Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9724. 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 24-May-2019 ****************************************** Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/gen pop=(nbo,full) geom=connectivity gfinput integral =grid=ultrafine pseudo=read ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=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=-5,75=-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=4/3(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=-5,75=-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=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; --------------------- Al2Cl4Br2 Opt Term Br --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0. 0. -2.24216 Al 0. 0. 1.00407 Br 0. 1.98631 2.11634 Cl 1.6274 0. -0.62247 Cl 0. 1.82779 -3.26132 Cl -1.6274 0. -0.62247 Cl 0. -1.82779 -3.26132 Br 0. -1.98631 2.11634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 2.296 estimate D2E/DX2 ! ! R2 R(1,5) 2.0927 estimate D2E/DX2 ! ! R3 R(1,6) 2.296 estimate D2E/DX2 ! ! R4 R(1,7) 2.0927 estimate D2E/DX2 ! ! R5 R(2,3) 2.2765 estimate D2E/DX2 ! ! R6 R(2,4) 2.3009 estimate D2E/DX2 ! ! R7 R(2,6) 2.3009 estimate D2E/DX2 ! ! R8 R(2,8) 2.2765 estimate D2E/DX2 ! ! A1 A(4,1,5) 110.0929 estimate D2E/DX2 ! ! A2 A(4,1,6) 90.2717 estimate D2E/DX2 ! ! A3 A(4,1,7) 110.0929 estimate D2E/DX2 ! ! A4 A(5,1,6) 110.0929 estimate D2E/DX2 ! ! A5 A(5,1,7) 121.7129 estimate D2E/DX2 ! ! A6 A(6,1,7) 110.0929 estimate D2E/DX2 ! ! A7 A(3,2,4) 110.2056 estimate D2E/DX2 ! ! A8 A(3,2,6) 110.2056 estimate D2E/DX2 ! ! A9 A(3,2,8) 121.5049 estimate D2E/DX2 ! ! A10 A(4,2,6) 90.0304 estimate D2E/DX2 ! ! A11 A(4,2,8) 110.2056 estimate D2E/DX2 ! ! A12 A(6,2,8) 110.2056 estimate D2E/DX2 ! ! A13 A(1,4,2) 89.849 estimate D2E/DX2 ! ! A14 A(1,6,2) 89.849 estimate D2E/DX2 ! ! D1 D(5,1,4,2) 111.5643 estimate D2E/DX2 ! ! D2 D(6,1,4,2) 0.0 estimate D2E/DX2 ! ! D3 D(7,1,4,2) -111.5643 estimate D2E/DX2 ! ! D4 D(4,1,6,2) 0.0 estimate D2E/DX2 ! ! D5 D(5,1,6,2) -111.5643 estimate D2E/DX2 ! ! D6 D(7,1,6,2) 111.5643 estimate D2E/DX2 ! ! D7 D(3,2,4,1) -111.6067 estimate D2E/DX2 ! ! D8 D(6,2,4,1) 0.0 estimate D2E/DX2 ! ! D9 D(8,2,4,1) 111.6067 estimate D2E/DX2 ! ! D10 D(3,2,6,1) 111.6067 estimate D2E/DX2 ! ! D11 D(4,2,6,1) 0.0 estimate D2E/DX2 ! ! D12 D(8,2,6,1) -111.6067 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 0.000000 0.000000 -2.242164 2 13 0 0.000000 0.000000 1.004066 3 35 0 0.000000 1.986314 2.116343 4 17 0 1.627396 0.000000 -0.622468 5 17 0 0.000000 1.827792 -3.261320 6 17 0 -1.627396 0.000000 -0.622468 7 17 0 0.000000 -1.827792 -3.261320 8 35 0 0.000000 -1.986314 2.116343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.246230 0.000000 3 Br 4.789784 2.276533 0.000000 4 Cl 2.296047 2.300876 3.754324 0.000000 5 Cl 2.092726 4.640511 5.379999 3.598997 0.000000 6 Cl 2.296047 2.300876 3.754324 3.254792 3.598997 7 Cl 2.092726 4.640511 6.592925 3.598997 3.655585 8 Br 4.789784 2.276533 3.972628 3.754324 6.592925 6 7 8 6 Cl 0.000000 7 Cl 3.598997 0.000000 8 Br 3.754324 5.379999 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[C2(AlAl),SGV(Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 2.242164 2 13 0 0.000000 0.000000 -1.004066 3 35 0 0.000000 1.986314 -2.116343 4 17 0 -1.627396 0.000000 0.622468 5 17 0 0.000000 1.827792 3.261320 6 17 0 1.627396 0.000000 0.622468 7 17 0 0.000000 -1.827792 3.261320 8 35 0 0.000000 -1.986314 -2.116343 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4851905 0.2771351 0.2025775 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 4 17 No pseudopotential on this center. 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 17 No pseudopotential on this center. 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 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 4 0 S 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 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 **** 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 54 symmetry adapted cartesian basis functions of A1 symmetry. There are 14 symmetry adapted cartesian basis functions of A2 symmetry. There are 29 symmetry adapted cartesian basis functions of B1 symmetry. There are 33 symmetry adapted cartesian basis functions of B2 symmetry. There are 50 symmetry adapted basis functions of A1 symmetry. There are 14 symmetry adapted basis functions of A2 symmetry. There are 28 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 830.5828185383 Hartrees. Warning! Br atom 3 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= 5 SFac= 2.56D+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= 703 LenP2D= 4238. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.03D-02 NBF= 50 14 28 32 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 50 14 28 32 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 (A1) (B1) (B2) (A1) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A1) (A2) (B1) (B2) (A2) (B2) Virtual (A1) (B1) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (A1) (A2) (B1) (B1) (A1) (A2) (A1) (B2) (A2) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (B1) (B1) (A1) (B2) (B1) (B2) (A1) (B2) (A1) (A1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (B2) (A2) (A1) (A1) (A1) (B1) (B1) (A1) (B2) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=37771792. 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) = -2352.41634369 A.U. after 11 cycles NFock= 11 Conv=0.72D-08 -V/T= 2.0097 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (B2) Virtual (A1) (A1) (B1) (A1) (A1) (B1) (B2) (B2) (A1) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (A1) (A2) (B2) (A1) (B1) (B1) (A1) (A1) (A2) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (B1) (B1) (B2) (B1) (A1) (B1) (B2) (B2) (A1) (B2) (A1) (A1) (A1) (A2) (B1) (B2) (A2) (B2) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (A2) (A1) (A1) (A1) (B1) (B1) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.59174-101.59172-101.53677-101.53677 -56.16370 Alpha occ. eigenvalues -- -56.16312 -9.52747 -9.52741 -9.47053 -9.47052 Alpha occ. eigenvalues -- -7.28544 -7.28543 -7.28456 -7.28455 -7.28113 Alpha occ. eigenvalues -- -7.28110 -7.23016 -7.23014 -7.22551 -7.22548 Alpha occ. eigenvalues -- -7.22529 -7.22527 -4.25261 -4.24987 -2.80636 Alpha occ. eigenvalues -- -2.80563 -2.80425 -2.80412 -2.80317 -2.80126 Alpha occ. eigenvalues -- -0.91056 -0.88766 -0.84025 -0.83101 -0.78530 Alpha occ. eigenvalues -- -0.77562 -0.51167 -0.50777 -0.46383 -0.43362 Alpha occ. eigenvalues -- -0.43027 -0.41225 -0.40216 -0.40132 -0.39692 Alpha occ. eigenvalues -- -0.36823 -0.35839 -0.35682 -0.34649 -0.33992 Alpha occ. eigenvalues -- -0.33074 -0.32877 -0.31901 -0.31308 Alpha virt. eigenvalues -- -0.06643 -0.04462 -0.03250 0.01246 0.02150 Alpha virt. eigenvalues -- 0.02844 0.02949 0.05096 0.08381 0.11550 Alpha virt. eigenvalues -- 0.13458 0.14631 0.14965 0.17039 0.18289 Alpha virt. eigenvalues -- 0.19598 0.27897 0.32454 0.32607 0.33294 Alpha virt. eigenvalues -- 0.34201 0.36329 0.36675 0.37540 0.37802 Alpha virt. eigenvalues -- 0.41405 0.43042 0.43283 0.47057 0.48979 Alpha virt. eigenvalues -- 0.51585 0.51787 0.52027 0.53838 0.54723 Alpha virt. eigenvalues -- 0.54972 0.55359 0.55511 0.57971 0.60433 Alpha virt. eigenvalues -- 0.62336 0.62492 0.63288 0.64093 0.65897 Alpha virt. eigenvalues -- 0.66307 0.69520 0.75087 0.79519 0.80656 Alpha virt. eigenvalues -- 0.81893 0.82486 0.84960 0.85109 0.85148 Alpha virt. eigenvalues -- 0.85258 0.85683 0.89869 0.92668 0.96391 Alpha virt. eigenvalues -- 0.98013 1.01103 1.05229 1.06948 1.09194 Alpha virt. eigenvalues -- 1.14460 1.24623 1.27710 19.30634 19.39589 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B1)--O (B2)--O (A1)--O (A1)--O Eigenvalues -- -101.59174-101.59172-101.53677-101.53677 -56.16370 1 1 Al 1S -0.00001 0.00000 0.00000 0.00000 0.01533 2 2S 0.00006 0.00000 0.00000 0.00003 0.00017 3 2PX 0.00000 -0.00001 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0.00000 0.00000 2.16354 100 2S 0.00000 0.00000 0.00000 -0.16754 2.40715 101 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 3S 0.00000 0.00000 0.00000 0.00105 -0.16590 105 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 4S 0.00000 0.00000 0.00000 0.00273 -0.07795 109 4PX 0.00002 0.00000 0.00000 0.00000 0.00000 110 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 4PZ 0.00002 0.00000 0.00001 0.00000 0.00000 112 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 113 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 114 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 115 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 116 5D-2 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 0.00002 0.00000 0.00000 0.00000 0.00000 123 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 124 4PZ 0.00003 0.00000 0.00001 0.00000 0.00000 101 102 103 104 105 101 2PX 2.11784 102 2PY 0.00000 2.10137 103 2PZ 0.00000 0.00000 2.11321 104 3S 0.00000 0.00000 0.00000 1.15239 105 3PX -0.10921 0.00000 0.00000 0.00000 1.00530 106 3PY 0.00000 -0.09462 0.00000 0.00000 0.00000 107 3PZ 0.00000 0.00000 -0.10529 0.00000 0.00000 108 4S 0.00000 0.00000 0.00000 0.40451 0.00000 109 4PX -0.01622 0.00000 0.00000 0.00000 0.33238 110 4PY 0.00000 -0.01131 0.00000 0.00000 0.00000 111 4PZ 0.00000 0.00000 -0.01454 0.00000 0.00000 112 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 113 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 114 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 115 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 116 5D-2 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 106 107 108 109 110 106 3PY 0.88637 107 3PZ 0.00000 0.97661 108 4S 0.00000 0.00000 0.23908 109 4PX 0.00000 0.00000 0.00000 0.28411 110 4PY 0.22306 0.00000 0.00000 0.00000 0.15178 111 4PZ 0.00000 0.29134 0.00000 0.00000 0.00000 112 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 113 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 114 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 115 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 116 5D-2 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 -0.00002 0.00000 0.00000 111 112 113 114 115 111 4PZ 0.22904 112 5D 0 0.00000 0.00070 113 5D+1 0.00000 0.00000 0.00031 114 5D-1 0.00000 0.00000 0.00000 0.00168 115 5D+2 0.00000 0.00000 0.00000 0.00000 0.00126 116 5D-2 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 0.00002 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 5D-2 0.00088 117 8 Br 1S 0.00000 0.16381 118 2S 0.00000 0.31627 1.17751 119 3PX 0.00000 0.00000 0.00000 0.57936 120 3PY 0.00000 0.00000 0.00000 0.00000 0.49764 121 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4PX 0.00000 0.00000 0.00000 0.36702 0.00000 123 4PY 0.00000 0.00000 0.00000 0.00000 0.26096 124 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 121 3PZ 0.55973 122 4PX 0.00000 0.50465 123 4PY 0.00000 0.00000 0.30286 124 4PZ 0.33083 0.00000 0.00000 0.42726 Gross orbital populations: 1 1 1 Al 1S 1.99968 2 2S 1.99519 3 2PX 1.98721 4 2PY 1.98858 5 2PZ 1.98730 6 3S 0.80093 7 3PX 0.33088 8 3PY 0.51003 9 3PZ 0.41816 10 4S -0.05295 11 4PX 0.05744 12 4PY 0.03305 13 4PZ 0.07124 14 5D 0 0.05215 15 5D+1 0.07929 16 5D-1 0.08962 17 5D+2 0.07694 18 5D-2 0.05047 19 2 Al 1S 1.99971 20 2S 1.99544 21 2PX 1.98708 22 2PY 1.98821 23 2PZ 1.98714 24 3S 0.87510 25 3PX 0.33197 26 3PY 0.53477 27 3PZ 0.42875 28 4S -0.08245 29 4PX 0.07989 30 4PY -0.01272 31 4PZ 0.10510 32 5D 0 0.04654 33 5D+1 0.07619 34 5D-1 0.08345 35 5D+2 0.07166 36 5D-2 0.04273 37 3 Br 1S 0.48126 38 2S 1.47983 39 3PX 0.96769 40 3PY 0.85991 41 3PZ 0.94023 42 4PX 0.91735 43 4PY 0.67595 44 4PZ 0.82797 45 4 Cl 1S 1.99964 46 2S 1.99720 47 2PX 1.99077 48 2PY 1.99194 49 2PZ 1.99001 50 3S 1.41451 51 3PX 1.20443 52 3PY 1.30681 53 3PZ 1.16859 54 4S 0.52858 55 4PX 0.48012 56 4PY 0.62372 57 4PZ 0.44910 58 5D 0 0.00094 59 5D+1 0.00713 60 5D-1 0.00073 61 5D+2 0.00326 62 5D-2 0.00168 63 5 Cl 1S 1.99965 64 2S 1.99704 65 2PX 1.99163 66 2PY 1.99034 67 2PZ 1.99114 68 3S 1.40918 69 3PX 1.25903 70 3PY 1.15319 71 3PZ 1.23226 72 4S 0.52444 73 4PX 0.63546 74 4PY 0.43518 75 4PZ 0.55390 76 5D 0 0.00133 77 5D+1 0.00058 78 5D-1 0.00448 79 5D+2 0.00340 80 5D-2 0.00156 81 6 Cl 1S 1.99964 82 2S 1.99720 83 2PX 1.99077 84 2PY 1.99194 85 2PZ 1.99001 86 3S 1.41451 87 3PX 1.20443 88 3PY 1.30681 89 3PZ 1.16859 90 4S 0.52858 91 4PX 0.48012 92 4PY 0.62372 93 4PZ 0.44910 94 5D 0 0.00094 95 5D+1 0.00713 96 5D-1 0.00073 97 5D+2 0.00326 98 5D-2 0.00168 99 7 Cl 1S 1.99965 100 2S 1.99704 101 2PX 1.99163 102 2PY 1.99034 103 2PZ 1.99114 104 3S 1.40918 105 3PX 1.25903 106 3PY 1.15319 107 3PZ 1.23226 108 4S 0.52444 109 4PX 0.63546 110 4PY 0.43518 111 4PZ 0.55390 112 5D 0 0.00133 113 5D+1 0.00058 114 5D-1 0.00448 115 5D+2 0.00340 116 5D-2 0.00156 117 8 Br 1S 0.48126 118 2S 1.47983 119 3PX 0.96769 120 3PY 0.85991 121 3PZ 0.94023 122 4PX 0.91735 123 4PY 0.67595 124 4PZ 0.82797 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.268996 -0.045237 -0.002414 0.204288 0.423844 0.204288 2 Al -0.045237 11.316264 0.443834 0.193702 -0.003766 0.193702 3 Br -0.002414 0.443834 6.762974 -0.018252 -0.000004 -0.018252 4 Cl 0.204288 0.193702 -0.018252 16.884361 -0.018320 -0.050050 5 Cl 0.423844 -0.003766 -0.000004 -0.018320 16.817623 -0.018320 6 Cl 0.204288 0.193702 -0.018252 -0.050050 -0.018320 16.884361 7 Cl 0.423844 -0.003766 -0.000002 -0.018320 -0.017285 -0.018320 8 Br -0.002414 0.443834 -0.017692 -0.018252 -0.000002 -0.018252 7 8 1 Al 0.423844 -0.002414 2 Al -0.003766 0.443834 3 Br -0.000002 -0.017692 4 Cl -0.018320 -0.018252 5 Cl -0.017285 -0.000002 6 Cl -0.018320 -0.018252 7 Cl 16.817623 -0.000004 8 Br -0.000004 6.762974 Mulliken charges: 1 1 Al 0.524806 2 Al 0.461434 3 Br -0.150191 4 Cl -0.159158 5 Cl -0.183771 6 Cl -0.159158 7 Cl -0.183771 8 Br -0.150191 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.524806 2 Al 0.461434 3 Br -0.150191 4 Cl -0.159158 5 Cl -0.183771 6 Cl -0.159158 7 Cl -0.183771 8 Br -0.150191 Electronic spatial extent (au): = 3015.4724 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1874 Tot= 0.1874 Quadrupole moment (field-independent basis, Debye-Ang): XX= -102.9092 YY= -114.6659 ZZ= -116.6195 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.4890 YY= -3.2677 ZZ= -5.2213 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -159.7059 XYY= 0.0000 XXY= 0.0000 XXZ= -45.4465 XZZ= 0.0000 YZZ= 0.0000 YYZ= -52.6536 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -521.4649 YYYY= -1366.1126 ZZZZ= -3216.5582 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -323.0046 XXZZ= -588.1390 YYZZ= -778.6379 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.305828185383D+02 E-N=-7.244607716289D+03 KE= 2.329923223411D+03 Symmetry A1 KE= 1.231994432059D+03 Symmetry A2 KE= 9.272889746580D+01 Symmetry B1 KE= 5.012885970232D+02 Symmetry B2 KE= 5.039112968628D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -101.591743 137.057747 2 (B1)--O -101.591722 137.060768 3 (B2)--O -101.536774 137.060464 4 (A1)--O -101.536773 137.060598 5 (A1)--O -56.163697 79.224041 6 (A1)--O -56.163116 79.221975 7 (A1)--O -9.527469 21.697901 8 (B1)--O -9.527413 21.705355 9 (B2)--O -9.470532 21.705107 10 (A1)--O -9.470524 21.705729 11 (A1)--O -7.285444 20.529875 12 (B1)--O -7.285429 20.532915 13 (B1)--O -7.284560 20.537376 14 (A1)--O -7.284553 20.540030 15 (B2)--O -7.281133 20.542495 16 (A2)--O -7.281102 20.547702 17 (B2)--O -7.230161 20.533683 18 (A1)--O -7.230141 20.536757 19 (B1)--O -7.225510 20.544294 20 (A2)--O -7.225484 20.548818 21 (A1)--O -7.225290 20.542904 22 (B2)--O -7.225270 20.546337 23 (A1)--O -4.252607 10.837242 24 (A1)--O -4.249870 10.835573 25 (B1)--O -2.806355 9.813693 26 (A1)--O -2.805628 9.805431 27 (B2)--O -2.804249 9.805053 28 (B1)--O -2.804116 9.814509 29 (A1)--O -2.803171 9.805829 30 (B2)--O -2.801259 9.804663 31 (A1)--O -0.910557 2.878778 32 (B1)--O -0.887662 3.150127 33 (A1)--O -0.840251 3.018581 34 (B2)--O -0.831013 3.118334 35 (A1)--O -0.785305 0.519706 36 (B2)--O -0.775618 0.492786 37 (A1)--O -0.511675 1.956937 38 (A1)--O -0.507767 1.948015 39 (B1)--O -0.463832 2.082142 40 (B2)--O -0.433618 1.953949 41 (A1)--O -0.430267 2.016674 42 (B1)--O -0.412249 2.468609 43 (A1)--O -0.402156 1.382525 44 (A2)--O -0.401321 2.254648 45 (B2)--O -0.396915 2.135193 46 (B2)--O -0.368227 1.193006 47 (A1)--O -0.358386 2.186419 48 (B1)--O -0.356822 2.158722 49 (A2)--O -0.346489 2.292547 50 (B2)--O -0.339920 2.350100 51 (A1)--O -0.330735 0.687952 52 (B1)--O -0.328774 0.775787 53 (A2)--O -0.319006 0.720733 54 (B2)--O -0.313079 0.714478 55 (A1)--V -0.066426 1.800739 56 (A1)--V -0.044624 2.484127 57 (B1)--V -0.032497 1.304212 58 (A1)--V 0.012459 1.016553 59 (A1)--V 0.021501 1.495481 60 (B1)--V 0.028436 1.507774 61 (B2)--V 0.029493 1.222294 62 (B2)--V 0.050961 1.097598 63 (A1)--V 0.083807 1.044429 64 (B1)--V 0.115501 1.121078 65 (A1)--V 0.134580 1.338863 66 (B1)--V 0.146313 1.226642 67 (B2)--V 0.149648 1.364247 68 (A1)--V 0.170386 1.495814 69 (B2)--V 0.182892 1.433986 70 (A1)--V 0.195982 0.991542 71 (A1)--V 0.278971 1.475830 72 (B2)--V 0.324544 1.718840 73 (A2)--V 0.326070 2.168578 74 (A1)--V 0.332942 1.728370 75 (A2)--V 0.342012 1.519072 76 (B2)--V 0.363286 1.165203 77 (A1)--V 0.366750 1.670145 78 (B1)--V 0.375395 1.349939 79 (B1)--V 0.378020 1.992337 80 (A1)--V 0.414052 1.882482 81 (A1)--V 0.430422 1.866712 82 (A2)--V 0.432832 1.832874 83 (B2)--V 0.470567 2.390945 84 (A2)--V 0.489791 1.988295 85 (A1)--V 0.515851 1.897337 86 (B1)--V 0.517870 2.490064 87 (B2)--V 0.520266 2.322760 88 (A1)--V 0.538384 1.677306 89 (A2)--V 0.547231 1.874727 90 (B1)--V 0.549725 2.902807 91 (B1)--V 0.553591 2.834807 92 (B2)--V 0.555111 1.659399 93 (B1)--V 0.579712 2.272081 94 (A1)--V 0.604332 2.618628 95 (B1)--V 0.623356 1.825066 96 (B2)--V 0.624916 2.045233 97 (B2)--V 0.632875 3.360779 98 (A1)--V 0.640927 2.530999 99 (B2)--V 0.658970 2.307946 100 (A1)--V 0.663067 2.530178 101 (A1)--V 0.695196 2.563907 102 (A1)--V 0.750867 2.620776 103 (A2)--V 0.795189 2.647582 104 (B1)--V 0.806564 2.710350 105 (B2)--V 0.818930 2.646843 106 (A2)--V 0.824861 2.612569 107 (B2)--V 0.849597 2.641893 108 (A2)--V 0.851095 2.627453 109 (A1)--V 0.851484 2.624467 110 (B2)--V 0.852575 2.635586 111 (B1)--V 0.856828 2.660169 112 (A1)--V 0.898687 2.692417 113 (B1)--V 0.926683 2.751127 114 (B2)--V 0.963908 2.843302 115 (A2)--V 0.980134 2.654604 116 (A1)--V 1.011033 2.798671 117 (A1)--V 1.052294 3.114506 118 (A1)--V 1.069476 3.207588 119 (B1)--V 1.091939 2.863951 120 (B1)--V 1.144599 2.930204 121 (A1)--V 1.246231 3.124235 122 (B2)--V 1.277103 3.229362 123 (A1)--V 19.306340 4.384152 124 (B2)--V 19.395894 4.371128 Total kinetic energy from orbitals= 2.329923223411D+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: Al2Cl4Br2 Opt Term Br 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 -55.60379 2 Al 1 S Cor( 2S) 1.99934 -4.77288 3 Al 1 S Val( 3S) 0.58342 -0.21236 4 Al 1 S Ryd( 4S) 0.00081 0.15873 5 Al 1 px Cor( 2p) 1.99991 -2.80210 6 Al 1 px Val( 3p) 0.28761 -0.05562 7 Al 1 px Ryd( 4p) 0.00367 0.13797 8 Al 1 py Cor( 2p) 1.99996 -2.79710 9 Al 1 py Val( 3p) 0.32930 -0.01745 10 Al 1 py Ryd( 4p) 0.00610 0.18915 11 Al 1 pz Cor( 2p) 1.99991 -2.80014 12 Al 1 pz Val( 3p) 0.30568 -0.03978 13 Al 1 pz Ryd( 4p) 0.00397 0.16592 14 Al 1 dxy Ryd( 3d) 0.00891 0.41546 15 Al 1 dxz Ryd( 3d) 0.01132 0.50637 16 Al 1 dyz Ryd( 3d) 0.01399 0.53384 17 Al 1 dx2y2 Ryd( 3d) 0.01132 0.52989 18 Al 1 dz2 Ryd( 3d) 0.00944 0.42454 19 Al 2 S Cor( 1S) 2.00000 -55.61126 20 Al 2 S Cor( 2S) 1.99953 -4.77102 21 Al 2 S Val( 3S) 0.68592 -0.24252 22 Al 2 S Ryd( 4S) 0.00172 0.20129 23 Al 2 px Cor( 2p) 1.99992 -2.80448 24 Al 2 px Val( 3p) 0.31116 -0.08022 25 Al 2 px Ryd( 4p) 0.00469 0.14495 26 Al 2 py Cor( 2p) 1.99996 -2.80097 27 Al 2 py Val( 3p) 0.38239 0.02569 28 Al 2 py Ryd( 4p) 0.01326 0.26679 29 Al 2 pz Cor( 2p) 1.99993 -2.80298 30 Al 2 pz Val( 3p) 0.33987 -0.04606 31 Al 2 pz Ryd( 4p) 0.00765 0.19543 32 Al 2 dxy Ryd( 3d) 0.00860 0.41637 33 Al 2 dxz Ryd( 3d) 0.01102 0.58057 34 Al 2 dyz Ryd( 3d) 0.01584 0.51985 35 Al 2 dx2y2 Ryd( 3d) 0.01252 0.54072 36 Al 2 dz2 Ryd( 3d) 0.00877 0.45482 37 Br 3 S Val( 4S) 1.88532 -0.70791 38 Br 3 S Ryd( 5S) 0.00008 19.02016 39 Br 3 px Val( 4p) 1.91610 -0.31180 40 Br 3 px Ryd( 5p) 0.00031 0.55133 41 Br 3 py Val( 4p) 1.72447 -0.32712 42 Br 3 py Ryd( 5p) 0.00090 0.57111 43 Br 3 pz Val( 4p) 1.86085 -0.31494 44 Br 3 pz Ryd( 5p) 0.00037 0.60617 45 Cl 4 S Cor( 1S) 2.00000 -100.65181 46 Cl 4 S Cor( 2S) 1.99979 -10.12730 47 Cl 4 S Val( 3S) 1.86631 -1.13309 48 Cl 4 S Ryd( 4S) 0.00122 0.68293 49 Cl 4 px Cor( 2p) 1.99997 -7.27984 50 Cl 4 px Val( 3p) 1.83985 -0.42345 51 Cl 4 px Ryd( 4p) 0.00031 0.52060 52 Cl 4 py Cor( 2p) 1.99999 -7.27660 53 Cl 4 py Val( 3p) 1.95138 -0.39654 54 Cl 4 py Ryd( 4p) 0.00018 0.50662 55 Cl 4 pz Cor( 2p) 1.99994 -7.28051 56 Cl 4 pz Val( 3p) 1.76337 -0.41506 57 Cl 4 pz Ryd( 4p) 0.00023 0.63865 58 Cl 4 dxy Ryd( 3d) 0.00128 0.80485 59 Cl 4 dxz Ryd( 3d) 0.00395 0.93700 60 Cl 4 dyz Ryd( 3d) 0.00030 0.80628 61 Cl 4 dx2y2 Ryd( 3d) 0.00224 0.85932 62 Cl 4 dz2 Ryd( 3d) 0.00047 0.81796 63 Cl 5 S Cor( 1S) 2.00000 -100.89659 64 Cl 5 S Cor( 2S) 1.99978 -9.76854 65 Cl 5 S Val( 3S) 1.89048 -1.09001 66 Cl 5 S Ryd( 4S) 0.00015 0.68735 67 Cl 5 px Cor( 2p) 1.99999 -7.22154 68 Cl 5 px Val( 3p) 1.92510 -0.34325 69 Cl 5 px Ryd( 4p) 0.00034 0.50921 70 Cl 5 py Cor( 2p) 1.99995 -7.22462 71 Cl 5 py Val( 3p) 1.78524 -0.36686 72 Cl 5 py Ryd( 4p) 0.00113 0.49365 73 Cl 5 pz Cor( 2p) 1.99997 -7.22240 74 Cl 5 pz Val( 3p) 1.88345 -0.34959 75 Cl 5 pz Ryd( 4p) 0.00048 0.55140 76 Cl 5 dxy Ryd( 3d) 0.00097 0.87916 77 Cl 5 dxz Ryd( 3d) 0.00033 0.85987 78 Cl 5 dyz Ryd( 3d) 0.00223 0.98058 79 Cl 5 dx2y2 Ryd( 3d) 0.00168 0.95570 80 Cl 5 dz2 Ryd( 3d) 0.00083 0.87816 81 Cl 6 S Cor( 1S) 2.00000 -100.65181 82 Cl 6 S Cor( 2S) 1.99979 -10.12730 83 Cl 6 S Val( 3S) 1.86631 -1.13309 84 Cl 6 S Ryd( 4S) 0.00122 0.68293 85 Cl 6 px Cor( 2p) 1.99997 -7.27984 86 Cl 6 px Val( 3p) 1.83985 -0.42345 87 Cl 6 px Ryd( 4p) 0.00031 0.52060 88 Cl 6 py Cor( 2p) 1.99999 -7.27660 89 Cl 6 py Val( 3p) 1.95138 -0.39654 90 Cl 6 py Ryd( 4p) 0.00018 0.50662 91 Cl 6 pz Cor( 2p) 1.99994 -7.28051 92 Cl 6 pz Val( 3p) 1.76337 -0.41506 93 Cl 6 pz Ryd( 4p) 0.00023 0.63865 94 Cl 6 dxy Ryd( 3d) 0.00128 0.80485 95 Cl 6 dxz Ryd( 3d) 0.00395 0.93700 96 Cl 6 dyz Ryd( 3d) 0.00030 0.80628 97 Cl 6 dx2y2 Ryd( 3d) 0.00224 0.85932 98 Cl 6 dz2 Ryd( 3d) 0.00047 0.81796 99 Cl 7 S Cor( 1S) 2.00000 -100.89659 100 Cl 7 S Cor( 2S) 1.99978 -9.76854 101 Cl 7 S Val( 3S) 1.89048 -1.09001 102 Cl 7 S Ryd( 4S) 0.00015 0.68735 103 Cl 7 px Cor( 2p) 1.99999 -7.22154 104 Cl 7 px Val( 3p) 1.92510 -0.34325 105 Cl 7 px Ryd( 4p) 0.00034 0.50921 106 Cl 7 py Cor( 2p) 1.99995 -7.22462 107 Cl 7 py Val( 3p) 1.78524 -0.36686 108 Cl 7 py Ryd( 4p) 0.00113 0.49365 109 Cl 7 pz Cor( 2p) 1.99997 -7.22240 110 Cl 7 pz Val( 3p) 1.88345 -0.34959 111 Cl 7 pz Ryd( 4p) 0.00048 0.55140 112 Cl 7 dxy Ryd( 3d) 0.00097 0.87916 113 Cl 7 dxz Ryd( 3d) 0.00033 0.85987 114 Cl 7 dyz Ryd( 3d) 0.00223 0.98058 115 Cl 7 dx2y2 Ryd( 3d) 0.00168 0.95570 116 Cl 7 dz2 Ryd( 3d) 0.00083 0.87816 117 Br 8 S Val( 4S) 1.88532 -0.70791 118 Br 8 S Ryd( 5S) 0.00008 19.02016 119 Br 8 px Val( 4p) 1.91610 -0.31180 120 Br 8 px Ryd( 5p) 0.00031 0.55133 121 Br 8 py Val( 4p) 1.72447 -0.32712 122 Br 8 py Ryd( 5p) 0.00090 0.57111 123 Br 8 pz Val( 4p) 1.86085 -0.31494 124 Br 8 pz Ryd( 5p) 0.00037 0.60617 [ 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 1.42535 9.99912 1.50601 0.06953 11.57465 Al 2 1.19722 9.99935 1.71934 0.08408 11.80278 Br 3 -0.38841 28.00000 7.38675 0.00166 35.38841 Cl 4 -0.43077 9.99969 7.42091 0.01018 17.43077 Cl 5 -0.49210 9.99969 7.48427 0.00814 17.49210 Cl 6 -0.43077 9.99969 7.42091 0.01018 17.43077 Cl 7 -0.49210 9.99969 7.48427 0.00814 17.49210 Br 8 -0.38841 28.00000 7.38675 0.00166 35.38841 ======================================================================= * Total * 0.00000 115.99722 47.80921 0.19357 164.00000 Natural Population -------------------------------------------------------- Effective Core 56.00000 Core 59.99722 ( 99.9954% of 60) Valence 47.80921 ( 99.6025% of 48) Natural Minimal Basis 163.80643 ( 99.8820% of 164) Natural Rydberg Basis 0.19357 ( 0.1180% of 164) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.58)3p( 0.92)3d( 0.05)4p( 0.01) Al 2 [core]3S( 0.69)3p( 1.03)3d( 0.06)4p( 0.03) Br 3 [core]4S( 1.89)4p( 5.50) Cl 4 [core]3S( 1.87)3p( 5.55)3d( 0.01) Cl 5 [core]3S( 1.89)3p( 5.59)3d( 0.01) Cl 6 [core]3S( 1.87)3p( 5.55)3d( 0.01) Cl 7 [core]3S( 1.89)3p( 5.59)3d( 0.01) Br 8 [core]4S( 1.89)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) 1.90 162.95964 1.04036 30 8 0 16 0 4 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 56.00000 Core 59.99720 ( 99.995% of 60) Valence Lewis 46.96243 ( 97.838% of 48) ================== ============================ Total Lewis 162.95964 ( 99.366% of 164) ----------------------------------------------------- Valence non-Lewis 0.84975 ( 0.518% of 164) Rydberg non-Lewis 0.19061 ( 0.116% of 164) ================== ============================ Total non-Lewis 1.04036 ( 0.634% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96759) BD ( 1)Al 1 -Cl 4 ( 11.91%) 0.3452*Al 1 s( 20.11%)p 3.81( 76.55%)d 0.17( 3.34%) 0.0000 -0.0011 0.4482 0.0145 -0.0003 -0.6890 -0.0457 0.0000 0.0000 0.0000 0.0003 -0.5371 -0.0122 0.0000 0.1522 0.0000 0.0836 0.0572 ( 88.09%) 0.9385*Cl 4 s( 21.26%)p 3.70( 78.60%)d 0.01( 0.14%) 0.0000 -0.0002 0.4610 0.0063 0.0000 0.5237 -0.0057 0.0000 0.0000 0.0000 0.0000 0.7153 -0.0005 0.0000 0.0317 0.0000 0.0205 -0.0008 2. (1.97724) BD ( 1)Al 1 -Cl 5 ( 17.38%) 0.4169*Al 1 s( 29.83%)p 2.26( 67.49%)d 0.09( 2.68%) 0.0000 0.0002 -0.5461 0.0090 0.0000 0.0000 0.0000 0.0000 -0.6960 -0.0381 -0.0001 -0.4342 -0.0222 0.0000 0.0000 -0.1187 0.1046 0.0418 ( 82.62%) 0.9090*Cl 5 s( 27.86%)p 2.58( 71.95%)d 0.01( 0.19%) 0.0000 0.0000 -0.5279 0.0004 0.0000 0.0000 0.0000 0.0000 0.7357 -0.0237 0.0000 0.4213 -0.0100 0.0000 0.0000 -0.0326 0.0279 0.0057 3. (1.96759) BD ( 1)Al 1 -Cl 6 ( 11.91%) 0.3452*Al 1 s( 20.11%)p 3.81( 76.55%)d 0.17( 3.34%) 0.0000 -0.0011 0.4482 0.0145 0.0003 0.6890 0.0457 0.0000 0.0000 0.0000 0.0003 -0.5371 -0.0122 0.0000 -0.1522 0.0000 0.0836 0.0572 ( 88.09%) 0.9385*Cl 6 s( 21.26%)p 3.70( 78.60%)d 0.01( 0.14%) 0.0000 -0.0002 0.4610 0.0063 0.0000 -0.5237 0.0057 0.0000 0.0000 0.0000 0.0000 0.7153 -0.0005 0.0000 -0.0317 0.0000 0.0205 -0.0008 4. (1.97724) BD ( 1)Al 1 -Cl 7 ( 17.38%) 0.4169*Al 1 s( 29.83%)p 2.26( 67.49%)d 0.09( 2.68%) 0.0000 -0.0002 0.5461 -0.0090 0.0000 0.0000 0.0000 0.0000 -0.6960 -0.0381 0.0001 0.4342 0.0222 0.0000 0.0000 -0.1187 -0.1046 -0.0418 ( 82.62%) 0.9090*Cl 7 s( 27.86%)p 2.58( 71.95%)d 0.01( 0.19%) 0.0000 0.0000 0.5279 -0.0004 0.0000 0.0000 0.0000 0.0000 0.7357 -0.0237 0.0000 -0.4213 0.0100 0.0000 0.0000 -0.0326 -0.0279 -0.0057 5. (1.96863) BD ( 1)Al 2 -Br 3 ( 21.17%) 0.4601*Al 2 s( 29.74%)p 2.27( 67.54%)d 0.09( 2.72%) 0.0000 0.0001 -0.5453 0.0043 0.0000 0.0000 0.0000 0.0000 -0.6940 -0.0575 0.0000 0.4353 0.0315 0.0000 0.0000 0.1229 0.1034 0.0370 ( 78.83%) 0.8878*Br 3 s( 22.51%)p 3.44( 77.49%) -0.4745 0.0033 0.0000 0.0000 0.7665 0.0229 -0.4321 -0.0109 6. (1.96848) BD ( 1)Al 2 -Cl 4 ( 12.20%) 0.3493*Al 2 s( 20.19%)p 3.79( 76.58%)d 0.16( 3.23%) 0.0000 0.0009 -0.4492 -0.0125 0.0002 0.6890 0.0463 0.0000 0.0000 0.0000 0.0002 -0.5372 -0.0188 0.0000 0.1520 0.0000 -0.0855 -0.0434 ( 87.80%) 0.9370*Cl 4 s( 24.22%)p 3.12( 75.61%)d 0.01( 0.17%) 0.0000 0.0002 -0.4919 -0.0136 0.0000 -0.5200 0.0029 0.0000 0.0000 0.0000 0.0000 0.6969 0.0024 0.0000 0.0348 0.0000 -0.0227 -0.0016 7. (1.96848) BD ( 1)Al 2 -Cl 6 ( 12.20%) 0.3493*Al 2 s( 20.19%)p 3.79( 76.58%)d 0.16( 3.23%) 0.0000 0.0009 -0.4492 -0.0125 -0.0002 -0.6890 -0.0463 0.0000 0.0000 0.0000 0.0002 -0.5372 -0.0188 0.0000 -0.1520 0.0000 -0.0855 -0.0434 ( 87.80%) 0.9370*Cl 6 s( 24.22%)p 3.12( 75.61%)d 0.01( 0.17%) 0.0000 0.0002 -0.4919 -0.0136 0.0000 0.5200 -0.0029 0.0000 0.0000 0.0000 0.0000 0.6969 0.0024 0.0000 -0.0348 0.0000 -0.0227 -0.0016 8. (1.96863) BD ( 1)Al 2 -Br 8 ( 21.17%) 0.4601*Al 2 s( 29.74%)p 2.27( 67.54%)d 0.09( 2.72%) 0.0000 -0.0001 0.5453 -0.0043 0.0000 0.0000 0.0000 0.0000 -0.6940 -0.0575 0.0000 -0.4353 -0.0315 0.0000 0.0000 0.1229 -0.1034 -0.0370 ( 78.83%) 0.8878*Br 8 s( 22.51%)p 3.44( 77.49%) 0.4745 -0.0033 0.0000 0.0000 0.7665 0.0229 0.4321 0.0109 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. (1.99933) CR ( 2)Al 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0002 0.0001 11. (1.99991) CR ( 3)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 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 12. (1.99996) CR ( 4)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 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 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (2.00000) CR ( 1)Al 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99953) CR ( 2)Al 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0009 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 16. (1.99992) CR ( 3)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 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 17. (1.99996) CR ( 4)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99994) CR ( 5)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (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 20. (1.99979) CR ( 2)Cl 4 s(100.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99999) CR ( 4)Cl 4 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 23. (1.99994) 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 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (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 25. (1.99977) CR ( 2)Cl 5 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99999) CR ( 3)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.99995) CR ( 4)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. (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 29. (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 30. (1.99979) CR ( 2)Cl 6 s(100.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. (1.99997) CR ( 3)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. (1.99999) 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 33. (1.99994) CR ( 5)Cl 6 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 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. (2.00000) CR ( 1)Cl 7 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. (1.99977) CR ( 2)Cl 7 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. (1.99999) CR ( 3)Cl 7 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 37. (1.99995) CR ( 4)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. (1.99997) CR ( 5)Cl 7 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. (1.97732) LP ( 1)Br 3 s( 77.47%)p 0.29( 22.53%) 0.8802 0.0016 0.0000 0.0000 0.4196 0.0024 -0.2220 -0.0012 40. (1.92510) LP ( 2)Br 3 s( 0.01%)p99.99( 99.99%) 0.0112 0.0003 0.0000 0.0000 -0.4858 0.0044 -0.8740 0.0074 41. (1.91633) LP ( 3)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9999 -0.0108 0.0000 0.0000 0.0000 0.0000 42. (1.98228) LP ( 1)Cl 4 s( 54.55%)p 0.83( 45.42%)d 0.00( 0.03%) 0.0000 -0.0002 0.7385 -0.0121 -0.0001 -0.6737 0.0042 0.0000 0.0000 0.0000 0.0000 0.0178 0.0002 0.0000 0.0017 0.0000 -0.0154 0.0091 43. (1.95254) LP ( 2)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 -0.0001 0.9997 0.0047 0.0000 0.0000 0.0000 0.0239 0.0000 -0.0007 0.0000 0.0000 44. (1.98544) LP ( 1)Cl 5 s( 72.09%)p 0.39( 27.89%)d 0.00( 0.02%) 0.0000 -0.0003 0.8491 0.0005 0.0000 0.0000 0.0000 0.0001 0.4673 -0.0073 0.0001 0.2460 -0.0035 0.0000 0.0000 -0.0092 0.0084 0.0018 45. (1.93370) LP ( 2)Cl 5 s( 0.03%)p99.99( 99.91%)d 2.47( 0.06%) 0.0000 0.0000 0.0159 -0.0004 0.0000 0.0000 0.0000 0.0000 -0.4881 -0.0052 0.0000 0.8722 0.0097 0.0000 0.0000 -0.0122 -0.0106 -0.0190 46. (1.92657) LP ( 3)Cl 5 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0117 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0218 -0.0124 0.0000 0.0000 0.0000 47. (1.98228) LP ( 1)Cl 6 s( 54.55%)p 0.83( 45.42%)d 0.00( 0.03%) 0.0000 -0.0002 0.7385 -0.0121 0.0001 0.6737 -0.0042 0.0000 0.0000 0.0000 0.0000 0.0178 0.0002 0.0000 -0.0017 0.0000 -0.0154 0.0091 48. (1.95254) 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 0.0000 0.0000 0.0000 -0.0001 0.9997 0.0047 0.0000 0.0000 0.0000 -0.0239 0.0000 -0.0007 0.0000 0.0000 49. (1.98544) LP ( 1)Cl 7 s( 72.09%)p 0.39( 27.89%)d 0.00( 0.02%) 0.0000 -0.0003 0.8491 0.0005 0.0000 0.0000 0.0000 -0.0001 -0.4673 0.0073 0.0001 0.2460 -0.0035 0.0000 0.0000 0.0092 0.0084 0.0018 50. (1.93370) LP ( 2)Cl 7 s( 0.03%)p99.99( 99.91%)d 2.47( 0.06%) 0.0000 0.0000 0.0159 -0.0004 0.0000 0.0000 0.0000 0.0000 0.4881 0.0052 0.0000 0.8722 0.0097 0.0000 0.0000 0.0122 -0.0106 -0.0190 51. (1.92657) LP ( 3)Cl 7 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0117 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0218 -0.0124 0.0000 0.0000 0.0000 52. (1.97732) LP ( 1)Br 8 s( 77.47%)p 0.29( 22.53%) 0.8802 0.0016 0.0000 0.0000 -0.4196 -0.0024 -0.2220 -0.0012 53. (1.92510) LP ( 2)Br 8 s( 0.01%)p99.99( 99.99%) 0.0112 0.0003 0.0000 0.0000 0.4858 -0.0044 -0.8740 0.0074 54. (1.91633) LP ( 3)Br 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9999 -0.0108 0.0000 0.0000 0.0000 0.0000 55. (0.02485) RY*( 1)Al 1 s( 0.11%)p99.99( 14.23%)d99.99( 85.66%) 0.0000 0.0000 0.0291 0.0149 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2047 -0.3169 0.0000 0.0000 0.0000 0.6832 0.6244 56. (0.02180) RY*( 2)Al 1 s( 0.00%)p 1.00( 17.15%)d 4.83( 82.85%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.2242 -0.3482 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9102 0.0000 0.0000 0.0000 57. (0.01787) RY*( 3)Al 1 s( 0.00%)p 1.00( 23.47%)d 3.26( 76.53%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1740 0.4521 0.0000 0.0000 0.0000 0.0000 0.0000 0.8748 0.0000 0.0000 58. (0.00891) RY*( 4)Al 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 59. (0.00355) RY*( 5)Al 1 s( 0.00%)p 1.00( 79.35%)d 0.26( 20.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0287 0.8903 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4544 0.0000 0.0000 60. (0.00320) RY*( 6)Al 1 s( 0.24%)p99.99( 36.10%)d99.99( 63.66%) 0.0000 0.0000 -0.0266 0.0410 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0160 0.6006 0.0000 0.0000 0.0000 -0.3648 0.7096 61. (0.00209) RY*( 7)Al 1 s( 0.00%)p 1.00( 87.49%)d 0.14( 12.51%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0161 0.9352 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3537 0.0000 0.0000 0.0000 62. (0.00161) RY*( 8)Al 1 s( 12.16%)p 3.97( 48.33%)d 3.25( 39.52%) 0.0000 0.0000 -0.0160 0.3483 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0469 -0.6936 0.0000 0.0000 0.0000 -0.5655 0.2746 63. (0.00047) RY*( 9)Al 1 s( 87.62%)p 0.07( 5.81%)d 0.08( 6.57%) 0.0000 0.0000 0.0033 0.9361 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0400 0.2376 0.0000 0.0000 0.0000 0.2109 -0.1458 64. (0.02703) RY*( 1)Al 2 s( 0.21%)p99.99( 27.22%)d99.99( 72.57%) 0.0000 0.0000 0.0346 0.0298 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1957 0.4837 0.0000 0.0000 0.0000 0.6693 0.5270 65. (0.02409) RY*( 2)Al 2 s( 0.00%)p 1.00( 47.07%)d 1.12( 52.93%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1837 -0.6611 0.0000 0.0000 0.0000 0.0000 0.0000 0.7275 0.0000 0.0000 66. (0.02377) RY*( 3)Al 2 s( 0.00%)p 1.00( 22.60%)d 3.42( 77.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2223 0.4203 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8797 0.0000 0.0000 0.0000 67. (0.00860) RY*( 4)Al 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 68. (0.00597) RY*( 5)Al 2 s( 0.00%)p 1.00( 55.95%)d 0.79( 44.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0557 0.7459 0.0000 0.0000 0.0000 0.0000 0.0000 0.6637 0.0000 0.0000 69. (0.00465) RY*( 6)Al 2 s( 15.89%)p 2.04( 32.45%)d 3.25( 51.67%) 0.0000 0.0000 0.0109 0.3984 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0014 0.5696 0.0000 0.0000 0.0000 0.1268 -0.7075 70. (0.00267) RY*( 7)Al 2 s( 10.10%)p 2.31( 23.32%)d 6.59( 66.58%) 0.0000 0.0000 -0.0183 0.3173 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0649 0.4785 0.0000 0.0000 0.0000 -0.6869 0.4404 71. (0.00229) RY*( 8)Al 2 s( 0.00%)p 1.00( 82.02%)d 0.22( 17.98%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0328 0.9050 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4241 0.0000 0.0000 0.0000 72. (0.00086) RY*( 9)Al 2 s( 73.94%)p 0.29( 21.13%)d 0.07( 4.94%) 0.0000 0.0000 -0.0071 0.8598 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0365 -0.4582 0.0000 0.0000 0.0000 0.1680 0.1454 73. (0.00009) RY*( 1)Br 3 s( 0.00%)p 1.00(100.00%) 74. (0.00009) RY*( 2)Br 3 s( 46.41%)p 1.15( 53.59%) 75. (0.00006) RY*( 3)Br 3 s( 0.03%)p99.99( 99.97%) 76. (0.00002) RY*( 4)Br 3 s( 53.57%)p 0.87( 46.43%) 77. (0.00069) RY*( 1)Cl 4 s( 64.71%)p 0.50( 32.67%)d 0.04( 2.61%) 0.0000 0.0000 -0.0007 0.8044 0.0000 -0.0163 0.4794 0.0000 0.0000 0.0000 0.0000 0.0053 -0.3108 0.0000 0.0042 0.0000 0.1137 -0.1148 78. (0.00041) RY*( 2)Cl 4 s( 0.11%)p63.29( 7.06%)d99.99( 92.83%) 0.0000 0.0000 -0.0004 0.0334 0.0000 0.0236 0.2646 0.0000 0.0000 0.0000 0.0000 0.0019 0.0006 0.0000 -0.0156 0.0000 -0.5417 0.7966 79. (0.00031) RY*( 3)Cl 4 s( 0.00%)p 1.00( 8.21%)d11.19( 91.79%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0049 -0.2864 0.0000 0.0000 0.0000 -0.1201 0.0000 0.9505 0.0000 0.0000 80. (0.00021) RY*( 4)Cl 4 s( 9.79%)p 3.15( 30.82%)d 6.07( 59.39%) 0.0000 0.0000 -0.0025 0.3129 0.0000 -0.0108 -0.1965 0.0000 0.0000 0.0000 0.0000 -0.0318 0.5182 0.0000 0.7021 0.0000 0.2283 0.2211 81. (0.00017) RY*( 5)Cl 4 s( 0.00%)p 1.00( 5.06%)d18.75( 94.94%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0238 0.2238 0.0000 0.0000 0.0000 0.9560 0.0000 0.1884 0.0000 0.0000 82. (0.00015) RY*( 6)Cl 4 s( 4.00%)p15.46( 61.83%)d 8.54( 34.17%) 0.0000 0.0000 0.0012 0.2000 0.0000 -0.0025 0.1537 0.0000 0.0000 0.0000 0.0000 0.0273 0.7706 0.0000 -0.5772 0.0000 -0.0262 -0.0891 83. (0.00011) RY*( 7)Cl 4 s( 0.00%)p 1.00( 86.79%)d 0.15( 13.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0022 0.9316 0.0000 0.0000 0.0000 -0.2667 0.0000 0.2470 0.0000 0.0000 84. (0.00007) RY*( 8)Cl 4 s( 5.52%)p 5.56( 30.70%)d11.55( 63.78%) 85. (0.00003) RY*( 9)Cl 4 s( 15.84%)p 2.35( 37.30%)d 2.96( 46.86%) 86. (0.00022) RY*( 1)Cl 5 s( 63.00%)p 0.31( 19.82%)d 0.27( 17.18%) 0.0000 0.0000 0.0002 0.7937 0.0000 0.0000 0.0000 0.0000 -0.0090 -0.0938 0.0000 0.0105 -0.4349 0.0000 0.0000 0.3228 0.1740 0.1933 87. (0.00015) RY*( 2)Cl 5 s( 1.47%)p14.00( 20.56%)d53.07( 77.97%) 0.0000 0.0000 -0.0045 0.1211 0.0000 0.0000 0.0000 0.0000 0.0207 0.1361 0.0000 -0.0055 -0.4321 0.0000 0.0000 -0.1389 -0.6263 -0.6068 88. (0.00013) RY*( 3)Cl 5 s( 0.35%)p99.99( 56.04%)d99.99( 43.61%) 0.0000 0.0000 -0.0124 0.0575 0.0000 0.0000 0.0000 0.0000 0.0366 0.6797 0.0000 0.0285 0.3102 0.0000 0.0000 0.5588 -0.3200 0.1465 89. (0.00009) RY*( 4)Cl 5 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 90. (0.00008) RY*( 5)Cl 5 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 91. (0.00004) RY*( 6)Cl 5 s( 5.56%)p12.57( 69.83%)d 4.43( 24.61%) 92. (0.00001) RY*( 7)Cl 5 s( 28.87%)p 0.97( 28.08%)d 1.49( 43.05%) 93. (0.00001) RY*( 8)Cl 5 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 94. (0.00000) RY*( 9)Cl 5 s( 0.77%)p 7.64( 5.91%)d99.99( 93.32%) 95. (0.00069) RY*( 1)Cl 6 s( 64.71%)p 0.50( 32.67%)d 0.04( 2.61%) 0.0000 0.0000 -0.0007 0.8044 0.0000 0.0163 -0.4794 0.0000 0.0000 0.0000 0.0000 0.0053 -0.3108 0.0000 -0.0042 0.0000 0.1137 -0.1148 96. (0.00041) RY*( 2)Cl 6 s( 0.11%)p63.29( 7.06%)d99.99( 92.83%) 0.0000 0.0000 -0.0004 0.0334 0.0000 -0.0236 -0.2646 0.0000 0.0000 0.0000 0.0000 0.0019 0.0006 0.0000 0.0156 0.0000 -0.5417 0.7966 97. (0.00031) RY*( 3)Cl 6 s( 0.00%)p 1.00( 8.21%)d11.19( 91.79%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0049 -0.2864 0.0000 0.0000 0.0000 0.1201 0.0000 0.9505 0.0000 0.0000 98. (0.00021) RY*( 4)Cl 6 s( 9.79%)p 3.15( 30.82%)d 6.07( 59.39%) 0.0000 0.0000 -0.0025 0.3129 0.0000 0.0108 0.1965 0.0000 0.0000 0.0000 0.0000 -0.0318 0.5182 0.0000 -0.7021 0.0000 0.2283 0.2211 99. (0.00017) RY*( 5)Cl 6 s( 0.00%)p 1.00( 5.06%)d18.75( 94.94%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0238 -0.2238 0.0000 0.0000 0.0000 0.9560 0.0000 -0.1884 0.0000 0.0000 100. (0.00015) RY*( 6)Cl 6 s( 4.00%)p15.46( 61.83%)d 8.54( 34.17%) 0.0000 0.0000 0.0012 0.2000 0.0000 0.0025 -0.1537 0.0000 0.0000 0.0000 0.0000 0.0273 0.7706 0.0000 0.5772 0.0000 -0.0262 -0.0891 101. (0.00011) RY*( 7)Cl 6 s( 0.00%)p 1.00( 86.79%)d 0.15( 13.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0022 0.9316 0.0000 0.0000 0.0000 0.2667 0.0000 0.2470 0.0000 0.0000 102. (0.00007) RY*( 8)Cl 6 s( 5.52%)p 5.56( 30.70%)d11.55( 63.78%) 103. (0.00003) RY*( 9)Cl 6 s( 15.84%)p 2.35( 37.30%)d 2.96( 46.86%) 104. (0.00022) RY*( 1)Cl 7 s( 63.00%)p 0.31( 19.82%)d 0.27( 17.18%) 0.0000 0.0000 0.0002 0.7937 0.0000 0.0000 0.0000 0.0000 0.0090 0.0938 0.0000 0.0105 -0.4349 0.0000 0.0000 -0.3228 0.1740 0.1933 105. (0.00015) RY*( 2)Cl 7 s( 1.47%)p14.00( 20.56%)d53.07( 77.97%) 0.0000 0.0000 -0.0045 0.1211 0.0000 0.0000 0.0000 0.0000 -0.0207 -0.1361 0.0000 -0.0055 -0.4321 0.0000 0.0000 0.1389 -0.6263 -0.6068 106. (0.00013) RY*( 3)Cl 7 s( 0.35%)p99.99( 56.04%)d99.99( 43.61%) 0.0000 0.0000 -0.0124 0.0575 0.0000 0.0000 0.0000 0.0000 -0.0366 -0.6797 0.0000 0.0285 0.3102 0.0000 0.0000 -0.5588 -0.3200 0.1465 107. (0.00009) RY*( 4)Cl 7 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 108. (0.00008) RY*( 5)Cl 7 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 109. (0.00004) RY*( 6)Cl 7 s( 5.56%)p12.57( 69.83%)d 4.43( 24.61%) 110. (0.00001) RY*( 7)Cl 7 s( 28.87%)p 0.97( 28.08%)d 1.49( 43.05%) 111. (0.00001) RY*( 8)Cl 7 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 112. (0.00000) RY*( 9)Cl 7 s( 0.77%)p 7.64( 5.91%)d99.99( 93.32%) 113. (0.00009) RY*( 1)Br 8 s( 0.00%)p 1.00(100.00%) 114. (0.00009) RY*( 2)Br 8 s( 46.41%)p 1.15( 53.59%) 115. (0.00006) RY*( 3)Br 8 s( 0.03%)p99.99( 99.97%) 116. (0.00002) RY*( 4)Br 8 s( 53.57%)p 0.87( 46.43%) 117. (0.12375) BD*( 1)Al 1 -Cl 4 ( 88.09%) 0.9385*Al 1 s( 20.11%)p 3.81( 76.55%)d 0.17( 3.34%) 0.0000 -0.0011 0.4482 0.0145 -0.0003 -0.6890 -0.0457 0.0000 0.0000 0.0000 0.0003 -0.5371 -0.0122 0.0000 0.1522 0.0000 0.0836 0.0572 ( 11.91%) -0.3452*Cl 4 s( 21.26%)p 3.70( 78.60%)d 0.01( 0.14%) 0.0000 -0.0002 0.4610 0.0063 0.0000 0.5237 -0.0057 0.0000 0.0000 0.0000 0.0000 0.7153 -0.0005 0.0000 0.0317 0.0000 0.0205 -0.0008 118. (0.07090) BD*( 1)Al 1 -Cl 5 ( 82.62%) 0.9090*Al 1 s( 29.83%)p 2.26( 67.49%)d 0.09( 2.68%) 0.0000 0.0002 -0.5461 0.0090 0.0000 0.0000 0.0000 0.0000 -0.6960 -0.0381 -0.0001 -0.4342 -0.0222 0.0000 0.0000 -0.1187 0.1046 0.0418 ( 17.38%) -0.4169*Cl 5 s( 27.86%)p 2.58( 71.95%)d 0.01( 0.19%) 0.0000 0.0000 -0.5279 0.0004 0.0000 0.0000 0.0000 0.0000 0.7357 -0.0237 0.0000 0.4213 -0.0100 0.0000 0.0000 -0.0326 0.0279 0.0057 119. (0.12375) BD*( 1)Al 1 -Cl 6 ( 88.09%) 0.9385*Al 1 s( 20.11%)p 3.81( 76.55%)d 0.17( 3.34%) 0.0000 -0.0011 0.4482 0.0145 0.0003 0.6890 0.0457 0.0000 0.0000 0.0000 0.0003 -0.5371 -0.0122 0.0000 -0.1522 0.0000 0.0836 0.0572 ( 11.91%) -0.3452*Cl 6 s( 21.26%)p 3.70( 78.60%)d 0.01( 0.14%) 0.0000 -0.0002 0.4610 0.0063 0.0000 -0.5237 0.0057 0.0000 0.0000 0.0000 0.0000 0.7153 -0.0005 0.0000 -0.0317 0.0000 0.0205 -0.0008 120. (0.07090) BD*( 1)Al 1 -Cl 7 ( 82.62%) 0.9090*Al 1 s( 29.83%)p 2.26( 67.49%)d 0.09( 2.68%) 0.0000 -0.0002 0.5461 -0.0090 0.0000 0.0000 0.0000 0.0000 -0.6960 -0.0381 0.0001 0.4342 0.0222 0.0000 0.0000 -0.1187 -0.1046 -0.0418 ( 17.38%) -0.4169*Cl 7 s( 27.86%)p 2.58( 71.95%)d 0.01( 0.19%) 0.0000 0.0000 0.5279 -0.0004 0.0000 0.0000 0.0000 0.0000 0.7357 -0.0237 0.0000 -0.4213 0.0100 0.0000 0.0000 -0.0326 -0.0279 -0.0057 121. (0.08312) BD*( 1)Al 2 -Br 3 ( 78.83%) 0.8878*Al 2 s( 29.74%)p 2.27( 67.54%)d 0.09( 2.72%) 0.0000 0.0001 -0.5453 0.0043 0.0000 0.0000 0.0000 0.0000 -0.6940 -0.0575 0.0000 0.4353 0.0315 0.0000 0.0000 0.1229 0.1034 0.0370 ( 21.17%) -0.4601*Br 3 s( 22.51%)p 3.44( 77.49%) -0.4745 0.0033 0.0000 0.0000 0.7665 0.0229 -0.4321 -0.0109 122. (0.14711) BD*( 1)Al 2 -Cl 4 ( 87.80%) 0.9370*Al 2 s( 20.19%)p 3.79( 76.58%)d 0.16( 3.23%) 0.0000 0.0009 -0.4492 -0.0125 0.0002 0.6890 0.0463 0.0000 0.0000 0.0000 0.0002 -0.5372 -0.0188 0.0000 0.1520 0.0000 -0.0855 -0.0434 ( 12.20%) -0.3493*Cl 4 s( 24.22%)p 3.12( 75.61%)d 0.01( 0.17%) 0.0000 0.0002 -0.4919 -0.0136 0.0000 -0.5200 0.0029 0.0000 0.0000 0.0000 0.0000 0.6969 0.0024 0.0000 0.0348 0.0000 -0.0227 -0.0016 123. (0.14711) BD*( 1)Al 2 -Cl 6 ( 87.80%) 0.9370*Al 2 s( 20.19%)p 3.79( 76.58%)d 0.16( 3.23%) 0.0000 0.0009 -0.4492 -0.0125 -0.0002 -0.6890 -0.0463 0.0000 0.0000 0.0000 0.0002 -0.5372 -0.0188 0.0000 -0.1520 0.0000 -0.0855 -0.0434 ( 12.20%) -0.3493*Cl 6 s( 24.22%)p 3.12( 75.61%)d 0.01( 0.17%) 0.0000 0.0002 -0.4919 -0.0136 0.0000 0.5200 -0.0029 0.0000 0.0000 0.0000 0.0000 0.6969 0.0024 0.0000 -0.0348 0.0000 -0.0227 -0.0016 124. (0.08312) BD*( 1)Al 2 -Br 8 ( 78.83%) 0.8878*Al 2 s( 29.74%)p 2.27( 67.54%)d 0.09( 2.72%) 0.0000 -0.0001 0.5453 -0.0043 0.0000 0.0000 0.0000 0.0000 -0.6940 -0.0575 0.0000 -0.4353 -0.0315 0.0000 0.0000 0.1229 -0.1034 -0.0370 ( 21.17%) -0.4601*Br 8 s( 22.51%)p 3.44( 77.49%) 0.4745 -0.0033 0.0000 0.0000 0.7665 0.0229 0.4321 0.0109 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 4 134.9 180.0 126.8 180.0 8.1 35.9 0.0 9.2 2. BD ( 1)Al 1 -Cl 5 60.9 90.0 58.1 90.0 2.7 -- -- -- 3. BD ( 1)Al 1 -Cl 6 134.9 0.0 126.8 0.0 8.1 35.9 180.0 9.2 4. BD ( 1)Al 1 -Cl 7 60.9 270.0 58.1 270.0 2.7 -- -- -- 5. BD ( 1)Al 2 -Br 3 119.2 90.0 121.9 90.0 2.6 -- -- -- 6. BD ( 1)Al 2 -Cl 4 45.0 180.0 52.9 180.0 7.9 143.5 0.0 8.5 7. BD ( 1)Al 2 -Cl 6 45.0 0.0 52.9 0.0 7.9 143.5 180.0 8.5 8. BD ( 1)Al 2 -Br 8 119.2 270.0 121.9 270.0 2.6 -- -- -- 40. LP ( 2)Br 3 -- -- 150.9 270.0 -- -- -- -- 41. LP ( 3)Br 3 -- -- 90.0 0.0 -- -- -- -- 42. LP ( 1)Cl 4 -- -- 88.5 180.0 -- -- -- -- 43. LP ( 2)Cl 4 -- -- 90.0 90.0 -- -- -- -- 44. LP ( 1)Cl 5 -- -- 62.2 90.0 -- -- -- -- 45. LP ( 2)Cl 5 -- -- 29.2 270.0 -- -- -- -- 46. LP ( 3)Cl 5 -- -- 90.0 0.0 -- -- -- -- 47. LP ( 1)Cl 6 -- -- 88.5 0.0 -- -- -- -- 48. LP ( 2)Cl 6 -- -- 90.0 90.0 -- -- -- -- 49. LP ( 1)Cl 7 -- -- 62.2 270.0 -- -- -- -- 50. LP ( 2)Cl 7 -- -- 29.2 90.0 -- -- -- -- 51. LP ( 3)Cl 7 -- -- 90.0 0.0 -- -- -- -- 53. LP ( 2)Br 8 -- -- 150.9 90.0 -- -- -- -- 54. LP ( 3)Br 8 -- -- 90.0 0.0 -- -- -- -- 117. BD*( 1)Al 1 -Cl 4 134.9 180.0 126.8 180.0 8.1 35.9 0.0 9.2 119. BD*( 1)Al 1 -Cl 6 134.9 0.0 126.8 0.0 8.1 35.9 180.0 9.2 122. BD*( 1)Al 2 -Cl 4 45.0 180.0 52.9 180.0 7.9 143.5 0.0 8.5 123. BD*( 1)Al 2 -Cl 6 45.0 0.0 52.9 0.0 7.9 143.5 180.0 8.5 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Al 1 -Cl 4 / 64. RY*( 1)Al 2 0.66 1.10 0.024 1. BD ( 1)Al 1 -Cl 4 / 69. RY*( 6)Al 2 0.76 0.99 0.025 1. BD ( 1)Al 1 -Cl 4 / 71. RY*( 8)Al 2 0.56 0.88 0.020 1. BD ( 1)Al 1 -Cl 4 /118. BD*( 1)Al 1 -Cl 5 1.11 0.78 0.026 1. BD ( 1)Al 1 -Cl 4 /119. BD*( 1)Al 1 -Cl 6 2.70 0.69 0.040 1. BD ( 1)Al 1 -Cl 4 /120. BD*( 1)Al 1 -Cl 7 1.11 0.78 0.026 1. BD ( 1)Al 1 -Cl 4 /121. BD*( 1)Al 2 -Br 3 0.69 0.75 0.021 1. BD ( 1)Al 1 -Cl 4 /122. BD*( 1)Al 2 -Cl 4 0.90 0.68 0.023 1. BD ( 1)Al 1 -Cl 4 /123. BD*( 1)Al 2 -Cl 6 2.55 0.68 0.038 1. BD ( 1)Al 1 -Cl 4 /124. BD*( 1)Al 2 -Br 8 0.69 0.75 0.021 2. BD ( 1)Al 1 -Cl 5 / 57. RY*( 3)Al 1 0.72 1.15 0.026 2. BD ( 1)Al 1 -Cl 5 /117. BD*( 1)Al 1 -Cl 4 1.77 0.75 0.033 2. BD ( 1)Al 1 -Cl 5 /119. BD*( 1)Al 1 -Cl 6 1.77 0.75 0.033 2. BD ( 1)Al 1 -Cl 5 /120. BD*( 1)Al 1 -Cl 7 0.78 0.83 0.023 3. BD ( 1)Al 1 -Cl 6 / 64. RY*( 1)Al 2 0.66 1.10 0.024 3. BD ( 1)Al 1 -Cl 6 / 69. RY*( 6)Al 2 0.76 0.99 0.025 3. BD ( 1)Al 1 -Cl 6 / 71. RY*( 8)Al 2 0.56 0.88 0.020 3. BD ( 1)Al 1 -Cl 6 /117. BD*( 1)Al 1 -Cl 4 2.70 0.69 0.040 3. BD ( 1)Al 1 -Cl 6 /118. BD*( 1)Al 1 -Cl 5 1.11 0.78 0.026 3. BD ( 1)Al 1 -Cl 6 /120. BD*( 1)Al 1 -Cl 7 1.11 0.78 0.026 3. BD ( 1)Al 1 -Cl 6 /121. BD*( 1)Al 2 -Br 3 0.69 0.75 0.021 3. BD ( 1)Al 1 -Cl 6 /122. BD*( 1)Al 2 -Cl 4 2.55 0.68 0.038 3. BD ( 1)Al 1 -Cl 6 /123. BD*( 1)Al 2 -Cl 6 0.90 0.68 0.023 3. BD ( 1)Al 1 -Cl 6 /124. BD*( 1)Al 2 -Br 8 0.69 0.75 0.021 4. BD ( 1)Al 1 -Cl 7 / 57. RY*( 3)Al 1 0.72 1.15 0.026 4. BD ( 1)Al 1 -Cl 7 /117. BD*( 1)Al 1 -Cl 4 1.77 0.75 0.033 4. BD ( 1)Al 1 -Cl 7 /118. BD*( 1)Al 1 -Cl 5 0.78 0.83 0.023 4. BD ( 1)Al 1 -Cl 7 /119. BD*( 1)Al 1 -Cl 6 1.77 0.75 0.033 5. BD ( 1)Al 2 -Br 3 /122. BD*( 1)Al 2 -Cl 4 2.73 0.58 0.036 5. BD ( 1)Al 2 -Br 3 /123. BD*( 1)Al 2 -Cl 6 2.73 0.58 0.036 5. BD ( 1)Al 2 -Br 3 /124. BD*( 1)Al 2 -Br 8 1.92 0.65 0.032 6. BD ( 1)Al 2 -Cl 4 / 60. RY*( 6)Al 1 0.51 1.03 0.021 6. BD ( 1)Al 2 -Cl 4 / 61. RY*( 7)Al 1 0.56 0.88 0.020 6. BD ( 1)Al 2 -Cl 4 / 66. RY*( 3)Al 2 0.61 1.14 0.024 6. BD ( 1)Al 2 -Cl 4 /117. BD*( 1)Al 1 -Cl 4 0.84 0.72 0.023 6. BD ( 1)Al 2 -Cl 4 /118. BD*( 1)Al 1 -Cl 5 0.61 0.80 0.020 6. BD ( 1)Al 2 -Cl 4 /119. BD*( 1)Al 1 -Cl 6 2.00 0.72 0.035 6. BD ( 1)Al 2 -Cl 4 /120. BD*( 1)Al 1 -Cl 7 0.61 0.80 0.020 6. BD ( 1)Al 2 -Cl 4 /121. BD*( 1)Al 2 -Br 3 1.14 0.77 0.027 6. BD ( 1)Al 2 -Cl 4 /123. BD*( 1)Al 2 -Cl 6 3.09 0.70 0.043 6. BD ( 1)Al 2 -Cl 4 /124. BD*( 1)Al 2 -Br 8 1.14 0.77 0.027 7. BD ( 1)Al 2 -Cl 6 / 60. RY*( 6)Al 1 0.51 1.03 0.021 7. BD ( 1)Al 2 -Cl 6 / 61. RY*( 7)Al 1 0.56 0.88 0.020 7. BD ( 1)Al 2 -Cl 6 / 66. RY*( 3)Al 2 0.61 1.14 0.024 7. BD ( 1)Al 2 -Cl 6 /117. BD*( 1)Al 1 -Cl 4 2.00 0.72 0.035 7. BD ( 1)Al 2 -Cl 6 /118. BD*( 1)Al 1 -Cl 5 0.61 0.80 0.020 7. BD ( 1)Al 2 -Cl 6 /119. BD*( 1)Al 1 -Cl 6 0.84 0.72 0.023 7. BD ( 1)Al 2 -Cl 6 /120. BD*( 1)Al 1 -Cl 7 0.61 0.80 0.020 7. BD ( 1)Al 2 -Cl 6 /121. BD*( 1)Al 2 -Br 3 1.14 0.77 0.027 7. BD ( 1)Al 2 -Cl 6 /122. BD*( 1)Al 2 -Cl 4 3.09 0.70 0.043 7. BD ( 1)Al 2 -Cl 6 /124. BD*( 1)Al 2 -Br 8 1.14 0.77 0.027 8. BD ( 1)Al 2 -Br 8 /121. BD*( 1)Al 2 -Br 3 1.92 0.65 0.032 8. BD ( 1)Al 2 -Br 8 /122. BD*( 1)Al 2 -Cl 4 2.73 0.58 0.036 8. BD ( 1)Al 2 -Br 8 /123. BD*( 1)Al 2 -Cl 6 2.73 0.58 0.036 10. CR ( 2)Al 1 /122. BD*( 1)Al 2 -Cl 4 1.08 4.79 0.067 10. CR ( 2)Al 1 /123. BD*( 1)Al 2 -Cl 6 1.08 4.79 0.067 15. CR ( 2)Al 2 /117. BD*( 1)Al 1 -Cl 4 0.80 4.81 0.057 15. CR ( 2)Al 2 /119. BD*( 1)Al 1 -Cl 6 0.80 4.81 0.057 20. CR ( 2)Cl 4 / 56. RY*( 2)Al 1 0.63 10.53 0.073 20. CR ( 2)Cl 4 / 64. RY*( 1)Al 2 0.60 10.56 0.072 20. CR ( 2)Cl 4 / 66. RY*( 3)Al 2 0.81 10.58 0.083 25. CR ( 2)Cl 5 / 55. RY*( 1)Al 1 0.55 10.20 0.067 25. CR ( 2)Cl 5 / 57. RY*( 3)Al 1 1.44 10.20 0.109 25. CR ( 2)Cl 5 / 59. RY*( 5)Al 1 0.62 10.01 0.071 30. CR ( 2)Cl 6 / 56. RY*( 2)Al 1 0.63 10.53 0.073 30. CR ( 2)Cl 6 / 64. RY*( 1)Al 2 0.60 10.56 0.072 30. CR ( 2)Cl 6 / 66. RY*( 3)Al 2 0.81 10.58 0.083 35. CR ( 2)Cl 7 / 55. RY*( 1)Al 1 0.55 10.20 0.067 35. CR ( 2)Cl 7 / 57. RY*( 3)Al 1 1.44 10.20 0.109 35. CR ( 2)Cl 7 / 59. RY*( 5)Al 1 0.62 10.01 0.071 39. LP ( 1)Br 3 / 64. RY*( 1)Al 2 0.67 1.06 0.024 39. LP ( 1)Br 3 / 65. RY*( 2)Al 2 3.07 1.09 0.052 39. LP ( 1)Br 3 / 68. RY*( 5)Al 2 0.78 0.93 0.024 39. LP ( 1)Br 3 / 74. RY*( 2)Br 3 1.29 10.96 0.107 39. LP ( 1)Br 3 / 76. RY*( 4)Br 3 1.29 9.88 0.101 39. LP ( 1)Br 3 /124. BD*( 1)Al 2 -Br 8 1.12 0.71 0.026 40. LP ( 2)Br 3 / 64. RY*( 1)Al 2 2.06 0.75 0.035 40. LP ( 2)Br 3 / 65. RY*( 2)Al 2 0.96 0.78 0.025 40. LP ( 2)Br 3 /114. RY*( 2)Br 8 0.89 10.65 0.089 40. LP ( 2)Br 3 /116. RY*( 4)Br 8 0.82 9.57 0.081 40. LP ( 2)Br 3 /122. BD*( 1)Al 2 -Cl 4 2.99 0.33 0.028 40. LP ( 2)Br 3 /123. BD*( 1)Al 2 -Cl 6 2.99 0.33 0.028 40. LP ( 2)Br 3 /124. BD*( 1)Al 2 -Br 8 7.18 0.40 0.048 41. LP ( 3)Br 3 / 66. RY*( 3)Al 2 0.95 0.77 0.025 41. LP ( 3)Br 3 / 67. RY*( 4)Al 2 1.47 0.73 0.030 41. LP ( 3)Br 3 /122. BD*( 1)Al 2 -Cl 4 5.97 0.33 0.040 41. LP ( 3)Br 3 /123. BD*( 1)Al 2 -Cl 6 5.97 0.33 0.040 42. LP ( 1)Cl 4 / 56. RY*( 2)Al 1 0.86 1.21 0.029 42. LP ( 1)Cl 4 / 64. RY*( 1)Al 2 0.64 1.25 0.025 42. LP ( 1)Cl 4 / 66. RY*( 3)Al 2 1.14 1.27 0.034 43. LP ( 2)Cl 4 / 65. RY*( 2)Al 2 1.28 0.87 0.030 43. LP ( 2)Cl 4 / 74. RY*( 2)Br 3 0.54 10.74 0.068 43. LP ( 2)Cl 4 / 76. RY*( 4)Br 3 0.51 9.66 0.064 43. LP ( 2)Cl 4 /114. RY*( 2)Br 8 0.54 10.74 0.068 43. LP ( 2)Cl 4 /116. RY*( 4)Br 8 0.51 9.66 0.064 43. LP ( 2)Cl 4 /118. BD*( 1)Al 1 -Cl 5 2.65 0.51 0.033 43. LP ( 2)Cl 4 /120. BD*( 1)Al 1 -Cl 7 2.65 0.51 0.033 43. LP ( 2)Cl 4 /121. BD*( 1)Al 2 -Br 3 3.38 0.49 0.036 43. LP ( 2)Cl 4 /124. BD*( 1)Al 2 -Br 8 3.38 0.49 0.036 44. LP ( 1)Cl 5 / 55. RY*( 1)Al 1 0.63 1.32 0.026 44. LP ( 1)Cl 5 / 57. RY*( 3)Al 1 1.48 1.33 0.039 44. LP ( 1)Cl 5 / 59. RY*( 5)Al 1 0.95 1.13 0.029 44. LP ( 1)Cl 5 /120. BD*( 1)Al 1 -Cl 7 1.07 1.01 0.030 45. LP ( 2)Cl 5 / 55. RY*( 1)Al 1 2.22 0.77 0.037 45. LP ( 2)Cl 5 / 57. RY*( 3)Al 1 0.61 0.77 0.020 45. LP ( 2)Cl 5 /117. BD*( 1)Al 1 -Cl 4 2.87 0.38 0.030 45. LP ( 2)Cl 5 /119. BD*( 1)Al 1 -Cl 6 2.87 0.38 0.030 45. LP ( 2)Cl 5 /120. BD*( 1)Al 1 -Cl 7 6.23 0.46 0.048 46. LP ( 3)Cl 5 / 56. RY*( 2)Al 1 1.28 0.75 0.028 46. LP ( 3)Cl 5 / 58. RY*( 4)Al 1 1.81 0.76 0.034 46. LP ( 3)Cl 5 /117. BD*( 1)Al 1 -Cl 4 6.18 0.38 0.044 46. LP ( 3)Cl 5 /119. BD*( 1)Al 1 -Cl 6 6.18 0.38 0.044 47. LP ( 1)Cl 6 / 56. RY*( 2)Al 1 0.86 1.21 0.029 47. LP ( 1)Cl 6 / 64. RY*( 1)Al 2 0.64 1.25 0.025 47. LP ( 1)Cl 6 / 66. RY*( 3)Al 2 1.14 1.27 0.034 48. LP ( 2)Cl 6 / 65. RY*( 2)Al 2 1.28 0.87 0.030 48. LP ( 2)Cl 6 / 74. RY*( 2)Br 3 0.54 10.74 0.068 48. LP ( 2)Cl 6 / 76. RY*( 4)Br 3 0.51 9.66 0.064 48. LP ( 2)Cl 6 /114. RY*( 2)Br 8 0.54 10.74 0.068 48. LP ( 2)Cl 6 /116. RY*( 4)Br 8 0.51 9.66 0.064 48. LP ( 2)Cl 6 /118. BD*( 1)Al 1 -Cl 5 2.65 0.51 0.033 48. LP ( 2)Cl 6 /120. BD*( 1)Al 1 -Cl 7 2.65 0.51 0.033 48. LP ( 2)Cl 6 /121. BD*( 1)Al 2 -Br 3 3.38 0.49 0.036 48. LP ( 2)Cl 6 /124. BD*( 1)Al 2 -Br 8 3.38 0.49 0.036 49. LP ( 1)Cl 7 / 55. RY*( 1)Al 1 0.63 1.32 0.026 49. LP ( 1)Cl 7 / 57. RY*( 3)Al 1 1.48 1.33 0.039 49. LP ( 1)Cl 7 / 59. RY*( 5)Al 1 0.95 1.13 0.029 49. LP ( 1)Cl 7 /118. BD*( 1)Al 1 -Cl 5 1.07 1.01 0.030 50. LP ( 2)Cl 7 / 55. RY*( 1)Al 1 2.22 0.77 0.037 50. LP ( 2)Cl 7 / 57. RY*( 3)Al 1 0.61 0.77 0.020 50. LP ( 2)Cl 7 /117. BD*( 1)Al 1 -Cl 4 2.87 0.38 0.030 50. LP ( 2)Cl 7 /118. BD*( 1)Al 1 -Cl 5 6.23 0.46 0.048 50. LP ( 2)Cl 7 /119. BD*( 1)Al 1 -Cl 6 2.87 0.38 0.030 51. LP ( 3)Cl 7 / 56. RY*( 2)Al 1 1.28 0.75 0.028 51. LP ( 3)Cl 7 / 58. RY*( 4)Al 1 1.81 0.76 0.034 51. LP ( 3)Cl 7 /117. BD*( 1)Al 1 -Cl 4 6.18 0.38 0.044 51. LP ( 3)Cl 7 /119. BD*( 1)Al 1 -Cl 6 6.18 0.38 0.044 52. LP ( 1)Br 8 / 64. RY*( 1)Al 2 0.67 1.06 0.024 52. LP ( 1)Br 8 / 65. RY*( 2)Al 2 3.07 1.09 0.052 52. LP ( 1)Br 8 / 68. RY*( 5)Al 2 0.78 0.93 0.024 52. LP ( 1)Br 8 /114. RY*( 2)Br 8 1.29 10.96 0.107 52. LP ( 1)Br 8 /116. RY*( 4)Br 8 1.29 9.88 0.101 52. LP ( 1)Br 8 /121. BD*( 1)Al 2 -Br 3 1.12 0.71 0.026 53. LP ( 2)Br 8 / 64. RY*( 1)Al 2 2.06 0.75 0.035 53. LP ( 2)Br 8 / 65. RY*( 2)Al 2 0.96 0.78 0.025 53. LP ( 2)Br 8 / 74. RY*( 2)Br 3 0.89 10.65 0.089 53. LP ( 2)Br 8 / 76. RY*( 4)Br 3 0.82 9.57 0.081 53. LP ( 2)Br 8 /121. BD*( 1)Al 2 -Br 3 7.18 0.40 0.048 53. LP ( 2)Br 8 /122. BD*( 1)Al 2 -Cl 4 2.99 0.33 0.028 53. LP ( 2)Br 8 /123. BD*( 1)Al 2 -Cl 6 2.99 0.33 0.028 54. LP ( 3)Br 8 / 66. RY*( 3)Al 2 0.95 0.77 0.025 54. LP ( 3)Br 8 / 67. RY*( 4)Al 2 1.47 0.73 0.030 54. LP ( 3)Br 8 /122. BD*( 1)Al 2 -Cl 4 5.97 0.33 0.040 54. LP ( 3)Br 8 /123. BD*( 1)Al 2 -Cl 6 5.97 0.33 0.040 117. BD*( 1)Al 1 -Cl 4 / 55. RY*( 1)Al 1 1.11 0.39 0.068 117. BD*( 1)Al 1 -Cl 4 / 56. RY*( 2)Al 1 2.87 0.37 0.108 117. BD*( 1)Al 1 -Cl 4 / 82. RY*( 6)Cl 4 1.25 0.55 0.094 117. BD*( 1)Al 1 -Cl 4 /118. BD*( 1)Al 1 -Cl 5 2.08 0.08 0.037 117. BD*( 1)Al 1 -Cl 4 /120. BD*( 1)Al 1 -Cl 7 2.08 0.08 0.037 119. BD*( 1)Al 1 -Cl 6 / 55. RY*( 1)Al 1 1.11 0.39 0.068 119. BD*( 1)Al 1 -Cl 6 / 56. RY*( 2)Al 1 2.87 0.37 0.108 119. BD*( 1)Al 1 -Cl 6 /100. RY*( 6)Cl 6 1.25 0.55 0.094 119. BD*( 1)Al 1 -Cl 6 /118. BD*( 1)Al 1 -Cl 5 2.08 0.08 0.037 119. BD*( 1)Al 1 -Cl 6 /120. BD*( 1)Al 1 -Cl 7 2.08 0.08 0.037 122. BD*( 1)Al 2 -Cl 4 / 64. RY*( 1)Al 2 1.24 0.42 0.069 122. BD*( 1)Al 2 -Cl 4 / 66. RY*( 3)Al 2 3.53 0.44 0.120 122. BD*( 1)Al 2 -Cl 4 / 71. RY*( 8)Al 2 0.50 0.20 0.033 122. BD*( 1)Al 2 -Cl 4 / 82. RY*( 6)Cl 4 0.87 0.57 0.073 122. BD*( 1)Al 2 -Cl 4 / 84. RY*( 8)Cl 4 0.87 0.68 0.080 122. BD*( 1)Al 2 -Cl 4 /117. BD*( 1)Al 1 -Cl 4 6.66 0.02 0.026 122. BD*( 1)Al 2 -Cl 4 /119. BD*( 1)Al 1 -Cl 6 0.92 0.02 0.010 122. BD*( 1)Al 2 -Cl 4 /121. BD*( 1)Al 2 -Br 3 2.74 0.07 0.037 122. BD*( 1)Al 2 -Cl 4 /124. BD*( 1)Al 2 -Br 8 2.74 0.07 0.037 123. BD*( 1)Al 2 -Cl 6 / 64. RY*( 1)Al 2 1.24 0.42 0.069 123. BD*( 1)Al 2 -Cl 6 / 66. RY*( 3)Al 2 3.53 0.44 0.120 123. BD*( 1)Al 2 -Cl 6 / 71. RY*( 8)Al 2 0.50 0.20 0.033 123. BD*( 1)Al 2 -Cl 6 /100. RY*( 6)Cl 6 0.87 0.57 0.073 123. BD*( 1)Al 2 -Cl 6 /102. RY*( 8)Cl 6 0.87 0.68 0.080 123. BD*( 1)Al 2 -Cl 6 /117. BD*( 1)Al 1 -Cl 4 0.92 0.02 0.010 123. BD*( 1)Al 2 -Cl 6 /119. BD*( 1)Al 1 -Cl 6 6.66 0.02 0.026 123. BD*( 1)Al 2 -Cl 6 /121. BD*( 1)Al 2 -Br 3 2.74 0.07 0.037 123. BD*( 1)Al 2 -Cl 6 /124. BD*( 1)Al 2 -Br 8 2.74 0.07 0.037 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Al2Cl4Br2) 1. BD ( 1)Al 1 -Cl 4 1.96759 -0.65979 119(g),123(v),118(g),120(g) 122(g),69(v),121(v),124(v) 64(v),71(v) 2. BD ( 1)Al 1 -Cl 5 1.97724 -0.71410 117(g),119(g),120(g),57(g) 3. BD ( 1)Al 1 -Cl 6 1.96759 -0.65979 117(g),122(v),118(g),120(g) 123(g),69(v),121(v),124(v) 64(v),71(v) 4. BD ( 1)Al 1 -Cl 7 1.97724 -0.71410 117(g),119(g),118(g),57(g) 5. BD ( 1)Al 2 -Br 3 1.96863 -0.55720 122(g),123(g),124(g) 6. BD ( 1)Al 2 -Cl 4 1.96848 -0.68644 123(g),119(v),121(g),124(g) 117(g),118(v),120(v),66(g) 61(v),60(v) 7. BD ( 1)Al 2 -Cl 6 1.96848 -0.68644 122(g),117(v),121(g),124(g) 119(g),118(v),120(v),66(g) 61(v),60(v) 8. BD ( 1)Al 2 -Br 8 1.96863 -0.55720 122(g),123(g),121(g) 9. CR ( 1)Al 1 2.00000 -55.60379 10. CR ( 2)Al 1 1.99933 -4.77333 122(v),123(v) 11. CR ( 3)Al 1 1.99991 -2.80208 12. CR ( 4)Al 1 1.99996 -2.79710 13. CR ( 5)Al 1 1.99991 -2.80016 14. CR ( 1)Al 2 2.00000 -55.61126 15. CR ( 2)Al 2 1.99953 -4.77138 117(v),119(v) 16. CR ( 3)Al 2 1.99992 -2.80446 17. CR ( 4)Al 2 1.99996 -2.80096 18. CR ( 5)Al 2 1.99994 -2.80299 19. CR ( 1)Cl 4 2.00000 -100.65184 20. CR ( 2)Cl 4 1.99979 -10.12840 66(v),56(v),64(v) 21. CR ( 3)Cl 4 1.99997 -7.27984 22. CR ( 4)Cl 4 1.99999 -7.27663 23. CR ( 5)Cl 4 1.99994 -7.28049 24. CR ( 1)Cl 5 2.00000 -100.89662 25. CR ( 2)Cl 5 1.99977 -9.76952 57(v),59(v),55(v) 26. CR ( 3)Cl 5 1.99999 -7.22153 27. CR ( 4)Cl 5 1.99995 -7.22460 28. CR ( 5)Cl 5 1.99997 -7.22239 29. CR ( 1)Cl 6 2.00000 -100.65184 30. CR ( 2)Cl 6 1.99979 -10.12840 66(v),56(v),64(v) 31. CR ( 3)Cl 6 1.99997 -7.27984 32. CR ( 4)Cl 6 1.99999 -7.27663 33. CR ( 5)Cl 6 1.99994 -7.28049 34. CR ( 1)Cl 7 2.00000 -100.89662 35. CR ( 2)Cl 7 1.99977 -9.76952 57(v),59(v),55(v) 36. CR ( 3)Cl 7 1.99999 -7.22153 37. CR ( 4)Cl 7 1.99995 -7.22460 38. CR ( 5)Cl 7 1.99997 -7.22239 39. LP ( 1)Br 3 1.97732 -0.62100 65(v),76(g),74(g),124(v) 68(v),64(v),121(g) 40. LP ( 2)Br 3 1.92510 -0.30980 124(v),122(v),123(v),64(v) 65(v),114(r),116(r) 41. LP ( 3)Br 3 1.91633 -0.31195 122(v),123(v),67(v),66(v) 42. LP ( 1)Cl 4 1.98228 -0.80923 66(v),56(v),64(v) 43. LP ( 2)Cl 4 1.95254 -0.39677 121(v),124(v),118(v),120(v) 65(v),74(r),114(r),76(r) 116(r) 44. LP ( 1)Cl 5 1.98544 -0.89277 57(v),120(v),59(v),55(v) 45. LP ( 2)Cl 5 1.93370 -0.34223 120(v),117(v),119(v),55(v) 57(v) 46. LP ( 3)Cl 5 1.92657 -0.34345 117(v),119(v),58(v),56(v) 47. LP ( 1)Cl 6 1.98228 -0.80923 66(v),56(v),64(v) 48. LP ( 2)Cl 6 1.95254 -0.39677 121(v),124(v),118(v),120(v) 65(v),74(r),114(r),76(r) 116(r) 49. LP ( 1)Cl 7 1.98544 -0.89277 57(v),118(v),59(v),55(v) 50. LP ( 2)Cl 7 1.93370 -0.34223 118(v),117(v),119(v),55(v) 57(v) 51. LP ( 3)Cl 7 1.92657 -0.34345 117(v),119(v),58(v),56(v) 52. LP ( 1)Br 8 1.97732 -0.62100 65(v),116(g),114(g),121(v) 68(v),64(v),124(g) 53. LP ( 2)Br 8 1.92510 -0.30980 121(v),122(v),123(v),64(v) 65(v),74(r),76(r) 54. LP ( 3)Br 8 1.91633 -0.31195 122(v),123(v),67(v),66(v) 55. RY*( 1)Al 1 0.02485 0.42625 56. RY*( 2)Al 1 0.02180 0.40384 57. RY*( 3)Al 1 0.01787 0.43231 58. RY*( 4)Al 1 0.00891 0.41546 59. RY*( 5)Al 1 0.00355 0.23771 60. RY*( 6)Al 1 0.00320 0.34342 61. RY*( 7)Al 1 0.00209 0.19516 62. RY*( 8)Al 1 0.00161 0.27819 63. RY*( 9)Al 1 0.00047 0.17766 64. RY*( 1)Al 2 0.02703 0.43633 65. RY*( 2)Al 2 0.02409 0.46827 66. RY*( 3)Al 2 0.02377 0.45658 67. RY*( 4)Al 2 0.00860 0.41637 68. RY*( 5)Al 2 0.00597 0.31161 69. RY*( 6)Al 2 0.00465 0.32957 70. RY*( 7)Al 2 0.00267 0.37606 71. RY*( 8)Al 2 0.00229 0.21901 72. RY*( 9)Al 2 0.00086 0.21856 73. RY*( 1)Br 3 0.00009 0.55147 74. RY*( 2)Br 3 0.00009 10.34153 75. RY*( 3)Br 3 0.00006 0.59425 76. RY*( 4)Br 3 0.00002 9.26150 77. RY*( 1)Cl 4 0.00069 0.75698 78. RY*( 2)Cl 4 0.00041 0.75457 79. RY*( 3)Cl 4 0.00031 0.78047 80. RY*( 4)Cl 4 0.00021 0.94692 81. RY*( 5)Cl 4 0.00017 0.81845 82. RY*( 6)Cl 4 0.00015 0.58458 83. RY*( 7)Cl 4 0.00011 0.51910 84. RY*( 8)Cl 4 0.00007 0.70295 85. RY*( 9)Cl 4 0.00003 0.70928 86. RY*( 1)Cl 5 0.00022 0.81328 87. RY*( 2)Cl 5 0.00015 0.82299 88. RY*( 3)Cl 5 0.00013 0.58135 89. RY*( 4)Cl 5 0.00009 0.88622 90. RY*( 5)Cl 5 0.00008 0.51099 91. RY*( 6)Cl 5 0.00004 0.78361 92. RY*( 7)Cl 5 0.00001 0.70831 93. RY*( 8)Cl 5 0.00001 0.85122 94. RY*( 9)Cl 5 0.00000 0.83450 95. RY*( 1)Cl 6 0.00069 0.75698 96. RY*( 2)Cl 6 0.00041 0.75457 97. RY*( 3)Cl 6 0.00031 0.78047 98. RY*( 4)Cl 6 0.00021 0.94692 99. RY*( 5)Cl 6 0.00017 0.81845 100. RY*( 6)Cl 6 0.00015 0.58458 101. RY*( 7)Cl 6 0.00011 0.51910 102. RY*( 8)Cl 6 0.00007 0.70295 103. RY*( 9)Cl 6 0.00003 0.70928 104. RY*( 1)Cl 7 0.00022 0.81328 105. RY*( 2)Cl 7 0.00015 0.82299 106. RY*( 3)Cl 7 0.00013 0.58135 107. RY*( 4)Cl 7 0.00009 0.88622 108. RY*( 5)Cl 7 0.00008 0.51099 109. RY*( 6)Cl 7 0.00004 0.78361 110. RY*( 7)Cl 7 0.00001 0.70831 111. RY*( 8)Cl 7 0.00001 0.85122 112. RY*( 9)Cl 7 0.00000 0.83450 113. RY*( 1)Br 8 0.00009 0.55147 114. RY*( 2)Br 8 0.00009 10.34153 115. RY*( 3)Br 8 0.00006 0.59425 116. RY*( 4)Br 8 0.00002 9.26150 117. BD*( 1)Al 1 -Cl 4 0.12375 0.03477 119(g),122(g),56(g),118(g) 120(g),82(g),55(g) 118. BD*( 1)Al 1 -Cl 5 0.07090 0.11571 119. BD*( 1)Al 1 -Cl 6 0.12375 0.03477 117(g),123(g),56(g),118(g) 120(g),100(g),55(g) 120. BD*( 1)Al 1 -Cl 7 0.07090 0.11571 121. BD*( 1)Al 2 -Br 3 0.08312 0.08851 122. BD*( 1)Al 2 -Cl 4 0.14711 0.01815 123(g),117(g),66(g),121(g) 124(g),64(g),84(g),82(g) 119(v) 123. BD*( 1)Al 2 -Cl 6 0.14711 0.01815 122(g),119(g),66(g),121(g) 124(g),64(g),102(g),100(g) 117(v) 124. BD*( 1)Al 2 -Br 8 0.08312 0.08851 ------------------------------- Total Lewis 162.95964 ( 99.3656%) Valence non-Lewis 0.84975 ( 0.5181%) Rydberg non-Lewis 0.19061 ( 0.1162%) ------------------------------- Total unit 1 164.00000 (100.0000%) Charge unit 1 0.00000 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4238. 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 0.000000000 0.000000000 -0.000050075 2 13 0.000000000 0.000000000 -0.000038006 3 35 0.000000000 0.000005817 0.000001173 4 17 -0.000006838 0.000000000 0.000000750 5 17 0.000000000 -0.000050742 0.000042117 6 17 0.000006838 0.000000000 0.000000750 7 17 0.000000000 0.000050742 0.000042117 8 35 0.000000000 -0.000005817 0.000001173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050742 RMS 0.000023107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064829 RMS 0.000018910 Search for a local minimum. Step number 1 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.10151 0.11393 0.11393 0.13522 Eigenvalues --- 0.13522 0.13571 0.13571 0.14690 0.14711 Eigenvalues --- 0.14905 0.15706 0.16113 0.16755 0.18101 Eigenvalues --- 0.25000 0.25820 0.25820 RFO step: Lambda=-5.12642035D-08 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013622 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.17D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33890 -0.00001 0.00000 -0.00009 -0.00009 4.33881 R2 3.95468 -0.00006 0.00000 -0.00025 -0.00025 3.95443 R3 4.33890 -0.00001 0.00000 -0.00009 -0.00009 4.33881 R4 3.95468 -0.00006 0.00000 -0.00025 -0.00025 3.95443 R5 4.30202 0.00001 0.00000 0.00005 0.00005 4.30207 R6 4.34803 -0.00002 0.00000 -0.00011 -0.00011 4.34792 R7 4.34803 -0.00002 0.00000 -0.00011 -0.00011 4.34792 R8 4.30202 0.00001 0.00000 0.00005 0.00005 4.30207 A1 1.92148 -0.00001 0.00000 -0.00005 -0.00005 1.92143 A2 1.57554 0.00002 0.00000 0.00007 0.00007 1.57561 A3 1.92148 -0.00001 0.00000 -0.00005 -0.00005 1.92143 A4 1.92148 -0.00001 0.00000 -0.00005 -0.00005 1.92143 A5 2.12429 0.00002 0.00000 0.00012 0.00012 2.12441 A6 1.92148 -0.00001 0.00000 -0.00005 -0.00005 1.92143 A7 1.92345 0.00000 0.00000 -0.00002 -0.00002 1.92343 A8 1.92345 0.00000 0.00000 -0.00002 -0.00002 1.92343 A9 2.12066 0.00000 0.00000 0.00001 0.00001 2.12067 A10 1.57133 0.00002 0.00000 0.00008 0.00008 1.57140 A11 1.92345 0.00000 0.00000 -0.00002 -0.00002 1.92343 A12 1.92345 0.00000 0.00000 -0.00002 -0.00002 1.92343 A13 1.56816 -0.00002 0.00000 -0.00007 -0.00007 1.56809 A14 1.56816 -0.00002 0.00000 -0.00007 -0.00007 1.56809 D1 1.94717 -0.00001 0.00000 -0.00004 -0.00004 1.94713 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.94717 0.00001 0.00000 0.00004 0.00004 -1.94713 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.94717 0.00001 0.00000 0.00004 0.00004 -1.94713 D6 1.94717 -0.00001 0.00000 -0.00004 -0.00004 1.94713 D7 -1.94790 0.00000 0.00000 -0.00001 -0.00001 -1.94791 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 1.94790 0.00000 0.00000 0.00001 0.00001 1.94791 D10 1.94790 0.00000 0.00000 0.00001 0.00001 1.94791 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -1.94790 0.00000 0.00000 -0.00001 -0.00001 -1.94791 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000428 0.001800 YES RMS Displacement 0.000136 0.001200 YES Predicted change in Energy=-2.563213D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 2.296 -DE/DX = 0.0 ! ! R2 R(1,5) 2.0927 -DE/DX = -0.0001 ! ! R3 R(1,6) 2.296 -DE/DX = 0.0 ! ! R4 R(1,7) 2.0927 -DE/DX = -0.0001 ! ! R5 R(2,3) 2.2765 -DE/DX = 0.0 ! ! R6 R(2,4) 2.3009 -DE/DX = 0.0 ! ! R7 R(2,6) 2.3009 -DE/DX = 0.0 ! ! R8 R(2,8) 2.2765 -DE/DX = 0.0 ! ! A1 A(4,1,5) 110.0929 -DE/DX = 0.0 ! ! A2 A(4,1,6) 90.2717 -DE/DX = 0.0 ! ! A3 A(4,1,7) 110.0929 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.0929 -DE/DX = 0.0 ! ! A5 A(5,1,7) 121.7129 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.0929 -DE/DX = 0.0 ! ! A7 A(3,2,4) 110.2056 -DE/DX = 0.0 ! ! A8 A(3,2,6) 110.2056 -DE/DX = 0.0 ! ! A9 A(3,2,8) 121.5049 -DE/DX = 0.0 ! ! A10 A(4,2,6) 90.0304 -DE/DX = 0.0 ! ! A11 A(4,2,8) 110.2056 -DE/DX = 0.0 ! ! A12 A(6,2,8) 110.2056 -DE/DX = 0.0 ! ! A13 A(1,4,2) 89.849 -DE/DX = 0.0 ! ! A14 A(1,6,2) 89.849 -DE/DX = 0.0 ! ! D1 D(5,1,4,2) 111.5643 -DE/DX = 0.0 ! ! D2 D(6,1,4,2) 0.0 -DE/DX = 0.0 ! ! D3 D(7,1,4,2) -111.5643 -DE/DX = 0.0 ! ! D4 D(4,1,6,2) 0.0 -DE/DX = 0.0 ! ! D5 D(5,1,6,2) -111.5643 -DE/DX = 0.0 ! ! D6 D(7,1,6,2) 111.5643 -DE/DX = 0.0 ! ! D7 D(3,2,4,1) -111.6067 -DE/DX = 0.0 ! ! D8 D(6,2,4,1) 0.0 -DE/DX = 0.0 ! ! D9 D(8,2,4,1) 111.6067 -DE/DX = 0.0 ! ! D10 D(3,2,6,1) 111.6067 -DE/DX = 0.0 ! ! D11 D(4,2,6,1) 0.0 -DE/DX = 0.0 ! ! D12 D(8,2,6,1) -111.6067 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -2.242164 2 13 0 0.000000 0.000000 1.004066 3 35 0 0.000000 1.986314 2.116343 4 17 0 1.627396 0.000000 -0.622468 5 17 0 0.000000 1.827792 -3.261320 6 17 0 -1.627396 0.000000 -0.622468 7 17 0 0.000000 -1.827792 -3.261320 8 35 0 0.000000 -1.986314 2.116343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.246230 0.000000 3 Br 4.789784 2.276533 0.000000 4 Cl 2.296047 2.300876 3.754324 0.000000 5 Cl 2.092726 4.640511 5.379999 3.598997 0.000000 6 Cl 2.296047 2.300876 3.754324 3.254792 3.598997 7 Cl 2.092726 4.640511 6.592925 3.598997 3.655585 8 Br 4.789784 2.276533 3.972628 3.754324 6.592925 6 7 8 6 Cl 0.000000 7 Cl 3.598997 0.000000 8 Br 3.754324 5.379999 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[C2(AlAl),SGV(Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 2.242164 2 13 0 0.000000 0.000000 -1.004066 3 35 0 0.000000 1.986314 -2.116343 4 17 0 -1.627396 0.000000 0.622468 5 17 0 0.000000 1.827792 3.261320 6 17 0 1.627396 0.000000 0.622468 7 17 0 0.000000 -1.827792 3.261320 8 35 0 0.000000 -1.986314 -2.116343 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4851905 0.2771351 0.2025775 1|1| IMPERIAL COLLEGE-SKCH-135-022|FOpt|RB3LYP|Gen|Al2Br2Cl4|MJ1516|24 -May-2019|0||# opt freq b3lyp/gen pop=(nbo,full) geom=connectivity gfi nput integral=grid=ultrafine pseudo=read||Al2Cl4Br2 Opt Term Br||0,1|A l,0.,0.,-2.24216381|Al,0.,0.,1.00406618|Br,0.,1.98631382,2.11634338|Cl ,1.62739595,0.,-0.62246763|Cl,0.,1.82779236,-3.26131964|Cl,-1.62739595 ,0.,-0.62246763|Cl,0.,-1.82779236,-3.26131964|Br,0.,-1.98631382,2.1163 4338||Version=EM64W-G09RevD.01|State=1-A1|HF=-2352.4163437|RMSD=7.156e -009|RMSF=2.311e-005|Dipole=0.,0.,-0.0737243|Quadrupole=6.3113534,-2.4 294323,-3.8819211,0.,0.,0.|PG=C02V [C2(Al1Al1),SGV(Br2Cl2),SGV'(Cl2)]| |@ Age does not diminish the extreme disappointment of having a scoop of ice cream fall from the cone. -- Jim Fiebig Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri May 24 13:46:24 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=-5,75=-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: "C:\G09W\Scratch\Gau-9724.chk" --------------------- Al2Cl4Br2 Opt Term Br --------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Al,0,0.,0.,-2.24216381 Al,0,0.,0.,1.00406618 Br,0,0.,1.98631382,2.11634338 Cl,0,1.62739595,0.,-0.62246763 Cl,0,0.,1.82779236,-3.26131964 Cl,0,-1.62739595,0.,-0.62246763 Cl,0,0.,-1.82779236,-3.26131964 Br,0,0.,-1.98631382,2.11634338 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 2.296 calculate D2E/DX2 analytically ! ! R2 R(1,5) 2.0927 calculate D2E/DX2 analytically ! ! R3 R(1,6) 2.296 calculate D2E/DX2 analytically ! ! R4 R(1,7) 2.0927 calculate D2E/DX2 analytically ! ! R5 R(2,3) 2.2765 calculate D2E/DX2 analytically ! ! R6 R(2,4) 2.3009 calculate D2E/DX2 analytically ! ! R7 R(2,6) 2.3009 calculate D2E/DX2 analytically ! ! R8 R(2,8) 2.2765 calculate D2E/DX2 analytically ! ! A1 A(4,1,5) 110.0929 calculate D2E/DX2 analytically ! ! A2 A(4,1,6) 90.2717 calculate D2E/DX2 analytically ! ! A3 A(4,1,7) 110.0929 calculate D2E/DX2 analytically ! ! A4 A(5,1,6) 110.0929 calculate D2E/DX2 analytically ! ! A5 A(5,1,7) 121.7129 calculate D2E/DX2 analytically ! ! A6 A(6,1,7) 110.0929 calculate D2E/DX2 analytically ! ! A7 A(3,2,4) 110.2056 calculate D2E/DX2 analytically ! ! A8 A(3,2,6) 110.2056 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 121.5049 calculate D2E/DX2 analytically ! ! A10 A(4,2,6) 90.0304 calculate D2E/DX2 analytically ! ! A11 A(4,2,8) 110.2056 calculate D2E/DX2 analytically ! ! A12 A(6,2,8) 110.2056 calculate D2E/DX2 analytically ! ! A13 A(1,4,2) 89.849 calculate D2E/DX2 analytically ! ! A14 A(1,6,2) 89.849 calculate D2E/DX2 analytically ! ! D1 D(5,1,4,2) 111.5643 calculate D2E/DX2 analytically ! ! D2 D(6,1,4,2) 0.0 calculate D2E/DX2 analytically ! ! D3 D(7,1,4,2) -111.5643 calculate D2E/DX2 analytically ! ! D4 D(4,1,6,2) 0.0 calculate D2E/DX2 analytically ! ! D5 D(5,1,6,2) -111.5643 calculate D2E/DX2 analytically ! ! D6 D(7,1,6,2) 111.5643 calculate D2E/DX2 analytically ! ! D7 D(3,2,4,1) -111.6067 calculate D2E/DX2 analytically ! ! D8 D(6,2,4,1) 0.0 calculate D2E/DX2 analytically ! ! D9 D(8,2,4,1) 111.6067 calculate D2E/DX2 analytically ! ! D10 D(3,2,6,1) 111.6067 calculate D2E/DX2 analytically ! ! D11 D(4,2,6,1) 0.0 calculate D2E/DX2 analytically ! ! D12 D(8,2,6,1) -111.6067 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 0.000000 0.000000 -2.242164 2 13 0 0.000000 0.000000 1.004066 3 35 0 0.000000 1.986314 2.116343 4 17 0 1.627396 0.000000 -0.622468 5 17 0 0.000000 1.827792 -3.261320 6 17 0 -1.627396 0.000000 -0.622468 7 17 0 0.000000 -1.827792 -3.261320 8 35 0 0.000000 -1.986314 2.116343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.246230 0.000000 3 Br 4.789784 2.276533 0.000000 4 Cl 2.296047 2.300876 3.754324 0.000000 5 Cl 2.092726 4.640511 5.379999 3.598997 0.000000 6 Cl 2.296047 2.300876 3.754324 3.254792 3.598997 7 Cl 2.092726 4.640511 6.592925 3.598997 3.655585 8 Br 4.789784 2.276533 3.972628 3.754324 6.592925 6 7 8 6 Cl 0.000000 7 Cl 3.598997 0.000000 8 Br 3.754324 5.379999 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[C2(AlAl),SGV(Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 2.242164 2 13 0 0.000000 0.000000 -1.004066 3 35 0 0.000000 1.986314 -2.116343 4 17 0 -1.627396 0.000000 0.622468 5 17 0 0.000000 1.827792 3.261320 6 17 0 1.627396 0.000000 0.622468 7 17 0 0.000000 -1.827792 3.261320 8 35 0 0.000000 -1.986314 -2.116343 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4851905 0.2771351 0.2025775 Basis read from chk: "C:\G09W\Scratch\Gau-9724.chk" (5D, 7F) Pseudo-potential data read from chk file. AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 4 0 S 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 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 **** 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 54 symmetry adapted cartesian basis functions of A1 symmetry. There are 14 symmetry adapted cartesian basis functions of A2 symmetry. There are 29 symmetry adapted cartesian basis functions of B1 symmetry. There are 33 symmetry adapted cartesian basis functions of B2 symmetry. There are 50 symmetry adapted basis functions of A1 symmetry. There are 14 symmetry adapted basis functions of A2 symmetry. There are 28 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 830.5828185383 Hartrees. Warning! Br atom 3 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= 5 SFac= 2.56D+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= 703 LenP2D= 4238. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.03D-02 NBF= 50 14 28 32 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 50 14 28 32 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-9724.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 (A1) (B1) (B2) (A1) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (B2) Virtual (A1) (A1) (B1) (A1) (A1) (B1) (B2) (B2) (A1) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (A1) (A2) (B2) (A1) (B1) (B1) (A1) (A1) (A2) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (B1) (B1) (B2) (B1) (A1) (B1) (B2) (B2) (A1) (B2) (A1) (A1) (A1) (A2) (B1) (B2) (A2) (B2) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (A2) (A1) (A1) (A1) (B1) (B1) (A1) (B2) (A1) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=37771792. 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) = -2352.41634369 A.U. after 1 cycles NFock= 1 Conv=0.42D-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= 703 LenP2D= 4238. 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=37704124. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. 18 vectors produced by pass 0 Test12= 2.10D-14 5.56D-09 XBig12= 1.09D+02 4.97D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 2.10D-14 5.56D-09 XBig12= 1.06D+01 8.77D-01. 18 vectors produced by pass 2 Test12= 2.10D-14 5.56D-09 XBig12= 2.74D-01 1.20D-01. 18 vectors produced by pass 3 Test12= 2.10D-14 5.56D-09 XBig12= 1.67D-02 2.81D-02. 18 vectors produced by pass 4 Test12= 2.10D-14 5.56D-09 XBig12= 6.23D-05 1.60D-03. 18 vectors produced by pass 5 Test12= 2.10D-14 5.56D-09 XBig12= 1.90D-07 6.46D-05. 9 vectors produced by pass 6 Test12= 2.10D-14 5.56D-09 XBig12= 3.14D-10 2.73D-06. 3 vectors produced by pass 7 Test12= 2.10D-14 5.56D-09 XBig12= 7.90D-13 1.34D-07. 1 vectors produced by pass 8 Test12= 2.10D-14 5.56D-09 XBig12= 1.61D-15 7.79D-09. InvSVY: IOpt=1 It= 1 EMax= 1.85D-15 Solved reduced A of dimension 121 with 18 vectors. Isotropic polarizability for W= 0.000000 104.92 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 (A1) (B1) (B2) (A1) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (B2) Virtual (A1) (A1) (B1) (A1) (A1) (B1) (B2) (B2) (A1) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (A1) (A2) (B2) (A1) (B1) (B1) (A1) (A1) (A2) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (B1) (B1) (B2) (B1) (A1) (B1) (B2) (B2) (A1) (B2) (A1) (A1) (A1) (A2) (B1) (B2) (A2) (B2) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (A2) (A1) (A1) (A1) (B1) (B1) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.59174-101.59172-101.53677-101.53677 -56.16370 Alpha occ. eigenvalues -- -56.16312 -9.52747 -9.52741 -9.47053 -9.47052 Alpha occ. eigenvalues -- -7.28544 -7.28543 -7.28456 -7.28455 -7.28113 Alpha occ. eigenvalues -- -7.28110 -7.23016 -7.23014 -7.22551 -7.22548 Alpha occ. eigenvalues -- -7.22529 -7.22527 -4.25261 -4.24987 -2.80636 Alpha occ. eigenvalues -- -2.80563 -2.80425 -2.80412 -2.80317 -2.80126 Alpha occ. eigenvalues -- -0.91056 -0.88766 -0.84025 -0.83101 -0.78530 Alpha occ. eigenvalues -- -0.77562 -0.51167 -0.50777 -0.46383 -0.43362 Alpha occ. eigenvalues -- -0.43027 -0.41225 -0.40216 -0.40132 -0.39692 Alpha occ. eigenvalues -- -0.36823 -0.35839 -0.35682 -0.34649 -0.33992 Alpha occ. eigenvalues -- -0.33074 -0.32877 -0.31901 -0.31308 Alpha virt. eigenvalues -- -0.06643 -0.04462 -0.03250 0.01246 0.02150 Alpha virt. eigenvalues -- 0.02844 0.02949 0.05096 0.08381 0.11550 Alpha virt. eigenvalues -- 0.13458 0.14631 0.14965 0.17039 0.18289 Alpha virt. 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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 -0.00002 0.00000 0.00000 111 112 113 114 115 111 4PZ 0.22904 112 5D 0 0.00000 0.00070 113 5D+1 0.00000 0.00000 0.00031 114 5D-1 0.00000 0.00000 0.00000 0.00168 115 5D+2 0.00000 0.00000 0.00000 0.00000 0.00126 116 5D-2 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 0.00002 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 5D-2 0.00088 117 8 Br 1S 0.00000 0.16381 118 2S 0.00000 0.31627 1.17751 119 3PX 0.00000 0.00000 0.00000 0.57936 120 3PY 0.00000 0.00000 0.00000 0.00000 0.49764 121 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4PX 0.00000 0.00000 0.00000 0.36702 0.00000 123 4PY 0.00000 0.00000 0.00000 0.00000 0.26096 124 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 121 3PZ 0.55973 122 4PX 0.00000 0.50465 123 4PY 0.00000 0.00000 0.30286 124 4PZ 0.33083 0.00000 0.00000 0.42726 Gross orbital populations: 1 1 1 Al 1S 1.99968 2 2S 1.99519 3 2PX 1.98721 4 2PY 1.98858 5 2PZ 1.98730 6 3S 0.80092 7 3PX 0.33088 8 3PY 0.51003 9 3PZ 0.41816 10 4S -0.05295 11 4PX 0.05744 12 4PY 0.03305 13 4PZ 0.07124 14 5D 0 0.05215 15 5D+1 0.07929 16 5D-1 0.08962 17 5D+2 0.07694 18 5D-2 0.05047 19 2 Al 1S 1.99971 20 2S 1.99544 21 2PX 1.98708 22 2PY 1.98821 23 2PZ 1.98714 24 3S 0.87510 25 3PX 0.33197 26 3PY 0.53477 27 3PZ 0.42875 28 4S -0.08245 29 4PX 0.07989 30 4PY -0.01272 31 4PZ 0.10510 32 5D 0 0.04654 33 5D+1 0.07619 34 5D-1 0.08345 35 5D+2 0.07166 36 5D-2 0.04273 37 3 Br 1S 0.48126 38 2S 1.47983 39 3PX 0.96769 40 3PY 0.85991 41 3PZ 0.94023 42 4PX 0.91735 43 4PY 0.67595 44 4PZ 0.82797 45 4 Cl 1S 1.99964 46 2S 1.99720 47 2PX 1.99077 48 2PY 1.99194 49 2PZ 1.99001 50 3S 1.41451 51 3PX 1.20443 52 3PY 1.30681 53 3PZ 1.16859 54 4S 0.52858 55 4PX 0.48012 56 4PY 0.62372 57 4PZ 0.44910 58 5D 0 0.00094 59 5D+1 0.00713 60 5D-1 0.00073 61 5D+2 0.00326 62 5D-2 0.00168 63 5 Cl 1S 1.99965 64 2S 1.99704 65 2PX 1.99163 66 2PY 1.99034 67 2PZ 1.99114 68 3S 1.40918 69 3PX 1.25903 70 3PY 1.15319 71 3PZ 1.23226 72 4S 0.52444 73 4PX 0.63546 74 4PY 0.43518 75 4PZ 0.55390 76 5D 0 0.00133 77 5D+1 0.00058 78 5D-1 0.00448 79 5D+2 0.00340 80 5D-2 0.00156 81 6 Cl 1S 1.99964 82 2S 1.99720 83 2PX 1.99077 84 2PY 1.99194 85 2PZ 1.99001 86 3S 1.41451 87 3PX 1.20443 88 3PY 1.30681 89 3PZ 1.16859 90 4S 0.52858 91 4PX 0.48012 92 4PY 0.62372 93 4PZ 0.44910 94 5D 0 0.00094 95 5D+1 0.00713 96 5D-1 0.00073 97 5D+2 0.00326 98 5D-2 0.00168 99 7 Cl 1S 1.99965 100 2S 1.99704 101 2PX 1.99163 102 2PY 1.99034 103 2PZ 1.99114 104 3S 1.40918 105 3PX 1.25903 106 3PY 1.15319 107 3PZ 1.23226 108 4S 0.52444 109 4PX 0.63546 110 4PY 0.43518 111 4PZ 0.55390 112 5D 0 0.00133 113 5D+1 0.00058 114 5D-1 0.00448 115 5D+2 0.00340 116 5D-2 0.00156 117 8 Br 1S 0.48126 118 2S 1.47983 119 3PX 0.96769 120 3PY 0.85991 121 3PZ 0.94023 122 4PX 0.91735 123 4PY 0.67595 124 4PZ 0.82797 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.268995 -0.045237 -0.002414 0.204288 0.423844 0.204288 2 Al -0.045237 11.316263 0.443834 0.193702 -0.003766 0.193702 3 Br -0.002414 0.443834 6.762975 -0.018252 -0.000004 -0.018252 4 Cl 0.204288 0.193702 -0.018252 16.884361 -0.018320 -0.050050 5 Cl 0.423844 -0.003766 -0.000004 -0.018320 16.817624 -0.018320 6 Cl 0.204288 0.193702 -0.018252 -0.050050 -0.018320 16.884361 7 Cl 0.423844 -0.003766 -0.000002 -0.018320 -0.017285 -0.018320 8 Br -0.002414 0.443834 -0.017692 -0.018252 -0.000002 -0.018252 7 8 1 Al 0.423844 -0.002414 2 Al -0.003766 0.443834 3 Br -0.000002 -0.017692 4 Cl -0.018320 -0.018252 5 Cl -0.017285 -0.000002 6 Cl -0.018320 -0.018252 7 Cl 16.817624 -0.000004 8 Br -0.000004 6.762975 Mulliken charges: 1 1 Al 0.524806 2 Al 0.461434 3 Br -0.150191 4 Cl -0.159158 5 Cl -0.183771 6 Cl -0.159158 7 Cl -0.183771 8 Br -0.150191 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.524806 2 Al 0.461434 3 Br -0.150191 4 Cl -0.159158 5 Cl -0.183771 6 Cl -0.159158 7 Cl -0.183771 8 Br -0.150191 APT charges: 1 1 Al 1.841946 2 Al 1.802309 3 Br -0.527572 4 Cl -0.721690 5 Cl -0.572865 6 Cl -0.721690 7 Cl -0.572865 8 Br -0.527572 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.841946 2 Al 1.802309 3 Br -0.527572 4 Cl -0.721690 5 Cl -0.572865 6 Cl -0.721690 7 Cl -0.572865 8 Br -0.527572 Electronic spatial extent (au): = 3015.4724 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1874 Tot= 0.1874 Quadrupole moment (field-independent basis, Debye-Ang): XX= -102.9092 YY= -114.6659 ZZ= -116.6195 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.4890 YY= -3.2677 ZZ= -5.2213 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -159.7060 XYY= 0.0000 XXY= 0.0000 XXZ= -45.4465 XZZ= 0.0000 YZZ= 0.0000 YYZ= -52.6536 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -521.4649 YYYY= -1366.1127 ZZZZ= -3216.5585 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -323.0046 XXZZ= -588.1390 YYZZ= -778.6381 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.305828185383D+02 E-N=-7.244607710094D+03 KE= 2.329923223176D+03 Symmetry A1 KE= 1.231994432019D+03 Symmetry A2 KE= 9.272889741377D+01 Symmetry B1 KE= 5.012885965895D+02 Symmetry B2 KE= 5.039112971541D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -101.591743 137.057747 2 (B1)--O -101.591722 137.060768 3 (B2)--O -101.536774 137.060464 4 (A1)--O -101.536773 137.060598 5 (A1)--O -56.163696 79.224041 6 (A1)--O -56.163116 79.221975 7 (A1)--O -9.527469 21.697901 8 (B1)--O -9.527413 21.705355 9 (B2)--O -9.470532 21.705107 10 (A1)--O -9.470524 21.705729 11 (A1)--O -7.285444 20.529875 12 (B1)--O -7.285429 20.532915 13 (B1)--O -7.284560 20.537376 14 (A1)--O -7.284553 20.540030 15 (B2)--O -7.281133 20.542495 16 (A2)--O -7.281102 20.547702 17 (B2)--O -7.230161 20.533683 18 (A1)--O -7.230141 20.536757 19 (B1)--O -7.225510 20.544294 20 (A2)--O -7.225484 20.548818 21 (A1)--O -7.225290 20.542904 22 (B2)--O -7.225270 20.546337 23 (A1)--O -4.252607 10.837242 24 (A1)--O -4.249870 10.835573 25 (B1)--O -2.806355 9.813693 26 (A1)--O -2.805628 9.805431 27 (B2)--O -2.804249 9.805053 28 (B1)--O -2.804116 9.814509 29 (A1)--O -2.803171 9.805829 30 (B2)--O -2.801259 9.804663 31 (A1)--O -0.910557 2.878778 32 (B1)--O -0.887661 3.150127 33 (A1)--O -0.840251 3.018581 34 (B2)--O -0.831013 3.118334 35 (A1)--O -0.785305 0.519706 36 (B2)--O -0.775618 0.492786 37 (A1)--O -0.511675 1.956937 38 (A1)--O -0.507767 1.948014 39 (B1)--O -0.463832 2.082142 40 (B2)--O -0.433618 1.953949 41 (A1)--O -0.430267 2.016674 42 (B1)--O -0.412249 2.468609 43 (A1)--O -0.402156 1.382525 44 (A2)--O -0.401321 2.254648 45 (B2)--O -0.396915 2.135193 46 (B2)--O -0.368227 1.193007 47 (A1)--O -0.358386 2.186419 48 (B1)--O -0.356822 2.158722 49 (A2)--O -0.346489 2.292547 50 (B2)--O -0.339920 2.350100 51 (A1)--O -0.330735 0.687952 52 (B1)--O -0.328774 0.775787 53 (A2)--O -0.319006 0.720733 54 (B2)--O -0.313079 0.714478 55 (A1)--V -0.066426 1.800738 56 (A1)--V -0.044624 2.484126 57 (B1)--V -0.032497 1.304211 58 (A1)--V 0.012459 1.016552 59 (A1)--V 0.021501 1.495481 60 (B1)--V 0.028436 1.507774 61 (B2)--V 0.029493 1.222294 62 (B2)--V 0.050961 1.097598 63 (A1)--V 0.083807 1.044429 64 (B1)--V 0.115501 1.121079 65 (A1)--V 0.134580 1.338863 66 (B1)--V 0.146313 1.226642 67 (B2)--V 0.149648 1.364247 68 (A1)--V 0.170386 1.495814 69 (B2)--V 0.182892 1.433986 70 (A1)--V 0.195982 0.991542 71 (A1)--V 0.278971 1.475830 72 (B2)--V 0.324544 1.718841 73 (A2)--V 0.326070 2.168578 74 (A1)--V 0.332942 1.728370 75 (A2)--V 0.342012 1.519072 76 (B2)--V 0.363286 1.165203 77 (A1)--V 0.366750 1.670145 78 (B1)--V 0.375395 1.349940 79 (B1)--V 0.378020 1.992337 80 (A1)--V 0.414052 1.882482 81 (A1)--V 0.430422 1.866712 82 (A2)--V 0.432832 1.832874 83 (B2)--V 0.470567 2.390946 84 (A2)--V 0.489791 1.988295 85 (A1)--V 0.515851 1.897337 86 (B1)--V 0.517870 2.490064 87 (B2)--V 0.520266 2.322759 88 (A1)--V 0.538384 1.677306 89 (A2)--V 0.547231 1.874727 90 (B1)--V 0.549725 2.902809 91 (B1)--V 0.553591 2.834806 92 (B2)--V 0.555111 1.659400 93 (B1)--V 0.579712 2.272081 94 (A1)--V 0.604332 2.618627 95 (B1)--V 0.623356 1.825066 96 (B2)--V 0.624916 2.045234 97 (B2)--V 0.632876 3.360779 98 (A1)--V 0.640927 2.530999 99 (B2)--V 0.658970 2.307945 100 (A1)--V 0.663067 2.530177 101 (A1)--V 0.695196 2.563908 102 (A1)--V 0.750867 2.620776 103 (A2)--V 0.795189 2.647582 104 (B1)--V 0.806564 2.710350 105 (B2)--V 0.818931 2.646843 106 (A2)--V 0.824861 2.612569 107 (B2)--V 0.849597 2.641893 108 (A2)--V 0.851095 2.627453 109 (A1)--V 0.851484 2.624467 110 (B2)--V 0.852575 2.635586 111 (B1)--V 0.856828 2.660169 112 (A1)--V 0.898687 2.692417 113 (B1)--V 0.926683 2.751127 114 (B2)--V 0.963908 2.843301 115 (A2)--V 0.980134 2.654604 116 (A1)--V 1.011033 2.798671 117 (A1)--V 1.052294 3.114507 118 (A1)--V 1.069476 3.207588 119 (B1)--V 1.091939 2.863951 120 (B1)--V 1.144599 2.930204 121 (A1)--V 1.246231 3.124235 122 (B2)--V 1.277103 3.229362 123 (A1)--V 19.306340 4.384152 124 (B2)--V 19.395894 4.371128 Total kinetic energy from orbitals= 2.329923223177D+03 Exact polarizability: 78.180 0.000 119.608 0.000 0.000 116.980 Approx polarizability: 111.061 0.000 173.283 0.000 0.000 142.569 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Al2Cl4Br2 Opt Term Br 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 -55.60379 2 Al 1 S Cor( 2S) 1.99934 -4.77288 3 Al 1 S Val( 3S) 0.58342 -0.21236 4 Al 1 S Ryd( 4S) 0.00081 0.15873 5 Al 1 px Cor( 2p) 1.99991 -2.80210 6 Al 1 px Val( 3p) 0.28761 -0.05562 7 Al 1 px Ryd( 4p) 0.00367 0.13797 8 Al 1 py Cor( 2p) 1.99996 -2.79710 9 Al 1 py Val( 3p) 0.32930 -0.01745 10 Al 1 py Ryd( 4p) 0.00610 0.18915 11 Al 1 pz Cor( 2p) 1.99991 -2.80014 12 Al 1 pz Val( 3p) 0.30568 -0.03978 13 Al 1 pz Ryd( 4p) 0.00397 0.16592 14 Al 1 dxy Ryd( 3d) 0.00891 0.41546 15 Al 1 dxz Ryd( 3d) 0.01132 0.50637 16 Al 1 dyz Ryd( 3d) 0.01399 0.53384 17 Al 1 dx2y2 Ryd( 3d) 0.01132 0.52989 18 Al 1 dz2 Ryd( 3d) 0.00944 0.42454 19 Al 2 S Cor( 1S) 2.00000 -55.61126 20 Al 2 S Cor( 2S) 1.99953 -4.77102 21 Al 2 S Val( 3S) 0.68592 -0.24252 22 Al 2 S Ryd( 4S) 0.00172 0.20129 23 Al 2 px Cor( 2p) 1.99992 -2.80448 24 Al 2 px Val( 3p) 0.31116 -0.08022 25 Al 2 px Ryd( 4p) 0.00469 0.14495 26 Al 2 py Cor( 2p) 1.99996 -2.80097 27 Al 2 py Val( 3p) 0.38239 0.02569 28 Al 2 py Ryd( 4p) 0.01326 0.26679 29 Al 2 pz Cor( 2p) 1.99993 -2.80298 30 Al 2 pz Val( 3p) 0.33987 -0.04606 31 Al 2 pz Ryd( 4p) 0.00765 0.19543 32 Al 2 dxy Ryd( 3d) 0.00860 0.41637 33 Al 2 dxz Ryd( 3d) 0.01102 0.58057 34 Al 2 dyz Ryd( 3d) 0.01584 0.51985 35 Al 2 dx2y2 Ryd( 3d) 0.01252 0.54072 36 Al 2 dz2 Ryd( 3d) 0.00877 0.45482 37 Br 3 S Val( 4S) 1.88532 -0.70791 38 Br 3 S Ryd( 5S) 0.00008 19.02016 39 Br 3 px Val( 4p) 1.91610 -0.31180 40 Br 3 px Ryd( 5p) 0.00031 0.55133 41 Br 3 py Val( 4p) 1.72447 -0.32712 42 Br 3 py Ryd( 5p) 0.00090 0.57111 43 Br 3 pz Val( 4p) 1.86085 -0.31494 44 Br 3 pz Ryd( 5p) 0.00037 0.60617 45 Cl 4 S Cor( 1S) 2.00000 -100.65181 46 Cl 4 S Cor( 2S) 1.99979 -10.12730 47 Cl 4 S Val( 3S) 1.86631 -1.13309 48 Cl 4 S Ryd( 4S) 0.00122 0.68293 49 Cl 4 px Cor( 2p) 1.99997 -7.27984 50 Cl 4 px Val( 3p) 1.83985 -0.42345 51 Cl 4 px Ryd( 4p) 0.00031 0.52060 52 Cl 4 py Cor( 2p) 1.99999 -7.27660 53 Cl 4 py Val( 3p) 1.95138 -0.39654 54 Cl 4 py Ryd( 4p) 0.00018 0.50662 55 Cl 4 pz Cor( 2p) 1.99994 -7.28051 56 Cl 4 pz Val( 3p) 1.76337 -0.41506 57 Cl 4 pz Ryd( 4p) 0.00023 0.63865 58 Cl 4 dxy Ryd( 3d) 0.00128 0.80485 59 Cl 4 dxz Ryd( 3d) 0.00395 0.93700 60 Cl 4 dyz Ryd( 3d) 0.00030 0.80628 61 Cl 4 dx2y2 Ryd( 3d) 0.00224 0.85932 62 Cl 4 dz2 Ryd( 3d) 0.00047 0.81796 63 Cl 5 S Cor( 1S) 2.00000 -100.89659 64 Cl 5 S Cor( 2S) 1.99978 -9.76854 65 Cl 5 S Val( 3S) 1.89048 -1.09001 66 Cl 5 S Ryd( 4S) 0.00015 0.68735 67 Cl 5 px Cor( 2p) 1.99999 -7.22154 68 Cl 5 px Val( 3p) 1.92510 -0.34325 69 Cl 5 px Ryd( 4p) 0.00034 0.50921 70 Cl 5 py Cor( 2p) 1.99995 -7.22462 71 Cl 5 py Val( 3p) 1.78524 -0.36686 72 Cl 5 py Ryd( 4p) 0.00113 0.49365 73 Cl 5 pz Cor( 2p) 1.99997 -7.22240 74 Cl 5 pz Val( 3p) 1.88345 -0.34959 75 Cl 5 pz Ryd( 4p) 0.00048 0.55140 76 Cl 5 dxy Ryd( 3d) 0.00097 0.87916 77 Cl 5 dxz Ryd( 3d) 0.00033 0.85987 78 Cl 5 dyz Ryd( 3d) 0.00223 0.98058 79 Cl 5 dx2y2 Ryd( 3d) 0.00168 0.95570 80 Cl 5 dz2 Ryd( 3d) 0.00083 0.87816 81 Cl 6 S Cor( 1S) 2.00000 -100.65181 82 Cl 6 S Cor( 2S) 1.99979 -10.12730 83 Cl 6 S Val( 3S) 1.86631 -1.13309 84 Cl 6 S Ryd( 4S) 0.00122 0.68293 85 Cl 6 px Cor( 2p) 1.99997 -7.27984 86 Cl 6 px Val( 3p) 1.83985 -0.42345 87 Cl 6 px Ryd( 4p) 0.00031 0.52060 88 Cl 6 py Cor( 2p) 1.99999 -7.27660 89 Cl 6 py Val( 3p) 1.95138 -0.39654 90 Cl 6 py Ryd( 4p) 0.00018 0.50662 91 Cl 6 pz Cor( 2p) 1.99994 -7.28051 92 Cl 6 pz Val( 3p) 1.76337 -0.41506 93 Cl 6 pz Ryd( 4p) 0.00023 0.63865 94 Cl 6 dxy Ryd( 3d) 0.00128 0.80485 95 Cl 6 dxz Ryd( 3d) 0.00395 0.93700 96 Cl 6 dyz Ryd( 3d) 0.00030 0.80628 97 Cl 6 dx2y2 Ryd( 3d) 0.00224 0.85932 98 Cl 6 dz2 Ryd( 3d) 0.00047 0.81796 99 Cl 7 S Cor( 1S) 2.00000 -100.89659 100 Cl 7 S Cor( 2S) 1.99978 -9.76854 101 Cl 7 S Val( 3S) 1.89048 -1.09001 102 Cl 7 S Ryd( 4S) 0.00015 0.68735 103 Cl 7 px Cor( 2p) 1.99999 -7.22154 104 Cl 7 px Val( 3p) 1.92510 -0.34325 105 Cl 7 px Ryd( 4p) 0.00034 0.50921 106 Cl 7 py Cor( 2p) 1.99995 -7.22462 107 Cl 7 py Val( 3p) 1.78524 -0.36686 108 Cl 7 py Ryd( 4p) 0.00113 0.49365 109 Cl 7 pz Cor( 2p) 1.99997 -7.22240 110 Cl 7 pz Val( 3p) 1.88345 -0.34959 111 Cl 7 pz Ryd( 4p) 0.00048 0.55140 112 Cl 7 dxy Ryd( 3d) 0.00097 0.87916 113 Cl 7 dxz Ryd( 3d) 0.00033 0.85987 114 Cl 7 dyz Ryd( 3d) 0.00223 0.98058 115 Cl 7 dx2y2 Ryd( 3d) 0.00168 0.95570 116 Cl 7 dz2 Ryd( 3d) 0.00083 0.87816 117 Br 8 S Val( 4S) 1.88532 -0.70791 118 Br 8 S Ryd( 5S) 0.00008 19.02016 119 Br 8 px Val( 4p) 1.91610 -0.31180 120 Br 8 px Ryd( 5p) 0.00031 0.55133 121 Br 8 py Val( 4p) 1.72447 -0.32712 122 Br 8 py Ryd( 5p) 0.00090 0.57111 123 Br 8 pz Val( 4p) 1.86085 -0.31494 124 Br 8 pz Ryd( 5p) 0.00037 0.60617 [ 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 1.42535 9.99912 1.50601 0.06953 11.57465 Al 2 1.19722 9.99935 1.71934 0.08408 11.80278 Br 3 -0.38841 28.00000 7.38675 0.00166 35.38841 Cl 4 -0.43077 9.99969 7.42091 0.01018 17.43077 Cl 5 -0.49210 9.99969 7.48427 0.00814 17.49210 Cl 6 -0.43077 9.99969 7.42091 0.01018 17.43077 Cl 7 -0.49210 9.99969 7.48427 0.00814 17.49210 Br 8 -0.38841 28.00000 7.38675 0.00166 35.38841 ======================================================================= * Total * 0.00000 115.99722 47.80921 0.19357 164.00000 Natural Population -------------------------------------------------------- Effective Core 56.00000 Core 59.99722 ( 99.9954% of 60) Valence 47.80921 ( 99.6025% of 48) Natural Minimal Basis 163.80643 ( 99.8820% of 164) Natural Rydberg Basis 0.19357 ( 0.1180% of 164) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.58)3p( 0.92)3d( 0.05)4p( 0.01) Al 2 [core]3S( 0.69)3p( 1.03)3d( 0.06)4p( 0.03) Br 3 [core]4S( 1.89)4p( 5.50) Cl 4 [core]3S( 1.87)3p( 5.55)3d( 0.01) Cl 5 [core]3S( 1.89)3p( 5.59)3d( 0.01) Cl 6 [core]3S( 1.87)3p( 5.55)3d( 0.01) Cl 7 [core]3S( 1.89)3p( 5.59)3d( 0.01) Br 8 [core]4S( 1.89)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) 1.90 162.95964 1.04036 30 8 0 16 0 4 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 56.00000 Core 59.99720 ( 99.995% of 60) Valence Lewis 46.96243 ( 97.838% of 48) ================== ============================ Total Lewis 162.95964 ( 99.366% of 164) ----------------------------------------------------- Valence non-Lewis 0.84975 ( 0.518% of 164) Rydberg non-Lewis 0.19061 ( 0.116% of 164) ================== ============================ Total non-Lewis 1.04036 ( 0.634% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96759) BD ( 1)Al 1 -Cl 4 ( 11.91%) 0.3452*Al 1 s( 20.11%)p 3.81( 76.55%)d 0.17( 3.34%) 0.0000 -0.0011 0.4482 0.0145 -0.0003 -0.6890 -0.0457 0.0000 0.0000 0.0000 0.0003 -0.5371 -0.0122 0.0000 0.1522 0.0000 0.0836 0.0572 ( 88.09%) 0.9385*Cl 4 s( 21.26%)p 3.70( 78.60%)d 0.01( 0.14%) 0.0000 -0.0002 0.4610 0.0063 0.0000 0.5237 -0.0057 0.0000 0.0000 0.0000 0.0000 0.7153 -0.0005 0.0000 0.0317 0.0000 0.0205 -0.0008 2. (1.97724) BD ( 1)Al 1 -Cl 5 ( 17.38%) 0.4169*Al 1 s( 29.83%)p 2.26( 67.49%)d 0.09( 2.68%) 0.0000 0.0002 -0.5461 0.0090 0.0000 0.0000 0.0000 0.0000 -0.6960 -0.0381 -0.0001 -0.4342 -0.0222 0.0000 0.0000 -0.1187 0.1046 0.0418 ( 82.62%) 0.9090*Cl 5 s( 27.86%)p 2.58( 71.95%)d 0.01( 0.19%) 0.0000 0.0000 -0.5279 0.0004 0.0000 0.0000 0.0000 0.0000 0.7357 -0.0237 0.0000 0.4213 -0.0100 0.0000 0.0000 -0.0326 0.0279 0.0057 3. (1.96759) BD ( 1)Al 1 -Cl 6 ( 11.91%) 0.3452*Al 1 s( 20.11%)p 3.81( 76.55%)d 0.17( 3.34%) 0.0000 -0.0011 0.4482 0.0145 0.0003 0.6890 0.0457 0.0000 0.0000 0.0000 0.0003 -0.5371 -0.0122 0.0000 -0.1522 0.0000 0.0836 0.0572 ( 88.09%) 0.9385*Cl 6 s( 21.26%)p 3.70( 78.60%)d 0.01( 0.14%) 0.0000 -0.0002 0.4610 0.0063 0.0000 -0.5237 0.0057 0.0000 0.0000 0.0000 0.0000 0.7153 -0.0005 0.0000 -0.0317 0.0000 0.0205 -0.0008 4. (1.97724) BD ( 1)Al 1 -Cl 7 ( 17.38%) 0.4169*Al 1 s( 29.83%)p 2.26( 67.49%)d 0.09( 2.68%) 0.0000 -0.0002 0.5461 -0.0090 0.0000 0.0000 0.0000 0.0000 -0.6960 -0.0381 0.0001 0.4342 0.0222 0.0000 0.0000 -0.1187 -0.1046 -0.0418 ( 82.62%) 0.9090*Cl 7 s( 27.86%)p 2.58( 71.95%)d 0.01( 0.19%) 0.0000 0.0000 0.5279 -0.0004 0.0000 0.0000 0.0000 0.0000 0.7357 -0.0237 0.0000 -0.4213 0.0100 0.0000 0.0000 -0.0326 -0.0279 -0.0057 5. (1.96863) BD ( 1)Al 2 -Br 3 ( 21.17%) 0.4601*Al 2 s( 29.74%)p 2.27( 67.54%)d 0.09( 2.72%) 0.0000 0.0001 -0.5453 0.0043 0.0000 0.0000 0.0000 0.0000 -0.6940 -0.0575 0.0000 0.4353 0.0315 0.0000 0.0000 0.1229 0.1034 0.0370 ( 78.83%) 0.8878*Br 3 s( 22.51%)p 3.44( 77.49%) -0.4745 0.0033 0.0000 0.0000 0.7665 0.0229 -0.4321 -0.0109 6. (1.96848) BD ( 1)Al 2 -Cl 4 ( 12.20%) 0.3493*Al 2 s( 20.19%)p 3.79( 76.58%)d 0.16( 3.23%) 0.0000 0.0009 -0.4492 -0.0125 0.0002 0.6890 0.0463 0.0000 0.0000 0.0000 0.0002 -0.5372 -0.0188 0.0000 0.1520 0.0000 -0.0855 -0.0434 ( 87.80%) 0.9370*Cl 4 s( 24.22%)p 3.12( 75.61%)d 0.01( 0.17%) 0.0000 0.0002 -0.4919 -0.0136 0.0000 -0.5200 0.0029 0.0000 0.0000 0.0000 0.0000 0.6969 0.0024 0.0000 0.0348 0.0000 -0.0227 -0.0016 7. (1.96848) BD ( 1)Al 2 -Cl 6 ( 12.20%) 0.3493*Al 2 s( 20.19%)p 3.79( 76.58%)d 0.16( 3.23%) 0.0000 0.0009 -0.4492 -0.0125 -0.0002 -0.6890 -0.0463 0.0000 0.0000 0.0000 0.0002 -0.5372 -0.0188 0.0000 -0.1520 0.0000 -0.0855 -0.0434 ( 87.80%) 0.9370*Cl 6 s( 24.22%)p 3.12( 75.61%)d 0.01( 0.17%) 0.0000 0.0002 -0.4919 -0.0136 0.0000 0.5200 -0.0029 0.0000 0.0000 0.0000 0.0000 0.6969 0.0024 0.0000 -0.0348 0.0000 -0.0227 -0.0016 8. (1.96863) BD ( 1)Al 2 -Br 8 ( 21.17%) 0.4601*Al 2 s( 29.74%)p 2.27( 67.54%)d 0.09( 2.72%) 0.0000 -0.0001 0.5453 -0.0043 0.0000 0.0000 0.0000 0.0000 -0.6940 -0.0575 0.0000 -0.4353 -0.0315 0.0000 0.0000 0.1229 -0.1034 -0.0370 ( 78.83%) 0.8878*Br 8 s( 22.51%)p 3.44( 77.49%) 0.4745 -0.0033 0.0000 0.0000 0.7665 0.0229 0.4321 0.0109 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. (1.99933) CR ( 2)Al 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0002 0.0001 11. (1.99991) CR ( 3)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 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 12. (1.99996) CR ( 4)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 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 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (2.00000) CR ( 1)Al 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99953) CR ( 2)Al 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0009 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 16. (1.99992) CR ( 3)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 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 17. (1.99996) CR ( 4)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99994) CR ( 5)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (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 20. (1.99979) CR ( 2)Cl 4 s(100.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99999) CR ( 4)Cl 4 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 23. (1.99994) 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 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (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 25. (1.99977) CR ( 2)Cl 5 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99999) CR ( 3)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.99995) CR ( 4)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. (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 29. (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 30. (1.99979) CR ( 2)Cl 6 s(100.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. (1.99997) CR ( 3)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. (1.99999) 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 33. (1.99994) CR ( 5)Cl 6 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 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. (2.00000) CR ( 1)Cl 7 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. (1.99977) CR ( 2)Cl 7 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. (1.99999) CR ( 3)Cl 7 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 37. (1.99995) CR ( 4)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. (1.99997) CR ( 5)Cl 7 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. (1.97732) LP ( 1)Br 3 s( 77.47%)p 0.29( 22.53%) 0.8802 0.0016 0.0000 0.0000 0.4196 0.0024 -0.2220 -0.0012 40. (1.92510) LP ( 2)Br 3 s( 0.01%)p99.99( 99.99%) 0.0112 0.0003 0.0000 0.0000 -0.4858 0.0044 -0.8740 0.0074 41. (1.91633) LP ( 3)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9999 -0.0108 0.0000 0.0000 0.0000 0.0000 42. (1.98228) LP ( 1)Cl 4 s( 54.55%)p 0.83( 45.42%)d 0.00( 0.03%) 0.0000 -0.0002 0.7385 -0.0121 -0.0001 -0.6737 0.0042 0.0000 0.0000 0.0000 0.0000 0.0178 0.0002 0.0000 0.0017 0.0000 -0.0154 0.0091 43. (1.95254) LP ( 2)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 -0.0001 0.9997 0.0047 0.0000 0.0000 0.0000 0.0239 0.0000 -0.0007 0.0000 0.0000 44. (1.98544) LP ( 1)Cl 5 s( 72.09%)p 0.39( 27.89%)d 0.00( 0.02%) 0.0000 -0.0003 0.8491 0.0005 0.0000 0.0000 0.0000 0.0001 0.4673 -0.0073 0.0001 0.2460 -0.0035 0.0000 0.0000 -0.0092 0.0084 0.0018 45. (1.93370) LP ( 2)Cl 5 s( 0.03%)p99.99( 99.91%)d 2.47( 0.06%) 0.0000 0.0000 0.0159 -0.0004 0.0000 0.0000 0.0000 0.0000 -0.4881 -0.0052 0.0000 0.8722 0.0097 0.0000 0.0000 -0.0122 -0.0106 -0.0190 46. (1.92657) LP ( 3)Cl 5 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0117 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0218 -0.0124 0.0000 0.0000 0.0000 47. (1.98228) LP ( 1)Cl 6 s( 54.55%)p 0.83( 45.42%)d 0.00( 0.03%) 0.0000 -0.0002 0.7385 -0.0121 0.0001 0.6737 -0.0042 0.0000 0.0000 0.0000 0.0000 0.0178 0.0002 0.0000 -0.0017 0.0000 -0.0154 0.0091 48. (1.95254) 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 0.0000 0.0000 0.0000 -0.0001 0.9997 0.0047 0.0000 0.0000 0.0000 -0.0239 0.0000 -0.0007 0.0000 0.0000 49. (1.98544) LP ( 1)Cl 7 s( 72.09%)p 0.39( 27.89%)d 0.00( 0.02%) 0.0000 -0.0003 0.8491 0.0005 0.0000 0.0000 0.0000 -0.0001 -0.4673 0.0073 0.0001 0.2460 -0.0035 0.0000 0.0000 0.0092 0.0084 0.0018 50. (1.93370) LP ( 2)Cl 7 s( 0.03%)p99.99( 99.91%)d 2.47( 0.06%) 0.0000 0.0000 0.0159 -0.0004 0.0000 0.0000 0.0000 0.0000 0.4881 0.0052 0.0000 0.8722 0.0097 0.0000 0.0000 0.0122 -0.0106 -0.0190 51. (1.92657) LP ( 3)Cl 7 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0117 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0218 -0.0124 0.0000 0.0000 0.0000 52. (1.97732) LP ( 1)Br 8 s( 77.47%)p 0.29( 22.53%) 0.8802 0.0016 0.0000 0.0000 -0.4196 -0.0024 -0.2220 -0.0012 53. (1.92510) LP ( 2)Br 8 s( 0.01%)p99.99( 99.99%) 0.0112 0.0003 0.0000 0.0000 0.4858 -0.0044 -0.8740 0.0074 54. (1.91633) LP ( 3)Br 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9999 -0.0108 0.0000 0.0000 0.0000 0.0000 55. (0.02485) RY*( 1)Al 1 s( 0.11%)p99.99( 14.23%)d99.99( 85.66%) 0.0000 0.0000 0.0291 0.0149 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2047 -0.3169 0.0000 0.0000 0.0000 0.6832 0.6244 56. (0.02180) RY*( 2)Al 1 s( 0.00%)p 1.00( 17.15%)d 4.83( 82.85%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.2242 -0.3482 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9102 0.0000 0.0000 0.0000 57. (0.01787) RY*( 3)Al 1 s( 0.00%)p 1.00( 23.47%)d 3.26( 76.53%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1740 0.4521 0.0000 0.0000 0.0000 0.0000 0.0000 0.8748 0.0000 0.0000 58. (0.00891) RY*( 4)Al 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 59. (0.00355) RY*( 5)Al 1 s( 0.00%)p 1.00( 79.35%)d 0.26( 20.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0287 0.8903 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4544 0.0000 0.0000 60. (0.00320) RY*( 6)Al 1 s( 0.24%)p99.99( 36.10%)d99.99( 63.66%) 0.0000 0.0000 -0.0266 0.0410 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0160 0.6006 0.0000 0.0000 0.0000 -0.3648 0.7096 61. (0.00209) RY*( 7)Al 1 s( 0.00%)p 1.00( 87.49%)d 0.14( 12.51%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0161 0.9352 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3537 0.0000 0.0000 0.0000 62. (0.00161) RY*( 8)Al 1 s( 12.16%)p 3.97( 48.33%)d 3.25( 39.52%) 0.0000 0.0000 -0.0160 0.3483 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0469 -0.6936 0.0000 0.0000 0.0000 -0.5655 0.2746 63. (0.00047) RY*( 9)Al 1 s( 87.62%)p 0.07( 5.81%)d 0.08( 6.57%) 0.0000 0.0000 0.0033 0.9361 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0400 0.2376 0.0000 0.0000 0.0000 0.2109 -0.1458 64. (0.02703) RY*( 1)Al 2 s( 0.21%)p99.99( 27.22%)d99.99( 72.57%) 0.0000 0.0000 0.0346 0.0298 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1957 0.4837 0.0000 0.0000 0.0000 0.6693 0.5270 65. (0.02409) RY*( 2)Al 2 s( 0.00%)p 1.00( 47.07%)d 1.12( 52.93%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1837 -0.6611 0.0000 0.0000 0.0000 0.0000 0.0000 0.7275 0.0000 0.0000 66. (0.02377) RY*( 3)Al 2 s( 0.00%)p 1.00( 22.60%)d 3.42( 77.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2223 0.4203 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8797 0.0000 0.0000 0.0000 67. (0.00860) RY*( 4)Al 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 68. (0.00597) RY*( 5)Al 2 s( 0.00%)p 1.00( 55.95%)d 0.79( 44.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0557 0.7459 0.0000 0.0000 0.0000 0.0000 0.0000 0.6637 0.0000 0.0000 69. (0.00465) RY*( 6)Al 2 s( 15.89%)p 2.04( 32.45%)d 3.25( 51.67%) 0.0000 0.0000 0.0109 0.3984 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0014 0.5696 0.0000 0.0000 0.0000 0.1268 -0.7075 70. (0.00267) RY*( 7)Al 2 s( 10.10%)p 2.31( 23.32%)d 6.59( 66.58%) 0.0000 0.0000 -0.0183 0.3173 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0649 0.4785 0.0000 0.0000 0.0000 -0.6869 0.4404 71. (0.00229) RY*( 8)Al 2 s( 0.00%)p 1.00( 82.02%)d 0.22( 17.98%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0328 0.9050 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4241 0.0000 0.0000 0.0000 72. (0.00086) RY*( 9)Al 2 s( 73.94%)p 0.29( 21.13%)d 0.07( 4.94%) 0.0000 0.0000 -0.0071 0.8598 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0365 -0.4582 0.0000 0.0000 0.0000 0.1680 0.1454 73. (0.00009) RY*( 1)Br 3 s( 0.00%)p 1.00(100.00%) 74. (0.00009) RY*( 2)Br 3 s( 46.41%)p 1.15( 53.59%) 75. (0.00006) RY*( 3)Br 3 s( 0.03%)p99.99( 99.97%) 76. (0.00002) RY*( 4)Br 3 s( 53.57%)p 0.87( 46.43%) 77. (0.00069) RY*( 1)Cl 4 s( 64.71%)p 0.50( 32.67%)d 0.04( 2.61%) 0.0000 0.0000 -0.0007 0.8044 0.0000 -0.0163 0.4794 0.0000 0.0000 0.0000 0.0000 0.0053 -0.3108 0.0000 0.0042 0.0000 0.1137 -0.1148 78. (0.00041) RY*( 2)Cl 4 s( 0.11%)p63.29( 7.06%)d99.99( 92.83%) 0.0000 0.0000 -0.0004 0.0334 0.0000 0.0236 0.2646 0.0000 0.0000 0.0000 0.0000 0.0019 0.0006 0.0000 -0.0156 0.0000 -0.5417 0.7966 79. (0.00031) RY*( 3)Cl 4 s( 0.00%)p 1.00( 8.21%)d11.19( 91.79%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0049 -0.2864 0.0000 0.0000 0.0000 -0.1201 0.0000 0.9505 0.0000 0.0000 80. (0.00021) RY*( 4)Cl 4 s( 9.79%)p 3.15( 30.82%)d 6.07( 59.39%) 0.0000 0.0000 -0.0025 0.3129 0.0000 -0.0108 -0.1965 0.0000 0.0000 0.0000 0.0000 -0.0318 0.5182 0.0000 0.7021 0.0000 0.2283 0.2211 81. (0.00017) RY*( 5)Cl 4 s( 0.00%)p 1.00( 5.06%)d18.75( 94.94%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0238 0.2238 0.0000 0.0000 0.0000 0.9560 0.0000 0.1884 0.0000 0.0000 82. (0.00015) RY*( 6)Cl 4 s( 4.00%)p15.46( 61.83%)d 8.54( 34.17%) 0.0000 0.0000 0.0012 0.2000 0.0000 -0.0025 0.1537 0.0000 0.0000 0.0000 0.0000 0.0273 0.7706 0.0000 -0.5772 0.0000 -0.0262 -0.0891 83. (0.00011) RY*( 7)Cl 4 s( 0.00%)p 1.00( 86.79%)d 0.15( 13.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0022 0.9316 0.0000 0.0000 0.0000 -0.2667 0.0000 0.2470 0.0000 0.0000 84. (0.00007) RY*( 8)Cl 4 s( 5.52%)p 5.56( 30.70%)d11.55( 63.78%) 85. (0.00003) RY*( 9)Cl 4 s( 15.84%)p 2.35( 37.30%)d 2.96( 46.86%) 86. (0.00022) RY*( 1)Cl 5 s( 63.00%)p 0.31( 19.82%)d 0.27( 17.18%) 0.0000 0.0000 0.0002 0.7937 0.0000 0.0000 0.0000 0.0000 -0.0090 -0.0938 0.0000 0.0105 -0.4349 0.0000 0.0000 0.3228 0.1740 0.1933 87. (0.00015) RY*( 2)Cl 5 s( 1.47%)p14.00( 20.56%)d53.07( 77.97%) 0.0000 0.0000 -0.0045 0.1211 0.0000 0.0000 0.0000 0.0000 0.0207 0.1361 0.0000 -0.0055 -0.4321 0.0000 0.0000 -0.1389 -0.6263 -0.6068 88. (0.00013) RY*( 3)Cl 5 s( 0.35%)p99.99( 56.04%)d99.99( 43.61%) 0.0000 0.0000 -0.0124 0.0575 0.0000 0.0000 0.0000 0.0000 0.0366 0.6797 0.0000 0.0285 0.3102 0.0000 0.0000 0.5588 -0.3200 0.1465 89. (0.00009) RY*( 4)Cl 5 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 90. (0.00008) RY*( 5)Cl 5 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 91. (0.00004) RY*( 6)Cl 5 s( 5.56%)p12.57( 69.83%)d 4.43( 24.61%) 92. (0.00001) RY*( 7)Cl 5 s( 28.87%)p 0.97( 28.08%)d 1.49( 43.05%) 93. (0.00001) RY*( 8)Cl 5 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 94. (0.00000) RY*( 9)Cl 5 s( 0.77%)p 7.64( 5.91%)d99.99( 93.32%) 95. (0.00069) RY*( 1)Cl 6 s( 64.71%)p 0.50( 32.67%)d 0.04( 2.61%) 0.0000 0.0000 -0.0007 0.8044 0.0000 0.0163 -0.4794 0.0000 0.0000 0.0000 0.0000 0.0053 -0.3108 0.0000 -0.0042 0.0000 0.1137 -0.1148 96. (0.00041) RY*( 2)Cl 6 s( 0.11%)p63.29( 7.06%)d99.99( 92.83%) 0.0000 0.0000 -0.0004 0.0334 0.0000 -0.0236 -0.2646 0.0000 0.0000 0.0000 0.0000 0.0019 0.0006 0.0000 0.0156 0.0000 -0.5417 0.7966 97. (0.00031) RY*( 3)Cl 6 s( 0.00%)p 1.00( 8.21%)d11.19( 91.79%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0049 -0.2864 0.0000 0.0000 0.0000 0.1201 0.0000 0.9505 0.0000 0.0000 98. (0.00021) RY*( 4)Cl 6 s( 9.79%)p 3.15( 30.82%)d 6.07( 59.39%) 0.0000 0.0000 -0.0025 0.3129 0.0000 0.0108 0.1965 0.0000 0.0000 0.0000 0.0000 -0.0318 0.5182 0.0000 -0.7021 0.0000 0.2283 0.2211 99. (0.00017) RY*( 5)Cl 6 s( 0.00%)p 1.00( 5.06%)d18.75( 94.94%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0238 -0.2238 0.0000 0.0000 0.0000 0.9560 0.0000 -0.1884 0.0000 0.0000 100. (0.00015) RY*( 6)Cl 6 s( 4.00%)p15.46( 61.83%)d 8.54( 34.17%) 0.0000 0.0000 0.0012 0.2000 0.0000 0.0025 -0.1537 0.0000 0.0000 0.0000 0.0000 0.0273 0.7706 0.0000 0.5772 0.0000 -0.0262 -0.0891 101. (0.00011) RY*( 7)Cl 6 s( 0.00%)p 1.00( 86.79%)d 0.15( 13.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0022 0.9316 0.0000 0.0000 0.0000 0.2667 0.0000 0.2470 0.0000 0.0000 102. (0.00007) RY*( 8)Cl 6 s( 5.52%)p 5.56( 30.70%)d11.55( 63.78%) 103. (0.00003) RY*( 9)Cl 6 s( 15.84%)p 2.35( 37.30%)d 2.96( 46.86%) 104. (0.00022) RY*( 1)Cl 7 s( 63.00%)p 0.31( 19.82%)d 0.27( 17.18%) 0.0000 0.0000 0.0002 0.7937 0.0000 0.0000 0.0000 0.0000 0.0090 0.0938 0.0000 0.0105 -0.4349 0.0000 0.0000 -0.3228 0.1740 0.1933 105. (0.00015) RY*( 2)Cl 7 s( 1.47%)p14.00( 20.56%)d53.07( 77.97%) 0.0000 0.0000 -0.0045 0.1211 0.0000 0.0000 0.0000 0.0000 -0.0207 -0.1361 0.0000 -0.0055 -0.4321 0.0000 0.0000 0.1389 -0.6263 -0.6068 106. (0.00013) RY*( 3)Cl 7 s( 0.35%)p99.99( 56.04%)d99.99( 43.61%) 0.0000 0.0000 -0.0124 0.0575 0.0000 0.0000 0.0000 0.0000 -0.0366 -0.6797 0.0000 0.0285 0.3102 0.0000 0.0000 -0.5588 -0.3200 0.1465 107. (0.00009) RY*( 4)Cl 7 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 108. (0.00008) RY*( 5)Cl 7 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 109. (0.00004) RY*( 6)Cl 7 s( 5.56%)p12.57( 69.83%)d 4.43( 24.61%) 110. (0.00001) RY*( 7)Cl 7 s( 28.87%)p 0.97( 28.08%)d 1.49( 43.05%) 111. (0.00001) RY*( 8)Cl 7 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 112. (0.00000) RY*( 9)Cl 7 s( 0.77%)p 7.64( 5.91%)d99.99( 93.32%) 113. (0.00009) RY*( 1)Br 8 s( 0.00%)p 1.00(100.00%) 114. (0.00009) RY*( 2)Br 8 s( 46.41%)p 1.15( 53.59%) 115. (0.00006) RY*( 3)Br 8 s( 0.03%)p99.99( 99.97%) 116. (0.00002) RY*( 4)Br 8 s( 53.57%)p 0.87( 46.43%) 117. (0.12375) BD*( 1)Al 1 -Cl 4 ( 88.09%) 0.9385*Al 1 s( 20.11%)p 3.81( 76.55%)d 0.17( 3.34%) 0.0000 -0.0011 0.4482 0.0145 -0.0003 -0.6890 -0.0457 0.0000 0.0000 0.0000 0.0003 -0.5371 -0.0122 0.0000 0.1522 0.0000 0.0836 0.0572 ( 11.91%) -0.3452*Cl 4 s( 21.26%)p 3.70( 78.60%)d 0.01( 0.14%) 0.0000 -0.0002 0.4610 0.0063 0.0000 0.5237 -0.0057 0.0000 0.0000 0.0000 0.0000 0.7153 -0.0005 0.0000 0.0317 0.0000 0.0205 -0.0008 118. (0.07090) BD*( 1)Al 1 -Cl 5 ( 82.62%) 0.9090*Al 1 s( 29.83%)p 2.26( 67.49%)d 0.09( 2.68%) 0.0000 0.0002 -0.5461 0.0090 0.0000 0.0000 0.0000 0.0000 -0.6960 -0.0381 -0.0001 -0.4342 -0.0222 0.0000 0.0000 -0.1187 0.1046 0.0418 ( 17.38%) -0.4169*Cl 5 s( 27.86%)p 2.58( 71.95%)d 0.01( 0.19%) 0.0000 0.0000 -0.5279 0.0004 0.0000 0.0000 0.0000 0.0000 0.7357 -0.0237 0.0000 0.4213 -0.0100 0.0000 0.0000 -0.0326 0.0279 0.0057 119. (0.12375) BD*( 1)Al 1 -Cl 6 ( 88.09%) 0.9385*Al 1 s( 20.11%)p 3.81( 76.55%)d 0.17( 3.34%) 0.0000 -0.0011 0.4482 0.0145 0.0003 0.6890 0.0457 0.0000 0.0000 0.0000 0.0003 -0.5371 -0.0122 0.0000 -0.1522 0.0000 0.0836 0.0572 ( 11.91%) -0.3452*Cl 6 s( 21.26%)p 3.70( 78.60%)d 0.01( 0.14%) 0.0000 -0.0002 0.4610 0.0063 0.0000 -0.5237 0.0057 0.0000 0.0000 0.0000 0.0000 0.7153 -0.0005 0.0000 -0.0317 0.0000 0.0205 -0.0008 120. (0.07090) BD*( 1)Al 1 -Cl 7 ( 82.62%) 0.9090*Al 1 s( 29.83%)p 2.26( 67.49%)d 0.09( 2.68%) 0.0000 -0.0002 0.5461 -0.0090 0.0000 0.0000 0.0000 0.0000 -0.6960 -0.0381 0.0001 0.4342 0.0222 0.0000 0.0000 -0.1187 -0.1046 -0.0418 ( 17.38%) -0.4169*Cl 7 s( 27.86%)p 2.58( 71.95%)d 0.01( 0.19%) 0.0000 0.0000 0.5279 -0.0004 0.0000 0.0000 0.0000 0.0000 0.7357 -0.0237 0.0000 -0.4213 0.0100 0.0000 0.0000 -0.0326 -0.0279 -0.0057 121. (0.08312) BD*( 1)Al 2 -Br 3 ( 78.83%) 0.8878*Al 2 s( 29.74%)p 2.27( 67.54%)d 0.09( 2.72%) 0.0000 0.0001 -0.5453 0.0043 0.0000 0.0000 0.0000 0.0000 -0.6940 -0.0575 0.0000 0.4353 0.0315 0.0000 0.0000 0.1229 0.1034 0.0370 ( 21.17%) -0.4601*Br 3 s( 22.51%)p 3.44( 77.49%) -0.4745 0.0033 0.0000 0.0000 0.7665 0.0229 -0.4321 -0.0109 122. (0.14711) BD*( 1)Al 2 -Cl 4 ( 87.80%) 0.9370*Al 2 s( 20.19%)p 3.79( 76.58%)d 0.16( 3.23%) 0.0000 0.0009 -0.4492 -0.0125 0.0002 0.6890 0.0463 0.0000 0.0000 0.0000 0.0002 -0.5372 -0.0188 0.0000 0.1520 0.0000 -0.0855 -0.0434 ( 12.20%) -0.3493*Cl 4 s( 24.22%)p 3.12( 75.61%)d 0.01( 0.17%) 0.0000 0.0002 -0.4919 -0.0136 0.0000 -0.5200 0.0029 0.0000 0.0000 0.0000 0.0000 0.6969 0.0024 0.0000 0.0348 0.0000 -0.0227 -0.0016 123. (0.14711) BD*( 1)Al 2 -Cl 6 ( 87.80%) 0.9370*Al 2 s( 20.19%)p 3.79( 76.58%)d 0.16( 3.23%) 0.0000 0.0009 -0.4492 -0.0125 -0.0002 -0.6890 -0.0463 0.0000 0.0000 0.0000 0.0002 -0.5372 -0.0188 0.0000 -0.1520 0.0000 -0.0855 -0.0434 ( 12.20%) -0.3493*Cl 6 s( 24.22%)p 3.12( 75.61%)d 0.01( 0.17%) 0.0000 0.0002 -0.4919 -0.0136 0.0000 0.5200 -0.0029 0.0000 0.0000 0.0000 0.0000 0.6969 0.0024 0.0000 -0.0348 0.0000 -0.0227 -0.0016 124. (0.08312) BD*( 1)Al 2 -Br 8 ( 78.83%) 0.8878*Al 2 s( 29.74%)p 2.27( 67.54%)d 0.09( 2.72%) 0.0000 -0.0001 0.5453 -0.0043 0.0000 0.0000 0.0000 0.0000 -0.6940 -0.0575 0.0000 -0.4353 -0.0315 0.0000 0.0000 0.1229 -0.1034 -0.0370 ( 21.17%) -0.4601*Br 8 s( 22.51%)p 3.44( 77.49%) 0.4745 -0.0033 0.0000 0.0000 0.7665 0.0229 0.4321 0.0109 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 4 134.9 180.0 126.8 180.0 8.1 35.9 0.0 9.2 2. BD ( 1)Al 1 -Cl 5 60.9 90.0 58.1 90.0 2.7 -- -- -- 3. BD ( 1)Al 1 -Cl 6 134.9 0.0 126.8 0.0 8.1 35.9 180.0 9.2 4. BD ( 1)Al 1 -Cl 7 60.9 270.0 58.1 270.0 2.7 -- -- -- 5. BD ( 1)Al 2 -Br 3 119.2 90.0 121.9 90.0 2.6 -- -- -- 6. BD ( 1)Al 2 -Cl 4 45.0 180.0 52.9 180.0 7.9 143.5 0.0 8.5 7. BD ( 1)Al 2 -Cl 6 45.0 0.0 52.9 0.0 7.9 143.5 180.0 8.5 8. BD ( 1)Al 2 -Br 8 119.2 270.0 121.9 270.0 2.6 -- -- -- 40. LP ( 2)Br 3 -- -- 150.9 270.0 -- -- -- -- 41. LP ( 3)Br 3 -- -- 90.0 0.0 -- -- -- -- 42. LP ( 1)Cl 4 -- -- 88.5 180.0 -- -- -- -- 43. LP ( 2)Cl 4 -- -- 90.0 90.0 -- -- -- -- 44. LP ( 1)Cl 5 -- -- 62.2 90.0 -- -- -- -- 45. LP ( 2)Cl 5 -- -- 29.2 270.0 -- -- -- -- 46. LP ( 3)Cl 5 -- -- 90.0 0.0 -- -- -- -- 47. LP ( 1)Cl 6 -- -- 88.5 0.0 -- -- -- -- 48. LP ( 2)Cl 6 -- -- 90.0 90.0 -- -- -- -- 49. LP ( 1)Cl 7 -- -- 62.2 270.0 -- -- -- -- 50. LP ( 2)Cl 7 -- -- 29.2 90.0 -- -- -- -- 51. LP ( 3)Cl 7 -- -- 90.0 0.0 -- -- -- -- 53. LP ( 2)Br 8 -- -- 150.9 90.0 -- -- -- -- 54. LP ( 3)Br 8 -- -- 90.0 0.0 -- -- -- -- 117. BD*( 1)Al 1 -Cl 4 134.9 180.0 126.8 180.0 8.1 35.9 0.0 9.2 119. BD*( 1)Al 1 -Cl 6 134.9 0.0 126.8 0.0 8.1 35.9 180.0 9.2 122. BD*( 1)Al 2 -Cl 4 45.0 180.0 52.9 180.0 7.9 143.5 0.0 8.5 123. BD*( 1)Al 2 -Cl 6 45.0 0.0 52.9 0.0 7.9 143.5 180.0 8.5 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Al 1 -Cl 4 / 64. RY*( 1)Al 2 0.66 1.10 0.024 1. BD ( 1)Al 1 -Cl 4 / 69. RY*( 6)Al 2 0.76 0.99 0.025 1. BD ( 1)Al 1 -Cl 4 / 71. RY*( 8)Al 2 0.56 0.88 0.020 1. BD ( 1)Al 1 -Cl 4 /118. BD*( 1)Al 1 -Cl 5 1.11 0.78 0.026 1. BD ( 1)Al 1 -Cl 4 /119. BD*( 1)Al 1 -Cl 6 2.70 0.69 0.040 1. BD ( 1)Al 1 -Cl 4 /120. BD*( 1)Al 1 -Cl 7 1.11 0.78 0.026 1. BD ( 1)Al 1 -Cl 4 /121. BD*( 1)Al 2 -Br 3 0.69 0.75 0.021 1. BD ( 1)Al 1 -Cl 4 /122. BD*( 1)Al 2 -Cl 4 0.90 0.68 0.023 1. BD ( 1)Al 1 -Cl 4 /123. BD*( 1)Al 2 -Cl 6 2.55 0.68 0.038 1. BD ( 1)Al 1 -Cl 4 /124. BD*( 1)Al 2 -Br 8 0.69 0.75 0.021 2. BD ( 1)Al 1 -Cl 5 / 57. RY*( 3)Al 1 0.72 1.15 0.026 2. BD ( 1)Al 1 -Cl 5 /117. BD*( 1)Al 1 -Cl 4 1.77 0.75 0.033 2. BD ( 1)Al 1 -Cl 5 /119. BD*( 1)Al 1 -Cl 6 1.77 0.75 0.033 2. BD ( 1)Al 1 -Cl 5 /120. BD*( 1)Al 1 -Cl 7 0.78 0.83 0.023 3. BD ( 1)Al 1 -Cl 6 / 64. RY*( 1)Al 2 0.66 1.10 0.024 3. BD ( 1)Al 1 -Cl 6 / 69. RY*( 6)Al 2 0.76 0.99 0.025 3. BD ( 1)Al 1 -Cl 6 / 71. RY*( 8)Al 2 0.56 0.88 0.020 3. BD ( 1)Al 1 -Cl 6 /117. BD*( 1)Al 1 -Cl 4 2.70 0.69 0.040 3. BD ( 1)Al 1 -Cl 6 /118. BD*( 1)Al 1 -Cl 5 1.11 0.78 0.026 3. BD ( 1)Al 1 -Cl 6 /120. BD*( 1)Al 1 -Cl 7 1.11 0.78 0.026 3. BD ( 1)Al 1 -Cl 6 /121. BD*( 1)Al 2 -Br 3 0.69 0.75 0.021 3. BD ( 1)Al 1 -Cl 6 /122. BD*( 1)Al 2 -Cl 4 2.55 0.68 0.038 3. BD ( 1)Al 1 -Cl 6 /123. BD*( 1)Al 2 -Cl 6 0.90 0.68 0.023 3. BD ( 1)Al 1 -Cl 6 /124. BD*( 1)Al 2 -Br 8 0.69 0.75 0.021 4. BD ( 1)Al 1 -Cl 7 / 57. RY*( 3)Al 1 0.72 1.15 0.026 4. BD ( 1)Al 1 -Cl 7 /117. BD*( 1)Al 1 -Cl 4 1.77 0.75 0.033 4. BD ( 1)Al 1 -Cl 7 /118. BD*( 1)Al 1 -Cl 5 0.78 0.83 0.023 4. BD ( 1)Al 1 -Cl 7 /119. BD*( 1)Al 1 -Cl 6 1.77 0.75 0.033 5. BD ( 1)Al 2 -Br 3 /122. BD*( 1)Al 2 -Cl 4 2.73 0.58 0.036 5. BD ( 1)Al 2 -Br 3 /123. BD*( 1)Al 2 -Cl 6 2.73 0.58 0.036 5. BD ( 1)Al 2 -Br 3 /124. BD*( 1)Al 2 -Br 8 1.92 0.65 0.032 6. BD ( 1)Al 2 -Cl 4 / 60. RY*( 6)Al 1 0.51 1.03 0.021 6. BD ( 1)Al 2 -Cl 4 / 61. RY*( 7)Al 1 0.56 0.88 0.020 6. BD ( 1)Al 2 -Cl 4 / 66. RY*( 3)Al 2 0.61 1.14 0.024 6. BD ( 1)Al 2 -Cl 4 /117. BD*( 1)Al 1 -Cl 4 0.84 0.72 0.023 6. BD ( 1)Al 2 -Cl 4 /118. BD*( 1)Al 1 -Cl 5 0.61 0.80 0.020 6. BD ( 1)Al 2 -Cl 4 /119. BD*( 1)Al 1 -Cl 6 2.00 0.72 0.035 6. BD ( 1)Al 2 -Cl 4 /120. BD*( 1)Al 1 -Cl 7 0.61 0.80 0.020 6. BD ( 1)Al 2 -Cl 4 /121. BD*( 1)Al 2 -Br 3 1.14 0.77 0.027 6. BD ( 1)Al 2 -Cl 4 /123. BD*( 1)Al 2 -Cl 6 3.09 0.70 0.043 6. BD ( 1)Al 2 -Cl 4 /124. BD*( 1)Al 2 -Br 8 1.14 0.77 0.027 7. BD ( 1)Al 2 -Cl 6 / 60. RY*( 6)Al 1 0.51 1.03 0.021 7. BD ( 1)Al 2 -Cl 6 / 61. RY*( 7)Al 1 0.56 0.88 0.020 7. BD ( 1)Al 2 -Cl 6 / 66. RY*( 3)Al 2 0.61 1.14 0.024 7. BD ( 1)Al 2 -Cl 6 /117. BD*( 1)Al 1 -Cl 4 2.00 0.72 0.035 7. BD ( 1)Al 2 -Cl 6 /118. BD*( 1)Al 1 -Cl 5 0.61 0.80 0.020 7. BD ( 1)Al 2 -Cl 6 /119. BD*( 1)Al 1 -Cl 6 0.84 0.72 0.023 7. BD ( 1)Al 2 -Cl 6 /120. BD*( 1)Al 1 -Cl 7 0.61 0.80 0.020 7. BD ( 1)Al 2 -Cl 6 /121. BD*( 1)Al 2 -Br 3 1.14 0.77 0.027 7. BD ( 1)Al 2 -Cl 6 /122. BD*( 1)Al 2 -Cl 4 3.09 0.70 0.043 7. BD ( 1)Al 2 -Cl 6 /124. BD*( 1)Al 2 -Br 8 1.14 0.77 0.027 8. BD ( 1)Al 2 -Br 8 /121. BD*( 1)Al 2 -Br 3 1.92 0.65 0.032 8. BD ( 1)Al 2 -Br 8 /122. BD*( 1)Al 2 -Cl 4 2.73 0.58 0.036 8. BD ( 1)Al 2 -Br 8 /123. BD*( 1)Al 2 -Cl 6 2.73 0.58 0.036 10. CR ( 2)Al 1 /122. BD*( 1)Al 2 -Cl 4 1.08 4.79 0.067 10. CR ( 2)Al 1 /123. BD*( 1)Al 2 -Cl 6 1.08 4.79 0.067 15. CR ( 2)Al 2 /117. BD*( 1)Al 1 -Cl 4 0.80 4.81 0.057 15. CR ( 2)Al 2 /119. BD*( 1)Al 1 -Cl 6 0.80 4.81 0.057 20. CR ( 2)Cl 4 / 56. RY*( 2)Al 1 0.63 10.53 0.073 20. CR ( 2)Cl 4 / 64. RY*( 1)Al 2 0.60 10.56 0.072 20. CR ( 2)Cl 4 / 66. RY*( 3)Al 2 0.81 10.58 0.083 25. CR ( 2)Cl 5 / 55. RY*( 1)Al 1 0.55 10.20 0.067 25. CR ( 2)Cl 5 / 57. RY*( 3)Al 1 1.44 10.20 0.109 25. CR ( 2)Cl 5 / 59. RY*( 5)Al 1 0.62 10.01 0.071 30. CR ( 2)Cl 6 / 56. RY*( 2)Al 1 0.63 10.53 0.073 30. CR ( 2)Cl 6 / 64. RY*( 1)Al 2 0.60 10.56 0.072 30. CR ( 2)Cl 6 / 66. RY*( 3)Al 2 0.81 10.58 0.083 35. CR ( 2)Cl 7 / 55. RY*( 1)Al 1 0.55 10.20 0.067 35. CR ( 2)Cl 7 / 57. RY*( 3)Al 1 1.44 10.20 0.109 35. CR ( 2)Cl 7 / 59. RY*( 5)Al 1 0.62 10.01 0.071 39. LP ( 1)Br 3 / 64. RY*( 1)Al 2 0.67 1.06 0.024 39. LP ( 1)Br 3 / 65. RY*( 2)Al 2 3.07 1.09 0.052 39. LP ( 1)Br 3 / 68. RY*( 5)Al 2 0.78 0.93 0.024 39. LP ( 1)Br 3 / 74. RY*( 2)Br 3 1.29 10.96 0.107 39. LP ( 1)Br 3 / 76. RY*( 4)Br 3 1.29 9.88 0.101 39. LP ( 1)Br 3 /124. BD*( 1)Al 2 -Br 8 1.12 0.71 0.026 40. LP ( 2)Br 3 / 64. RY*( 1)Al 2 2.06 0.75 0.035 40. LP ( 2)Br 3 / 65. RY*( 2)Al 2 0.96 0.78 0.025 40. LP ( 2)Br 3 /114. RY*( 2)Br 8 0.89 10.65 0.089 40. LP ( 2)Br 3 /116. RY*( 4)Br 8 0.82 9.57 0.081 40. LP ( 2)Br 3 /122. BD*( 1)Al 2 -Cl 4 2.99 0.33 0.028 40. LP ( 2)Br 3 /123. BD*( 1)Al 2 -Cl 6 2.99 0.33 0.028 40. LP ( 2)Br 3 /124. BD*( 1)Al 2 -Br 8 7.18 0.40 0.048 41. LP ( 3)Br 3 / 66. RY*( 3)Al 2 0.95 0.77 0.025 41. LP ( 3)Br 3 / 67. RY*( 4)Al 2 1.47 0.73 0.030 41. LP ( 3)Br 3 /122. BD*( 1)Al 2 -Cl 4 5.97 0.33 0.040 41. LP ( 3)Br 3 /123. BD*( 1)Al 2 -Cl 6 5.97 0.33 0.040 42. LP ( 1)Cl 4 / 56. RY*( 2)Al 1 0.86 1.21 0.029 42. LP ( 1)Cl 4 / 64. RY*( 1)Al 2 0.64 1.25 0.025 42. LP ( 1)Cl 4 / 66. RY*( 3)Al 2 1.14 1.27 0.034 43. LP ( 2)Cl 4 / 65. RY*( 2)Al 2 1.28 0.87 0.030 43. LP ( 2)Cl 4 / 74. RY*( 2)Br 3 0.54 10.74 0.068 43. LP ( 2)Cl 4 / 76. RY*( 4)Br 3 0.51 9.66 0.064 43. LP ( 2)Cl 4 /114. RY*( 2)Br 8 0.54 10.74 0.068 43. LP ( 2)Cl 4 /116. RY*( 4)Br 8 0.51 9.66 0.064 43. LP ( 2)Cl 4 /118. BD*( 1)Al 1 -Cl 5 2.65 0.51 0.033 43. LP ( 2)Cl 4 /120. BD*( 1)Al 1 -Cl 7 2.65 0.51 0.033 43. LP ( 2)Cl 4 /121. BD*( 1)Al 2 -Br 3 3.38 0.49 0.036 43. LP ( 2)Cl 4 /124. BD*( 1)Al 2 -Br 8 3.38 0.49 0.036 44. LP ( 1)Cl 5 / 55. RY*( 1)Al 1 0.63 1.32 0.026 44. LP ( 1)Cl 5 / 57. RY*( 3)Al 1 1.48 1.33 0.039 44. LP ( 1)Cl 5 / 59. RY*( 5)Al 1 0.95 1.13 0.029 44. LP ( 1)Cl 5 /120. BD*( 1)Al 1 -Cl 7 1.07 1.01 0.030 45. LP ( 2)Cl 5 / 55. RY*( 1)Al 1 2.22 0.77 0.037 45. LP ( 2)Cl 5 / 57. RY*( 3)Al 1 0.61 0.77 0.020 45. LP ( 2)Cl 5 /117. BD*( 1)Al 1 -Cl 4 2.87 0.38 0.030 45. LP ( 2)Cl 5 /119. BD*( 1)Al 1 -Cl 6 2.87 0.38 0.030 45. LP ( 2)Cl 5 /120. BD*( 1)Al 1 -Cl 7 6.23 0.46 0.048 46. LP ( 3)Cl 5 / 56. RY*( 2)Al 1 1.28 0.75 0.028 46. LP ( 3)Cl 5 / 58. RY*( 4)Al 1 1.81 0.76 0.034 46. LP ( 3)Cl 5 /117. BD*( 1)Al 1 -Cl 4 6.18 0.38 0.044 46. LP ( 3)Cl 5 /119. BD*( 1)Al 1 -Cl 6 6.18 0.38 0.044 47. LP ( 1)Cl 6 / 56. RY*( 2)Al 1 0.86 1.21 0.029 47. LP ( 1)Cl 6 / 64. RY*( 1)Al 2 0.64 1.25 0.025 47. LP ( 1)Cl 6 / 66. RY*( 3)Al 2 1.14 1.27 0.034 48. LP ( 2)Cl 6 / 65. RY*( 2)Al 2 1.28 0.87 0.030 48. LP ( 2)Cl 6 / 74. RY*( 2)Br 3 0.54 10.74 0.068 48. LP ( 2)Cl 6 / 76. RY*( 4)Br 3 0.51 9.66 0.064 48. LP ( 2)Cl 6 /114. RY*( 2)Br 8 0.54 10.74 0.068 48. LP ( 2)Cl 6 /116. RY*( 4)Br 8 0.51 9.66 0.064 48. LP ( 2)Cl 6 /118. BD*( 1)Al 1 -Cl 5 2.65 0.51 0.033 48. LP ( 2)Cl 6 /120. BD*( 1)Al 1 -Cl 7 2.65 0.51 0.033 48. LP ( 2)Cl 6 /121. BD*( 1)Al 2 -Br 3 3.38 0.49 0.036 48. LP ( 2)Cl 6 /124. BD*( 1)Al 2 -Br 8 3.38 0.49 0.036 49. LP ( 1)Cl 7 / 55. RY*( 1)Al 1 0.63 1.32 0.026 49. LP ( 1)Cl 7 / 57. RY*( 3)Al 1 1.48 1.33 0.039 49. LP ( 1)Cl 7 / 59. RY*( 5)Al 1 0.95 1.13 0.029 49. LP ( 1)Cl 7 /118. BD*( 1)Al 1 -Cl 5 1.07 1.01 0.030 50. LP ( 2)Cl 7 / 55. RY*( 1)Al 1 2.22 0.77 0.037 50. LP ( 2)Cl 7 / 57. RY*( 3)Al 1 0.61 0.77 0.020 50. LP ( 2)Cl 7 /117. BD*( 1)Al 1 -Cl 4 2.87 0.38 0.030 50. LP ( 2)Cl 7 /118. BD*( 1)Al 1 -Cl 5 6.23 0.46 0.048 50. LP ( 2)Cl 7 /119. BD*( 1)Al 1 -Cl 6 2.87 0.38 0.030 51. LP ( 3)Cl 7 / 56. RY*( 2)Al 1 1.28 0.75 0.028 51. LP ( 3)Cl 7 / 58. RY*( 4)Al 1 1.81 0.76 0.034 51. LP ( 3)Cl 7 /117. BD*( 1)Al 1 -Cl 4 6.18 0.38 0.044 51. LP ( 3)Cl 7 /119. BD*( 1)Al 1 -Cl 6 6.18 0.38 0.044 52. LP ( 1)Br 8 / 64. RY*( 1)Al 2 0.67 1.06 0.024 52. LP ( 1)Br 8 / 65. RY*( 2)Al 2 3.07 1.09 0.052 52. LP ( 1)Br 8 / 68. RY*( 5)Al 2 0.78 0.93 0.024 52. LP ( 1)Br 8 /114. RY*( 2)Br 8 1.29 10.96 0.107 52. LP ( 1)Br 8 /116. RY*( 4)Br 8 1.29 9.88 0.101 52. LP ( 1)Br 8 /121. BD*( 1)Al 2 -Br 3 1.12 0.71 0.026 53. LP ( 2)Br 8 / 64. RY*( 1)Al 2 2.06 0.75 0.035 53. LP ( 2)Br 8 / 65. RY*( 2)Al 2 0.96 0.78 0.025 53. LP ( 2)Br 8 / 74. RY*( 2)Br 3 0.89 10.65 0.089 53. LP ( 2)Br 8 / 76. RY*( 4)Br 3 0.82 9.57 0.081 53. LP ( 2)Br 8 /121. BD*( 1)Al 2 -Br 3 7.18 0.40 0.048 53. LP ( 2)Br 8 /122. BD*( 1)Al 2 -Cl 4 2.99 0.33 0.028 53. LP ( 2)Br 8 /123. BD*( 1)Al 2 -Cl 6 2.99 0.33 0.028 54. LP ( 3)Br 8 / 66. RY*( 3)Al 2 0.95 0.77 0.025 54. LP ( 3)Br 8 / 67. RY*( 4)Al 2 1.47 0.73 0.030 54. LP ( 3)Br 8 /122. BD*( 1)Al 2 -Cl 4 5.97 0.33 0.040 54. LP ( 3)Br 8 /123. BD*( 1)Al 2 -Cl 6 5.97 0.33 0.040 117. BD*( 1)Al 1 -Cl 4 / 55. RY*( 1)Al 1 1.11 0.39 0.068 117. BD*( 1)Al 1 -Cl 4 / 56. RY*( 2)Al 1 2.87 0.37 0.108 117. BD*( 1)Al 1 -Cl 4 / 82. RY*( 6)Cl 4 1.25 0.55 0.094 117. BD*( 1)Al 1 -Cl 4 /118. BD*( 1)Al 1 -Cl 5 2.08 0.08 0.037 117. BD*( 1)Al 1 -Cl 4 /120. BD*( 1)Al 1 -Cl 7 2.08 0.08 0.037 119. BD*( 1)Al 1 -Cl 6 / 55. RY*( 1)Al 1 1.11 0.39 0.068 119. BD*( 1)Al 1 -Cl 6 / 56. RY*( 2)Al 1 2.87 0.37 0.108 119. BD*( 1)Al 1 -Cl 6 /100. RY*( 6)Cl 6 1.25 0.55 0.094 119. BD*( 1)Al 1 -Cl 6 /118. BD*( 1)Al 1 -Cl 5 2.08 0.08 0.037 119. BD*( 1)Al 1 -Cl 6 /120. BD*( 1)Al 1 -Cl 7 2.08 0.08 0.037 122. BD*( 1)Al 2 -Cl 4 / 64. RY*( 1)Al 2 1.24 0.42 0.069 122. BD*( 1)Al 2 -Cl 4 / 66. RY*( 3)Al 2 3.53 0.44 0.120 122. BD*( 1)Al 2 -Cl 4 / 71. RY*( 8)Al 2 0.50 0.20 0.033 122. BD*( 1)Al 2 -Cl 4 / 82. RY*( 6)Cl 4 0.87 0.57 0.073 122. BD*( 1)Al 2 -Cl 4 / 84. RY*( 8)Cl 4 0.87 0.68 0.080 122. BD*( 1)Al 2 -Cl 4 /117. BD*( 1)Al 1 -Cl 4 6.66 0.02 0.026 122. BD*( 1)Al 2 -Cl 4 /119. BD*( 1)Al 1 -Cl 6 0.92 0.02 0.010 122. BD*( 1)Al 2 -Cl 4 /121. BD*( 1)Al 2 -Br 3 2.74 0.07 0.037 122. BD*( 1)Al 2 -Cl 4 /124. BD*( 1)Al 2 -Br 8 2.74 0.07 0.037 123. BD*( 1)Al 2 -Cl 6 / 64. RY*( 1)Al 2 1.24 0.42 0.069 123. BD*( 1)Al 2 -Cl 6 / 66. RY*( 3)Al 2 3.53 0.44 0.120 123. BD*( 1)Al 2 -Cl 6 / 71. RY*( 8)Al 2 0.50 0.20 0.033 123. BD*( 1)Al 2 -Cl 6 /100. RY*( 6)Cl 6 0.87 0.57 0.073 123. BD*( 1)Al 2 -Cl 6 /102. RY*( 8)Cl 6 0.87 0.68 0.080 123. BD*( 1)Al 2 -Cl 6 /117. BD*( 1)Al 1 -Cl 4 0.92 0.02 0.010 123. BD*( 1)Al 2 -Cl 6 /119. BD*( 1)Al 1 -Cl 6 6.66 0.02 0.026 123. BD*( 1)Al 2 -Cl 6 /121. BD*( 1)Al 2 -Br 3 2.74 0.07 0.037 123. BD*( 1)Al 2 -Cl 6 /124. BD*( 1)Al 2 -Br 8 2.74 0.07 0.037 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Al2Cl4Br2) 1. BD ( 1)Al 1 -Cl 4 1.96759 -0.65979 119(g),123(v),118(g),120(g) 122(g),69(v),121(v),124(v) 64(v),71(v) 2. BD ( 1)Al 1 -Cl 5 1.97724 -0.71410 117(g),119(g),120(g),57(g) 3. BD ( 1)Al 1 -Cl 6 1.96759 -0.65979 117(g),122(v),118(g),120(g) 123(g),69(v),121(v),124(v) 64(v),71(v) 4. BD ( 1)Al 1 -Cl 7 1.97724 -0.71410 117(g),119(g),118(g),57(g) 5. BD ( 1)Al 2 -Br 3 1.96863 -0.55720 122(g),123(g),124(g) 6. BD ( 1)Al 2 -Cl 4 1.96848 -0.68644 123(g),119(v),121(g),124(g) 117(g),118(v),120(v),66(g) 61(v),60(v) 7. BD ( 1)Al 2 -Cl 6 1.96848 -0.68644 122(g),117(v),121(g),124(g) 119(g),118(v),120(v),66(g) 61(v),60(v) 8. BD ( 1)Al 2 -Br 8 1.96863 -0.55720 122(g),123(g),121(g) 9. CR ( 1)Al 1 2.00000 -55.60379 10. CR ( 2)Al 1 1.99933 -4.77333 122(v),123(v) 11. CR ( 3)Al 1 1.99991 -2.80208 12. CR ( 4)Al 1 1.99996 -2.79710 13. CR ( 5)Al 1 1.99991 -2.80016 14. CR ( 1)Al 2 2.00000 -55.61126 15. CR ( 2)Al 2 1.99953 -4.77138 117(v),119(v) 16. CR ( 3)Al 2 1.99992 -2.80446 17. CR ( 4)Al 2 1.99996 -2.80096 18. CR ( 5)Al 2 1.99994 -2.80299 19. CR ( 1)Cl 4 2.00000 -100.65184 20. CR ( 2)Cl 4 1.99979 -10.12840 66(v),56(v),64(v) 21. CR ( 3)Cl 4 1.99997 -7.27984 22. CR ( 4)Cl 4 1.99999 -7.27663 23. CR ( 5)Cl 4 1.99994 -7.28049 24. CR ( 1)Cl 5 2.00000 -100.89662 25. CR ( 2)Cl 5 1.99977 -9.76952 57(v),59(v),55(v) 26. CR ( 3)Cl 5 1.99999 -7.22153 27. CR ( 4)Cl 5 1.99995 -7.22460 28. CR ( 5)Cl 5 1.99997 -7.22239 29. CR ( 1)Cl 6 2.00000 -100.65184 30. CR ( 2)Cl 6 1.99979 -10.12840 66(v),56(v),64(v) 31. CR ( 3)Cl 6 1.99997 -7.27984 32. CR ( 4)Cl 6 1.99999 -7.27662 33. CR ( 5)Cl 6 1.99994 -7.28049 34. CR ( 1)Cl 7 2.00000 -100.89662 35. CR ( 2)Cl 7 1.99977 -9.76952 57(v),59(v),55(v) 36. CR ( 3)Cl 7 1.99999 -7.22153 37. CR ( 4)Cl 7 1.99995 -7.22460 38. CR ( 5)Cl 7 1.99997 -7.22239 39. LP ( 1)Br 3 1.97732 -0.62100 65(v),76(g),74(g),124(v) 68(v),64(v),121(g) 40. LP ( 2)Br 3 1.92510 -0.30980 124(v),122(v),123(v),64(v) 65(v),114(r),116(r) 41. LP ( 3)Br 3 1.91633 -0.31195 122(v),123(v),67(v),66(v) 42. LP ( 1)Cl 4 1.98228 -0.80923 66(v),56(v),64(v) 43. LP ( 2)Cl 4 1.95254 -0.39677 121(v),124(v),118(v),120(v) 65(v),74(r),114(r),76(r) 116(r) 44. LP ( 1)Cl 5 1.98544 -0.89277 57(v),120(v),59(v),55(v) 45. LP ( 2)Cl 5 1.93370 -0.34223 120(v),117(v),119(v),55(v) 57(v) 46. LP ( 3)Cl 5 1.92657 -0.34345 117(v),119(v),58(v),56(v) 47. LP ( 1)Cl 6 1.98228 -0.80923 66(v),56(v),64(v) 48. LP ( 2)Cl 6 1.95254 -0.39677 121(v),124(v),118(v),120(v) 65(v),74(r),114(r),76(r) 116(r) 49. LP ( 1)Cl 7 1.98544 -0.89277 57(v),118(v),59(v),55(v) 50. LP ( 2)Cl 7 1.93370 -0.34223 118(v),117(v),119(v),55(v) 57(v) 51. LP ( 3)Cl 7 1.92657 -0.34345 117(v),119(v),58(v),56(v) 52. LP ( 1)Br 8 1.97732 -0.62100 65(v),116(g),114(g),121(v) 68(v),64(v),124(g) 53. LP ( 2)Br 8 1.92510 -0.30980 121(v),122(v),123(v),64(v) 65(v),74(r),76(r) 54. LP ( 3)Br 8 1.91633 -0.31195 122(v),123(v),67(v),66(v) 55. RY*( 1)Al 1 0.02485 0.42625 56. RY*( 2)Al 1 0.02180 0.40384 57. RY*( 3)Al 1 0.01787 0.43231 58. RY*( 4)Al 1 0.00891 0.41546 59. RY*( 5)Al 1 0.00355 0.23771 60. RY*( 6)Al 1 0.00320 0.34342 61. RY*( 7)Al 1 0.00209 0.19516 62. RY*( 8)Al 1 0.00161 0.27819 63. RY*( 9)Al 1 0.00047 0.17766 64. RY*( 1)Al 2 0.02703 0.43633 65. RY*( 2)Al 2 0.02409 0.46827 66. RY*( 3)Al 2 0.02377 0.45658 67. RY*( 4)Al 2 0.00860 0.41637 68. RY*( 5)Al 2 0.00597 0.31161 69. RY*( 6)Al 2 0.00465 0.32957 70. RY*( 7)Al 2 0.00267 0.37606 71. RY*( 8)Al 2 0.00229 0.21901 72. RY*( 9)Al 2 0.00086 0.21856 73. RY*( 1)Br 3 0.00009 0.55147 74. RY*( 2)Br 3 0.00009 10.34152 75. RY*( 3)Br 3 0.00006 0.59425 76. RY*( 4)Br 3 0.00002 9.26151 77. RY*( 1)Cl 4 0.00069 0.75698 78. RY*( 2)Cl 4 0.00041 0.75457 79. RY*( 3)Cl 4 0.00031 0.78047 80. RY*( 4)Cl 4 0.00021 0.94692 81. RY*( 5)Cl 4 0.00017 0.81845 82. RY*( 6)Cl 4 0.00015 0.58458 83. RY*( 7)Cl 4 0.00011 0.51910 84. RY*( 8)Cl 4 0.00007 0.70295 85. RY*( 9)Cl 4 0.00003 0.70928 86. RY*( 1)Cl 5 0.00022 0.81328 87. RY*( 2)Cl 5 0.00015 0.82299 88. RY*( 3)Cl 5 0.00013 0.58135 89. RY*( 4)Cl 5 0.00009 0.88622 90. RY*( 5)Cl 5 0.00008 0.51099 91. RY*( 6)Cl 5 0.00004 0.78361 92. RY*( 7)Cl 5 0.00001 0.70831 93. RY*( 8)Cl 5 0.00001 0.85122 94. RY*( 9)Cl 5 0.00000 0.83450 95. RY*( 1)Cl 6 0.00069 0.75698 96. RY*( 2)Cl 6 0.00041 0.75457 97. RY*( 3)Cl 6 0.00031 0.78047 98. RY*( 4)Cl 6 0.00021 0.94692 99. RY*( 5)Cl 6 0.00017 0.81845 100. RY*( 6)Cl 6 0.00015 0.58458 101. RY*( 7)Cl 6 0.00011 0.51910 102. RY*( 8)Cl 6 0.00007 0.70295 103. RY*( 9)Cl 6 0.00003 0.70928 104. RY*( 1)Cl 7 0.00022 0.81328 105. RY*( 2)Cl 7 0.00015 0.82299 106. RY*( 3)Cl 7 0.00013 0.58135 107. RY*( 4)Cl 7 0.00009 0.88622 108. RY*( 5)Cl 7 0.00008 0.51099 109. RY*( 6)Cl 7 0.00004 0.78361 110. RY*( 7)Cl 7 0.00001 0.70831 111. RY*( 8)Cl 7 0.00001 0.85122 112. RY*( 9)Cl 7 0.00000 0.83450 113. RY*( 1)Br 8 0.00009 0.55147 114. RY*( 2)Br 8 0.00009 10.34152 115. RY*( 3)Br 8 0.00006 0.59425 116. RY*( 4)Br 8 0.00002 9.26151 117. BD*( 1)Al 1 -Cl 4 0.12375 0.03477 119(g),122(g),56(g),118(g) 120(g),82(g),55(g) 118. BD*( 1)Al 1 -Cl 5 0.07090 0.11571 119. BD*( 1)Al 1 -Cl 6 0.12375 0.03477 117(g),123(g),56(g),118(g) 120(g),100(g),55(g) 120. BD*( 1)Al 1 -Cl 7 0.07090 0.11571 121. BD*( 1)Al 2 -Br 3 0.08312 0.08851 122. BD*( 1)Al 2 -Cl 4 0.14711 0.01815 123(g),117(g),66(g),121(g) 124(g),64(g),84(g),82(g) 119(v) 123. BD*( 1)Al 2 -Cl 6 0.14711 0.01815 122(g),119(g),66(g),121(g) 124(g),64(g),102(g),100(g) 117(v) 124. BD*( 1)Al 2 -Br 8 0.08312 0.08851 ------------------------------- Total Lewis 162.95964 ( 99.3656%) Valence non-Lewis 0.84975 ( 0.5181%) Rydberg non-Lewis 0.19061 ( 0.1162%) ------------------------------- Total unit 1 164.00000 (100.0000%) Charge unit 1 0.00000 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4238. 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 --- -0.0020 -0.0013 0.0029 1.1552 1.1721 2.5937 Low frequencies --- 18.7903 51.2568 72.2031 Diagonal vibrational polarizability: 40.9805021 69.7276953 98.3112959 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 B2 A2 A1 Frequencies -- 18.7893 51.2566 72.2031 Red. masses -- 43.2465 43.7500 50.8680 Frc consts -- 0.0090 0.0677 0.1562 IR Inten -- 0.4706 0.0000 0.5523 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.30 2 13 0.00 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 3 35 0.00 0.05 0.31 0.32 0.00 0.00 0.00 0.25 0.36 4 17 0.00 -0.34 0.00 0.00 -0.19 0.00 -0.07 0.00 -0.20 5 17 0.00 0.28 -0.45 -0.60 0.00 0.00 0.00 0.08 -0.46 6 17 0.00 -0.34 0.00 0.00 0.19 0.00 0.07 0.00 -0.20 7 17 0.00 0.28 0.45 0.60 0.00 0.00 0.00 -0.08 -0.46 8 35 0.00 0.05 -0.31 -0.32 0.00 0.00 0.00 -0.25 0.36 4 5 6 B2 A2 B1 Frequencies -- 98.2467 111.5886 112.0856 Red. masses -- 44.1599 35.8009 35.9647 Frc consts -- 0.2511 0.2627 0.2662 IR Inten -- 0.0484 0.0000 7.5108 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.39 0.00 0.00 0.00 0.00 0.17 0.00 0.00 2 13 0.00 -0.32 0.00 0.00 0.00 0.00 0.52 0.00 0.00 3 35 0.00 -0.19 0.30 -0.10 0.00 0.00 -0.20 0.00 0.00 4 17 0.00 0.23 0.00 0.00 0.62 0.00 0.46 0.00 -0.15 5 17 0.00 0.18 0.40 -0.32 0.00 0.00 -0.28 0.00 0.00 6 17 0.00 0.23 0.00 0.00 -0.62 0.00 0.46 0.00 0.15 7 17 0.00 0.18 -0.40 0.32 0.00 0.00 -0.28 0.00 0.00 8 35 0.00 -0.19 -0.30 0.10 0.00 0.00 -0.20 0.00 0.00 7 8 9 A1 B1 B2 Frequencies -- 119.9835 159.7524 165.5936 Red. masses -- 40.6240 31.2175 35.4433 Frc consts -- 0.3446 0.4694 0.5726 IR Inten -- 10.5862 1.2061 6.5933 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 -0.10 0.56 0.00 0.00 0.00 -0.34 0.00 2 13 0.00 0.00 -0.37 -0.45 0.00 0.00 0.00 -0.08 0.00 3 35 0.00 0.28 0.00 0.07 0.00 0.00 0.00 -0.07 0.11 4 17 0.08 0.00 -0.25 0.11 0.00 0.36 0.00 0.51 0.00 5 17 0.00 -0.30 0.43 -0.31 0.00 0.00 0.00 -0.18 -0.36 6 17 -0.08 0.00 -0.25 0.11 0.00 -0.36 0.00 0.51 0.00 7 17 0.00 0.30 0.43 -0.31 0.00 0.00 0.00 -0.18 0.36 8 35 0.00 -0.28 0.00 0.07 0.00 0.00 0.00 -0.07 -0.11 10 11 12 A1 B1 A1 Frequencies -- 186.8146 263.2348 270.4879 Red. masses -- 41.1717 31.0069 38.0508 Frc consts -- 0.8466 1.2659 1.6402 IR Inten -- 1.5742 0.0382 13.7213 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 0.49 -0.49 0.00 0.00 0.00 0.00 -0.30 2 13 0.00 0.00 -0.20 0.51 0.00 0.00 0.00 0.00 0.19 3 35 0.00 0.28 -0.13 0.01 0.00 0.00 0.00 0.18 -0.12 4 17 0.22 0.00 0.25 0.00 0.00 0.50 -0.41 0.00 0.40 5 17 0.00 0.38 -0.06 -0.04 0.00 0.00 0.00 -0.23 -0.08 6 17 -0.22 0.00 0.25 0.00 0.00 -0.50 0.41 0.00 0.40 7 17 0.00 -0.38 -0.06 -0.04 0.00 0.00 0.00 0.23 -0.08 8 35 0.00 -0.28 -0.13 0.01 0.00 0.00 0.00 -0.18 -0.12 13 14 15 A1 B1 A1 Frequencies -- 322.4858 412.9530 418.3018 Red. masses -- 34.3241 29.3505 29.9302 Frc consts -- 2.1032 2.9489 3.0856 IR Inten -- 41.3226 149.5808 308.8581 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 -0.28 0.61 0.00 0.00 0.00 0.00 0.16 2 13 0.00 0.00 -0.14 0.58 0.00 0.00 0.00 0.00 0.88 3 35 0.00 -0.03 0.02 -0.02 0.00 0.00 0.00 0.11 -0.07 4 17 0.49 0.00 0.28 -0.38 0.00 0.00 0.16 0.00 -0.18 5 17 0.00 -0.31 -0.17 -0.04 0.00 0.00 0.00 -0.12 -0.06 6 17 -0.49 0.00 0.28 -0.38 0.00 0.00 -0.16 0.00 -0.18 7 17 0.00 0.31 -0.17 -0.04 0.00 0.00 0.00 0.12 -0.06 8 35 0.00 0.03 0.02 -0.02 0.00 0.00 0.00 -0.11 -0.07 16 17 18 B2 A1 B2 Frequencies -- 495.4193 502.8151 615.3546 Red. masses -- 30.1795 29.6581 29.0984 Frc consts -- 4.3642 4.4178 6.4919 IR Inten -- 133.8003 105.3633 177.0463 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 -0.03 0.00 0.00 0.00 0.78 0.00 0.86 0.00 2 13 0.00 0.97 0.00 0.00 0.00 -0.24 0.00 0.04 0.00 3 35 0.00 -0.16 0.08 0.00 -0.02 0.02 0.00 -0.01 0.00 4 17 0.00 -0.03 0.00 -0.11 0.00 -0.04 0.00 -0.01 0.00 5 17 0.00 0.02 0.01 0.00 -0.33 -0.20 0.00 -0.32 -0.17 6 17 0.00 -0.03 0.00 0.11 0.00 -0.04 0.00 -0.01 0.00 7 17 0.00 0.02 -0.01 0.00 0.33 -0.20 0.00 -0.32 0.17 8 35 0.00 -0.16 -0.08 0.00 0.02 0.02 0.00 -0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 13 and mass 26.98154 Atom 2 has atomic number 13 and mass 26.98154 Atom 3 has atomic number 35 and mass 78.91834 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 17 and mass 34.96885 Atom 6 has atomic number 17 and mass 34.96885 Atom 7 has atomic number 17 and mass 34.96885 Atom 8 has atomic number 35 and mass 78.91834 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3719.654756512.135668908.89479 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02329 0.01330 0.00972 Rotational constants (GHZ): 0.48519 0.27714 0.20258 Zero-point vibrational energy 26302.1 (Joules/Mol) 6.28635 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 27.03 73.75 103.88 141.35 160.55 (Kelvin) 161.27 172.63 229.85 238.25 268.78 378.74 389.17 463.98 594.15 601.84 712.80 723.44 885.36 Zero-point correction= 0.010018 (Hartree/Particle) Thermal correction to Energy= 0.022568 Thermal correction to Enthalpy= 0.023512 Thermal correction to Gibbs Free Energy= -0.033452 Sum of electronic and zero-point Energies= -2352.406326 Sum of electronic and thermal Energies= -2352.393776 Sum of electronic and thermal Enthalpies= -2352.392832 Sum of electronic and thermal Free Energies= -2352.449796 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.162 36.763 119.891 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 32.356 Vibrational 12.384 30.801 44.068 Vibration 1 0.593 1.986 6.758 Vibration 2 0.596 1.977 4.768 Vibration 3 0.598 1.967 4.092 Vibration 4 0.604 1.950 3.489 Vibration 5 0.607 1.940 3.241 Vibration 6 0.607 1.939 3.232 Vibration 7 0.609 1.933 3.101 Vibration 8 0.622 1.892 2.553 Vibration 9 0.624 1.885 2.485 Vibration 10 0.632 1.858 2.259 Vibration 11 0.670 1.740 1.640 Vibration 12 0.674 1.728 1.593 Vibration 13 0.707 1.630 1.297 Vibration 14 0.777 1.442 0.916 Vibration 15 0.781 1.430 0.898 Vibration 16 0.851 1.260 0.670 Vibration 17 0.858 1.244 0.651 Vibration 18 0.975 0.999 0.424 Q Log10(Q) Ln(Q) Total Bot 0.243699D+16 15.386853 35.429539 Total V=0 0.988041D+20 19.994775 46.039670 Vib (Bot) 0.357556D+01 0.553344 1.274122 Vib (Bot) 1 0.110251D+02 1.042382 2.400173 Vib (Bot) 2 0.403260D+01 0.605585 1.394411 Vib (Bot) 3 0.285556D+01 0.455692 1.049269 Vib (Bot) 4 0.208960D+01 0.320064 0.736975 Vib (Bot) 5 0.183479D+01 0.263587 0.606932 Vib (Bot) 6 0.182646D+01 0.261611 0.602382 Vib (Bot) 7 0.170322D+01 0.231271 0.532521 Vib (Bot) 8 0.126559D+01 0.102293 0.235538 Vib (Bot) 9 0.121872D+01 0.085904 0.197801 Vib (Bot) 10 0.107256D+01 0.030423 0.070051 Vib (Bot) 11 0.736685D+00 -0.132718 -0.305595 Vib (Bot) 12 0.714315D+00 -0.146110 -0.336432 Vib (Bot) 13 0.582049D+00 -0.235041 -0.541201 Vib (Bot) 14 0.427483D+00 -0.369081 -0.849840 Vib (Bot) 15 0.420311D+00 -0.376429 -0.866759 Vib (Bot) 16 0.333092D+00 -0.477436 -1.099337 Vib (Bot) 17 0.326048D+00 -0.486718 -1.120710 Vib (Bot) 18 0.238817D+00 -0.621935 -1.432058 Vib (V=0) 0.144966D+06 5.161266 11.884253 Vib (V=0) 1 0.115364D+02 1.062071 2.445509 Vib (V=0) 2 0.456348D+01 0.659296 1.518085 Vib (V=0) 3 0.339901D+01 0.531352 1.223483 Vib (V=0) 4 0.264859D+01 0.423015 0.974028 Vib (V=0) 5 0.240170D+01 0.380519 0.876177 Vib (V=0) 6 0.239367D+01 0.379063 0.872826 Vib (V=0) 7 0.227509D+01 0.356999 0.822021 Vib (V=0) 8 0.186078D+01 0.269695 0.620995 Vib (V=0) 9 0.181730D+01 0.259427 0.597352 Vib (V=0) 10 0.168338D+01 0.226183 0.520805 Vib (V=0) 11 0.139034D+01 0.143121 0.329548 Vib (V=0) 12 0.137192D+01 0.137329 0.316212 Vib (V=0) 13 0.126732D+01 0.102886 0.236905 Vib (V=0) 14 0.115783D+01 0.063645 0.146549 Vib (V=0) 15 0.115319D+01 0.061902 0.142535 Vib (V=0) 16 0.110079D+01 0.041705 0.096029 Vib (V=0) 17 0.109692D+01 0.040173 0.092502 Vib (V=0) 18 0.105411D+01 0.022884 0.052693 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.262931D+07 6.419841 14.782231 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.000000000 -0.000049999 2 13 0.000000000 0.000000000 -0.000038067 3 35 0.000000000 0.000005801 0.000001169 4 17 -0.000006896 0.000000000 0.000000751 5 17 0.000000000 -0.000050743 0.000042114 6 17 0.000006896 0.000000000 0.000000751 7 17 0.000000000 0.000050743 0.000042114 8 35 0.000000000 -0.000005801 0.000001169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050743 RMS 0.000023105 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000064829 RMS 0.000018915 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 --- 0.00231 0.02959 0.03578 0.03739 0.03964 Eigenvalues --- 0.04868 0.05782 0.06621 0.07422 0.07535 Eigenvalues --- 0.08565 0.08893 0.09379 0.12506 0.13437 Eigenvalues --- 0.14222 0.17138 0.18169 Angle between quadratic step and forces= 27.63 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00030829 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.57D-10 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33890 -0.00001 0.00000 -0.00007 -0.00007 4.33883 R2 3.95468 -0.00006 0.00000 -0.00037 -0.00037 3.95431 R3 4.33890 -0.00001 0.00000 -0.00007 -0.00007 4.33883 R4 3.95468 -0.00006 0.00000 -0.00037 -0.00037 3.95431 R5 4.30202 0.00001 0.00000 0.00007 0.00007 4.30210 R6 4.34803 -0.00002 0.00000 -0.00025 -0.00025 4.34777 R7 4.34803 -0.00002 0.00000 -0.00025 -0.00025 4.34777 R8 4.30202 0.00001 0.00000 0.00007 0.00007 4.30210 A1 1.92148 -0.00001 0.00000 -0.00016 -0.00016 1.92133 A2 1.57554 0.00002 0.00000 0.00013 0.00013 1.57566 A3 1.92148 -0.00001 0.00000 -0.00016 -0.00016 1.92133 A4 1.92148 -0.00001 0.00000 -0.00016 -0.00016 1.92133 A5 2.12429 0.00002 0.00000 0.00041 0.00041 2.12470 A6 1.92148 -0.00001 0.00000 -0.00016 -0.00016 1.92133 A7 1.92345 0.00000 0.00000 -0.00004 -0.00004 1.92341 A8 1.92345 0.00000 0.00000 -0.00004 -0.00004 1.92341 A9 2.12066 0.00000 0.00000 0.00001 0.00001 2.12067 A10 1.57133 0.00002 0.00000 0.00021 0.00021 1.57153 A11 1.92345 0.00000 0.00000 -0.00004 -0.00004 1.92341 A12 1.92345 0.00000 0.00000 -0.00004 -0.00004 1.92341 A13 1.56816 -0.00002 0.00000 -0.00017 -0.00017 1.56799 A14 1.56816 -0.00002 0.00000 -0.00017 -0.00017 1.56799 D1 1.94717 -0.00001 0.00000 -0.00014 -0.00014 1.94702 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.94717 0.00001 0.00000 0.00014 0.00014 -1.94702 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.94717 0.00001 0.00000 0.00014 0.00014 -1.94702 D6 1.94717 -0.00001 0.00000 -0.00014 -0.00014 1.94702 D7 -1.94790 0.00000 0.00000 -0.00003 -0.00003 -1.94794 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 1.94790 0.00000 0.00000 0.00003 0.00003 1.94794 D10 1.94790 0.00000 0.00000 0.00003 0.00003 1.94794 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -1.94790 0.00000 0.00000 -0.00003 -0.00003 -1.94794 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000998 0.001800 YES RMS Displacement 0.000308 0.001200 YES Predicted change in Energy=-4.621996D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 2.296 -DE/DX = 0.0 ! ! R2 R(1,5) 2.0927 -DE/DX = -0.0001 ! ! R3 R(1,6) 2.296 -DE/DX = 0.0 ! ! R4 R(1,7) 2.0927 -DE/DX = -0.0001 ! ! R5 R(2,3) 2.2765 -DE/DX = 0.0 ! ! R6 R(2,4) 2.3009 -DE/DX = 0.0 ! ! R7 R(2,6) 2.3009 -DE/DX = 0.0 ! ! R8 R(2,8) 2.2765 -DE/DX = 0.0 ! ! A1 A(4,1,5) 110.0929 -DE/DX = 0.0 ! ! A2 A(4,1,6) 90.2717 -DE/DX = 0.0 ! ! A3 A(4,1,7) 110.0929 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.0929 -DE/DX = 0.0 ! ! A5 A(5,1,7) 121.7129 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.0929 -DE/DX = 0.0 ! ! A7 A(3,2,4) 110.2056 -DE/DX = 0.0 ! ! A8 A(3,2,6) 110.2056 -DE/DX = 0.0 ! ! A9 A(3,2,8) 121.5049 -DE/DX = 0.0 ! ! A10 A(4,2,6) 90.0304 -DE/DX = 0.0 ! ! A11 A(4,2,8) 110.2056 -DE/DX = 0.0 ! ! A12 A(6,2,8) 110.2056 -DE/DX = 0.0 ! ! A13 A(1,4,2) 89.849 -DE/DX = 0.0 ! ! A14 A(1,6,2) 89.849 -DE/DX = 0.0 ! ! D1 D(5,1,4,2) 111.5643 -DE/DX = 0.0 ! ! D2 D(6,1,4,2) 0.0 -DE/DX = 0.0 ! ! D3 D(7,1,4,2) -111.5643 -DE/DX = 0.0 ! ! D4 D(4,1,6,2) 0.0 -DE/DX = 0.0 ! ! D5 D(5,1,6,2) -111.5643 -DE/DX = 0.0 ! ! D6 D(7,1,6,2) 111.5643 -DE/DX = 0.0 ! ! D7 D(3,2,4,1) -111.6067 -DE/DX = 0.0 ! ! D8 D(6,2,4,1) 0.0 -DE/DX = 0.0 ! ! D9 D(8,2,4,1) 111.6067 -DE/DX = 0.0 ! ! D10 D(3,2,6,1) 111.6067 -DE/DX = 0.0 ! ! D11 D(4,2,6,1) 0.0 -DE/DX = 0.0 ! ! D12 D(8,2,6,1) -111.6067 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-022|Freq|RB3LYP|Gen|Al2Br2Cl4|MJ1516|24 -May-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/Ch kBas Freq||Al2Cl4Br2 Opt Term Br||0,1|Al,0.,0.,-2.24216381|Al,0.,0.,1. 00406618|Br,0.,1.98631382,2.11634338|Cl,1.62739595,0.,-0.62246763|Cl,0 .,1.82779236,-3.26131964|Cl,-1.62739595,0.,-0.62246763|Cl,0.,-1.827792 36,-3.26131964|Br,0.,-1.98631382,2.11634338||Version=EM64W-G09RevD.01| State=1-A1|HF=-2352.4163437|RMSD=4.248e-009|RMSF=2.310e-005|ZeroPoint= 0.0100179|Thermal=0.0225679|Dipole=0.,0.,-0.0737238|DipoleDeriv=1.3343 03,0.,0.,0.,1.8828895,0.,0.,0.,2.3086441,1.275338,0.,0.,0.,1.8960604,0 .,0.,0.,2.2355276,-0.282323,0.,0.,0.,-0.7797071,-0.2870955,0.,-0.21423 8,-0.5206858,-0.7025065,0.,0.0317815,0.,-0.3142903,0.,0.0290316,0.,-1. 1482731,-0.319991,0.,0.,0.,-0.7954776,0.3346295,0.,0.2329725,-0.603127 ,-0.7025065,0.,-0.0317815,0.,-0.3142903,0.,-0.0290316,0.,-1.1482731,-0 .319991,0.,0.,0.,-0.7954776,-0.3346295,0.,-0.2329725,-0.603127,-0.2823 23,0.,0.,0.,-0.7797071,0.2870955,0.,0.214238,-0.5206858|Polar=78.17955 07,0.,119.6077896,0.,0.,116.9795703|PG=C02V [C2(Al1Al1),SGV(Br2Cl2),SG V'(Cl2)]|NImag=0||0.08127288,0.,0.26665642,0.,0.,0.16594576,0.03627100 ,0.,0.,0.07693594,0.,0.00564621,0.,0.,0.21094672,0.,0.,-0.02301677,0., 0.,0.14597843,-0.00397293,0.,0.,-0.00777128,0.,0.,0.00662765,0.,-0.001 34823,0.00238902,0.,-0.09750606,-0.04766350,0.,0.10517692,0.,-0.000001 10,0.00269374,0.,-0.04845725,-0.03483494,0.,0.05484358,0.03997695,-0.0 4529204,0.,-0.02471434,-0.04421645,0.,0.02408200,0.00089617,0.00060121 ,0.00199763,0.10628327,0.,-0.00926898,0.,0.,-0.00934008,0.,0.00259548, -0.00044302,-0.00396065,0.,0.01662325,-0.01361304,0.,-0.02937391,0.014 80935,0.,-0.02983657,0.00467517,-0.00348674,-0.00420294,0.00099309,0., 0.06987815,-0.00950697,0.,0.,-0.00461574,0.,0.,0.00047665,0.,0.,0.0010 2383,0.00286198,-0.00556797,0.00812997,0.,-0.12553410,0.06153725,0.,-0 .00145032,-0.00266682,0.,0.00093720,0.00044829,0.00075632,-0.00049807, 0.00421827,0.,0.13518615,0.,0.06357411,-0.04478432,0.,0.00000292,0.003 19068,0.,-0.00048085,-0.00059966,-0.00237992,0.00431398,-0.00500411,0. ,-0.07025319,0.05043206,-0.04529204,0.,0.02471434,-0.04421645,0.,-0.02 408200,0.00089617,-0.00060121,-0.00199763,-0.02061478,0.,-0.00040382,0 .00102383,-0.00075632,0.00237992,0.10628327,0.,-0.00926898,0.,0.,-0.00 934008,0.,-0.00259548,-0.00044302,-0.00396065,0.,0.00386798,0.,-0.0028 6198,-0.00049807,0.00431398,0.,0.01662325,0.01361304,0.,-0.02937391,-0 .01480935,0.,-0.02983657,-0.00467517,-0.00348674,-0.00420294,0.0004038 2,0.,0.00774644,0.00556797,0.00421827,-0.00500411,-0.00099309,0.,0.069 87815,-0.00950697,0.,0.,-0.00461574,0.,0.,0.00060440,0.,0.,0.00102383, -0.00286198,-0.00556797,0.00286402,0.,0.,0.00102383,0.00286198,0.00556 797,0.00812997,0.,-0.12553410,-0.06153725,0.,-0.00145032,0.00266682,0. ,-0.00008454,-0.00050462,-0.00075632,-0.00049807,-0.00421827,0.,-0.008 05826,-0.00199332,0.00075632,-0.00049807,-0.00421827,0.,0.13518615,0., -0.06357411,-0.04478432,0.,-0.00000293,0.00319068,0.,-0.00052235,-0.00 058928,-0.00237992,-0.00431398,-0.00500411,0.,0.00199332,0.00235875,0. 00237992,-0.00431398,-0.00500411,0.,0.07025319,0.05043206,-0.00397293, 0.,0.,-0.00777128,0.,0.,0.00224318,0.,0.,0.00089617,-0.00259548,0.0046 7517,0.00060440,0.,0.,0.00089617,0.00259548,-0.00467517,0.00047665,0., 0.,0.00662765,0.,-0.00134823,-0.00238902,0.,-0.09750606,0.04766350,0., -0.00628926,0.00159240,-0.00060121,-0.00044302,0.00348674,0.,-0.000084 54,0.00052235,0.00060121,-0.00044302,0.00348674,0.,0.00093720,0.000480 85,0.,0.10517692,0.,0.00000110,0.00269374,0.,0.04845725,-0.03483494,0. ,-0.00159240,0.00175906,0.00199763,0.00396065,-0.00420294,0.,0.0005046 2,-0.00058928,-0.00199763,0.00396065,-0.00420294,0.,-0.00044829,-0.000 59966,0.,-0.05484358,0.03997695||0.,0.,0.00005000,0.,0.,0.00003807,0., -0.00000580,-0.00000117,0.00000690,0.,-0.00000075,0.,0.00005074,-0.000 04211,-0.00000690,0.,-0.00000075,0.,-0.00005074,-0.00004211,0.,0.00000 580,-0.00000117|||@ Statistics are no substitute for judgment. -- Henry Clay Job cpu time: 0 days 0 hours 0 minutes 58.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri May 24 13:47:22 2019.