99.99( 79.49%) 0.0000 0.0000 0.0299 0.0218 0.0000 -0.0074 0.0366 0.0000 -0.1987 0.4035 0.0000 0.0000 0.0000 -0.0495 0.0000 0.0000 -0.8417 0.2897 65. (0.02302) RY*( 2)Al 2 s( 0.00%)p 1.00( 19.84%)d 4.04( 80.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2209 0.3868 0.0000 -0.0308 0.8948 0.0000 0.0000 66. (0.02014) RY*( 3)Al 2 s( 0.03%)p99.99( 36.66%)d99.99( 63.32%) 0.0000 0.0000 -0.0014 0.0160 0.0000 -0.1750 0.5795 0.0000 0.0074 -0.0093 0.0000 0.0000 0.0000 -0.7931 0.0000 0.0000 0.0578 -0.0284 67. (0.00828) RY*( 4)Al 2 s( 0.00%)p 1.00( 1.19%)d82.83( 98.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.1092 0.0000 0.9939 -0.0131 0.0000 0.0000 68. (0.00520) RY*( 5)Al 2 s( 1.93%)p33.56( 64.82%)d17.21( 33.25%) 0.0000 0.0000 0.0071 0.1388 0.0000 0.0395 0.7304 0.0000 0.0049 0.3363 0.0000 0.0000 0.0000 0.5348 0.0000 0.0000 0.1953 0.0914 69. (0.00311) RY*( 6)Al 2 s( 4.61%)p10.41( 48.00%)d10.28( 47.39%) 0.0000 0.0000 0.0172 0.2140 0.0000 -0.0166 -0.3337 0.0000 -0.0016 0.6070 0.0000 0.0000 0.0000 -0.2263 0.0000 0.0000 0.4560 0.4634 70. (0.00206) RY*( 7)Al 2 s( 0.00%)p 1.00( 83.48%)d 0.20( 16.52%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0240 0.9134 0.0000 -0.1055 -0.3925 0.0000 0.0000 71. (0.00187) RY*( 8)Al 2 s( 8.16%)p 3.04( 24.77%)d 8.22( 67.07%) 0.0000 0.0000 -0.0223 0.2847 0.0000 -0.0032 -0.1155 0.0000 0.0559 0.4809 0.0000 0.0000 0.0000 -0.0581 0.0000 0.0000 -0.0581 -0.8148 72. (0.00068) RY*( 9)Al 2 s( 85.26%)p 0.14( 12.36%)d 0.03( 2.37%) 0.0000 0.0000 -0.0038 0.9234 0.0000 0.0117 -0.0072 0.0000 -0.0340 -0.3497 0.0000 0.0000 0.0000 0.0033 0.0000 0.0000 -0.0946 0.1215 73. (0.00027) RY*( 1)Cl 3 s( 60.55%)p 0.15( 9.09%)d 0.50( 30.36%) 0.0000 0.0000 0.0013 0.7781 0.0000 -0.0129 -0.1276 0.0000 -0.0109 0.2727 0.0000 0.0000 0.0000 -0.3330 0.0000 0.0000 -0.4251 0.1098 74. (0.00015) RY*( 2)Cl 3 s( 7.96%)p 2.79( 22.25%)d 8.77( 69.79%) 0.0000 0.0000 -0.0082 0.2820 0.0000 0.0290 0.2294 0.0000 -0.0064 0.4110 0.0000 0.0000 0.0000 -0.1529 0.0000 0.0000 0.7359 -0.3647 75. (0.00011) RY*( 3)Cl 3 s( 0.00%)p 1.00( 45.99%)d 1.17( 54.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0105 0.6781 0.0000 0.6508 -0.3414 0.0000 0.0000 76. (0.00012) RY*( 4)Cl 3 s( 1.18%)p50.29( 59.31%)d33.51( 39.51%) 0.0000 0.0000 0.0100 0.1081 0.0000 -0.0266 -0.7104 0.0000 0.0292 0.2947 0.0000 0.0000 0.0000 0.5342 0.0000 0.0000 0.2407 0.2278 77. (0.00007) RY*( 5)Cl 3 s( 0.00%)p 1.00( 50.19%)d 0.99( 49.81%) 78. (0.00004) RY*( 6)Cl 3 s( 7.19%)p10.01( 71.91%)d 2.91( 20.91%) 79. (0.00001) RY*( 7)Cl 3 s( 0.00%)p 1.00( 3.88%)d24.77( 96.12%) 80. (0.00001) RY*( 8)Cl 3 s( 19.45%)p 1.26( 24.48%)d 2.88( 56.08%) 81. (0.00001) RY*( 9)Cl 3 s( 3.70%)p 3.57( 13.22%)d22.46( 83.08%) 82. (0.00027) RY*( 1)Cl 4 s( 60.55%)p 0.15( 9.09%)d 0.50( 30.36%) 0.0000 0.0000 0.0013 0.7781 0.0000 0.0129 0.1276 0.0000 0.0109 -0.2727 0.0000 0.0000 0.0000 -0.3330 0.0000 0.0000 -0.4251 0.1098 83. (0.00015) RY*( 2)Cl 4 s( 7.96%)p 2.79( 22.25%)d 8.77( 69.79%) 0.0000 0.0000 -0.0082 0.2820 0.0000 -0.0290 -0.2294 0.0000 0.0064 -0.4110 0.0000 0.0000 0.0000 -0.1529 0.0000 0.0000 0.7359 -0.3647 84. (0.00011) RY*( 3)Cl 4 s( 0.00%)p 1.00( 45.99%)d 1.17( 54.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0105 0.6781 0.0000 -0.6508 0.3414 0.0000 0.0000 85. (0.00012) RY*( 4)Cl 4 s( 1.18%)p50.29( 59.31%)d33.51( 39.51%) 0.0000 0.0000 0.0100 0.1081 0.0000 0.0266 0.7104 0.0000 -0.0292 -0.2947 0.0000 0.0000 0.0000 0.5342 0.0000 0.0000 0.2407 0.2278 86. (0.00007) RY*( 5)Cl 4 s( 0.00%)p 1.00( 50.19%)d 0.99( 49.81%) 87. (0.00004) RY*( 6)Cl 4 s( 7.19%)p10.01( 71.91%)d 2.91( 20.91%) 88. (0.00001) RY*( 7)Cl 4 s( 0.00%)p 1.00( 3.88%)d24.77( 96.12%) 89. (0.00001) RY*( 8)Cl 4 s( 19.45%)p 1.26( 24.48%)d 2.88( 56.08%) 90. (0.00001) RY*( 9)Cl 4 s( 3.70%)p 3.57( 13.22%)d22.46( 83.08%) 91. (0.00039) RY*( 1)Cl 5 s( 0.34%)p26.40( 8.98%)d99.99( 90.68%) 0.0000 0.0000 -0.0006 0.0583 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0216 -0.2988 0.1195 0.0000 0.0000 -0.4448 -0.8335 92. (0.00035) RY*( 2)Cl 5 s( 67.60%)p 0.22( 14.77%)d 0.26( 17.63%) 0.0000 0.0000 0.0005 0.8222 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0105 -0.3842 -0.4003 0.0000 0.0000 0.0884 0.0904 93. (0.00026) RY*( 3)Cl 5 s( 0.00%)p 1.00( 9.56%)d 9.46( 90.44%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0011 0.0134 0.0000 0.0419 -0.3061 0.0000 0.0000 0.0000 0.0000 0.0501 0.9497 0.0000 0.0000 94. (0.00026) RY*( 4)Cl 5 s( 10.66%)p 0.32( 3.39%)d 8.07( 85.96%) 0.0000 0.0000 0.0003 0.3264 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0073 -0.1839 0.9068 0.0000 0.0000 0.1019 0.1642 95. (0.00018) RY*( 5)Cl 5 s( 0.00%)p 1.00( 47.51%)d 1.11( 52.49%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0165 -0.0357 0.0000 0.0076 0.6881 0.0000 0.0000 0.0000 0.0000 0.7005 0.1850 0.0000 0.0000 96. (0.00014) RY*( 6)Cl 5 s( 12.79%)p 2.90( 37.10%)d 3.92( 50.12%) 0.0000 0.0000 -0.0091 0.3575 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0220 0.6087 0.0394 0.0000 0.0000 -0.6843 0.1770 97. (0.00014) RY*( 7)Cl 5 s( 0.00%)p 1.00( 43.51%)d 1.30( 56.49%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0156 -0.1090 0.0000 0.0103 0.6503 0.0000 0.0000 0.0000 0.0000 -0.7095 0.2481 0.0000 0.0000 98. (0.00005) RY*( 8)Cl 5 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) 99. (0.00002) RY*( 9)Cl 5 s( 8.61%)p 4.17( 35.88%)d 6.45( 55.51%) 100. (0.00039) RY*( 1)Cl 6 s( 0.34%)p26.40( 8.98%)d99.99( 90.68%) 0.0000 0.0000 -0.0006 0.0583 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0216 0.2988 0.1195 0.0000 0.0000 -0.4448 -0.8335 101. (0.00035) RY*( 2)Cl 6 s( 67.60%)p 0.22( 14.77%)d 0.26( 17.63%) 0.0000 0.0000 0.0005 0.8222 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0105 0.3842 -0.4003 0.0000 0.0000 0.0884 0.0904 102. (0.00026) RY*( 3)Cl 6 s( 0.00%)p 1.00( 9.56%)d 9.46( 90.44%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0011 -0.0134 0.0000 -0.0419 0.3061 0.0000 0.0000 0.0000 0.0000 0.0501 0.9497 0.0000 0.0000 103. (0.00026) RY*( 4)Cl 6 s( 10.66%)p 0.32( 3.39%)d 8.07( 85.96%) 0.0000 0.0000 0.0003 0.3264 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0073 0.1839 0.9068 0.0000 0.0000 0.1019 0.1642 104. (0.00018) RY*( 5)Cl 6 s( 0.00%)p 1.00( 47.51%)d 1.11( 52.49%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0165 0.0357 0.0000 -0.0076 -0.6881 0.0000 0.0000 0.0000 0.0000 0.7005 0.1850 0.0000 0.0000 105. (0.00014) RY*( 6)Cl 6 s( 12.79%)p 2.90( 37.10%)d 3.92( 50.12%) 0.0000 0.0000 -0.0091 0.3575 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0220 -0.6087 0.0394 0.0000 0.0000 -0.6843 0.1770 106. (0.00014) RY*( 7)Cl 6 s( 0.00%)p 1.00( 43.51%)d 1.30( 56.49%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0156 -0.1090 0.0000 0.0103 0.6503 0.0000 0.0000 0.0000 0.0000 0.7095 -0.2481 0.0000 0.0000 107. (0.00005) RY*( 8)Cl 6 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) 108. (0.00002) RY*( 9)Cl 6 s( 8.61%)p 4.17( 35.88%)d 6.45( 55.51%) 109. (0.00007) RY*( 1)Br 7 s( 13.28%)p 6.53( 86.72%) 110. (0.00005) RY*( 2)Br 7 s( 2.66%)p36.61( 97.34%) 111. (0.00004) RY*( 3)Br 7 s( 0.00%)p 1.00(100.00%) 112. (0.00001) RY*( 4)Br 7 s( 84.07%)p 0.19( 15.93%) 113. (0.00007) RY*( 1)Br 8 s( 13.28%)p 6.53( 86.72%) 114. (0.00005) RY*( 2)Br 8 s( 2.66%)p36.61( 97.34%) 115. (0.00004) RY*( 3)Br 8 s( 0.00%)p 1.00(100.00%) 116. (0.00001) RY*( 4)Br 8 s( 84.07%)p 0.19( 15.93%) 117. (0.07895) BD*( 1)Al 1 -Cl 4 ( 82.68%) 0.9093*Al 1 s( 29.96%)p 2.25( 67.41%)d 0.09( 2.63%) 0.0000 -0.0001 0.5472 -0.0127 0.0000 -0.6980 -0.0448 0.0000 0.4293 0.0243 0.0000 0.0000 0.0000 -0.1174 0.0000 0.0000 0.0874 -0.0701 ( 17.32%) -0.4162*Cl 4 s( 28.99%)p 2.44( 70.82%)d 0.01( 0.19%) 0.0000 0.0000 0.5384 -0.0003 0.0000 0.7352 -0.0235 0.0000 -0.4087 0.0096 0.0000 0.0000 0.0000 -0.0321 0.0000 0.0000 0.0194 -0.0212 118. (0.13487) BD*( 1)Al 1 -Cl 5 ( 87.94%) 0.9378*Al 1 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 -0.0010 0.4486 0.0129 0.0000 0.0053 -0.0015 0.0003 -0.5373 -0.0159 0.0002 0.6894 0.0461 -0.0015 0.0028 -0.1502 -0.0874 0.0446 ( 12.06%) -0.3472*Cl 5 s( 22.77%)p 3.39( 77.09%)d 0.01( 0.14%) 0.0000 -0.0002 0.4771 0.0078 0.0000 0.0056 0.0000 0.0000 0.7064 0.0006 0.0000 -0.5214 0.0048 0.0002 -0.0002 -0.0310 -0.0102 0.0175 119. (0.13487) BD*( 1)Al 1 -Cl 6 ( 87.94%) 0.9378*Al 1 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 -0.0010 0.4486 0.0129 0.0000 0.0053 -0.0015 0.0003 -0.5373 -0.0159 -0.0002 -0.6894 -0.0461 -0.0015 -0.0028 0.1502 -0.0874 0.0446 ( 12.06%) -0.3472*Cl 6 s( 22.77%)p 3.39( 77.09%)d 0.01( 0.14%) 0.0000 -0.0002 0.4771 0.0078 0.0000 0.0056 0.0000 0.0000 0.7064 0.0006 0.0000 0.5214 -0.0048 0.0002 0.0002 0.0310 -0.0102 0.0175 120. (0.07479) BD*( 1)Al 1 -Br 7 ( 78.90%) 0.8882*Al 1 s( 29.64%)p 2.29( 67.81%)d 0.09( 2.55%) 0.0000 0.0001 -0.5445 0.0002 0.0000 -0.6929 -0.0516 -0.0001 -0.4410 -0.0303 0.0000 0.0000 0.0000 -0.1189 0.0000 0.0000 -0.0826 0.0674 ( 21.10%) -0.4594*Br 7 s( 21.65%)p 3.62( 78.35%) -0.4653 -0.0010 0.7640 0.0226 0.4464 0.0105 0.0000 0.0000 121. (0.07895) BD*( 1)Al 2 -Cl 3 ( 82.68%) 0.9093*Al 2 s( 29.96%)p 2.25( 67.41%)d 0.09( 2.63%) 0.0000 0.0001 -0.5472 0.0127 0.0000 -0.6980 -0.0448 0.0000 0.4293 0.0243 0.0000 0.0000 0.0000 0.1174 0.0000 0.0000 -0.0874 0.0701 ( 17.32%) -0.4162*Cl 3 s( 28.99%)p 2.44( 70.82%)d 0.01( 0.19%) 0.0000 0.0000 -0.5384 0.0003 0.0000 0.7352 -0.0235 0.0000 -0.4087 0.0096 0.0000 0.0000 0.0000 0.0321 0.0000 0.0000 -0.0194 0.0212 122. (0.13487) BD*( 1)Al 2 -Cl 5 ( 87.94%) 0.9378*Al 2 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 0.0010 -0.4486 -0.0129 0.0000 0.0053 -0.0015 0.0003 -0.5373 -0.0159 -0.0002 -0.6894 -0.0461 0.0015 0.0028 -0.1502 0.0874 -0.0446 ( 12.06%) -0.3472*Cl 5 s( 22.77%)p 3.39( 77.09%)d 0.01( 0.14%) 0.0000 0.0002 -0.4771 -0.0078 0.0000 0.0056 0.0000 0.0000 0.7064 0.0006 0.0000 0.5214 -0.0048 -0.0002 -0.0002 -0.0310 0.0102 -0.0175 123. (0.13487) BD*( 1)Al 2 -Cl 6 ( 87.94%) 0.9378*Al 2 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 0.0010 -0.4486 -0.0129 0.0000 0.0053 -0.0015 0.0003 -0.5373 -0.0159 0.0002 0.6894 0.0461 0.0015 -0.0028 0.1502 0.0874 -0.0446 ( 12.06%) -0.3472*Cl 6 s( 22.77%)p 3.39( 77.09%)d 0.01( 0.14%) 0.0000 0.0002 -0.4771 -0.0078 0.0000 0.0056 0.0000 0.0000 0.7064 0.0006 0.0000 -0.5214 0.0048 -0.0002 0.0002 0.0310 0.0102 -0.0175 124. (0.07479) BD*( 1)Al 2 -Br 8 ( 78.90%) 0.8882*Al 2 s( 29.64%)p 2.29( 67.81%)d 0.09( 2.55%) 0.0000 -0.0001 0.5445 -0.0002 0.0000 -0.6929 -0.0516 -0.0001 -0.4410 -0.0303 0.0000 0.0000 0.0000 0.1189 0.0000 0.0000 0.0826 -0.0674 ( 21.10%) -0.4594*Br 8 s( 21.65%)p 3.62( 78.35%) 0.4653 0.0010 0.7640 0.0226 0.4464 0.0105 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 4 90.0 151.3 90.0 148.6 2.7 -- -- -- 2. BD ( 1)Al 1 -Cl 5 44.9 270.0 36.9 270.4 8.0 126.2 89.5 8.9 3. BD ( 1)Al 1 -Cl 6 135.1 270.0 143.1 270.4 8.0 53.8 89.5 8.9 4. BD ( 1)Al 1 -Br 7 90.0 29.8 90.0 32.3 2.6 -- -- -- 5. BD ( 1)Al 2 -Cl 3 90.0 331.3 90.0 328.6 2.7 -- -- -- 6. BD ( 1)Al 2 -Cl 5 44.9 90.0 36.9 90.4 8.0 126.2 269.5 8.9 7. BD ( 1)Al 2 -Cl 6 135.1 90.0 143.1 90.4 8.0 53.8 269.5 8.9 8. BD ( 1)Al 2 -Br 8 90.0 209.8 90.0 212.3 2.6 -- -- -- 39. LP ( 1)Cl 3 -- -- 90.0 332.0 -- -- -- -- 40. LP ( 2)Cl 3 -- -- 90.0 241.2 -- -- -- -- 41. LP ( 3)Cl 3 -- -- 0.0 0.0 -- -- -- -- 42. LP ( 1)Cl 4 -- -- 90.0 152.0 -- -- -- -- 43. LP ( 2)Cl 4 -- -- 90.0 61.2 -- -- -- -- 44. LP ( 3)Cl 4 -- -- 0.0 0.0 -- -- -- -- 45. LP ( 1)Cl 5 -- -- 0.0 0.0 -- -- -- -- 46. LP ( 2)Cl 5 -- -- 90.0 359.5 -- -- -- -- 47. LP ( 1)Cl 6 -- -- 180.0 0.0 -- -- -- -- 48. LP ( 2)Cl 6 -- -- 90.0 359.5 -- -- -- -- 50. LP ( 2)Br 7 -- -- 90.0 119.7 -- -- -- -- 51. LP ( 3)Br 7 -- -- 0.0 0.0 -- -- -- -- 53. LP ( 2)Br 8 -- -- 90.0 299.7 -- -- -- -- 54. LP ( 3)Br 8 -- -- 0.0 0.0 -- -- -- -- 118. BD*( 1)Al 1 -Cl 5 44.9 270.0 36.9 270.4 8.0 126.2 89.5 8.9 119. BD*( 1)Al 1 -Cl 6 135.1 270.0 143.1 270.4 8.0 53.8 89.5 8.9 122. BD*( 1)Al 2 -Cl 5 44.9 90.0 36.9 90.4 8.0 126.2 269.5 8.9 123. BD*( 1)Al 2 -Cl 6 135.1 90.0 143.1 90.4 8.0 53.8 269.5 8.9 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Al 1 -Cl 4 / 57. RY*( 3)Al 1 0.90 1.10 0.028 1. BD ( 1)Al 1 -Cl 4 /118. BD*( 1)Al 1 -Cl 5 1.75 0.75 0.033 1. BD ( 1)Al 1 -Cl 4 /119. BD*( 1)Al 1 -Cl 6 1.75 0.75 0.033 1. BD ( 1)Al 1 -Cl 4 /120. BD*( 1)Al 1 -Br 7 0.92 0.84 0.025 2. BD ( 1)Al 1 -Cl 5 / 56. RY*( 2)Al 1 0.54 1.06 0.021 2. BD ( 1)Al 1 -Cl 5 / 70. RY*( 7)Al 2 0.53 0.88 0.019 2. BD ( 1)Al 1 -Cl 5 /117. BD*( 1)Al 1 -Cl 4 1.13 0.78 0.027 2. BD ( 1)Al 1 -Cl 5 /119. BD*( 1)Al 1 -Cl 6 2.87 0.70 0.041 2. BD ( 1)Al 1 -Cl 5 /120. BD*( 1)Al 1 -Br 7 1.23 0.79 0.028 2. BD ( 1)Al 1 -Cl 5 /121. BD*( 1)Al 2 -Cl 3 0.51 0.78 0.018 2. BD ( 1)Al 1 -Cl 5 /122. BD*( 1)Al 2 -Cl 5 0.89 0.70 0.023 2. BD ( 1)Al 1 -Cl 5 /123. BD*( 1)Al 2 -Cl 6 2.32 0.70 0.037 2. BD ( 1)Al 1 -Cl 5 /124. BD*( 1)Al 2 -Br 8 0.81 0.79 0.023 3. BD ( 1)Al 1 -Cl 6 / 56. RY*( 2)Al 1 0.54 1.06 0.021 3. BD ( 1)Al 1 -Cl 6 / 70. RY*( 7)Al 2 0.53 0.88 0.019 3. BD ( 1)Al 1 -Cl 6 /117. BD*( 1)Al 1 -Cl 4 1.13 0.78 0.027 3. BD ( 1)Al 1 -Cl 6 /118. BD*( 1)Al 1 -Cl 5 2.87 0.70 0.041 3. BD ( 1)Al 1 -Cl 6 /120. BD*( 1)Al 1 -Br 7 1.23 0.79 0.028 3. BD ( 1)Al 1 -Cl 6 /121. BD*( 1)Al 2 -Cl 3 0.51 0.78 0.018 3. BD ( 1)Al 1 -Cl 6 /122. BD*( 1)Al 2 -Cl 5 2.32 0.70 0.037 3. BD ( 1)Al 1 -Cl 6 /123. BD*( 1)Al 2 -Cl 6 0.89 0.70 0.023 3. BD ( 1)Al 1 -Cl 6 /124. BD*( 1)Al 2 -Br 8 0.81 0.79 0.023 4. BD ( 1)Al 1 -Br 7 /117. BD*( 1)Al 1 -Cl 4 1.85 0.66 0.032 4. BD ( 1)Al 1 -Br 7 /118. BD*( 1)Al 1 -Cl 5 2.72 0.58 0.036 4. BD ( 1)Al 1 -Br 7 /119. BD*( 1)Al 1 -Cl 6 2.72 0.58 0.036 5. BD ( 1)Al 2 -Cl 3 / 66. RY*( 3)Al 2 0.90 1.10 0.028 5. BD ( 1)Al 2 -Cl 3 /122. BD*( 1)Al 2 -Cl 5 1.75 0.75 0.033 5. BD ( 1)Al 2 -Cl 3 /123. BD*( 1)Al 2 -Cl 6 1.75 0.75 0.033 5. BD ( 1)Al 2 -Cl 3 /124. BD*( 1)Al 2 -Br 8 0.92 0.84 0.025 6. BD ( 1)Al 2 -Cl 5 / 61. RY*( 7)Al 1 0.53 0.88 0.019 6. BD ( 1)Al 2 -Cl 5 / 65. RY*( 2)Al 2 0.54 1.06 0.021 6. BD ( 1)Al 2 -Cl 5 /117. BD*( 1)Al 1 -Cl 4 0.51 0.78 0.018 6. BD ( 1)Al 2 -Cl 5 /118. BD*( 1)Al 1 -Cl 5 0.89 0.70 0.023 6. BD ( 1)Al 2 -Cl 5 /119. BD*( 1)Al 1 -Cl 6 2.32 0.70 0.037 6. BD ( 1)Al 2 -Cl 5 /120. BD*( 1)Al 1 -Br 7 0.81 0.79 0.023 6. BD ( 1)Al 2 -Cl 5 /121. BD*( 1)Al 2 -Cl 3 1.13 0.78 0.027 6. BD ( 1)Al 2 -Cl 5 /123. BD*( 1)Al 2 -Cl 6 2.87 0.70 0.041 6. BD ( 1)Al 2 -Cl 5 /124. BD*( 1)Al 2 -Br 8 1.23 0.79 0.028 7. BD ( 1)Al 2 -Cl 6 / 61. RY*( 7)Al 1 0.53 0.88 0.019 7. BD ( 1)Al 2 -Cl 6 / 65. RY*( 2)Al 2 0.54 1.06 0.021 7. BD ( 1)Al 2 -Cl 6 /117. BD*( 1)Al 1 -Cl 4 0.51 0.78 0.018 7. BD ( 1)Al 2 -Cl 6 /118. BD*( 1)Al 1 -Cl 5 2.32 0.70 0.037 7. BD ( 1)Al 2 -Cl 6 /119. BD*( 1)Al 1 -Cl 6 0.89 0.70 0.023 7. BD ( 1)Al 2 -Cl 6 /120. BD*( 1)Al 1 -Br 7 0.81 0.79 0.023 7. BD ( 1)Al 2 -Cl 6 /121. BD*( 1)Al 2 -Cl 3 1.13 0.78 0.027 7. BD ( 1)Al 2 -Cl 6 /122. BD*( 1)Al 2 -Cl 5 2.87 0.70 0.041 7. BD ( 1)Al 2 -Cl 6 /124. BD*( 1)Al 2 -Br 8 1.23 0.79 0.028 8. BD ( 1)Al 2 -Br 8 /121. BD*( 1)Al 2 -Cl 3 1.85 0.66 0.032 8. BD ( 1)Al 2 -Br 8 /122. BD*( 1)Al 2 -Cl 5 2.72 0.58 0.036 8. BD ( 1)Al 2 -Br 8 /123. BD*( 1)Al 2 -Cl 6 2.72 0.58 0.036 10. CR ( 2)Al 1 /122. BD*( 1)Al 2 -Cl 5 0.94 4.80 0.062 10. CR ( 2)Al 1 /123. BD*( 1)Al 2 -Cl 6 0.94 4.80 0.062 15. CR ( 2)Al 2 /118. BD*( 1)Al 1 -Cl 5 0.94 4.80 0.062 15. CR ( 2)Al 2 /119. BD*( 1)Al 1 -Cl 6 0.94 4.80 0.062 20. CR ( 2)Cl 3 / 64. RY*( 1)Al 2 0.54 10.17 0.066 20. CR ( 2)Cl 3 / 66. RY*( 3)Al 2 2.00 10.16 0.128 20. CR ( 2)Cl 3 / 69. RY*( 6)Al 2 0.66 10.07 0.073 25. CR ( 2)Cl 4 / 55. RY*( 1)Al 1 0.54 10.17 0.066 25. CR ( 2)Cl 4 / 57. RY*( 3)Al 1 2.00 10.16 0.128 25. CR ( 2)Cl 4 / 60. RY*( 6)Al 1 0.66 10.07 0.073 30. CR ( 2)Cl 5 / 55. RY*( 1)Al 1 0.51 10.44 0.065 30. CR ( 2)Cl 5 / 56. RY*( 2)Al 1 0.73 10.45 0.079 30. CR ( 2)Cl 5 / 64. RY*( 1)Al 2 0.51 10.44 0.065 30. CR ( 2)Cl 5 / 65. RY*( 2)Al 2 0.73 10.45 0.079 35. CR ( 2)Cl 6 / 55. RY*( 1)Al 1 0.51 10.44 0.065 35. CR ( 2)Cl 6 / 56. RY*( 2)Al 1 0.73 10.45 0.079 35. CR ( 2)Cl 6 / 64. RY*( 1)Al 2 0.51 10.44 0.065 35. CR ( 2)Cl 6 / 65. RY*( 2)Al 2 0.73 10.45 0.079 39. LP ( 1)Cl 3 / 64. RY*( 1)Al 2 0.60 1.28 0.025 39. LP ( 1)Cl 3 / 66. RY*( 3)Al 2 2.50 1.26 0.050 39. LP ( 1)Cl 3 / 69. RY*( 6)Al 2 0.92 1.17 0.029 39. LP ( 1)Cl 3 /124. BD*( 1)Al 2 -Br 8 1.23 1.00 0.032 40. LP ( 2)Cl 3 / 64. RY*( 1)Al 2 2.50 0.73 0.038 40. LP ( 2)Cl 3 / 66. RY*( 3)Al 2 0.72 0.72 0.020 40. LP ( 2)Cl 3 /113. RY*( 1)Br 8 0.65 4.04 0.047 40. LP ( 2)Cl 3 /116. RY*( 4)Br 8 0.82 16.07 0.104 40. LP ( 2)Cl 3 /122. BD*( 1)Al 2 -Cl 5 3.14 0.37 0.031 40. LP ( 2)Cl 3 /123. BD*( 1)Al 2 -Cl 6 3.14 0.37 0.031 40. LP ( 2)Cl 3 /124. BD*( 1)Al 2 -Br 8 7.37 0.45 0.052 41. LP ( 3)Cl 3 / 65. RY*( 2)Al 2 1.30 0.73 0.028 41. LP ( 3)Cl 3 / 67. RY*( 4)Al 2 1.92 0.75 0.034 41. LP ( 3)Cl 3 /122. BD*( 1)Al 2 -Cl 5 6.24 0.37 0.044 41. LP ( 3)Cl 3 /123. BD*( 1)Al 2 -Cl 6 6.24 0.37 0.044 42. LP ( 1)Cl 4 / 55. RY*( 1)Al 1 0.60 1.28 0.025 42. LP ( 1)Cl 4 / 57. RY*( 3)Al 1 2.50 1.26 0.050 42. LP ( 1)Cl 4 / 60. RY*( 6)Al 1 0.92 1.17 0.029 42. LP ( 1)Cl 4 /120. BD*( 1)Al 1 -Br 7 1.23 1.00 0.032 43. LP ( 2)Cl 4 / 55. RY*( 1)Al 1 2.50 0.73 0.038 43. LP ( 2)Cl 4 / 57. RY*( 3)Al 1 0.72 0.72 0.020 43. LP ( 2)Cl 4 /109. RY*( 1)Br 7 0.65 4.04 0.047 43. LP ( 2)Cl 4 /112. RY*( 4)Br 7 0.82 16.07 0.104 43. LP ( 2)Cl 4 /118. BD*( 1)Al 1 -Cl 5 3.14 0.37 0.031 43. LP ( 2)Cl 4 /119. BD*( 1)Al 1 -Cl 6 3.14 0.37 0.031 43. LP ( 2)Cl 4 /120. BD*( 1)Al 1 -Br 7 7.37 0.45 0.052 44. LP ( 3)Cl 4 / 56. RY*( 2)Al 1 1.30 0.73 0.028 44. LP ( 3)Cl 4 / 58. RY*( 4)Al 1 1.92 0.75 0.034 44. LP ( 3)Cl 4 /118. BD*( 1)Al 1 -Cl 5 6.24 0.37 0.044 44. LP ( 3)Cl 4 /119. BD*( 1)Al 1 -Cl 6 6.24 0.37 0.044 45. LP ( 1)Cl 5 / 55. RY*( 1)Al 1 0.54 1.19 0.023 45. LP ( 1)Cl 5 / 56. RY*( 2)Al 1 1.00 1.20 0.031 45. LP ( 1)Cl 5 / 64. RY*( 1)Al 2 0.54 1.19 0.023 45. LP ( 1)Cl 5 / 65. RY*( 2)Al 2 1.00 1.20 0.031 46. LP ( 2)Cl 5 /117. BD*( 1)Al 1 -Cl 4 2.94 0.51 0.035 46. LP ( 2)Cl 5 /120. BD*( 1)Al 1 -Br 7 3.14 0.51 0.036 46. LP ( 2)Cl 5 /121. BD*( 1)Al 2 -Cl 3 2.94 0.51 0.035 46. LP ( 2)Cl 5 /124. BD*( 1)Al 2 -Br 8 3.14 0.51 0.036 47. LP ( 1)Cl 6 / 55. RY*( 1)Al 1 0.54 1.19 0.023 47. LP ( 1)Cl 6 / 56. RY*( 2)Al 1 1.00 1.20 0.031 47. LP ( 1)Cl 6 / 64. RY*( 1)Al 2 0.54 1.19 0.023 47. LP ( 1)Cl 6 / 65. RY*( 2)Al 2 1.00 1.20 0.031 48. LP ( 2)Cl 6 /117. BD*( 1)Al 1 -Cl 4 2.94 0.51 0.035 48. LP ( 2)Cl 6 /120. BD*( 1)Al 1 -Br 7 3.14 0.51 0.036 48. LP ( 2)Cl 6 /121. BD*( 1)Al 2 -Cl 3 2.94 0.51 0.035 48. LP ( 2)Cl 6 /124. BD*( 1)Al 2 -Br 8 3.14 0.51 0.036 49. LP ( 1)Br 7 / 55. RY*( 1)Al 1 0.59 1.01 0.022 49. LP ( 1)Br 7 / 57. RY*( 3)Al 1 1.42 1.00 0.034 49. LP ( 1)Br 7 / 59. RY*( 5)Al 1 1.51 0.97 0.034 49. LP ( 1)Br 7 /109. RY*( 1)Br 7 0.66 4.32 0.048 49. LP ( 1)Br 7 /112. RY*( 4)Br 7 0.86 16.35 0.106 49. LP ( 1)Br 7 /117. BD*( 1)Al 1 -Cl 4 0.90 0.73 0.023 50. LP ( 2)Br 7 / 55. RY*( 1)Al 1 1.56 0.70 0.030 50. LP ( 2)Br 7 / 60. RY*( 6)Al 1 0.57 0.59 0.017 50. LP ( 2)Br 7 /117. BD*( 1)Al 1 -Cl 4 6.03 0.42 0.045 50. LP ( 2)Br 7 /118. BD*( 1)Al 1 -Cl 5 2.81 0.34 0.028 50. LP ( 2)Br 7 /119. BD*( 1)Al 1 -Cl 6 2.81 0.34 0.028 51. LP ( 3)Br 7 / 56. RY*( 2)Al 1 0.97 0.70 0.024 51. LP ( 3)Br 7 / 58. RY*( 4)Al 1 1.25 0.71 0.027 51. LP ( 3)Br 7 /118. BD*( 1)Al 1 -Cl 5 5.96 0.34 0.041 51. LP ( 3)Br 7 /119. BD*( 1)Al 1 -Cl 6 5.96 0.34 0.041 52. LP ( 1)Br 8 / 64. RY*( 1)Al 2 0.59 1.01 0.022 52. LP ( 1)Br 8 / 66. RY*( 3)Al 2 1.42 1.00 0.034 52. LP ( 1)Br 8 / 68. RY*( 5)Al 2 1.51 0.97 0.034 52. LP ( 1)Br 8 /113. RY*( 1)Br 8 0.66 4.32 0.048 52. LP ( 1)Br 8 /116. RY*( 4)Br 8 0.86 16.35 0.106 52. LP ( 1)Br 8 /121. BD*( 1)Al 2 -Cl 3 0.90 0.73 0.023 53. LP ( 2)Br 8 / 64. RY*( 1)Al 2 1.56 0.70 0.030 53. LP ( 2)Br 8 / 69. RY*( 6)Al 2 0.57 0.59 0.017 53. LP ( 2)Br 8 /121. BD*( 1)Al 2 -Cl 3 6.03 0.42 0.045 53. LP ( 2)Br 8 /122. BD*( 1)Al 2 -Cl 5 2.81 0.34 0.028 53. LP ( 2)Br 8 /123. BD*( 1)Al 2 -Cl 6 2.81 0.34 0.028 54. LP ( 3)Br 8 / 65. RY*( 2)Al 2 0.97 0.70 0.024 54. LP ( 3)Br 8 / 67. RY*( 4)Al 2 1.25 0.71 0.027 54. LP ( 3)Br 8 /122. BD*( 1)Al 2 -Cl 5 5.96 0.34 0.041 54. LP ( 3)Br 8 /123. BD*( 1)Al 2 -Cl 6 5.96 0.34 0.041 118. BD*( 1)Al 1 -Cl 5 / 55. RY*( 1)Al 1 1.28 0.36 0.068 118. BD*( 1)Al 1 -Cl 5 / 56. RY*( 2)Al 1 3.19 0.37 0.108 118. BD*( 1)Al 1 -Cl 5 / 93. RY*( 3)Cl 5 0.65 1.01 0.088 118. BD*( 1)Al 1 -Cl 5 /117. BD*( 1)Al 1 -Cl 4 1.83 0.08 0.034 118. BD*( 1)Al 1 -Cl 5 /120. BD*( 1)Al 1 -Br 7 2.79 0.09 0.043 119. BD*( 1)Al 1 -Cl 6 / 55. RY*( 1)Al 1 1.28 0.36 0.068 119. BD*( 1)Al 1 -Cl 6 / 56. RY*( 2)Al 1 3.19 0.37 0.108 119. BD*( 1)Al 1 -Cl 6 /102. RY*( 3)Cl 6 0.65 1.01 0.088 119. BD*( 1)Al 1 -Cl 6 /117. BD*( 1)Al 1 -Cl 4 1.83 0.08 0.034 119. BD*( 1)Al 1 -Cl 6 /120. BD*( 1)Al 1 -Br 7 2.79 0.09 0.043 122. BD*( 1)Al 2 -Cl 5 / 64. RY*( 1)Al 2 1.28 0.36 0.068 122. BD*( 1)Al 2 -Cl 5 / 65. RY*( 2)Al 2 3.19 0.37 0.108 122. BD*( 1)Al 2 -Cl 5 / 93. RY*( 3)Cl 5 0.65 1.01 0.088 122. BD*( 1)Al 2 -Cl 5 /121. BD*( 1)Al 2 -Cl 3 1.83 0.08 0.034 122. BD*( 1)Al 2 -Cl 5 /124. BD*( 1)Al 2 -Br 8 2.79 0.09 0.043 123. BD*( 1)Al 2 -Cl 6 / 64. RY*( 1)Al 2 1.28 0.36 0.068 123. BD*( 1)Al 2 -Cl 6 / 65. RY*( 2)Al 2 3.19 0.37 0.108 123. BD*( 1)Al 2 -Cl 6 /102. RY*( 3)Cl 6 0.65 1.01 0.088 123. BD*( 1)Al 2 -Cl 6 /121. BD*( 1)Al 2 -Cl 3 1.83 0.08 0.034 123. BD*( 1)Al 2 -Cl 6 /124. BD*( 1)Al 2 -Br 8 2.79 0.09 0.043 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Al2Cl4Br2) 1. BD ( 1)Al 1 -Cl 4 1.97671 -0.72697 118(g),119(g),120(g),57(g) 2. BD ( 1)Al 1 -Cl 5 1.96825 -0.67348 119(g),123(v),120(g),117(g) 122(g),124(v),56(g),70(v) 121(v) 3. BD ( 1)Al 1 -Cl 6 1.96825 -0.67348 118(g),122(v),120(g),117(g) 123(g),124(v),56(g),70(v) 121(v) 4. BD ( 1)Al 1 -Br 7 1.96928 -0.55260 118(g),119(g),117(g) 5. BD ( 1)Al 2 -Cl 3 1.97671 -0.72697 122(g),123(g),124(g),66(g) 6. BD ( 1)Al 2 -Cl 5 1.96825 -0.67348 123(g),119(v),124(g),121(g) 118(g),120(v),65(g),61(v) 117(v) 7. BD ( 1)Al 2 -Cl 6 1.96825 -0.67348 122(g),118(v),124(g),121(g) 119(g),120(v),65(g),61(v) 117(v) 8. BD ( 1)Al 2 -Br 8 1.96928 -0.55260 122(g),123(g),121(g) 9. CR ( 1)Al 1 2.00000 -55.60935 10. CR ( 2)Al 1 1.99943 -4.77066 122(v),123(v) 11. CR ( 3)Al 1 1.99996 -2.79909 12. CR ( 4)Al 1 1.99992 -2.80165 13. CR ( 5)Al 1 1.99991 -2.80333 14. CR ( 1)Al 2 2.00000 -55.60935 15. CR ( 2)Al 2 1.99943 -4.77066 118(v),119(v) 16. CR ( 3)Al 2 1.99996 -2.79909 17. CR ( 4)Al 2 1.99992 -2.80165 18. CR ( 5)Al 2 1.99991 -2.80333 19. CR ( 1)Cl 3 2.00000 -100.87474 20. CR ( 2)Cl 3 1.99977 -9.78150 66(v),69(v),64(v) 21. CR ( 3)Cl 3 1.99995 -7.22522 22. CR ( 4)Cl 3 1.99997 -7.22289 23. CR ( 5)Cl 3 1.99999 -7.22208 24. CR ( 1)Cl 4 2.00000 -100.87474 25. CR ( 2)Cl 4 1.99977 -9.78150 57(v),60(v),55(v) 26. CR ( 3)Cl 4 1.99995 -7.22522 27. CR ( 4)Cl 4 1.99997 -7.22289 28. CR ( 5)Cl 4 1.99999 -7.22208 29. CR ( 1)Cl 5 2.00000 -100.72222 30. CR ( 2)Cl 5 1.99979 -10.05805 56(v),65(v),55(v),64(v) 31. CR ( 3)Cl 5 1.99999 -7.27665 32. CR ( 4)Cl 5 1.99994 -7.28051 33. CR ( 5)Cl 5 1.99997 -7.27986 34. CR ( 1)Cl 6 2.00000 -100.72222 35. CR ( 2)Cl 6 1.99979 -10.05805 56(v),65(v),55(v),64(v) 36. CR ( 3)Cl 6 1.99999 -7.27665 37. CR ( 4)Cl 6 1.99994 -7.28051 38. CR ( 5)Cl 6 1.99997 -7.27986 39. LP ( 1)Cl 3 1.98350 -0.89060 66(v),124(v),69(v),64(v) 40. LP ( 2)Cl 3 1.93151 -0.34147 124(v),122(v),123(v),64(v) 116(r),66(v),113(r) 41. LP ( 3)Cl 3 1.92440 -0.34351 122(v),123(v),67(v),65(v) 42. LP ( 1)Cl 4 1.98350 -0.89060 57(v),120(v),60(v),55(v) 43. LP ( 2)Cl 4 1.93151 -0.34147 120(v),118(v),119(v),55(v) 112(r),57(v),109(r) 44. LP ( 3)Cl 4 1.92440 -0.34351 118(v),119(v),58(v),56(v) 45. LP ( 1)Cl 5 1.98243 -0.80888 56(v),65(v),55(v),64(v) 46. LP ( 2)Cl 5 1.95290 -0.39712 120(v),124(v),117(v),121(v) 47. LP ( 1)Cl 6 1.98243 -0.80888 56(v),65(v),55(v),64(v) 48. LP ( 2)Cl 6 1.95290 -0.39712 120(v),124(v),117(v),121(v) 49. LP ( 1)Br 7 1.97996 -0.62595 59(v),57(v),117(v),112(g) 109(g),55(v) 50. LP ( 2)Br 7 1.92815 -0.31077 117(v),118(v),119(v),55(v) 60(v) 51. LP ( 3)Br 7 1.91960 -0.31209 118(v),119(v),58(v),56(v) 52. LP ( 1)Br 8 1.97996 -0.62595 68(v),66(v),121(v),116(g) 113(g),64(v) 53. LP ( 2)Br 8 1.92815 -0.31077 121(v),122(v),123(v),64(v) 69(v) 54. LP ( 3)Br 8 1.91960 -0.31209 122(v),123(v),67(v),65(v) 55. RY*( 1)Al 1 0.02588 0.38570 56. RY*( 2)Al 1 0.02302 0.39094 57. RY*( 3)Al 1 0.02014 0.37419 58. RY*( 4)Al 1 0.00828 0.40267 59. RY*( 5)Al 1 0.00520 0.34099 60. RY*( 6)Al 1 0.00311 0.28361 61. RY*( 7)Al 1 0.00206 0.20984 62. RY*( 8)Al 1 0.00187 0.36998 63. RY*( 9)Al 1 0.00068 0.19467 64. RY*( 1)Al 2 0.02588 0.38570 65. RY*( 2)Al 2 0.02302 0.39094 66. RY*( 3)Al 2 0.02014 0.37419 67. RY*( 4)Al 2 0.00828 0.40267 68. RY*( 5)Al 2 0.00520 0.34099 69. RY*( 6)Al 2 0.00311 0.28361 70. RY*( 7)Al 2 0.00206 0.20984 71. RY*( 8)Al 2 0.00187 0.36998 72. RY*( 9)Al 2 0.00068 0.19467 73. RY*( 1)Cl 3 0.00027 0.79691 74. RY*( 2)Cl 3 0.00015 0.89377 75. RY*( 3)Cl 3 0.00011 0.64788 76. RY*( 4)Cl 3 0.00012 0.57369 77. RY*( 5)Cl 3 0.00007 0.75548 78. RY*( 6)Cl 3 0.00004 0.71864 79. RY*( 7)Cl 3 0.00001 0.84348 80. RY*( 8)Cl 3 0.00001 0.75053 81. RY*( 9)Cl 3 0.00001 0.80509 82. RY*( 1)Cl 4 0.00027 0.79691 83. RY*( 2)Cl 4 0.00015 0.89377 84. RY*( 3)Cl 4 0.00011 0.64788 85. RY*( 4)Cl 4 0.00012 0.57369 86. RY*( 5)Cl 4 0.00007 0.75548 87. RY*( 6)Cl 4 0.00004 0.71864 88. RY*( 7)Cl 4 0.00001 0.84348 89. RY*( 8)Cl 4 0.00001 0.75053 90. RY*( 9)Cl 4 0.00001 0.80509 91. RY*( 1)Cl 5 0.00039 0.75282 92. RY*( 2)Cl 5 0.00035 0.76786 93. RY*( 3)Cl 5 0.00026 1.03315 94. RY*( 4)Cl 5 0.00026 0.80500 95. RY*( 5)Cl 5 0.00018 0.69469 96. RY*( 6)Cl 5 0.00014 0.63287 97. RY*( 7)Cl 5 0.00014 0.67233 98. RY*( 8)Cl 5 0.00005 0.52099 99. RY*( 9)Cl 5 0.00002 0.77065 100. RY*( 1)Cl 6 0.00039 0.75282 101. RY*( 2)Cl 6 0.00035 0.76786 102. RY*( 3)Cl 6 0.00026 1.03315 103. RY*( 4)Cl 6 0.00026 0.80500 104. RY*( 5)Cl 6 0.00018 0.69469 105. RY*( 6)Cl 6 0.00014 0.63287 106. RY*( 7)Cl 6 0.00014 0.67233 107. RY*( 8)Cl 6 0.00005 0.52099 108. RY*( 9)Cl 6 0.00002 0.77065 109. RY*( 1)Br 7 0.00007 3.69501 110. RY*( 2)Br 7 0.00005 0.79843 111. RY*( 3)Br 7 0.00004 0.55469 112. RY*( 4)Br 7 0.00001 15.72858 113. RY*( 1)Br 8 0.00007 3.69501 114. RY*( 2)Br 8 0.00005 0.79843 115. RY*( 3)Br 8 0.00004 0.55469 116. RY*( 4)Br 8 0.00001 15.72858 117. BD*( 1)Al 1 -Cl 4 0.07895 0.10885 118. BD*( 1)Al 1 -Cl 5 0.13487 0.02583 122(g),119(g),123(v),56(g) 120(g),117(g),55(g),93(g) 119. BD*( 1)Al 1 -Cl 6 0.13487 0.02583 123(g),118(g),122(v),56(g) 120(g),117(g),55(g),102(g) 120. BD*( 1)Al 1 -Br 7 0.07479 0.11263 121. BD*( 1)Al 2 -Cl 3 0.07895 0.10885 122. BD*( 1)Al 2 -Cl 5 0.13487 0.02583 118(g),123(g),119(v),65(g) 124(g),121(g),64(g),93(g) 123. BD*( 1)Al 2 -Cl 6 0.13487 0.02583 119(g),122(g),118(v),65(g) 124(g),121(g),64(g),102(g) 124. BD*( 1)Al 2 -Br 8 0.07479 0.11263 ------------------------------- Total Lewis 162.96705 ( 99.3702%) Valence non-Lewis 0.84696 ( 0.5164%) Rydberg non-Lewis 0.18599 ( 0.1134%) ------------------------------- Total unit 1 164.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-SKCH-135-005|FOpt|RB3LYP|Gen|Al2Br2Cl4|MG4417|14 -May-2019|0||# opt freq b3lyp/gen pop=(nbo,full) geom=connectivity gfi nput pseudo=read||br_trans_opt_freq||0,1|Al,-0.5726393106,1.5187111635 ,0.|Al,0.5726393106,-1.5187111635,0.|Cl,2.64560157,-1.8129492998,0.|Cl ,-2.64560157,1.8129492998,0.|Cl,0.,0.,1.6271458852|Cl,0.,0.,-1.6271458 852|Br,0.8763947136,3.2720182131,0.|Br,-0.8763947136,-3.2720182131,0.| |Version=EM64W-G09RevD.01|State=1-AG|HF=-2352.4162881|RMSD=7.233e-009| RMSF=1.681e-005|Dipole=0.,0.,0.|Quadrupole=-2.2862623,-4.0859339,6.372 1962,0.2118954,0.,0.|PG=C02H [C2(Cl1.Cl1),SGH(Al2Br2Cl2)]||@ TERENCE, THIS IS STUPID STUFF: YOU EAT YOUR VICTUALS FAST ENOUGH; THERE CAN'T BE MUCH AMISS, 'TIS CLEAR TO SEE THE RATE YOU DRINK YOUR BEER. BUT OH, GOOD LORD, THE VERSE YOU MAKE, IT GIVES A CHAP THE BELLY-ACHE. THE COW, THE OLD COW, SHE IS DEAD; IT SLEEPS WELL, THE HORNED HEAD: WE POOR LADS, 'TIS OUR TURN NOW TO HEAR SUCH TUNES AS KILLED THE COW. PRETTY FRIENDSHIP 'TIS TO RHYME YOUR FRIENDS TO DEATH BEFORE THEIR TIME. MOPING, MELANCHOLY MAD: COME PIPE A TUNE TO DANCE TO, LAD. -- A. E. HOUSMAN Job cpu time: 0 days 0 hours 2 minutes 26.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue May 14 16:17:42 2019. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------ #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq ------------------------------------------------------------------ 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=7,6=2,11=2,14=-4,16=1,17=8,24=10,25=1,30=1,67=1,70=2,71=2,74=-5,82=7,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mg4417\Documents\Year 2 Labs\Term 3 Inorganic\Project\Pseudo_Br_only\Br Trans\br_trans_opt_freq.chk" ----------------- br_trans_opt_freq ----------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Al,0,-0.5726393106,1.5187111635,0. Al,0,0.5726393106,-1.5187111635,0. Cl,0,2.64560157,-1.8129492998,0. Cl,0,-2.64560157,1.8129492998,0. Cl,0,0.,0.,1.6271458852 Cl,0,0.,0.,-1.6271458852 Br,0,0.8763947136,3.2720182131,0. Br,0,-0.8763947136,-3.2720182131,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 2.0937 calculate D2E/DX2 analytically ! ! R2 R(1,5) 2.2983 calculate D2E/DX2 analytically ! ! R3 R(1,6) 2.2983 calculate D2E/DX2 analytically ! ! R4 R(1,7) 2.2746 calculate D2E/DX2 analytically ! ! R5 R(2,3) 2.0937 calculate D2E/DX2 analytically ! ! R6 R(2,5) 2.2983 calculate D2E/DX2 analytically ! ! R7 R(2,6) 2.2983 calculate D2E/DX2 analytically ! ! R8 R(2,8) 2.2746 calculate D2E/DX2 analytically ! ! A1 A(4,1,5) 109.8497 calculate D2E/DX2 analytically ! ! A2 A(4,1,6) 109.8497 calculate D2E/DX2 analytically ! ! A3 A(4,1,7) 121.4936 calculate D2E/DX2 analytically ! ! A4 A(5,1,6) 90.1432 calculate D2E/DX2 analytically ! ! A5 A(5,1,7) 110.5263 calculate D2E/DX2 analytically ! ! A6 A(6,1,7) 110.5263 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 109.8497 calculate D2E/DX2 analytically ! ! A8 A(3,2,6) 109.8497 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 121.4936 calculate D2E/DX2 analytically ! ! A10 A(5,2,6) 90.1432 calculate D2E/DX2 analytically ! ! A11 A(5,2,8) 110.5263 calculate D2E/DX2 analytically ! ! A12 A(6,2,8) 110.5263 calculate D2E/DX2 analytically ! ! A13 A(1,5,2) 89.8568 calculate D2E/DX2 analytically ! ! A14 A(1,6,2) 89.8568 calculate D2E/DX2 analytically ! ! D1 D(4,1,5,2) 111.2173 calculate D2E/DX2 analytically ! ! D2 D(6,1,5,2) 0.0 calculate D2E/DX2 analytically ! ! D3 D(7,1,5,2) -112.0456 calculate D2E/DX2 analytically ! ! D4 D(4,1,6,2) -111.2173 calculate D2E/DX2 analytically ! ! D5 D(5,1,6,2) 0.0 calculate D2E/DX2 analytically ! ! D6 D(7,1,6,2) 112.0456 calculate D2E/DX2 analytically ! ! D7 D(3,2,5,1) 111.2173 calculate D2E/DX2 analytically ! ! D8 D(6,2,5,1) 0.0 calculate D2E/DX2 analytically ! ! D9 D(8,2,5,1) -112.0456 calculate D2E/DX2 analytically ! ! D10 D(3,2,6,1) -111.2173 calculate D2E/DX2 analytically ! ! D11 D(5,2,6,1) 0.0 calculate D2E/DX2 analytically ! ! D12 D(8,2,6,1) 112.0456 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 -0.572639 1.518711 0.000000 2 13 0 0.572639 -1.518711 0.000000 3 17 0 2.645602 -1.812949 0.000000 4 17 0 -2.645602 1.812949 0.000000 5 17 0 0.000000 0.000000 1.627146 6 17 0 0.000000 0.000000 -1.627146 7 35 0 0.876395 3.272018 0.000000 8 35 0 -0.876395 -3.272018 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.246167 0.000000 3 Cl 4.632174 2.093740 0.000000 4 Cl 2.093740 4.632174 6.414357 0.000000 5 Cl 2.298261 2.298261 3.596331 3.596331 0.000000 6 Cl 2.298261 2.298261 3.596331 3.596331 3.254292 7 Br 2.274596 4.800349 5.383956 3.812262 3.757895 8 Br 4.800349 2.274596 3.812262 5.383956 3.757895 6 7 8 6 Cl 0.000000 7 Br 3.757895 0.000000 8 Br 3.757895 6.774709 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.623083 0.000000 2 13 0 0.000000 -1.623083 0.000000 3 17 0 1.835851 -2.629761 0.000000 4 17 0 -1.835851 2.629761 0.000000 5 17 0 0.000000 0.000000 1.627146 6 17 0 0.000000 0.000000 -1.627146 7 35 0 1.974438 2.752411 0.000000 8 35 0 -1.974438 -2.752411 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6238287 0.2263438 0.1890975 Basis read from chk: "\\icnas4.cc.ic.ac.uk\mg4417\Documents\Year 2 Labs\Term 3 I norganic\Project\Pseudo_Br_only\Br Trans\br_trans_opt_freq.chk" (5D, 7F) Pseudo-potential data read from chk file. AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 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 45 symmetry adapted cartesian basis functions of AG symmetry. There are 20 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 42 symmetry adapted cartesian basis functions of BU symmetry. There are 42 symmetry adapted basis functions of AG symmetry. There are 20 symmetry adapted basis functions of BG symmetry. There are 22 symmetry adapted basis functions of AU symmetry. There are 40 symmetry adapted basis functions of BU symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.9225058298 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= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.62D-03 NBF= 42 20 22 40 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 42 20 22 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mg4417\Documents\Year 2 Labs\Term 3 Inorganic\Project\Pseudo_Br_only\Br Trans\br_trans_opt_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (BU) (BG) (AU) (BG) (AG) (BU) Virtual (AG) (BU) (AU) (BU) (AG) (BG) (BU) (AG) (AG) (BG) (BU) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (BG) (AG) (AU) (AG) (BU) (BG) (AU) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (AU) (BG) (BU) (BU) (AU) (BG) (BG) (AG) (AU) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (AU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (BU) (AG) Keep R1 ints in memory in symmetry-blocked form, NReq=37730512. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41628813 A.U. after 1 cycles NFock= 1 Conv=0.15D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 124 NBasis= 124 NAE= 54 NBE= 54 NFC= 0 NFV= 0 NROrb= 124 NOA= 54 NOB= 54 NVA= 70 NVB= 70 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. 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 symmetry-blocked form, NReq=37662158. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 2.52D-14 6.67D-09 XBig12= 1.07D+02 4.40D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 2.52D-14 6.67D-09 XBig12= 1.06D+01 8.70D-01. 15 vectors produced by pass 2 Test12= 2.52D-14 6.67D-09 XBig12= 3.14D-01 1.55D-01. 15 vectors produced by pass 3 Test12= 2.52D-14 6.67D-09 XBig12= 1.87D-02 2.74D-02. 15 vectors produced by pass 4 Test12= 2.52D-14 6.67D-09 XBig12= 1.32D-04 1.98D-03. 15 vectors produced by pass 5 Test12= 2.52D-14 6.67D-09 XBig12= 3.59D-07 1.09D-04. 11 vectors produced by pass 6 Test12= 2.52D-14 6.67D-09 XBig12= 7.95D-10 4.65D-06. 3 vectors produced by pass 7 Test12= 2.52D-14 6.67D-09 XBig12= 1.56D-12 2.46D-07. 1 vectors produced by pass 8 Test12= 2.52D-14 6.67D-09 XBig12= 2.63D-15 8.49D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 105 with 15 vectors. Isotropic polarizability for W= 0.000000 104.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (BU) (BG) (AU) (BG) (AG) (BU) Virtual (AG) (BU) (AU) (BU) (AG) (BG) (BU) (AG) (AG) (BG) (BU) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (BG) (AG) (AU) (AG) (BU) (BG) (AU) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (AU) (BG) (BU) (BU) (AU) (BG) (BG) (AG) (AU) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (AU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -101.59180-101.59178-101.53723-101.53722 -56.16347 Alpha occ. eigenvalues -- -56.16345 -9.52752 -9.52747 -9.47100 -9.47098 Alpha occ. eigenvalues -- -7.28550 -7.28548 -7.28461 -7.28461 -7.28119 Alpha occ. eigenvalues -- -7.28116 -7.23061 -7.23061 -7.22595 -7.22595 Alpha occ. eigenvalues -- -7.22574 -7.22573 -4.25131 -4.25129 -2.80530 Alpha occ. eigenvalues -- -2.80530 -2.80451 -2.80448 -2.80280 -2.80279 Alpha occ. eigenvalues -- -0.91063 -0.88772 -0.83729 -0.83555 -0.78032 Alpha occ. eigenvalues -- -0.77931 -0.51122 -0.50841 -0.46390 -0.43348 Alpha occ. eigenvalues -- -0.42999 -0.41229 -0.40894 -0.40137 -0.38861 Alpha occ. eigenvalues -- -0.37180 -0.35665 -0.35273 -0.34933 -0.34825 Alpha occ. eigenvalues -- -0.32585 -0.32054 -0.32037 -0.31846 Alpha virt. eigenvalues -- -0.06387 -0.04769 -0.03210 0.01407 0.01981 Alpha virt. eigenvalues -- 0.02802 0.03042 0.05051 0.08433 0.11548 Alpha virt. eigenvalues -- 0.13243 0.14618 0.15186 0.16966 0.18326 Alpha virt. 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5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 109 7 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 0.00000 0.00000 0.00000 0.00000 111 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 112 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 4PX 0.00000 0.00000 0.00000 0.00001 0.00000 115 4PY 0.00000 0.00001 0.00001 0.00000 0.00003 116 4PZ 0.00001 0.00000 0.00000 0.00000 0.00002 117 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2S 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 121 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4PX 0.00000 0.00000 0.00000 0.00001 0.00000 123 4PY 0.00000 0.00001 0.00001 0.00000 0.00003 124 4PZ 0.00001 0.00000 0.00000 0.00000 0.00002 91 92 93 94 95 91 6 Cl 1S 2.16354 92 2S -0.16760 2.40803 93 2PX 0.00000 0.00000 2.12449 94 2PY 0.00000 0.00000 0.00000 2.10218 95 2PZ 0.00000 0.00000 0.00000 0.00000 2.10843 96 3S 0.00105 -0.16631 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 -0.11555 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 -0.09631 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.10159 100 4S 0.00285 -0.08083 0.00000 0.00000 0.00000 101 4PX 0.00000 0.00000 -0.01662 0.00000 0.00000 102 4PY 0.00000 0.00000 0.00000 -0.01275 0.00000 103 4PZ 0.00000 0.00000 0.00000 0.00000 -0.01320 104 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 105 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 106 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 107 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 108 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 109 7 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 0.00000 0.00000 0.00000 0.00000 111 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 112 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 4PX 0.00000 0.00000 0.00000 0.00001 0.00000 115 4PY 0.00000 0.00001 0.00001 0.00001 0.00000 116 4PZ 0.00000 0.00001 0.00000 0.00001 0.00000 117 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2S 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 121 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4PX 0.00000 0.00000 0.00000 0.00001 0.00000 123 4PY 0.00000 0.00001 0.00001 0.00001 0.00000 124 4PZ 0.00000 0.00001 0.00000 0.00001 0.00000 96 97 98 99 100 96 3S 1.16552 97 3PX 0.00000 1.06273 98 3PY 0.00000 0.00000 0.91374 99 3PZ 0.00000 0.00000 0.00000 0.95008 100 4S 0.41755 0.00000 0.00000 0.00000 0.24638 101 4PX 0.00000 0.34165 0.00000 0.00000 0.00000 102 4PY 0.00000 0.00000 0.23919 0.00000 0.00000 103 4PZ 0.00000 0.00000 0.00000 0.26310 0.00000 104 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 105 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 106 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 107 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 108 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 109 7 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00001 110 2S 0.00000 -0.00004 -0.00004 0.00000 0.00008 111 3PX 0.00000 0.00000 -0.00001 0.00000 0.00009 112 3PY 0.00000 0.00000 -0.00001 0.00000 -0.00023 113 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00015 114 4PX -0.00013 -0.00007 -0.00043 -0.00009 0.00072 115 4PY -0.00020 -0.00054 -0.00060 -0.00034 -0.00186 116 4PZ -0.00014 -0.00015 -0.00040 -0.00003 -0.00132 117 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00001 118 2S 0.00000 -0.00004 -0.00004 0.00000 0.00008 119 3PX 0.00000 0.00000 -0.00001 0.00000 0.00009 120 3PY 0.00000 0.00000 -0.00001 0.00000 -0.00023 121 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00015 122 4PX -0.00013 -0.00007 -0.00043 -0.00009 0.00072 123 4PY -0.00020 -0.00054 -0.00060 -0.00034 -0.00186 124 4PZ -0.00014 -0.00015 -0.00040 -0.00003 -0.00132 101 102 103 104 105 101 4PX 0.28411 102 4PY 0.00000 0.16799 103 4PZ 0.00000 0.00000 0.19138 104 5D 0 0.00000 0.00000 0.00000 0.00160 105 5D+1 0.00000 0.00000 0.00000 0.00000 0.00106 106 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 107 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 108 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 109 7 Br 1S -0.00002 0.00001 0.00000 0.00000 0.00000 110 2S -0.00038 0.00004 0.00004 0.00000 0.00000 111 3PX -0.00003 -0.00014 -0.00002 0.00000 0.00000 112 3PY -0.00036 -0.00053 -0.00029 0.00000 0.00000 113 3PZ -0.00005 -0.00038 -0.00004 0.00000 0.00000 114 4PX -0.00011 -0.00068 0.00004 0.00000 0.00000 115 4PY -0.00231 -0.00267 -0.00170 0.00000 0.00001 116 4PZ -0.00024 -0.00232 -0.00009 0.00001 0.00000 117 8 Br 1S -0.00002 0.00001 0.00000 0.00000 0.00000 118 2S -0.00038 0.00004 0.00004 0.00000 0.00000 119 3PX -0.00003 -0.00014 -0.00002 0.00000 0.00000 120 3PY -0.00036 -0.00053 -0.00029 0.00000 0.00000 121 3PZ -0.00005 -0.00038 -0.00004 0.00000 0.00000 122 4PX -0.00011 -0.00068 0.00004 0.00000 0.00000 123 4PY -0.00231 -0.00267 -0.00170 0.00000 0.00001 124 4PZ -0.00024 -0.00232 -0.00009 0.00001 0.00000 106 107 108 109 110 106 5D-1 0.00290 107 5D+2 0.00000 0.00037 108 5D-2 0.00000 0.00000 0.00026 109 7 Br 1S 0.00000 0.00000 0.00000 0.16371 110 2S 0.00000 0.00000 0.00000 0.31593 1.17565 111 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 112 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 4PX 0.00000 0.00001 0.00000 0.00000 0.00000 115 4PY 0.00001 0.00000 0.00003 0.00000 0.00000 116 4PZ 0.00000 0.00000 0.00002 0.00000 0.00000 117 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2S 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 121 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4PX 0.00000 0.00001 0.00000 0.00000 0.00000 123 4PY 0.00001 0.00000 0.00003 0.00000 0.00000 124 4PZ 0.00000 0.00000 0.00002 0.00000 0.00000 111 112 113 114 115 111 3PX 0.49940 112 3PY 0.00000 0.55843 113 3PZ 0.00000 0.00000 0.57943 114 4PX 0.26227 0.00000 0.00000 0.30451 115 4PY 0.00000 0.32880 0.00000 0.00000 0.42317 116 4PZ 0.00000 0.00000 0.36697 0.00000 0.00000 117 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2S 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 121 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 123 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 124 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 4PZ 0.50416 117 8 Br 1S 0.00000 0.16371 118 2S 0.00000 0.31593 1.17565 119 3PX 0.00000 0.00000 0.00000 0.49940 120 3PY 0.00000 0.00000 0.00000 0.00000 0.55843 121 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4PX 0.00000 0.00000 0.00000 0.26227 0.00000 123 4PY 0.00000 0.00000 0.00000 0.00000 0.32880 124 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 121 3PZ 0.57943 122 4PX 0.00000 0.30451 123 4PY 0.00000 0.00000 0.42317 124 4PZ 0.36697 0.00000 0.00000 0.50416 Gross orbital populations: 1 1 1 Al 1S 1.99969 2 2S 1.99530 3 2PX 1.98840 4 2PY 1.98722 5 2PZ 1.98715 6 3S 0.83720 7 3PX 0.52314 8 3PY 0.42339 9 3PZ 0.33151 10 4S -0.06842 11 4PX 0.01136 12 4PY 0.08751 13 4PZ 0.06870 14 5D 0 0.04074 15 5D+1 0.04665 16 5D-1 0.07781 17 5D+2 0.08287 18 5D-2 0.08687 19 2 Al 1S 1.99969 20 2S 1.99530 21 2PX 1.98840 22 2PY 1.98722 23 2PZ 1.98715 24 3S 0.83720 25 3PX 0.52314 26 3PY 0.42339 27 3PZ 0.33151 28 4S -0.06842 29 4PX 0.01136 30 4PY 0.08751 31 4PZ 0.06870 32 5D 0 0.04074 33 5D+1 0.04665 34 5D-1 0.07781 35 5D+2 0.08287 36 5D-2 0.08687 37 3 Cl 1S 1.99965 38 2S 1.99704 39 2PX 1.99034 40 2PY 1.99117 41 2PZ 1.99163 42 3S 1.40947 43 3PX 1.15071 44 3PY 1.23367 45 3PZ 1.25879 46 4S 0.52488 47 4PX 0.43323 48 4PY 0.55681 49 4PZ 0.63512 50 5D 0 0.00176 51 5D+1 0.00159 52 5D-1 0.00057 53 5D+2 0.00306 54 5D-2 0.00443 55 4 Cl 1S 1.99965 56 2S 1.99704 57 2PX 1.99034 58 2PY 1.99117 59 2PZ 1.99163 60 3S 1.40947 61 3PX 1.15071 62 3PY 1.23367 63 3PZ 1.25879 64 4S 0.52488 65 4PX 0.43323 66 4PY 0.55681 67 4PZ 0.63512 68 5D 0 0.00176 69 5D+1 0.00159 70 5D-1 0.00057 71 5D+2 0.00306 72 5D-2 0.00443 73 5 Cl 1S 1.99964 74 2S 1.99720 75 2PX 1.99194 76 2PY 1.99001 77 2PZ 1.99077 78 3S 1.41452 79 3PX 1.30680 80 3PY 1.16858 81 3PZ 1.20449 82 4S 0.52863 83 4PX 0.62376 84 4PY 0.44907 85 4PZ 0.48008 86 5D 0 0.00321 87 5D+1 0.00168 88 5D-1 0.00714 89 5D+2 0.00099 90 5D-2 0.00073 91 6 Cl 1S 1.99964 92 2S 1.99720 93 2PX 1.99194 94 2PY 1.99001 95 2PZ 1.99077 96 3S 1.41452 97 3PX 1.30680 98 3PY 1.16858 99 3PZ 1.20449 100 4S 0.52863 101 4PX 0.62376 102 4PY 0.44907 103 4PZ 0.48008 104 5D 0 0.00321 105 5D+1 0.00168 106 5D-1 0.00714 107 5D+2 0.00099 108 5D-2 0.00073 109 7 Br 1S 0.48107 110 2S 1.47917 111 3PX 0.86280 112 3PY 0.93840 113 3PZ 0.96786 114 4PX 0.67933 115 4PY 0.82356 116 4PZ 0.91757 117 8 Br 1S 0.48107 118 2S 1.47917 119 3PX 0.86280 120 3PY 0.93840 121 3PZ 0.96786 122 4PX 0.67933 123 4PY 0.82356 124 4PZ 0.91757 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.290961 -0.044092 -0.004639 0.419899 0.199140 0.199140 2 Al -0.044092 11.290961 0.419899 -0.004639 0.199140 0.199140 3 Cl -0.004639 0.419899 16.822990 -0.000003 -0.018508 -0.018508 4 Cl 0.419899 -0.004639 -0.000003 16.822990 -0.018508 -0.018508 5 Cl 0.199140 0.199140 -0.018508 -0.018508 16.884040 -0.050069 6 Cl 0.199140 0.199140 -0.018508 -0.018508 -0.050069 16.884040 7 Br 0.448362 -0.001692 0.000002 -0.017329 -0.017991 -0.017991 8 Br -0.001692 0.448362 -0.017329 0.000002 -0.017991 -0.017991 7 8 1 Al 0.448362 -0.001692 2 Al -0.001692 0.448362 3 Cl 0.000002 -0.017329 4 Cl -0.017329 0.000002 5 Cl -0.017991 -0.017991 6 Cl -0.017991 -0.017991 7 Br 6.756409 -0.000003 8 Br -0.000003 6.756409 Mulliken charges: 1 1 Al 0.492922 2 Al 0.492922 3 Cl -0.183905 4 Cl -0.183905 5 Cl -0.159252 6 Cl -0.159252 7 Br -0.149765 8 Br -0.149765 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.492922 2 Al 0.492922 3 Cl -0.183905 4 Cl -0.183905 5 Cl -0.159252 6 Cl -0.159252 7 Br -0.149765 8 Br -0.149765 APT charges: 1 1 Al 1.822825 2 Al 1.822825 3 Cl -0.580823 4 Cl -0.580823 5 Cl -0.722507 6 Cl -0.722507 7 Br -0.519495 8 Br -0.519495 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.822825 2 Al 1.822825 3 Cl -0.580823 4 Cl -0.580823 5 Cl -0.722507 6 Cl -0.722507 7 Br -0.519495 8 Br -0.519495 Electronic spatial extent (au): = 2637.2451 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= -114.6686 YY= -116.8630 ZZ= -102.9096 XY= -0.5851 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1882 YY= -5.3826 ZZ= 8.5708 XY= -0.5851 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1362.4777 YYYY= -3096.3084 ZZZZ= -521.3494 XXXY= -130.7559 XXXZ= 0.0000 YYYX= -137.6415 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -757.6778 XXZZ= -322.2961 YYZZ= -572.5379 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -45.7182 N-N= 8.239225058298D+02 E-N=-7.231273730749D+03 KE= 2.329924262545D+03 Symmetry AG KE= 1.006872199479D+03 Symmetry BG KE= 1.577372397528D+02 Symmetry AU KE= 4.362807497859D+02 Symmetry BU KE= 7.290340735271D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -101.591797 137.057720 2 (AU)--O -101.591776 137.060765 3 (AG)--O -101.537229 137.060070 4 (BU)--O -101.537223 137.061017 5 (AG)--O -56.163473 79.221813 6 (BU)--O -56.163455 79.224136 7 (AG)--O -9.527525 21.697827 8 (AU)--O -9.527468 21.705348 9 (AG)--O -9.470996 21.704214 10 (BU)--O -9.470976 21.706698 11 (BU)--O -7.285499 20.529862 12 (BG)--O -7.285483 20.532902 13 (AU)--O -7.284614 20.537381 14 (AG)--O -7.284607 20.540020 15 (BU)--O -7.281188 20.542524 16 (BG)--O -7.281157 20.547700 17 (BU)--O -7.230613 20.535280 18 (AG)--O -7.230612 20.535497 19 (BG)--O -7.225951 20.546425 20 (AU)--O -7.225948 20.546830 21 (BU)--O -7.225738 20.544104 22 (AG)--O -7.225729 20.545561 23 (AG)--O -4.251311 10.834692 24 (BU)--O -4.251295 10.838073 25 (BG)--O -2.805299 9.814152 26 (AU)--O -2.805297 9.814081 27 (AG)--O -2.804508 9.805533 28 (BU)--O -2.804475 9.805813 29 (AG)--O -2.802799 9.804088 30 (BU)--O -2.802790 9.805580 31 (AG)--O -0.910626 2.878609 32 (AU)--O -0.887719 3.150223 33 (BU)--O -0.837292 3.022765 34 (AG)--O -0.835551 3.070317 35 (BU)--O -0.780322 0.524494 36 (AG)--O -0.779313 0.532375 37 (BU)--O -0.511223 1.854029 38 (AG)--O -0.508409 2.053907 39 (BG)--O -0.463901 2.082150 40 (BU)--O -0.433484 1.941603 41 (AG)--O -0.429987 1.975982 42 (AU)--O -0.412292 2.468843 43 (BU)--O -0.408935 2.055985 44 (BG)--O -0.401374 2.255176 45 (AG)--O -0.388608 1.284466 46 (BU)--O -0.371797 1.568627 47 (AU)--O -0.356648 2.125284 48 (AG)--O -0.352728 1.983272 49 (BU)--O -0.349328 2.056089 50 (BG)--O -0.348250 2.295476 51 (AU)--O -0.325847 0.731619 52 (BG)--O -0.320540 0.794639 53 (AG)--O -0.320372 0.850137 54 (BU)--O -0.318459 0.900358 55 (AG)--V -0.063871 1.934832 56 (BU)--V -0.047692 2.318773 57 (AU)--V -0.032098 1.323871 58 (BU)--V 0.014068 1.011548 59 (AG)--V 0.019812 1.489384 60 (BG)--V 0.028019 1.484213 61 (BU)--V 0.030423 1.265620 62 (AG)--V 0.050514 1.090043 63 (AG)--V 0.084325 1.049152 64 (BG)--V 0.115478 1.120764 65 (BU)--V 0.132433 1.262492 66 (AU)--V 0.146180 1.226866 67 (BU)--V 0.151863 1.472859 68 (AG)--V 0.169656 1.451638 69 (AG)--V 0.183255 1.456301 70 (BU)--V 0.196107 0.994625 71 (AG)--V 0.279067 1.480546 72 (BU)--V 0.329432 1.758287 73 (BG)--V 0.330194 2.238257 74 (AG)--V 0.332467 1.668330 75 (AU)--V 0.336771 1.487691 76 (AG)--V 0.351979 1.517911 77 (BU)--V 0.372574 1.271913 78 (BG)--V 0.374265 1.341183 79 (AU)--V 0.378338 2.008690 80 (AG)--V 0.412372 2.011971 81 (BU)--V 0.433671 1.718068 82 (BG)--V 0.441388 1.611936 83 (AU)--V 0.474219 2.240950 84 (BU)--V 0.478748 2.155681 85 (AG)--V 0.493685 2.500917 86 (AG)--V 0.525202 1.691133 87 (AU)--V 0.532608 2.205423 88 (BG)--V 0.533129 2.741742 89 (BU)--V 0.535879 1.853351 90 (BU)--V 0.543476 2.417975 91 (AU)--V 0.552083 2.535746 92 (BG)--V 0.553759 2.901173 93 (BG)--V 0.588499 1.640561 94 (AG)--V 0.617919 2.013673 95 (AU)--V 0.619346 2.105928 96 (BU)--V 0.634731 3.022114 97 (BU)--V 0.639525 2.278281 98 (AG)--V 0.645669 2.180121 99 (BU)--V 0.646771 1.888482 100 (AG)--V 0.670441 3.287977 101 (BU)--V 0.688765 2.780948 102 (AG)--V 0.743252 2.605835 103 (AU)--V 0.798398 2.667645 104 (BG)--V 0.805429 2.650497 105 (AU)--V 0.818563 2.694841 106 (AG)--V 0.844598 2.685958 107 (AG)--V 0.846822 2.637972 108 (BU)--V 0.848054 2.656991 109 (AU)--V 0.854976 2.642722 110 (BG)--V 0.856514 2.640612 111 (BU)--V 0.867356 2.667440 112 (AG)--V 0.898121 2.660134 113 (BG)--V 0.950942 2.669300 114 (AU)--V 0.954663 2.688923 115 (AG)--V 0.968958 2.734251 116 (BU)--V 0.979939 2.694607 117 (BU)--V 1.051586 3.076360 118 (AG)--V 1.065570 3.291902 119 (AU)--V 1.091976 2.864120 120 (BG)--V 1.144596 2.930984 121 (AG)--V 1.255257 3.174478 122 (BU)--V 1.258466 3.168080 123 (BU)--V 19.297664 4.376297 124 (AG)--V 19.409807 4.380290 Total kinetic energy from orbitals= 2.329924262545D+03 Exact polarizability: 118.830 9.492 117.606 0.000 0.000 78.165 Approx polarizability: 171.695 13.505 143.207 0.000 0.000 111.044 ******************************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: br_trans_opt_freq Storage needed: 46708 in NPA, 61958 in NBO ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Al 1 S Cor( 1S) 2.00000 -55.60934 2 Al 1 S Cor( 2S) 1.99944 -4.77026 3 Al 1 S Val( 3S) 0.63384 -0.22834 4 Al 1 S Ryd( 4S) 0.00112 0.18499 5 Al 1 px Cor( 2p) 1.99996 -2.79910 6 Al 1 px Val( 3p) 0.35498 -0.00056 7 Al 1 px Ryd( 4p) 0.00947 0.22874 8 Al 1 py Cor( 2p) 1.99992 -2.80163 9 Al 1 py Val( 3p) 0.32232 -0.04333 10 Al 1 py Ryd( 4p) 0.00577 0.18242 11 Al 1 pz Cor( 2p) 1.99992 -2.80335 12 Al 1 pz Val( 3p) 0.29870 -0.06807 13 Al 1 pz Ryd( 4p) 0.00415 0.14225 14 Al 1 dxy Ryd( 3d) 0.01432 0.50971 15 Al 1 dxz Ryd( 3d) 0.00822 0.40554 16 Al 1 dyz Ryd( 3d) 0.01119 0.50171 17 Al 1 dx2y2 Ryd( 3d) 0.01518 0.46992 18 Al 1 dz2 Ryd( 3d) 0.00509 0.46660 19 Al 2 S Cor( 1S) 2.00000 -55.60934 20 Al 2 S Cor( 2S) 1.99944 -4.77026 21 Al 2 S Val( 3S) 0.63384 -0.22834 22 Al 2 S Ryd( 4S) 0.00112 0.18499 23 Al 2 px Cor( 2p) 1.99996 -2.79910 24 Al 2 px Val( 3p) 0.35498 -0.00056 25 Al 2 px Ryd( 4p) 0.00947 0.22874 26 Al 2 py Cor( 2p) 1.99992 -2.80163 27 Al 2 py Val( 3p) 0.32232 -0.04333 28 Al 2 py Ryd( 4p) 0.00577 0.18242 29 Al 2 pz Cor( 2p) 1.99992 -2.80335 30 Al 2 pz Val( 3p) 0.29870 -0.06807 31 Al 2 pz Ryd( 4p) 0.00415 0.14225 32 Al 2 dxy Ryd( 3d) 0.01432 0.50971 33 Al 2 dxz Ryd( 3d) 0.00822 0.40554 34 Al 2 dyz Ryd( 3d) 0.01119 0.50171 35 Al 2 dx2y2 Ryd( 3d) 0.01518 0.46992 36 Al 2 dz2 Ryd( 3d) 0.00509 0.46660 37 Cl 3 S Cor( 1S) 2.00000 -100.87471 38 Cl 3 S Cor( 2S) 1.99977 -9.78041 39 Cl 3 S Val( 3S) 1.88587 -1.09763 40 Cl 3 S Ryd( 4S) 0.00018 0.68557 41 Cl 3 px Cor( 2p) 1.99995 -7.22524 42 Cl 3 px Val( 3p) 1.78601 -0.36855 43 Cl 3 px Ryd( 4p) 0.00113 0.49294 44 Cl 3 py Cor( 2p) 1.99997 -7.22290 45 Cl 3 py Val( 3p) 1.88519 -0.34928 46 Cl 3 py Ryd( 4p) 0.00044 0.55282 47 Cl 3 pz Cor( 2p) 1.99999 -7.22208 48 Cl 3 pz Val( 3p) 1.92293 -0.34331 49 Cl 3 pz Ryd( 4p) 0.00035 0.50875 50 Cl 3 dxy Ryd( 3d) 0.00221 0.97733 51 Cl 3 dxz Ryd( 3d) 0.00098 0.87872 52 Cl 3 dyz Ryd( 3d) 0.00032 0.85917 53 Cl 3 dx2y2 Ryd( 3d) 0.00169 0.92657 54 Cl 3 dz2 Ryd( 3d) 0.00084 0.90601 55 Cl 4 S Cor( 1S) 2.00000 -100.87471 56 Cl 4 S Cor( 2S) 1.99977 -9.78041 57 Cl 4 S Val( 3S) 1.88587 -1.09763 58 Cl 4 S Ryd( 4S) 0.00018 0.68557 59 Cl 4 px Cor( 2p) 1.99995 -7.22524 60 Cl 4 px Val( 3p) 1.78601 -0.36855 61 Cl 4 px Ryd( 4p) 0.00113 0.49294 62 Cl 4 py Cor( 2p) 1.99997 -7.22290 63 Cl 4 py Val( 3p) 1.88519 -0.34928 64 Cl 4 py Ryd( 4p) 0.00044 0.55282 65 Cl 4 pz Cor( 2p) 1.99999 -7.22208 66 Cl 4 pz Val( 3p) 1.92293 -0.34331 67 Cl 4 pz Ryd( 4p) 0.00035 0.50875 68 Cl 4 dxy Ryd( 3d) 0.00221 0.97733 69 Cl 4 dxz Ryd( 3d) 0.00098 0.87872 70 Cl 4 dyz Ryd( 3d) 0.00032 0.85917 71 Cl 4 dx2y2 Ryd( 3d) 0.00169 0.92657 72 Cl 4 dz2 Ryd( 3d) 0.00084 0.90601 73 Cl 5 S Cor( 1S) 2.00000 -100.72219 74 Cl 5 S Cor( 2S) 1.99979 -10.05695 75 Cl 5 S Val( 3S) 1.86632 -1.13325 76 Cl 5 S Ryd( 4S) 0.00066 0.70259 77 Cl 5 px Cor( 2p) 1.99999 -7.27662 78 Cl 5 px Val( 3p) 1.95178 -0.39686 79 Cl 5 px Ryd( 4p) 0.00011 0.51188 80 Cl 5 py Cor( 2p) 1.99994 -7.28053 81 Cl 5 py Val( 3p) 1.76402 -0.41546 82 Cl 5 py Ryd( 4p) 0.00017 0.64060 83 Cl 5 pz Cor( 2p) 1.99997 -7.27986 84 Cl 5 pz Val( 3p) 1.84087 -0.42388 85 Cl 5 pz Ryd( 4p) 0.00024 0.52247 86 Cl 5 dxy Ryd( 3d) 0.00028 0.80970 87 Cl 5 dxz Ryd( 3d) 0.00120 0.80848 88 Cl 5 dyz Ryd( 3d) 0.00347 0.96154 89 Cl 5 dx2y2 Ryd( 3d) 0.00048 0.86051 90 Cl 5 dz2 Ryd( 3d) 0.00193 0.83363 91 Cl 6 S Cor( 1S) 2.00000 -100.72219 92 Cl 6 S Cor( 2S) 1.99979 -10.05695 93 Cl 6 S Val( 3S) 1.86632 -1.13325 94 Cl 6 S Ryd( 4S) 0.00066 0.70259 95 Cl 6 px Cor( 2p) 1.99999 -7.27662 96 Cl 6 px Val( 3p) 1.95178 -0.39686 97 Cl 6 px Ryd( 4p) 0.00011 0.51188 98 Cl 6 py Cor( 2p) 1.99994 -7.28053 99 Cl 6 py Val( 3p) 1.76402 -0.41546 100 Cl 6 py Ryd( 4p) 0.00017 0.64060 101 Cl 6 pz Cor( 2p) 1.99997 -7.27986 102 Cl 6 pz Val( 3p) 1.84087 -0.42388 103 Cl 6 pz Ryd( 4p) 0.00024 0.52247 104 Cl 6 dxy Ryd( 3d) 0.00028 0.80970 105 Cl 6 dxz Ryd( 3d) 0.00120 0.80848 106 Cl 6 dyz Ryd( 3d) 0.00347 0.96154 107 Cl 6 dx2y2 Ryd( 3d) 0.00048 0.86051 108 Cl 6 dz2 Ryd( 3d) 0.00193 0.83363 109 Br 7 S Val( 4S) 1.89090 -0.71013 110 Br 7 S Ryd( 5S) 0.00002 19.04878 111 Br 7 px Val( 4p) 1.72692 -0.32595 112 Br 7 px Ryd( 5p) 0.00086 0.56932 113 Br 7 py Val( 4p) 1.85867 -0.31550 114 Br 7 py Ryd( 5p) 0.00036 0.60699 115 Br 7 pz Val( 4p) 1.91941 -0.31196 116 Br 7 pz Ryd( 5p) 0.00023 0.55455 117 Br 8 S Val( 4S) 1.89090 -0.71013 118 Br 8 S Ryd( 5S) 0.00002 19.04878 119 Br 8 px Val( 4p) 1.72692 -0.32595 120 Br 8 px Ryd( 5p) 0.00086 0.56932 121 Br 8 py Val( 4p) 1.85867 -0.31550 122 Br 8 py Ryd( 5p) 0.00036 0.60699 123 Br 8 pz Val( 4p) 1.91941 -0.31196 124 Br 8 pz Ryd( 5p) 0.00023 0.55455 [ 56 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Al 1 1.31643 9.99924 1.60984 0.07450 11.68357 Al 2 1.31643 9.99924 1.60984 0.07450 11.68357 Cl 3 -0.48783 9.99968 7.48001 0.00814 17.48783 Cl 4 -0.48783 9.99968 7.48001 0.00814 17.48783 Cl 5 -0.43122 9.99969 7.42300 0.00853 17.43122 Cl 6 -0.43122 9.99969 7.42300 0.00853 17.43122 Br 7 -0.39738 28.00000 7.39590 0.00147 35.39738 Br 8 -0.39738 28.00000 7.39590 0.00147 35.39738 ======================================================================= * Total * 0.00000 115.99721 47.81750 0.18529 164.00000 Natural Population -------------------------------------------------------- Effective Core 56.00000 Core 59.99721 ( 99.9953% of 60) Valence 47.81750 ( 99.6198% of 48) Natural Minimal Basis 163.81471 ( 99.8870% of 164) Natural Rydberg Basis 0.18529 ( 0.1130% of 164) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.63)3p( 0.98)3d( 0.05)4p( 0.02) Al 2 [core]3S( 0.63)3p( 0.98)3d( 0.05)4p( 0.02) Cl 3 [core]3S( 1.89)3p( 5.59)3d( 0.01) Cl 4 [core]3S( 1.89)3p( 5.59)3d( 0.01) Cl 5 [core]3S( 1.87)3p( 5.56)3d( 0.01) Cl 6 [core]3S( 1.87)3p( 5.56)3d( 0.01) Br 7 [core]4S( 1.89)4p( 5.51) Br 8 [core]4S( 1.89)4p( 5.51) 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) 1.90 162.96705 1.03295 30 8 0 16 0 4 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 56.00000 Core 59.99719 ( 99.995% of 60) Valence Lewis 46.96986 ( 97.854% of 48) ================== ============================ Total Lewis 162.96705 ( 99.370% of 164) ----------------------------------------------------- Valence non-Lewis 0.84696 ( 0.516% of 164) Rydberg non-Lewis 0.18599 ( 0.113% of 164) ================== ============================ Total non-Lewis 1.03295 ( 0.630% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97671) BD ( 1)Al 1 -Cl 4 ( 17.32%) 0.4162*Al 1 s( 29.96%)p 2.25( 67.41%)d 0.09( 2.63%) 0.0000 -0.0001 0.5472 -0.0127 0.0000 -0.6980 -0.0448 0.0000 0.4293 0.0243 0.0000 0.0000 0.0000 -0.1174 0.0000 0.0000 0.0874 -0.0701 ( 82.68%) 0.9093*Cl 4 s( 28.99%)p 2.44( 70.82%)d 0.01( 0.19%) 0.0000 0.0000 0.5384 -0.0003 0.0000 0.7352 -0.0235 0.0000 -0.4087 0.0096 0.0000 0.0000 0.0000 -0.0321 0.0000 0.0000 0.0194 -0.0212 2. (1.96825) BD ( 1)Al 1 -Cl 5 ( 12.06%) 0.3472*Al 1 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 -0.0010 0.4486 0.0129 0.0000 0.0053 -0.0015 0.0003 -0.5373 -0.0159 0.0002 0.6894 0.0461 -0.0015 0.0028 -0.1502 -0.0874 0.0446 ( 87.94%) 0.9378*Cl 5 s( 22.77%)p 3.39( 77.09%)d 0.01( 0.14%) 0.0000 -0.0002 0.4771 0.0078 0.0000 0.0056 0.0000 0.0000 0.7064 0.0006 0.0000 -0.5214 0.0048 0.0002 -0.0002 -0.0310 -0.0102 0.0175 3. (1.96825) BD ( 1)Al 1 -Cl 6 ( 12.06%) 0.3472*Al 1 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 -0.0010 0.4486 0.0129 0.0000 0.0053 -0.0015 0.0003 -0.5373 -0.0159 -0.0002 -0.6894 -0.0461 -0.0015 -0.0028 0.1502 -0.0874 0.0446 ( 87.94%) 0.9378*Cl 6 s( 22.77%)p 3.39( 77.09%)d 0.01( 0.14%) 0.0000 -0.0002 0.4771 0.0078 0.0000 0.0056 0.0000 0.0000 0.7064 0.0006 0.0000 0.5214 -0.0048 0.0002 0.0002 0.0310 -0.0102 0.0175 4. (1.96928) BD ( 1)Al 1 -Br 7 ( 21.10%) 0.4594*Al 1 s( 29.64%)p 2.29( 67.81%)d 0.09( 2.55%) 0.0000 0.0001 -0.5445 0.0002 0.0000 -0.6929 -0.0516 -0.0001 -0.4410 -0.0303 0.0000 0.0000 0.0000 -0.1189 0.0000 0.0000 -0.0826 0.0674 ( 78.90%) 0.8882*Br 7 s( 21.65%)p 3.62( 78.35%) -0.4653 -0.0010 0.7640 0.0226 0.4464 0.0105 0.0000 0.0000 5. (1.97671) BD ( 1)Al 2 -Cl 3 ( 17.32%) 0.4162*Al 2 s( 29.96%)p 2.25( 67.41%)d 0.09( 2.63%) 0.0000 0.0001 -0.5472 0.0127 0.0000 -0.6980 -0.0448 0.0000 0.4293 0.0243 0.0000 0.0000 0.0000 0.1174 0.0000 0.0000 -0.0874 0.0701 ( 82.68%) 0.9093*Cl 3 s( 28.99%)p 2.44( 70.82%)d 0.01( 0.19%) 0.0000 0.0000 -0.5384 0.0003 0.0000 0.7352 -0.0235 0.0000 -0.4087 0.0096 0.0000 0.0000 0.0000 0.0321 0.0000 0.0000 -0.0194 0.0212 6. (1.96825) BD ( 1)Al 2 -Cl 5 ( 12.06%) 0.3472*Al 2 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 0.0010 -0.4486 -0.0129 0.0000 0.0053 -0.0015 0.0003 -0.5373 -0.0159 -0.0002 -0.6894 -0.0461 0.0015 0.0028 -0.1502 0.0874 -0.0446 ( 87.94%) 0.9378*Cl 5 s( 22.77%)p 3.39( 77.09%)d 0.01( 0.14%) 0.0000 0.0002 -0.4771 -0.0078 0.0000 0.0056 0.0000 0.0000 0.7064 0.0006 0.0000 0.5214 -0.0048 -0.0002 -0.0002 -0.0310 0.0102 -0.0175 7. (1.96825) BD ( 1)Al 2 -Cl 6 ( 12.06%) 0.3472*Al 2 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 0.0010 -0.4486 -0.0129 0.0000 0.0053 -0.0015 0.0003 -0.5373 -0.0159 0.0002 0.6894 0.0461 0.0015 -0.0028 0.1502 0.0874 -0.0446 ( 87.94%) 0.9378*Cl 6 s( 22.77%)p 3.39( 77.09%)d 0.01( 0.14%) 0.0000 0.0002 -0.4771 -0.0078 0.0000 0.0056 0.0000 0.0000 0.7064 0.0006 0.0000 -0.5214 0.0048 -0.0002 0.0002 0.0310 0.0102 -0.0175 8. (1.96928) BD ( 1)Al 2 -Br 8 ( 21.10%) 0.4594*Al 2 s( 29.64%)p 2.29( 67.81%)d 0.09( 2.55%) 0.0000 -0.0001 0.5445 -0.0002 0.0000 -0.6929 -0.0516 -0.0001 -0.4410 -0.0303 0.0000 0.0000 0.0000 0.1189 0.0000 0.0000 0.0826 -0.0674 ( 78.90%) 0.8882*Br 8 s( 21.65%)p 3.62( 78.35%) 0.4653 0.0010 0.7640 0.0226 0.4464 0.0105 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. (1.99943) 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 0.0000 0.0000 0.0000 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0001 11. (1.99996) CR ( 3)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99992) CR ( 4)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0002 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 0.0000 0.0001 0.0000 0.0000 14. (2.00000) CR ( 1)Al 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99943) CR ( 2)Al 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0001 16. (1.99996) CR ( 3)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99992) CR ( 4)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99991) CR ( 5)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 19. (2.00000) CR ( 1)Cl 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99977) CR ( 2)Cl 3 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 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 21. (1.99995) CR ( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 -1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99997) CR ( 4)Cl 3 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 23. (1.99999) CR ( 5)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (2.00000) CR ( 1)Cl 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99977) CR ( 2)Cl 4 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 -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 26. (1.99995) CR ( 3)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.99997) CR ( 4)Cl 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 28. (1.99999) CR ( 5)Cl 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. (2.00000) CR ( 1)Cl 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. (1.99979) CR ( 2)Cl 5 s(100.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. (1.99999) CR ( 3)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. (1.99994) CR ( 4)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33. (1.99997) CR ( 5)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. (2.00000) CR ( 1)Cl 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. (1.99979) CR ( 2)Cl 6 s(100.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. (1.99999) CR ( 3)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. (1.99994) CR ( 4)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. (1.99997) CR ( 5)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. (1.98350) LP ( 1)Cl 3 s( 70.98%)p 0.41( 29.00%)d 0.00( 0.02%) 0.0000 -0.0004 0.8425 0.0004 0.0002 0.4755 -0.0076 -0.0001 -0.2526 0.0034 0.0000 0.0000 0.0000 0.0095 0.0000 0.0000 -0.0060 0.0066 40. (1.93151) LP ( 2)Cl 3 s( 0.01%)p 1.00( 99.93%)d 0.00( 0.06%) 0.0000 0.0000 0.0086 -0.0007 0.0000 -0.4809 -0.0052 0.0000 -0.8763 -0.0096 0.0000 0.0000 0.0000 0.0126 0.0000 0.0000 0.0215 0.0004 41. (1.92440) LP ( 3)Cl 3 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0117 0.0000 -0.0218 0.0122 0.0000 0.0000 42. (1.98350) LP ( 1)Cl 4 s( 70.98%)p 0.41( 29.00%)d 0.00( 0.02%) 0.0000 -0.0004 0.8425 0.0004 -0.0002 -0.4755 0.0076 0.0001 0.2526 -0.0034 0.0000 0.0000 0.0000 0.0095 0.0000 0.0000 -0.0060 0.0066 43. (1.93151) LP ( 2)Cl 4 s( 0.01%)p 1.00( 99.93%)d 0.00( 0.06%) 0.0000 0.0000 0.0086 -0.0007 0.0000 0.4809 0.0052 0.0000 0.8763 0.0096 0.0000 0.0000 0.0000 0.0126 0.0000 0.0000 0.0215 0.0004 44. (1.92440) LP ( 3)Cl 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0117 0.0000 0.0218 -0.0122 0.0000 0.0000 45. (1.98243) LP ( 1)Cl 5 s( 54.47%)p 0.84( 45.50%)d 0.00( 0.03%) 0.0000 -0.0002 0.7380 -0.0089 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.6745 -0.0037 0.0000 0.0000 0.0000 -0.0004 -0.0171 46. (1.95290) LP ( 2)Cl 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.9997 0.0057 0.0000 -0.0080 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.0231 0.0003 0.0000 0.0000 47. (1.98243) LP ( 1)Cl 6 s( 54.47%)p 0.84( 45.50%)d 0.00( 0.03%) 0.0000 -0.0002 0.7380 -0.0089 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.6745 0.0037 0.0000 0.0000 0.0000 -0.0004 -0.0171 48. (1.95290) LP ( 2)Cl 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.9997 0.0057 0.0000 -0.0080 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0231 -0.0003 0.0000 0.0000 49. (1.97996) LP ( 1)Br 7 s( 78.30%)p 0.28( 21.70%) 0.8848 -0.0005 0.4136 0.0017 0.2143 0.0009 0.0000 0.0000 50. (1.92815) LP ( 2)Br 7 s( 0.04%)p99.99( 99.96%) 0.0209 0.0003 -0.4948 0.0043 0.8687 -0.0077 0.0000 0.0000 51. (1.91960) LP ( 3)Br 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0099 52. (1.97996) LP ( 1)Br 8 s( 78.30%)p 0.28( 21.70%) 0.8848 -0.0005 -0.4136 -0.0017 -0.2143 -0.0009 0.0000 0.0000 53. (1.92815) LP ( 2)Br 8 s( 0.04%)p99.99( 99.96%) 0.0209 0.0003 0.4948 -0.0043 -0.8687 0.0077 0.0000 0.0000 54. (1.91960) LP ( 3)Br 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0099 55. (0.02588) RY*( 1)Al 1 s( 0.14%)p99.99( 20.37%)d99.99( 79.49%) 0.0000 0.0000 0.0299 0.0218 0.0000 0.0074 -0.0366 0.0000 0.1987 -0.4035 0.0000 0.0000 0.0000 -0.0495 0.0000 0.0000 -0.8417 0.2897 56. (0.02302) RY*( 2)Al 1 s( 0.00%)p 1.00( 19.84%)d 4.04( 80.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2209 -0.3868 0.0000 -0.0308 0.8948 0.0000 0.0000 57. (0.02014) RY*( 3)Al 1 s( 0.03%)p99.99( 36.66%)d99.99( 63.32%) 0.0000 0.0000 -0.0014 0.0160 0.0000 0.1750 -0.5795 0.0000 -0.0074 0.0093 0.0000 0.0000 0.0000 -0.7931 0.0000 0.0000 0.0578 -0.0284 58. (0.00828) RY*( 4)Al 1 s( 0.00%)p 1.00( 1.19%)d82.83( 98.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 -0.1092 0.0000 0.9939 -0.0131 0.0000 0.0000 59. (0.00520) RY*( 5)Al 1 s( 1.93%)p33.56( 64.82%)d17.21( 33.25%) 0.0000 0.0000 0.0071 0.1388 0.0000 -0.0395 -0.7304 0.0000 -0.0049 -0.3363 0.0000 0.0000 0.0000 0.5348 0.0000 0.0000 0.1953 0.0914 60. (0.00311) RY*( 6)Al 1 s( 4.61%)p10.41( 48.00%)d10.28( 47.39%) 0.0000 0.0000 0.0172 0.2140 0.0000 0.0166 0.3337 0.0000 0.0016 -0.6070 0.0000 0.0000 0.0000 -0.2263 0.0000 0.0000 0.4560 0.4634 61. (0.00206) RY*( 7)Al 1 s( 0.00%)p 1.00( 83.48%)d 0.20( 16.52%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0240 0.9134 0.0000 0.1055 0.3925 0.0000 0.0000 62. (0.00187) RY*( 8)Al 1 s( 8.16%)p 3.04( 24.77%)d 8.22( 67.07%) 0.0000 0.0000 -0.0223 0.2847 0.0000 0.0032 0.1155 0.0000 -0.0559 -0.4809 0.0000 0.0000 0.0000 -0.0581 0.0000 0.0000 -0.0581 -0.8148 63. (0.00068) RY*( 9)Al 1 s( 85.26%)p 0.14( 12.36%)d 0.03( 2.37%) 0.0000 0.0000 -0.0038 0.9234 0.0000 -0.0117 0.0072 0.0000 0.0340 0.3497 0.0000 0.0000 0.0000 0.0033 0.0000 0.0000 -0.0946 0.1215 64. (0.02588) RY*( 1)Al 2 s( 0.14%)p99.99( 20.37%)d99.99( 79.49%) 0.0000 0.0000 0.0299 0.0218 0.0000 -0.0074 0.0366 0.0000 -0.1987 0.4035 0.0000 0.0000 0.0000 -0.0495 0.0000 0.0000 -0.8417 0.2897 65. (0.02302) RY*( 2)Al 2 s( 0.00%)p 1.00( 19.84%)d 4.04( 80.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2209 0.3868 0.0000 -0.0308 0.8948 0.0000 0.0000 66. (0.02014) RY*( 3)Al 2 s( 0.03%)p99.99( 36.66%)d99.99( 63.32%) 0.0000 0.0000 -0.0014 0.0160 0.0000 -0.1750 0.5795 0.0000 0.0074 -0.0093 0.0000 0.0000 0.0000 -0.7931 0.0000 0.0000 0.0578 -0.0284 67. (0.00828) RY*( 4)Al 2 s( 0.00%)p 1.00( 1.19%)d82.83( 98.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.1092 0.0000 0.9939 -0.0131 0.0000 0.0000 68. (0.00520) RY*( 5)Al 2 s( 1.93%)p33.56( 64.82%)d17.21( 33.25%) 0.0000 0.0000 0.0071 0.1388 0.0000 0.0395 0.7304 0.0000 0.0049 0.3363 0.0000 0.0000 0.0000 0.5348 0.0000 0.0000 0.1953 0.0914 69. (0.00311) RY*( 6)Al 2 s( 4.61%)p10.41( 48.00%)d10.28( 47.39%) 0.0000 0.0000 0.0172 0.2140 0.0000 -0.0166 -0.3337 0.0000 -0.0016 0.6070 0.0000 0.0000 0.0000 -0.2263 0.0000 0.0000 0.4560 0.4634 70. (0.00206) RY*( 7)Al 2 s( 0.00%)p 1.00( 83.48%)d 0.20( 16.52%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0240 0.9134 0.0000 -0.1055 -0.3925 0.0000 0.0000 71. (0.00187) RY*( 8)Al 2 s( 8.16%)p 3.04( 24.77%)d 8.22( 67.07%) 0.0000 0.0000 -0.0223 0.2847 0.0000 -0.0032 -0.1155 0.0000 0.0559 0.4809 0.0000 0.0000 0.0000 -0.0581 0.0000 0.0000 -0.0581 -0.8148 72. (0.00068) RY*( 9)Al 2 s( 85.26%)p 0.14( 12.36%)d 0.03( 2.37%) 0.0000 0.0000 -0.0038 0.9234 0.0000 0.0117 -0.0072 0.0000 -0.0340 -0.3497 0.0000 0.0000 0.0000 0.0033 0.0000 0.0000 -0.0946 0.1215 73. (0.00027) RY*( 1)Cl 3 s( 60.55%)p 0.15( 9.09%)d 0.50( 30.36%) 0.0000 0.0000 0.0013 0.7781 0.0000 -0.0129 -0.1276 0.0000 -0.0109 0.2727 0.0000 0.0000 0.0000 -0.3330 0.0000 0.0000 -0.4251 0.1098 74. (0.00015) RY*( 2)Cl 3 s( 7.96%)p 2.79( 22.25%)d 8.77( 69.79%) 0.0000 0.0000 -0.0082 0.2820 0.0000 0.0290 0.2294 0.0000 -0.0064 0.4110 0.0000 0.0000 0.0000 -0.1529 0.0000 0.0000 0.7359 -0.3647 75. (0.00011) RY*( 3)Cl 3 s( 0.00%)p 1.00( 45.99%)d 1.17( 54.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0105 0.6781 0.0000 0.6508 -0.3414 0.0000 0.0000 76. (0.00012) RY*( 4)Cl 3 s( 1.18%)p50.29( 59.31%)d33.51( 39.51%) 0.0000 0.0000 0.0100 0.1081 0.0000 -0.0266 -0.7104 0.0000 0.0292 0.2947 0.0000 0.0000 0.0000 0.5342 0.0000 0.0000 0.2407 0.2278 77. (0.00007) RY*( 5)Cl 3 s( 0.00%)p 1.00( 50.19%)d 0.99( 49.81%) 78. (0.00004) RY*( 6)Cl 3 s( 7.19%)p10.01( 71.91%)d 2.91( 20.91%) 79. (0.00001) RY*( 7)Cl 3 s( 0.00%)p 1.00( 3.88%)d24.77( 96.12%) 80. (0.00001) RY*( 8)Cl 3 s( 19.45%)p 1.26( 24.48%)d 2.88( 56.08%) 81. (0.00001) RY*( 9)Cl 3 s( 3.70%)p 3.57( 13.22%)d22.46( 83.08%) 82. (0.00027) RY*( 1)Cl 4 s( 60.55%)p 0.15( 9.09%)d 0.50( 30.36%) 0.0000 0.0000 0.0013 0.7781 0.0000 0.0129 0.1276 0.0000 0.0109 -0.2727 0.0000 0.0000 0.0000 -0.3330 0.0000 0.0000 -0.4251 0.1098 83. (0.00015) RY*( 2)Cl 4 s( 7.96%)p 2.79( 22.25%)d 8.77( 69.79%) 0.0000 0.0000 -0.0082 0.2820 0.0000 -0.0290 -0.2294 0.0000 0.0064 -0.4110 0.0000 0.0000 0.0000 -0.1529 0.0000 0.0000 0.7359 -0.3647 84. (0.00011) RY*( 3)Cl 4 s( 0.00%)p 1.00( 45.99%)d 1.17( 54.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0105 0.6781 0.0000 -0.6508 0.3414 0.0000 0.0000 85. (0.00012) RY*( 4)Cl 4 s( 1.18%)p50.29( 59.31%)d33.51( 39.51%) 0.0000 0.0000 0.0100 0.1081 0.0000 0.0266 0.7104 0.0000 -0.0292 -0.2947 0.0000 0.0000 0.0000 0.5342 0.0000 0.0000 0.2407 0.2278 86. (0.00007) RY*( 5)Cl 4 s( 0.00%)p 1.00( 50.19%)d 0.99( 49.81%) 87. (0.00004) RY*( 6)Cl 4 s( 7.19%)p10.01( 71.91%)d 2.91( 20.91%) 88. (0.00001) RY*( 7)Cl 4 s( 0.00%)p 1.00( 3.88%)d24.77( 96.12%) 89. (0.00001) RY*( 8)Cl 4 s( 19.45%)p 1.26( 24.48%)d 2.88( 56.08%) 90. (0.00001) RY*( 9)Cl 4 s( 3.70%)p 3.57( 13.22%)d22.46( 83.08%) 91. (0.00039) RY*( 1)Cl 5 s( 0.34%)p26.40( 8.98%)d99.99( 90.68%) 0.0000 0.0000 -0.0006 0.0583 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0216 -0.2988 0.1195 0.0000 0.0000 -0.4448 -0.8335 92. (0.00035) RY*( 2)Cl 5 s( 67.60%)p 0.22( 14.77%)d 0.26( 17.63%) 0.0000 0.0000 0.0005 0.8222 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0105 -0.3842 -0.4003 0.0000 0.0000 0.0884 0.0904 93. (0.00026) RY*( 3)Cl 5 s( 0.00%)p 1.00( 9.56%)d 9.46( 90.44%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0011 0.0134 0.0000 0.0419 -0.3061 0.0000 0.0000 0.0000 0.0000 0.0501 0.9497 0.0000 0.0000 94. (0.00026) RY*( 4)Cl 5 s( 10.66%)p 0.32( 3.39%)d 8.07( 85.96%) 0.0000 0.0000 0.0003 0.3264 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0073 -0.1839 0.9068 0.0000 0.0000 0.1019 0.1642 95. (0.00018) RY*( 5)Cl 5 s( 0.00%)p 1.00( 47.51%)d 1.11( 52.49%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0165 -0.0357 0.0000 0.0076 0.6881 0.0000 0.0000 0.0000 0.0000 0.7005 0.1850 0.0000 0.0000 96. (0.00014) RY*( 6)Cl 5 s( 12.79%)p 2.90( 37.10%)d 3.92( 50.12%) 0.0000 0.0000 -0.0091 0.3575 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0220 0.6087 0.0394 0.0000 0.0000 -0.6843 0.1770 97. (0.00014) RY*( 7)Cl 5 s( 0.00%)p 1.00( 43.51%)d 1.30( 56.49%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0156 -0.1090 0.0000 0.0103 0.6503 0.0000 0.0000 0.0000 0.0000 -0.7095 0.2481 0.0000 0.0000 98. (0.00005) RY*( 8)Cl 5 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) 99. (0.00002) RY*( 9)Cl 5 s( 8.61%)p 4.17( 35.88%)d 6.45( 55.51%) 100. (0.00039) RY*( 1)Cl 6 s( 0.34%)p26.40( 8.98%)d99.99( 90.68%) 0.0000 0.0000 -0.0006 0.0583 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0216 0.2988 0.1195 0.0000 0.0000 -0.4448 -0.8335 101. (0.00035) RY*( 2)Cl 6 s( 67.60%)p 0.22( 14.77%)d 0.26( 17.63%) 0.0000 0.0000 0.0005 0.8222 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0105 0.3842 -0.4003 0.0000 0.0000 0.0884 0.0904 102. (0.00026) RY*( 3)Cl 6 s( 0.00%)p 1.00( 9.56%)d 9.46( 90.44%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0011 -0.0134 0.0000 -0.0419 0.3061 0.0000 0.0000 0.0000 0.0000 0.0501 0.9497 0.0000 0.0000 103. (0.00026) RY*( 4)Cl 6 s( 10.66%)p 0.32( 3.39%)d 8.07( 85.96%) 0.0000 0.0000 0.0003 0.3264 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0073 0.1839 0.9068 0.0000 0.0000 0.1019 0.1642 104. (0.00018) RY*( 5)Cl 6 s( 0.00%)p 1.00( 47.51%)d 1.11( 52.49%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0165 0.0357 0.0000 -0.0076 -0.6881 0.0000 0.0000 0.0000 0.0000 0.7005 0.1850 0.0000 0.0000 105. (0.00014) RY*( 6)Cl 6 s( 12.79%)p 2.90( 37.10%)d 3.92( 50.12%) 0.0000 0.0000 -0.0091 0.3575 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0220 -0.6087 0.0394 0.0000 0.0000 -0.6843 0.1770 106. (0.00014) RY*( 7)Cl 6 s( 0.00%)p 1.00( 43.51%)d 1.30( 56.49%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0156 -0.1090 0.0000 0.0103 0.6503 0.0000 0.0000 0.0000 0.0000 0.7095 -0.2481 0.0000 0.0000 107. (0.00005) RY*( 8)Cl 6 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) 108. (0.00002) RY*( 9)Cl 6 s( 8.61%)p 4.17( 35.88%)d 6.45( 55.51%) 109. (0.00007) RY*( 1)Br 7 s( 13.28%)p 6.53( 86.72%) 110. (0.00005) RY*( 2)Br 7 s( 2.66%)p36.61( 97.34%) 111. (0.00004) RY*( 3)Br 7 s( 0.00%)p 1.00(100.00%) 112. (0.00001) RY*( 4)Br 7 s( 84.07%)p 0.19( 15.93%) 113. (0.00007) RY*( 1)Br 8 s( 13.28%)p 6.53( 86.72%) 114. (0.00005) RY*( 2)Br 8 s( 2.66%)p36.61( 97.34%) 115. (0.00004) RY*( 3)Br 8 s( 0.00%)p 1.00(100.00%) 116. (0.00001) RY*( 4)Br 8 s( 84.07%)p 0.19( 15.93%) 117. (0.07895) BD*( 1)Al 1 -Cl 4 ( 82.68%) 0.9093*Al 1 s( 29.96%)p 2.25( 67.41%)d 0.09( 2.63%) 0.0000 -0.0001 0.5472 -0.0127 0.0000 -0.6980 -0.0448 0.0000 0.4293 0.0243 0.0000 0.0000 0.0000 -0.1174 0.0000 0.0000 0.0874 -0.0701 ( 17.32%) -0.4162*Cl 4 s( 28.99%)p 2.44( 70.82%)d 0.01( 0.19%) 0.0000 0.0000 0.5384 -0.0003 0.0000 0.7352 -0.0235 0.0000 -0.4087 0.0096 0.0000 0.0000 0.0000 -0.0321 0.0000 0.0000 0.0194 -0.0212 118. (0.13487) BD*( 1)Al 1 -Cl 5 ( 87.94%) 0.9378*Al 1 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 -0.0010 0.4486 0.0129 0.0000 0.0053 -0.0015 0.0003 -0.5373 -0.0159 0.0002 0.6894 0.0461 -0.0015 0.0028 -0.1502 -0.0874 0.0446 ( 12.06%) -0.3472*Cl 5 s( 22.77%)p 3.39( 77.09%)d 0.01( 0.14%) 0.0000 -0.0002 0.4771 0.0078 0.0000 0.0056 0.0000 0.0000 0.7064 0.0006 0.0000 -0.5214 0.0048 0.0002 -0.0002 -0.0310 -0.0102 0.0175 119. (0.13487) BD*( 1)Al 1 -Cl 6 ( 87.94%) 0.9378*Al 1 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 -0.0010 0.4486 0.0129 0.0000 0.0053 -0.0015 0.0003 -0.5373 -0.0159 -0.0002 -0.6894 -0.0461 -0.0015 -0.0028 0.1502 -0.0874 0.0446 ( 12.06%) -0.3472*Cl 6 s( 22.77%)p 3.39( 77.09%)d 0.01( 0.14%) 0.0000 -0.0002 0.4771 0.0078 0.0000 0.0056 0.0000 0.0000 0.7064 0.0006 0.0000 0.5214 -0.0048 0.0002 0.0002 0.0310 -0.0102 0.0175 120. (0.07479) BD*( 1)Al 1 -Br 7 ( 78.90%) 0.8882*Al 1 s( 29.64%)p 2.29( 67.81%)d 0.09( 2.55%) 0.0000 0.0001 -0.5445 0.0002 0.0000 -0.6929 -0.0516 -0.0001 -0.4410 -0.0303 0.0000 0.0000 0.0000 -0.1189 0.0000 0.0000 -0.0826 0.0674 ( 21.10%) -0.4594*Br 7 s( 21.65%)p 3.62( 78.35%) -0.4653 -0.0010 0.7640 0.0226 0.4464 0.0105 0.0000 0.0000 121. (0.07895) BD*( 1)Al 2 -Cl 3 ( 82.68%) 0.9093*Al 2 s( 29.96%)p 2.25( 67.41%)d 0.09( 2.63%) 0.0000 0.0001 -0.5472 0.0127 0.0000 -0.6980 -0.0448 0.0000 0.4293 0.0243 0.0000 0.0000 0.0000 0.1174 0.0000 0.0000 -0.0874 0.0701 ( 17.32%) -0.4162*Cl 3 s( 28.99%)p 2.44( 70.82%)d 0.01( 0.19%) 0.0000 0.0000 -0.5384 0.0003 0.0000 0.7352 -0.0235 0.0000 -0.4087 0.0096 0.0000 0.0000 0.0000 0.0321 0.0000 0.0000 -0.0194 0.0212 122. (0.13487) BD*( 1)Al 2 -Cl 5 ( 87.94%) 0.9378*Al 2 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 0.0010 -0.4486 -0.0129 0.0000 0.0053 -0.0015 0.0003 -0.5373 -0.0159 -0.0002 -0.6894 -0.0461 0.0015 0.0028 -0.1502 0.0874 -0.0446 ( 12.06%) -0.3472*Cl 5 s( 22.77%)p 3.39( 77.09%)d 0.01( 0.14%) 0.0000 0.0002 -0.4771 -0.0078 0.0000 0.0056 0.0000 0.0000 0.7064 0.0006 0.0000 0.5214 -0.0048 -0.0002 -0.0002 -0.0310 0.0102 -0.0175 123. (0.13487) BD*( 1)Al 2 -Cl 6 ( 87.94%) 0.9378*Al 2 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 0.0010 -0.4486 -0.0129 0.0000 0.0053 -0.0015 0.0003 -0.5373 -0.0159 0.0002 0.6894 0.0461 0.0015 -0.0028 0.1502 0.0874 -0.0446 ( 12.06%) -0.3472*Cl 6 s( 22.77%)p 3.39( 77.09%)d 0.01( 0.14%) 0.0000 0.0002 -0.4771 -0.0078 0.0000 0.0056 0.0000 0.0000 0.7064 0.0006 0.0000 -0.5214 0.0048 -0.0002 0.0002 0.0310 0.0102 -0.0175 124. (0.07479) BD*( 1)Al 2 -Br 8 ( 78.90%) 0.8882*Al 2 s( 29.64%)p 2.29( 67.81%)d 0.09( 2.55%) 0.0000 -0.0001 0.5445 -0.0002 0.0000 -0.6929 -0.0516 -0.0001 -0.4410 -0.0303 0.0000 0.0000 0.0000 0.1189 0.0000 0.0000 0.0826 -0.0674 ( 21.10%) -0.4594*Br 8 s( 21.65%)p 3.62( 78.35%) 0.4653 0.0010 0.7640 0.0226 0.4464 0.0105 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 4 90.0 151.3 90.0 148.6 2.7 -- -- -- 2. BD ( 1)Al 1 -Cl 5 44.9 270.0 36.9 270.4 8.0 126.2 89.5 8.9 3. BD ( 1)Al 1 -Cl 6 135.1 270.0 143.1 270.4 8.0 53.8 89.5 8.9 4. BD ( 1)Al 1 -Br 7 90.0 29.8 90.0 32.3 2.6 -- -- -- 5. BD ( 1)Al 2 -Cl 3 90.0 331.3 90.0 328.6 2.7 -- -- -- 6. BD ( 1)Al 2 -Cl 5 44.9 90.0 36.9 90.4 8.0 126.2 269.5 8.9 7. BD ( 1)Al 2 -Cl 6 135.1 90.0 143.1 90.4 8.0 53.8 269.5 8.9 8. BD ( 1)Al 2 -Br 8 90.0 209.8 90.0 212.3 2.6 -- -- -- 39. LP ( 1)Cl 3 -- -- 90.0 332.0 -- -- -- -- 40. LP ( 2)Cl 3 -- -- 90.0 241.2 -- -- -- -- 41. LP ( 3)Cl 3 -- -- 0.0 0.0 -- -- -- -- 42. LP ( 1)Cl 4 -- -- 90.0 152.0 -- -- -- -- 43. LP ( 2)Cl 4 -- -- 90.0 61.2 -- -- -- -- 44. LP ( 3)Cl 4 -- -- 0.0 0.0 -- -- -- -- 45. LP ( 1)Cl 5 -- -- 0.0 0.0 -- -- -- -- 46. LP ( 2)Cl 5 -- -- 90.0 359.5 -- -- -- -- 47. LP ( 1)Cl 6 -- -- 180.0 0.0 -- -- -- -- 48. LP ( 2)Cl 6 -- -- 90.0 359.5 -- -- -- -- 50. LP ( 2)Br 7 -- -- 90.0 119.7 -- -- -- -- 51. LP ( 3)Br 7 -- -- 0.0 0.0 -- -- -- -- 53. LP ( 2)Br 8 -- -- 90.0 299.7 -- -- -- -- 54. LP ( 3)Br 8 -- -- 0.0 0.0 -- -- -- -- 118. BD*( 1)Al 1 -Cl 5 44.9 270.0 36.9 270.4 8.0 126.2 89.5 8.9 119. BD*( 1)Al 1 -Cl 6 135.1 270.0 143.1 270.4 8.0 53.8 89.5 8.9 122. BD*( 1)Al 2 -Cl 5 44.9 90.0 36.9 90.4 8.0 126.2 269.5 8.9 123. BD*( 1)Al 2 -Cl 6 135.1 90.0 143.1 90.4 8.0 53.8 269.5 8.9 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Al 1 -Cl 4 / 57. RY*( 3)Al 1 0.90 1.10 0.028 1. BD ( 1)Al 1 -Cl 4 /118. BD*( 1)Al 1 -Cl 5 1.75 0.75 0.033 1. BD ( 1)Al 1 -Cl 4 /119. BD*( 1)Al 1 -Cl 6 1.75 0.75 0.033 1. BD ( 1)Al 1 -Cl 4 /120. BD*( 1)Al 1 -Br 7 0.92 0.84 0.025 2. BD ( 1)Al 1 -Cl 5 / 56. RY*( 2)Al 1 0.54 1.06 0.021 2. BD ( 1)Al 1 -Cl 5 / 70. RY*( 7)Al 2 0.53 0.88 0.019 2. BD ( 1)Al 1 -Cl 5 /117. BD*( 1)Al 1 -Cl 4 1.13 0.78 0.027 2. BD ( 1)Al 1 -Cl 5 /119. BD*( 1)Al 1 -Cl 6 2.87 0.70 0.041 2. BD ( 1)Al 1 -Cl 5 /120. BD*( 1)Al 1 -Br 7 1.23 0.79 0.028 2. BD ( 1)Al 1 -Cl 5 /121. BD*( 1)Al 2 -Cl 3 0.51 0.78 0.018 2. BD ( 1)Al 1 -Cl 5 /122. BD*( 1)Al 2 -Cl 5 0.89 0.70 0.023 2. BD ( 1)Al 1 -Cl 5 /123. BD*( 1)Al 2 -Cl 6 2.32 0.70 0.037 2. BD ( 1)Al 1 -Cl 5 /124. BD*( 1)Al 2 -Br 8 0.81 0.79 0.023 3. BD ( 1)Al 1 -Cl 6 / 56. RY*( 2)Al 1 0.54 1.06 0.021 3. BD ( 1)Al 1 -Cl 6 / 70. RY*( 7)Al 2 0.53 0.88 0.019 3. BD ( 1)Al 1 -Cl 6 /117. BD*( 1)Al 1 -Cl 4 1.13 0.78 0.027 3. BD ( 1)Al 1 -Cl 6 /118. BD*( 1)Al 1 -Cl 5 2.87 0.70 0.041 3. BD ( 1)Al 1 -Cl 6 /120. BD*( 1)Al 1 -Br 7 1.23 0.79 0.028 3. BD ( 1)Al 1 -Cl 6 /121. BD*( 1)Al 2 -Cl 3 0.51 0.78 0.018 3. BD ( 1)Al 1 -Cl 6 /122. BD*( 1)Al 2 -Cl 5 2.32 0.70 0.037 3. BD ( 1)Al 1 -Cl 6 /123. BD*( 1)Al 2 -Cl 6 0.89 0.70 0.023 3. BD ( 1)Al 1 -Cl 6 /124. BD*( 1)Al 2 -Br 8 0.81 0.79 0.023 4. BD ( 1)Al 1 -Br 7 /117. BD*( 1)Al 1 -Cl 4 1.85 0.66 0.032 4. BD ( 1)Al 1 -Br 7 /118. BD*( 1)Al 1 -Cl 5 2.72 0.58 0.036 4. BD ( 1)Al 1 -Br 7 /119. BD*( 1)Al 1 -Cl 6 2.72 0.58 0.036 5. BD ( 1)Al 2 -Cl 3 / 66. RY*( 3)Al 2 0.90 1.10 0.028 5. BD ( 1)Al 2 -Cl 3 /122. BD*( 1)Al 2 -Cl 5 1.75 0.75 0.033 5. BD ( 1)Al 2 -Cl 3 /123. BD*( 1)Al 2 -Cl 6 1.75 0.75 0.033 5. BD ( 1)Al 2 -Cl 3 /124. BD*( 1)Al 2 -Br 8 0.92 0.84 0.025 6. BD ( 1)Al 2 -Cl 5 / 61. RY*( 7)Al 1 0.53 0.88 0.019 6. BD ( 1)Al 2 -Cl 5 / 65. RY*( 2)Al 2 0.54 1.06 0.021 6. BD ( 1)Al 2 -Cl 5 /117. BD*( 1)Al 1 -Cl 4 0.51 0.78 0.018 6. BD ( 1)Al 2 -Cl 5 /118. BD*( 1)Al 1 -Cl 5 0.89 0.70 0.023 6. BD ( 1)Al 2 -Cl 5 /119. BD*( 1)Al 1 -Cl 6 2.32 0.70 0.037 6. BD ( 1)Al 2 -Cl 5 /120. BD*( 1)Al 1 -Br 7 0.81 0.79 0.023 6. BD ( 1)Al 2 -Cl 5 /121. BD*( 1)Al 2 -Cl 3 1.13 0.78 0.027 6. BD ( 1)Al 2 -Cl 5 /123. BD*( 1)Al 2 -Cl 6 2.87 0.70 0.041 6. BD ( 1)Al 2 -Cl 5 /124. BD*( 1)Al 2 -Br 8 1.23 0.79 0.028 7. BD ( 1)Al 2 -Cl 6 / 61. RY*( 7)Al 1 0.53 0.88 0.019 7. BD ( 1)Al 2 -Cl 6 / 65. RY*( 2)Al 2 0.54 1.06 0.021 7. BD ( 1)Al 2 -Cl 6 /117. BD*( 1)Al 1 -Cl 4 0.51 0.78 0.018 7. BD ( 1)Al 2 -Cl 6 /118. BD*( 1)Al 1 -Cl 5 2.32 0.70 0.037 7. BD ( 1)Al 2 -Cl 6 /119. BD*( 1)Al 1 -Cl 6 0.89 0.70 0.023 7. BD ( 1)Al 2 -Cl 6 /120. BD*( 1)Al 1 -Br 7 0.81 0.79 0.023 7. BD ( 1)Al 2 -Cl 6 /121. BD*( 1)Al 2 -Cl 3 1.13 0.78 0.027 7. BD ( 1)Al 2 -Cl 6 /122. BD*( 1)Al 2 -Cl 5 2.87 0.70 0.041 7. BD ( 1)Al 2 -Cl 6 /124. BD*( 1)Al 2 -Br 8 1.23 0.79 0.028 8. BD ( 1)Al 2 -Br 8 /121. BD*( 1)Al 2 -Cl 3 1.85 0.66 0.032 8. BD ( 1)Al 2 -Br 8 /122. BD*( 1)Al 2 -Cl 5 2.72 0.58 0.036 8. BD ( 1)Al 2 -Br 8 /123. BD*( 1)Al 2 -Cl 6 2.72 0.58 0.036 10. CR ( 2)Al 1 /122. BD*( 1)Al 2 -Cl 5 0.94 4.80 0.062 10. CR ( 2)Al 1 /123. BD*( 1)Al 2 -Cl 6 0.94 4.80 0.062 15. CR ( 2)Al 2 /118. BD*( 1)Al 1 -Cl 5 0.94 4.80 0.062 15. CR ( 2)Al 2 /119. BD*( 1)Al 1 -Cl 6 0.94 4.80 0.062 20. CR ( 2)Cl 3 / 64. RY*( 1)Al 2 0.54 10.17 0.066 20. CR ( 2)Cl 3 / 66. RY*( 3)Al 2 2.00 10.16 0.128 20. CR ( 2)Cl 3 / 69. RY*( 6)Al 2 0.66 10.07 0.073 25. CR ( 2)Cl 4 / 55. RY*( 1)Al 1 0.54 10.17 0.066 25. CR ( 2)Cl 4 / 57. RY*( 3)Al 1 2.00 10.16 0.128 25. CR ( 2)Cl 4 / 60. RY*( 6)Al 1 0.66 10.07 0.073 30. CR ( 2)Cl 5 / 55. RY*( 1)Al 1 0.51 10.44 0.065 30. CR ( 2)Cl 5 / 56. RY*( 2)Al 1 0.73 10.45 0.079 30. CR ( 2)Cl 5 / 64. RY*( 1)Al 2 0.51 10.44 0.065 30. CR ( 2)Cl 5 / 65. RY*( 2)Al 2 0.73 10.45 0.079 35. CR ( 2)Cl 6 / 55. RY*( 1)Al 1 0.51 10.44 0.065 35. CR ( 2)Cl 6 / 56. RY*( 2)Al 1 0.73 10.45 0.079 35. CR ( 2)Cl 6 / 64. RY*( 1)Al 2 0.51 10.44 0.065 35. CR ( 2)Cl 6 / 65. RY*( 2)Al 2 0.73 10.45 0.079 39. LP ( 1)Cl 3 / 64. RY*( 1)Al 2 0.60 1.28 0.025 39. LP ( 1)Cl 3 / 66. RY*( 3)Al 2 2.50 1.26 0.050 39. LP ( 1)Cl 3 / 69. RY*( 6)Al 2 0.92 1.17 0.029 39. LP ( 1)Cl 3 /124. BD*( 1)Al 2 -Br 8 1.23 1.00 0.032 40. LP ( 2)Cl 3 / 64. RY*( 1)Al 2 2.50 0.73 0.038 40. LP ( 2)Cl 3 / 66. RY*( 3)Al 2 0.72 0.72 0.020 40. LP ( 2)Cl 3 /113. RY*( 1)Br 8 0.65 4.04 0.047 40. LP ( 2)Cl 3 /116. RY*( 4)Br 8 0.82 16.07 0.104 40. LP ( 2)Cl 3 /122. BD*( 1)Al 2 -Cl 5 3.14 0.37 0.031 40. LP ( 2)Cl 3 /123. BD*( 1)Al 2 -Cl 6 3.14 0.37 0.031 40. LP ( 2)Cl 3 /124. BD*( 1)Al 2 -Br 8 7.37 0.45 0.052 41. LP ( 3)Cl 3 / 65. RY*( 2)Al 2 1.30 0.73 0.028 41. LP ( 3)Cl 3 / 67. RY*( 4)Al 2 1.92 0.75 0.034 41. LP ( 3)Cl 3 /122. BD*( 1)Al 2 -Cl 5 6.24 0.37 0.044 41. LP ( 3)Cl 3 /123. BD*( 1)Al 2 -Cl 6 6.24 0.37 0.044 42. LP ( 1)Cl 4 / 55. RY*( 1)Al 1 0.60 1.28 0.025 42. LP ( 1)Cl 4 / 57. RY*( 3)Al 1 2.50 1.26 0.050 42. LP ( 1)Cl 4 / 60. RY*( 6)Al 1 0.92 1.17 0.029 42. LP ( 1)Cl 4 /120. BD*( 1)Al 1 -Br 7 1.23 1.00 0.032 43. LP ( 2)Cl 4 / 55. RY*( 1)Al 1 2.50 0.73 0.038 43. LP ( 2)Cl 4 / 57. RY*( 3)Al 1 0.72 0.72 0.020 43. LP ( 2)Cl 4 /109. RY*( 1)Br 7 0.65 4.04 0.047 43. LP ( 2)Cl 4 /112. RY*( 4)Br 7 0.82 16.07 0.104 43. LP ( 2)Cl 4 /118. BD*( 1)Al 1 -Cl 5 3.14 0.37 0.031 43. LP ( 2)Cl 4 /119. BD*( 1)Al 1 -Cl 6 3.14 0.37 0.031 43. LP ( 2)Cl 4 /120. BD*( 1)Al 1 -Br 7 7.37 0.45 0.052 44. LP ( 3)Cl 4 / 56. RY*( 2)Al 1 1.30 0.73 0.028 44. LP ( 3)Cl 4 / 58. RY*( 4)Al 1 1.92 0.75 0.034 44. LP ( 3)Cl 4 /118. BD*( 1)Al 1 -Cl 5 6.24 0.37 0.044 44. LP ( 3)Cl 4 /119. BD*( 1)Al 1 -Cl 6 6.24 0.37 0.044 45. LP ( 1)Cl 5 / 55. RY*( 1)Al 1 0.54 1.19 0.023 45. LP ( 1)Cl 5 / 56. RY*( 2)Al 1 1.00 1.20 0.031 45. LP ( 1)Cl 5 / 64. RY*( 1)Al 2 0.54 1.19 0.023 45. LP ( 1)Cl 5 / 65. RY*( 2)Al 2 1.00 1.20 0.031 46. LP ( 2)Cl 5 /117. BD*( 1)Al 1 -Cl 4 2.94 0.51 0.035 46. LP ( 2)Cl 5 /120. BD*( 1)Al 1 -Br 7 3.14 0.51 0.036 46. LP ( 2)Cl 5 /121. BD*( 1)Al 2 -Cl 3 2.94 0.51 0.035 46. LP ( 2)Cl 5 /124. BD*( 1)Al 2 -Br 8 3.14 0.51 0.036 47. LP ( 1)Cl 6 / 55. RY*( 1)Al 1 0.54 1.19 0.023 47. LP ( 1)Cl 6 / 56. RY*( 2)Al 1 1.00 1.20 0.031 47. LP ( 1)Cl 6 / 64. RY*( 1)Al 2 0.54 1.19 0.023 47. LP ( 1)Cl 6 / 65. RY*( 2)Al 2 1.00 1.20 0.031 48. LP ( 2)Cl 6 /117. BD*( 1)Al 1 -Cl 4 2.94 0.51 0.035 48. LP ( 2)Cl 6 /120. BD*( 1)Al 1 -Br 7 3.14 0.51 0.036 48. LP ( 2)Cl 6 /121. BD*( 1)Al 2 -Cl 3 2.94 0.51 0.035 48. LP ( 2)Cl 6 /124. BD*( 1)Al 2 -Br 8 3.14 0.51 0.036 49. LP ( 1)Br 7 / 55. RY*( 1)Al 1 0.59 1.01 0.022 49. LP ( 1)Br 7 / 57. RY*( 3)Al 1 1.42 1.00 0.034 49. LP ( 1)Br 7 / 59. RY*( 5)Al 1 1.51 0.97 0.034 49. LP ( 1)Br 7 /109. RY*( 1)Br 7 0.66 4.32 0.048 49. LP ( 1)Br 7 /112. RY*( 4)Br 7 0.86 16.35 0.106 49. LP ( 1)Br 7 /117. BD*( 1)Al 1 -Cl 4 0.90 0.73 0.023 50. LP ( 2)Br 7 / 55. RY*( 1)Al 1 1.56 0.70 0.030 50. LP ( 2)Br 7 / 60. RY*( 6)Al 1 0.57 0.59 0.017 50. LP ( 2)Br 7 /117. BD*( 1)Al 1 -Cl 4 6.03 0.42 0.045 50. LP ( 2)Br 7 /118. BD*( 1)Al 1 -Cl 5 2.81 0.34 0.028 50. LP ( 2)Br 7 /119. BD*( 1)Al 1 -Cl 6 2.81 0.34 0.028 51. LP ( 3)Br 7 / 56. RY*( 2)Al 1 0.97 0.70 0.024 51. LP ( 3)Br 7 / 58. RY*( 4)Al 1 1.25 0.71 0.027 51. LP ( 3)Br 7 /118. BD*( 1)Al 1 -Cl 5 5.96 0.34 0.041 51. LP ( 3)Br 7 /119. BD*( 1)Al 1 -Cl 6 5.96 0.34 0.041 52. LP ( 1)Br 8 / 64. RY*( 1)Al 2 0.59 1.01 0.022 52. LP ( 1)Br 8 / 66. RY*( 3)Al 2 1.42 1.00 0.034 52. LP ( 1)Br 8 / 68. RY*( 5)Al 2 1.51 0.97 0.034 52. LP ( 1)Br 8 /113. RY*( 1)Br 8 0.66 4.32 0.048 52. LP ( 1)Br 8 /116. RY*( 4)Br 8 0.86 16.35 0.106 52. LP ( 1)Br 8 /121. BD*( 1)Al 2 -Cl 3 0.90 0.73 0.023 53. LP ( 2)Br 8 / 64. RY*( 1)Al 2 1.56 0.70 0.030 53. LP ( 2)Br 8 / 69. RY*( 6)Al 2 0.57 0.59 0.017 53. LP ( 2)Br 8 /121. BD*( 1)Al 2 -Cl 3 6.03 0.42 0.045 53. LP ( 2)Br 8 /122. BD*( 1)Al 2 -Cl 5 2.81 0.34 0.028 53. LP ( 2)Br 8 /123. BD*( 1)Al 2 -Cl 6 2.81 0.34 0.028 54. LP ( 3)Br 8 / 65. RY*( 2)Al 2 0.97 0.70 0.024 54. LP ( 3)Br 8 / 67. RY*( 4)Al 2 1.25 0.71 0.027 54. LP ( 3)Br 8 /122. BD*( 1)Al 2 -Cl 5 5.96 0.34 0.041 54. LP ( 3)Br 8 /123. BD*( 1)Al 2 -Cl 6 5.96 0.34 0.041 118. BD*( 1)Al 1 -Cl 5 / 55. RY*( 1)Al 1 1.28 0.36 0.068 118. BD*( 1)Al 1 -Cl 5 / 56. RY*( 2)Al 1 3.19 0.37 0.108 118. BD*( 1)Al 1 -Cl 5 / 93. RY*( 3)Cl 5 0.65 1.01 0.088 118. BD*( 1)Al 1 -Cl 5 /117. BD*( 1)Al 1 -Cl 4 1.83 0.08 0.034 118. BD*( 1)Al 1 -Cl 5 /120. BD*( 1)Al 1 -Br 7 2.79 0.09 0.043 119. BD*( 1)Al 1 -Cl 6 / 55. RY*( 1)Al 1 1.28 0.36 0.068 119. BD*( 1)Al 1 -Cl 6 / 56. RY*( 2)Al 1 3.19 0.37 0.108 119. BD*( 1)Al 1 -Cl 6 /102. RY*( 3)Cl 6 0.65 1.01 0.088 119. BD*( 1)Al 1 -Cl 6 /117. BD*( 1)Al 1 -Cl 4 1.83 0.08 0.034 119. BD*( 1)Al 1 -Cl 6 /120. BD*( 1)Al 1 -Br 7 2.79 0.09 0.043 122. BD*( 1)Al 2 -Cl 5 / 64. RY*( 1)Al 2 1.28 0.36 0.068 122. BD*( 1)Al 2 -Cl 5 / 65. RY*( 2)Al 2 3.19 0.37 0.108 122. BD*( 1)Al 2 -Cl 5 / 93. RY*( 3)Cl 5 0.65 1.01 0.088 122. BD*( 1)Al 2 -Cl 5 /121. BD*( 1)Al 2 -Cl 3 1.83 0.08 0.034 122. BD*( 1)Al 2 -Cl 5 /124. BD*( 1)Al 2 -Br 8 2.79 0.09 0.043 123. BD*( 1)Al 2 -Cl 6 / 64. RY*( 1)Al 2 1.28 0.36 0.068 123. BD*( 1)Al 2 -Cl 6 / 65. RY*( 2)Al 2 3.19 0.37 0.108 123. BD*( 1)Al 2 -Cl 6 /102. RY*( 3)Cl 6 0.65 1.01 0.088 123. BD*( 1)Al 2 -Cl 6 /121. BD*( 1)Al 2 -Cl 3 1.83 0.08 0.034 123. BD*( 1)Al 2 -Cl 6 /124. BD*( 1)Al 2 -Br 8 2.79 0.09 0.043 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Al2Cl4Br2) 1. BD ( 1)Al 1 -Cl 4 1.97671 -0.72697 118(g),119(g),120(g),57(g) 2. BD ( 1)Al 1 -Cl 5 1.96825 -0.67348 119(g),123(v),120(g),117(g) 122(g),124(v),56(g),70(v) 121(v) 3. BD ( 1)Al 1 -Cl 6 1.96825 -0.67348 118(g),122(v),120(g),117(g) 123(g),124(v),56(g),70(v) 121(v) 4. BD ( 1)Al 1 -Br 7 1.96928 -0.55260 118(g),119(g),117(g) 5. BD ( 1)Al 2 -Cl 3 1.97671 -0.72697 122(g),123(g),124(g),66(g) 6. BD ( 1)Al 2 -Cl 5 1.96825 -0.67348 123(g),119(v),124(g),121(g) 118(g),120(v),65(g),61(v) 117(v) 7. BD ( 1)Al 2 -Cl 6 1.96825 -0.67348 122(g),118(v),124(g),121(g) 119(g),120(v),65(g),61(v) 117(v) 8. BD ( 1)Al 2 -Br 8 1.96928 -0.55260 122(g),123(g),121(g) 9. CR ( 1)Al 1 2.00000 -55.60935 10. CR ( 2)Al 1 1.99943 -4.77066 122(v),123(v) 11. CR ( 3)Al 1 1.99996 -2.79909 12. CR ( 4)Al 1 1.99992 -2.80165 13. CR ( 5)Al 1 1.99991 -2.80333 14. CR ( 1)Al 2 2.00000 -55.60935 15. CR ( 2)Al 2 1.99943 -4.77066 118(v),119(v) 16. CR ( 3)Al 2 1.99996 -2.79909 17. CR ( 4)Al 2 1.99992 -2.80165 18. CR ( 5)Al 2 1.99991 -2.80333 19. CR ( 1)Cl 3 2.00000 -100.87474 20. CR ( 2)Cl 3 1.99977 -9.78150 66(v),69(v),64(v) 21. CR ( 3)Cl 3 1.99995 -7.22522 22. CR ( 4)Cl 3 1.99997 -7.22289 23. CR ( 5)Cl 3 1.99999 -7.22208 24. CR ( 1)Cl 4 2.00000 -100.87474 25. CR ( 2)Cl 4 1.99977 -9.78150 57(v),60(v),55(v) 26. CR ( 3)Cl 4 1.99995 -7.22522 27. CR ( 4)Cl 4 1.99997 -7.22289 28. CR ( 5)Cl 4 1.99999 -7.22208 29. CR ( 1)Cl 5 2.00000 -100.72222 30. CR ( 2)Cl 5 1.99979 -10.05805 56(v),65(v),55(v),64(v) 31. CR ( 3)Cl 5 1.99999 -7.27665 32. CR ( 4)Cl 5 1.99994 -7.28051 33. CR ( 5)Cl 5 1.99997 -7.27986 34. CR ( 1)Cl 6 2.00000 -100.72222 35. CR ( 2)Cl 6 1.99979 -10.05805 56(v),65(v),55(v),64(v) 36. CR ( 3)Cl 6 1.99999 -7.27665 37. CR ( 4)Cl 6 1.99994 -7.28051 38. CR ( 5)Cl 6 1.99997 -7.27986 39. LP ( 1)Cl 3 1.98350 -0.89060 66(v),124(v),69(v),64(v) 40. LP ( 2)Cl 3 1.93151 -0.34147 124(v),122(v),123(v),64(v) 116(r),66(v),113(r) 41. LP ( 3)Cl 3 1.92440 -0.34351 122(v),123(v),67(v),65(v) 42. LP ( 1)Cl 4 1.98350 -0.89060 57(v),120(v),60(v),55(v) 43. LP ( 2)Cl 4 1.93151 -0.34147 120(v),118(v),119(v),55(v) 112(r),57(v),109(r) 44. LP ( 3)Cl 4 1.92440 -0.34351 118(v),119(v),58(v),56(v) 45. LP ( 1)Cl 5 1.98243 -0.80888 56(v),65(v),55(v),64(v) 46. LP ( 2)Cl 5 1.95290 -0.39712 120(v),124(v),117(v),121(v) 47. LP ( 1)Cl 6 1.98243 -0.80888 56(v),65(v),55(v),64(v) 48. LP ( 2)Cl 6 1.95290 -0.39712 120(v),124(v),117(v),121(v) 49. LP ( 1)Br 7 1.97996 -0.62595 59(v),57(v),117(v),112(g) 109(g),55(v) 50. LP ( 2)Br 7 1.92815 -0.31077 117(v),118(v),119(v),55(v) 60(v) 51. LP ( 3)Br 7 1.91960 -0.31209 118(v),119(v),58(v),56(v) 52. LP ( 1)Br 8 1.97996 -0.62595 68(v),66(v),121(v),116(g) 113(g),64(v) 53. LP ( 2)Br 8 1.92815 -0.31077 121(v),122(v),123(v),64(v) 69(v) 54. LP ( 3)Br 8 1.91960 -0.31209 122(v),123(v),67(v),65(v) 55. RY*( 1)Al 1 0.02588 0.38570 56. RY*( 2)Al 1 0.02302 0.39094 57. RY*( 3)Al 1 0.02014 0.37419 58. RY*( 4)Al 1 0.00828 0.40267 59. RY*( 5)Al 1 0.00520 0.34099 60. RY*( 6)Al 1 0.00311 0.28361 61. RY*( 7)Al 1 0.00206 0.20984 62. RY*( 8)Al 1 0.00187 0.36998 63. RY*( 9)Al 1 0.00068 0.19467 64. RY*( 1)Al 2 0.02588 0.38570 65. RY*( 2)Al 2 0.02302 0.39094 66. RY*( 3)Al 2 0.02014 0.37419 67. RY*( 4)Al 2 0.00828 0.40267 68. RY*( 5)Al 2 0.00520 0.34099 69. RY*( 6)Al 2 0.00311 0.28361 70. RY*( 7)Al 2 0.00206 0.20984 71. RY*( 8)Al 2 0.00187 0.36998 72. RY*( 9)Al 2 0.00068 0.19467 73. RY*( 1)Cl 3 0.00027 0.79691 74. RY*( 2)Cl 3 0.00015 0.89377 75. RY*( 3)Cl 3 0.00011 0.64788 76. RY*( 4)Cl 3 0.00012 0.57369 77. RY*( 5)Cl 3 0.00007 0.75548 78. RY*( 6)Cl 3 0.00004 0.71864 79. RY*( 7)Cl 3 0.00001 0.84348 80. RY*( 8)Cl 3 0.00001 0.75053 81. RY*( 9)Cl 3 0.00001 0.80509 82. RY*( 1)Cl 4 0.00027 0.79691 83. RY*( 2)Cl 4 0.00015 0.89377 84. RY*( 3)Cl 4 0.00011 0.64788 85. RY*( 4)Cl 4 0.00012 0.57369 86. RY*( 5)Cl 4 0.00007 0.75548 87. RY*( 6)Cl 4 0.00004 0.71864 88. RY*( 7)Cl 4 0.00001 0.84348 89. RY*( 8)Cl 4 0.00001 0.75053 90. RY*( 9)Cl 4 0.00001 0.80509 91. RY*( 1)Cl 5 0.00039 0.75282 92. RY*( 2)Cl 5 0.00035 0.76786 93. RY*( 3)Cl 5 0.00026 1.03315 94. RY*( 4)Cl 5 0.00026 0.80500 95. RY*( 5)Cl 5 0.00018 0.69469 96. RY*( 6)Cl 5 0.00014 0.63287 97. RY*( 7)Cl 5 0.00014 0.67233 98. RY*( 8)Cl 5 0.00005 0.52099 99. RY*( 9)Cl 5 0.00002 0.77065 100. RY*( 1)Cl 6 0.00039 0.75282 101. RY*( 2)Cl 6 0.00035 0.76786 102. RY*( 3)Cl 6 0.00026 1.03315 103. RY*( 4)Cl 6 0.00026 0.80500 104. RY*( 5)Cl 6 0.00018 0.69469 105. RY*( 6)Cl 6 0.00014 0.63287 106. RY*( 7)Cl 6 0.00014 0.67233 107. RY*( 8)Cl 6 0.00005 0.52099 108. RY*( 9)Cl 6 0.00002 0.77065 109. RY*( 1)Br 7 0.00007 3.69501 110. RY*( 2)Br 7 0.00005 0.79843 111. RY*( 3)Br 7 0.00004 0.55469 112. RY*( 4)Br 7 0.00001 15.72858 113. RY*( 1)Br 8 0.00007 3.69501 114. RY*( 2)Br 8 0.00005 0.79843 115. RY*( 3)Br 8 0.00004 0.55469 116. RY*( 4)Br 8 0.00001 15.72858 117. BD*( 1)Al 1 -Cl 4 0.07895 0.10885 118. BD*( 1)Al 1 -Cl 5 0.13487 0.02583 122(g),119(g),123(v),56(g) 120(g),117(g),55(g),93(g) 119. BD*( 1)Al 1 -Cl 6 0.13487 0.02583 123(g),118(g),122(v),56(g) 120(g),117(g),55(g),102(g) 120. BD*( 1)Al 1 -Br 7 0.07479 0.11263 121. BD*( 1)Al 2 -Cl 3 0.07895 0.10885 122. BD*( 1)Al 2 -Cl 5 0.13487 0.02583 123(g),118(g),119(v),65(g) 124(g),121(g),64(g),93(g) 123. BD*( 1)Al 2 -Cl 6 0.13487 0.02583 122(g),119(g),118(v),65(g) 124(g),121(g),64(g),102(g) 124. BD*( 1)Al 2 -Br 8 0.07479 0.11263 ------------------------------- Total Lewis 162.96705 ( 99.3702%) Valence non-Lewis 0.84696 ( 0.5164%) Rydberg non-Lewis 0.18599 ( 0.1134%) ------------------------------- Total unit 1 164.00000 (100.0000%) Charge unit 1 0.00000 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.2264 -2.1529 -0.0020 0.0022 0.0031 1.1140 Low frequencies --- 17.7223 48.9616 72.9504 Diagonal vibrational polarizability: 75.0184922 98.6374006 41.2997148 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 BU AU AG Frequencies -- 17.7223 48.9616 72.9504 Red. masses -- 43.7714 46.9499 52.1449 Frc consts -- 0.0081 0.0663 0.1635 IR Inten -- 0.4810 0.0703 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 -0.08 0.11 0.00 0.00 0.00 0.16 0.21 0.12 0.00 2 13 -0.08 0.11 0.00 0.00 0.00 0.16 -0.21 -0.12 0.00 3 17 0.11 0.46 0.00 0.00 0.00 0.55 -0.33 -0.35 0.00 4 17 0.11 0.46 0.00 0.00 0.00 0.55 0.33 0.35 0.00 5 17 -0.37 0.11 0.00 0.00 0.00 0.17 0.00 0.00 -0.07 6 17 -0.37 0.11 0.00 0.00 0.00 0.17 0.00 0.00 0.07 7 35 0.14 -0.29 0.00 0.00 0.00 -0.38 0.04 0.45 0.00 8 35 0.14 -0.29 0.00 0.00 0.00 -0.38 -0.04 -0.45 0.00 4 5 6 AG BG AU Frequencies -- 104.9470 109.5906 117.1306 Red. masses -- 39.5861 36.5417 34.7019 Frc consts -- 0.2569 0.2586 0.2805 IR Inten -- 0.0000 0.0000 8.6701 Atom AN X Y Z X Y Z X Y Z 1 13 0.29 -0.06 0.00 0.00 0.00 0.11 0.00 0.00 0.33 2 13 -0.29 0.06 0.00 0.00 0.00 -0.11 0.00 0.00 0.33 3 17 0.00 0.59 0.00 0.00 0.00 -0.22 0.00 0.00 -0.41 4 17 0.00 -0.59 0.00 0.00 0.00 0.22 0.00 0.00 -0.41 5 17 0.00 0.00 0.04 -0.64 -0.10 0.00 0.00 0.00 0.45 6 17 0.00 0.00 -0.04 0.64 0.10 0.00 0.00 0.00 0.45 7 35 0.22 0.15 0.00 0.00 0.00 -0.14 0.00 0.00 -0.13 8 35 -0.22 -0.15 0.00 0.00 0.00 0.14 0.00 0.00 -0.13 7 8 9 BU BG BU Frequencies -- 119.6685 157.3776 159.6589 Red. masses -- 37.6905 31.2955 39.3922 Frc consts -- 0.3180 0.4567 0.5916 IR Inten -- 12.7665 0.0000 6.3130 Atom AN X Y Z X Y Z X Y Z 1 13 0.08 -0.30 0.00 0.00 0.00 0.52 -0.18 0.04 0.00 2 13 0.08 -0.30 0.00 0.00 0.00 -0.52 -0.18 0.04 0.00 3 17 0.42 0.28 0.00 0.00 0.00 0.27 -0.06 0.29 0.00 4 17 0.42 0.28 0.00 0.00 0.00 -0.27 -0.06 0.29 0.00 5 17 -0.06 -0.32 0.00 0.07 -0.37 0.00 0.56 0.07 0.00 6 17 -0.06 -0.32 0.00 -0.07 0.37 0.00 0.56 0.07 0.00 7 35 -0.18 0.12 0.00 0.00 0.00 -0.09 -0.16 -0.17 0.00 8 35 -0.18 0.12 0.00 0.00 0.00 0.09 -0.16 -0.17 0.00 10 11 12 AG BG BU Frequencies -- 191.6615 263.7729 280.1227 Red. masses -- 36.5314 31.0118 37.8763 Frc consts -- 0.7907 1.2713 1.7511 IR Inten -- 0.0000 0.0000 28.8555 Atom AN X Y Z X Y Z X Y Z 1 13 -0.16 0.40 0.00 0.00 0.00 0.50 0.18 -0.11 0.00 2 13 0.16 -0.40 0.00 0.00 0.00 -0.50 0.18 -0.11 0.00 3 17 0.43 -0.10 0.00 0.00 0.00 -0.04 0.32 -0.21 0.00 4 17 -0.43 0.10 0.00 0.00 0.00 0.04 0.32 -0.21 0.00 5 17 0.00 0.00 -0.27 0.00 0.50 0.00 -0.06 0.51 0.00 6 17 0.00 0.00 0.27 0.00 -0.50 0.00 -0.06 0.51 0.00 7 35 0.22 0.05 0.00 0.00 0.00 0.01 -0.18 -0.10 0.00 8 35 -0.22 -0.05 0.00 0.00 0.00 -0.01 -0.18 -0.10 0.00 13 14 15 AG AU BU Frequencies -- 307.9791 413.1238 421.3205 Red. masses -- 36.4760 29.3574 30.1856 Frc consts -- 2.0384 2.9521 3.1570 IR Inten -- 0.0000 149.0592 438.7441 Atom AN X Y Z X Y Z X Y Z 1 13 -0.14 -0.05 0.00 0.00 0.00 0.59 0.22 0.60 0.00 2 13 0.14 0.05 0.00 0.00 0.00 0.59 0.22 0.60 0.00 3 17 0.20 -0.14 0.00 0.00 0.00 -0.04 0.13 -0.09 0.00 4 17 -0.20 0.14 0.00 0.00 0.00 -0.04 0.13 -0.09 0.00 5 17 0.00 0.00 0.63 0.00 0.00 -0.38 -0.02 -0.21 0.00 6 17 0.00 0.00 -0.63 0.00 0.00 -0.38 -0.02 -0.21 0.00 7 35 0.12 0.08 0.00 0.00 0.00 -0.02 -0.12 -0.07 0.00 8 35 -0.12 -0.08 0.00 0.00 0.00 -0.02 -0.12 -0.07 0.00 16 17 18 AG AG BU Frequencies -- 459.3737 574.2641 579.0753 Red. masses -- 29.6313 29.3886 29.3559 Frc consts -- 3.6841 5.7102 5.7998 IR Inten -- 0.0000 0.0000 316.1617 Atom AN X Y Z X Y Z X Y Z 1 13 0.27 0.60 0.00 0.57 -0.21 0.00 0.60 -0.14 0.00 2 13 -0.27 -0.60 0.00 -0.57 0.21 0.00 0.60 -0.14 0.00 3 17 -0.07 0.06 0.00 0.32 -0.17 0.00 -0.31 0.16 0.00 4 17 0.07 -0.06 0.00 -0.32 0.17 0.00 -0.31 0.16 0.00 5 17 0.00 0.00 0.19 0.00 0.00 -0.03 -0.02 0.01 0.00 6 17 0.00 0.00 -0.19 0.00 0.00 0.03 -0.02 0.01 0.00 7 35 -0.12 -0.07 0.00 -0.05 -0.02 0.00 -0.06 -0.03 0.00 8 35 0.12 0.07 0.00 0.05 0.02 0.00 -0.06 -0.03 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 13 and mass 26.98154 Atom 2 has atomic number 13 and mass 26.98154 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 17 and mass 34.96885 Atom 6 has atomic number 17 and mass 34.96885 Atom 7 has atomic number 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 -- 2893.007787973.452109543.97079 X 0.39863 0.91711 0.00000 Y 0.91711 -0.39863 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02994 0.01086 0.00908 Rotational constants (GHZ): 0.62383 0.22634 0.18910 Zero-point vibrational energy 26310.1 (Joules/Mol) 6.28826 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 25.50 70.44 104.96 151.00 157.68 (Kelvin) 168.52 172.18 226.43 229.71 275.76 379.51 403.03 443.11 594.39 606.19 660.94 826.24 833.16 Zero-point correction= 0.010021 (Hartree/Particle) Thermal correction to Energy= 0.022567 Thermal correction to Enthalpy= 0.023512 Thermal correction to Gibbs Free Energy= -0.033495 Sum of electronic and zero-point Energies= -2352.406267 Sum of electronic and thermal Energies= -2352.393721 Sum of electronic and thermal Enthalpies= -2352.392777 Sum of electronic and thermal Free Energies= -2352.449783 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.161 36.762 119.981 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 32.376 Vibrational 12.384 30.801 44.138 Vibration 1 0.593 1.986 6.874 Vibration 2 0.595 1.978 4.859 Vibration 3 0.599 1.967 4.072 Vibration 4 0.605 1.945 3.360 Vibration 5 0.606 1.942 3.276 Vibration 6 0.608 1.935 3.147 Vibration 7 0.609 1.933 3.106 Vibration 8 0.621 1.894 2.581 Vibration 9 0.622 1.892 2.554 Vibration 10 0.634 1.851 2.212 Vibration 11 0.670 1.739 1.637 Vibration 12 0.680 1.710 1.533 Vibration 13 0.698 1.659 1.373 Vibration 14 0.777 1.442 0.916 Vibration 15 0.784 1.424 0.887 Vibration 16 0.817 1.340 0.768 Vibration 17 0.931 1.087 0.496 Vibration 18 0.936 1.077 0.487 Q Log10(Q) Ln(Q) Total Bot 0.255114D+16 15.406734 35.475316 Total V=0 0.103766D+21 20.016054 46.088668 Vib (Bot) 0.370584D+01 0.568887 1.309911 Vib (Bot) 1 0.116893D+02 1.067790 2.458678 Vib (Bot) 2 0.422257D+01 0.625577 1.440444 Vib (Bot) 3 0.282601D+01 0.451174 1.038867 Vib (Bot) 4 0.195362D+01 0.290841 0.669686 Vib (Bot) 5 0.186904D+01 0.271619 0.625427 Vib (Bot) 6 0.174584D+01 0.242005 0.557238 Vib (Bot) 7 0.170783D+01 0.232444 0.535223 Vib (Bot) 8 0.128562D+01 0.109112 0.251239 Vib (Bot) 9 0.126637D+01 0.102560 0.236152 Vib (Bot) 10 0.104361D+01 0.018536 0.042681 Vib (Bot) 11 0.734985D+00 -0.133721 -0.307905 Vib (Bot) 12 0.686304D+00 -0.163483 -0.376434 Vib (Bot) 13 0.614698D+00 -0.211338 -0.486624 Vib (Bot) 14 0.427252D+00 -0.369316 -0.850382 Vib (Bot) 15 0.416339D+00 -0.380553 -0.876256 Vib (Bot) 16 0.370453D+00 -0.431267 -0.993030 Vib (Bot) 17 0.266875D+00 -0.573693 -1.320976 Vib (Bot) 18 0.263391D+00 -0.579399 -1.334116 Vib (V=0) 0.150733D+06 5.178207 11.923263 Vib (V=0) 1 0.122000D+02 1.086361 2.501439 Vib (V=0) 2 0.475207D+01 0.676883 1.558580 Vib (V=0) 3 0.336990D+01 0.527618 1.214884 Vib (V=0) 4 0.251659D+01 0.400813 0.922906 Vib (V=0) 5 0.243477D+01 0.386457 0.889851 Vib (V=0) 6 0.231603D+01 0.364744 0.839855 Vib (V=0) 7 0.227952D+01 0.357843 0.823963 Vib (V=0) 8 0.187942D+01 0.274025 0.630965 Vib (V=0) 9 0.186150D+01 0.269863 0.621383 Vib (V=0) 10 0.165720D+01 0.219375 0.505129 Vib (V=0) 11 0.138893D+01 0.142682 0.328536 Vib (V=0) 12 0.134913D+01 0.130052 0.299456 Vib (V=0) 13 0.129237D+01 0.111388 0.256479 Vib (V=0) 14 0.115768D+01 0.063589 0.146419 Vib (V=0) 15 0.115064D+01 0.060941 0.140322 Vib (V=0) 16 0.112228D+01 0.050102 0.115364 Vib (V=0) 17 0.106676D+01 0.028069 0.064630 Vib (V=0) 18 0.106513D+01 0.027404 0.063099 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.265570D+07 6.424179 14.792219 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000021934 -0.000043012 0.000000000 2 13 -0.000021934 0.000043012 0.000000000 3 17 0.000017526 0.000004279 0.000000000 4 17 -0.000017526 -0.000004279 0.000000000 5 17 0.000000000 0.000000000 -0.000027009 6 17 0.000000000 0.000000000 0.000027009 7 35 0.000001390 0.000001644 0.000000000 8 35 -0.000001390 -0.000001644 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043012 RMS 0.000016810 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025428 RMS 0.000010805 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 --- 0.00218 0.02957 0.03584 0.03759 0.03918 Eigenvalues --- 0.04873 0.05754 0.06584 0.07432 0.07576 Eigenvalues --- 0.08557 0.09019 0.09162 0.12507 0.13900 Eigenvalues --- 0.13935 0.17498 0.17588 Angle between quadratic step and forces= 9.46 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00021165 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.41D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95660 0.00001 0.00000 0.00010 0.00010 3.95669 R2 4.34308 -0.00003 0.00000 -0.00031 -0.00031 4.34277 R3 4.34308 -0.00003 0.00000 -0.00031 -0.00031 4.34277 R4 4.29836 0.00000 0.00000 0.00005 0.00005 4.29841 R5 3.95660 0.00001 0.00000 0.00010 0.00010 3.95669 R6 4.34308 -0.00003 0.00000 -0.00031 -0.00031 4.34277 R7 4.34308 -0.00003 0.00000 -0.00031 -0.00031 4.34277 R8 4.29836 0.00000 0.00000 0.00005 0.00005 4.29841 A1 1.91724 0.00000 0.00000 -0.00003 -0.00003 1.91721 A2 1.91724 0.00000 0.00000 -0.00003 -0.00003 1.91721 A3 2.12046 0.00001 0.00000 0.00007 0.00007 2.12054 A4 1.57330 0.00001 0.00000 0.00013 0.00013 1.57343 A5 1.92905 -0.00001 0.00000 -0.00007 -0.00007 1.92898 A6 1.92905 -0.00001 0.00000 -0.00007 -0.00007 1.92898 A7 1.91724 0.00000 0.00000 -0.00003 -0.00003 1.91721 A8 1.91724 0.00000 0.00000 -0.00003 -0.00003 1.91721 A9 2.12046 0.00001 0.00000 0.00007 0.00007 2.12054 A10 1.57330 0.00001 0.00000 0.00013 0.00013 1.57343 A11 1.92905 -0.00001 0.00000 -0.00007 -0.00007 1.92898 A12 1.92905 -0.00001 0.00000 -0.00007 -0.00007 1.92898 A13 1.56830 -0.00001 0.00000 -0.00013 -0.00013 1.56817 A14 1.56830 -0.00001 0.00000 -0.00013 -0.00013 1.56817 D1 1.94111 0.00000 0.00000 0.00001 0.00001 1.94112 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.95556 0.00000 0.00000 0.00003 0.00003 -1.95554 D4 -1.94111 0.00000 0.00000 -0.00001 -0.00001 -1.94112 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 1.95556 0.00000 0.00000 -0.00003 -0.00003 1.95554 D7 1.94111 0.00000 0.00000 0.00001 0.00001 1.94112 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -1.95556 0.00000 0.00000 0.00003 0.00003 -1.95554 D10 -1.94111 0.00000 0.00000 -0.00001 -0.00001 -1.94112 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 1.95556 0.00000 0.00000 -0.00003 -0.00003 1.95554 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000503 0.001800 YES RMS Displacement 0.000212 0.001200 YES Predicted change in Energy=-2.217341D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 2.0937 -DE/DX = 0.0 ! ! R2 R(1,5) 2.2983 -DE/DX = 0.0 ! ! R3 R(1,6) 2.2983 -DE/DX = 0.0 ! ! R4 R(1,7) 2.2746 -DE/DX = 0.0 ! ! R5 R(2,3) 2.0937 -DE/DX = 0.0 ! ! R6 R(2,5) 2.2983 -DE/DX = 0.0 ! ! R7 R(2,6) 2.2983 -DE/DX = 0.0 ! ! R8 R(2,8) 2.2746 -DE/DX = 0.0 ! ! A1 A(4,1,5) 109.8497 -DE/DX = 0.0 ! ! A2 A(4,1,6) 109.8497 -DE/DX = 0.0 ! ! A3 A(4,1,7) 121.4936 -DE/DX = 0.0 ! ! A4 A(5,1,6) 90.1432 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.5263 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.5263 -DE/DX = 0.0 ! ! A7 A(3,2,5) 109.8497 -DE/DX = 0.0 ! ! A8 A(3,2,6) 109.8497 -DE/DX = 0.0 ! ! A9 A(3,2,8) 121.4936 -DE/DX = 0.0 ! ! A10 A(5,2,6) 90.1432 -DE/DX = 0.0 ! ! A11 A(5,2,8) 110.5263 -DE/DX = 0.0 ! ! A12 A(6,2,8) 110.5263 -DE/DX = 0.0 ! ! A13 A(1,5,2) 89.8568 -DE/DX = 0.0 ! ! A14 A(1,6,2) 89.8568 -DE/DX = 0.0 ! ! D1 D(4,1,5,2) 111.2173 -DE/DX = 0.0 ! ! D2 D(6,1,5,2) 0.0 -DE/DX = 0.0 ! ! D3 D(7,1,5,2) -112.0456 -DE/DX = 0.0 ! ! D4 D(4,1,6,2) -111.2173 -DE/DX = 0.0 ! ! D5 D(5,1,6,2) 0.0 -DE/DX = 0.0 ! ! D6 D(7,1,6,2) 112.0456 -DE/DX = 0.0 ! ! D7 D(3,2,5,1) 111.2173 -DE/DX = 0.0 ! ! D8 D(6,2,5,1) 0.0 -DE/DX = 0.0 ! ! D9 D(8,2,5,1) -112.0456 -DE/DX = 0.0 ! ! D10 D(3,2,6,1) -111.2173 -DE/DX = 0.0 ! ! D11 D(5,2,6,1) 0.0 -DE/DX = 0.0 ! ! D12 D(8,2,6,1) 112.0456 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-005|Freq|RB3LYP|Gen|Al2Br2Cl4|MG4417|14 -May-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/Ch kBas Freq||br_trans_opt_freq||0,1|Al,-0.5726393106,1.5187111635,0.|Al, 0.5726393106,-1.5187111635,0.|Cl,2.64560157,-1.8129492998,0.|Cl,-2.645 60157,1.8129492998,0.|Cl,0.,0.,1.6271458852|Cl,0.,0.,-1.6271458852|Br, 0.8763947136,3.2720182131,0.|Br,-0.8763947136,-3.2720182131,0.||Versio n=EM64W-G09RevD.01|State=1-AG|HF=-2352.4162881|RMSD=1.459e-009|RMSF=1. 681e-005|ZeroPoint=0.010021|Thermal=0.0225673|Dipole=0.,0.,0.|DipoleDe riv=1.907534,-0.114875,0.,-0.0683285,2.2572855,0.,0.,0.,1.3036543,1.90 7534,-0.1148751,0.,-0.0683285,2.2572855,0.,0.,0.,1.3036543,-0.9909616, 0.1611803,0.,0.0708452,-0.4393599,0.,0.,0.,-0.3121468,-0.9909616,0.161 1803,0.,0.0708452,-0.4393599,0.,0.,0.,-0.3121468,-0.3831485,0.2553931, 0.,0.218304,-1.0822571,0.,0.,0.,-0.7021142,-0.3831485,0.2553931,0.,0.2 18304,-1.0822571,0.,0.,0.,-0.7021142,-0.5334238,-0.3016983,0.,-0.22082 06,-0.7356684,0.,0.,0.,-0.2893932,-0.5334238,-0.3016984,0.,-0.2208206, -0.7356685,0.,0.,0.,-0.2893932|Polar=112.41071,7.5326307,124.0251727,0 .,0.,78.1648101|PG=C02H [C2(Cl1.Cl1),SGH(Al2Br2Cl2)]|NImag=0||0.236585 54,0.01806967,0.15838525,0.,0.,0.07911689,0.00214178,0.00934234,0.,0.2 3658554,0.00934234,-0.01955429,0.,0.01806967,0.15838525,0.,0.,0.036272 26,0.,0.,0.07911689,-0.00010158,-0.00382862,0.,-0.15647149,0.01859143, 0.,0.16967171,-0.00122049,0.00171705,0.,0.01980371,-0.01300838,0.,-0.0 2384969,0.01419424,0.,0.,-0.00460987,0.,0.,-0.00906573,0.,0.,0.0079408 3,-0.15647149,0.01859143,0.,-0.00010158,-0.00382862,0.,-0.00049110,0.0 0062731,0.,0.16967171,0.01980371,-0.01300838,0.,-0.00122049,0.00171705 ,0.,0.00062731,-0.00021359,0.,-0.02384969,0.01419424,0.,0.,-0.00906573 ,0.,0.,-0.00460987,0.,0.,0.00068777,0.,0.,0.00794083,-0.01176126,0.006 52235,-0.00495715,-0.01176126,0.00652235,0.00495715,-0.00379075,0.0047 8263,0.00461800,-0.00379075,0.00478263,-0.00461800,0.02368016,0.006584 03,-0.02732432,0.01342450,0.00658403,-0.02732432,-0.01342450,0.0044483 2,-0.00152609,-0.00403057,0.00444832,-0.00152609,0.00403057,-0.0179859 2,0.06317679,-0.00867194,0.02291109,-0.04486028,0.00867194,-0.02291109 ,-0.04486028,0.00155892,-0.00194980,0.00102793,-0.00155892,0.00194980, 0.00102793,0.,0.,0.10650887,-0.01176126,0.00652235,0.00495715,-0.01176 126,0.00652235,-0.00495715,-0.00379075,0.00478263,-0.00461800,-0.00379 075,0.00478263,0.00461800,0.00434686,-0.00126774,0.,0.02368016,0.00658 403,-0.02732432,-0.01342450,0.00658403,-0.02732432,0.01342450,0.004448 32,-0.00152609,0.00403057,0.00444832,-0.00152609,-0.00403057,-0.001267 74,0.00727968,0.,-0.01798592,0.06317679,0.00867194,-0.02291109,-0.0448 6028,-0.00867194,0.02291109,-0.04486028,-0.00155892,0.00194980,0.00102 793,0.00155892,-0.00194980,0.00102793,0.,0.,-0.02067686,0.,0.,0.106508 87,-0.05707376,-0.05603460,0.,-0.00155797,0.00081509,0.,0.00075559,0.0 0001745,0.,-0.00578162,-0.00494354,0.,0.00153850,-0.00140552,-0.000141 47,0.00153850,-0.00140552,0.00014147,0.06044440,-0.05753615,-0.0759324 4,0.,-0.00162713,0.00304145,0.,0.00095330,-0.00041252,0.,-0.00139037,0 .00077539,0.,-0.00167815,-0.00637783,0.00209061,-0.00167815,-0.0063778 3,-0.00209061,0.06316973,0.08606480,0.,0.,-0.00800008,0.,0.,-0.0039929 0,0.,0.,0.00047784,0.,0.,0.00251330,0.00070847,0.00543242,0.00091635,- 0.00070847,-0.00543242,0.00091635,0.,0.,0.00663354,-0.00155797,0.00081 509,0.,-0.05707376,-0.05603460,0.,-0.00578162,-0.00494354,0.,0.0007555 9,0.00001745,0.,0.00153850,-0.00140552,0.00014147,0.00153850,-0.001405 52,-0.00014147,0.00013635,-0.00021308,0.,0.06044440,-0.00162713,0.0030 4145,0.,-0.05753615,-0.07593244,0.,-0.00139037,0.00077539,0.,0.0009533 0,-0.00041252,0.,-0.00167815,-0.00637783,-0.00209061,-0.00167815,-0.00 637783,0.00209061,-0.00021308,-0.00078103,0.,0.06316973,0.08606480,0., 0.,-0.00399290,0.,0.,-0.00800008,0.,0.,0.00251330,0.,0.,0.00047784,-0. 00070847,-0.00543242,0.00091635,0.00070847,0.00543242,0.00091635,0.,0. ,0.00053560,0.,0.,0.00663354||-0.00002193,0.00004301,0.,0.00002193,-0. 00004301,0.,-0.00001753,-0.00000428,0.,0.00001753,0.00000428,0.,0.,0., 0.00002701,0.,0.,-0.00002701,-0.00000139,-0.00000164,0.,0.00000139,0.0 0000164,0.|||@ SI MONUMENTUM REQUIRIS, CIRCUMSPICE -- FROM SIR CHRISTOPHER WREN'S TOMBSTONE Job cpu time: 0 days 0 hours 0 minutes 45.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue May 14 16:18:28 2019.