Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9524. 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 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jwy17\Desktop\Inorg Year2\AL2CL4BR2_OPT_trans_JWY17_fr eq.chk 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; --------------- Trans Al2Cl4Br2 --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 1.50415 0.60955 0. Al -1.50415 -0.60955 0. Br -3.29166 0.79691 0. Br 3.29166 -0.79691 0. Cl -1.74769 -2.68899 0. Cl 0. 0. 1.62763 Cl 1.74769 2.68899 0. Cl 0. 0. -1.62763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 2.2745 estimate D2E/DX2 ! ! R2 R(1,6) 2.2985 estimate D2E/DX2 ! ! R3 R(1,7) 2.0936 estimate D2E/DX2 ! ! R4 R(1,8) 2.2985 estimate D2E/DX2 ! ! R5 R(2,3) 2.2745 estimate D2E/DX2 ! ! R6 R(2,5) 2.0936 estimate D2E/DX2 ! ! R7 R(2,6) 2.2985 estimate D2E/DX2 ! ! R8 R(2,8) 2.2985 estimate D2E/DX2 ! ! A1 A(4,1,6) 110.5057 estimate D2E/DX2 ! ! A2 A(4,1,7) 121.5167 estimate D2E/DX2 ! ! A3 A(4,1,8) 110.5057 estimate D2E/DX2 ! ! A4 A(6,1,7) 109.8473 estimate D2E/DX2 ! ! A5 A(6,1,8) 90.1647 estimate D2E/DX2 ! ! A6 A(7,1,8) 109.8473 estimate D2E/DX2 ! ! A7 A(3,2,5) 121.5167 estimate D2E/DX2 ! ! A8 A(3,2,6) 110.5057 estimate D2E/DX2 ! ! A9 A(3,2,8) 110.5057 estimate D2E/DX2 ! ! A10 A(5,2,6) 109.8473 estimate D2E/DX2 ! ! A11 A(5,2,8) 109.8473 estimate D2E/DX2 ! ! A12 A(6,2,8) 90.1647 estimate D2E/DX2 ! ! A13 A(1,6,2) 89.8353 estimate D2E/DX2 ! ! A14 A(1,8,2) 89.8353 estimate D2E/DX2 ! ! D1 D(4,1,6,2) -112.0289 estimate D2E/DX2 ! ! D2 D(7,1,6,2) 111.2227 estimate D2E/DX2 ! ! D3 D(8,1,6,2) 0.0 estimate D2E/DX2 ! ! D4 D(4,1,8,2) 112.0289 estimate D2E/DX2 ! ! D5 D(6,1,8,2) 0.0 estimate D2E/DX2 ! ! D6 D(7,1,8,2) -111.2227 estimate D2E/DX2 ! ! D7 D(3,2,6,1) -112.0289 estimate D2E/DX2 ! ! D8 D(5,2,6,1) 111.2227 estimate D2E/DX2 ! ! D9 D(8,2,6,1) 0.0 estimate D2E/DX2 ! ! D10 D(3,2,8,1) 112.0289 estimate D2E/DX2 ! ! D11 D(5,2,8,1) -111.2227 estimate D2E/DX2 ! ! D12 D(6,2,8,1) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 44 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.504147 0.609552 0.000000 2 13 0 -1.504147 -0.609552 0.000000 3 35 0 -3.291660 0.796913 0.000000 4 35 0 3.291660 -0.796913 0.000000 5 17 0 -1.747688 -2.688986 0.000000 6 17 0 0.000000 0.000000 1.627635 7 17 0 1.747688 2.688986 0.000000 8 17 0 0.000000 0.000000 -1.627635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245928 0.000000 3 Br 4.799465 2.274499 0.000000 4 Br 2.274499 4.799465 6.773505 0.000000 5 Cl 4.631931 2.093647 3.812524 5.382840 0.000000 6 Cl 2.298523 2.298523 3.757564 3.757564 3.596423 7 Cl 2.093647 4.631931 5.382840 3.812524 6.414066 8 Cl 2.298523 2.298523 3.757564 3.757564 3.596423 6 7 8 6 Cl 0.000000 7 Cl 3.596423 0.000000 8 Cl 3.255270 3.596423 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.622964 0.000000 2 13 0 0.000000 -1.622964 0.000000 3 35 0 -1.974851 -2.751373 0.000000 4 35 0 1.974851 2.751373 0.000000 5 17 0 1.835730 -2.629669 0.000000 6 17 0 0.000000 0.000000 1.627635 7 17 0 -1.835730 2.629669 0.000000 8 17 0 0.000000 0.000000 -1.627635 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6236515 0.2264185 0.1891492 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 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 17 No pseudopotential on this center. 8 17 No pseudopotential on this center. ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 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 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 5 0 S 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 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 **** There are 45 symmetry adapted cartesian basis functions of AG symmetry. There are 20 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 42 symmetry adapted cartesian basis functions of BU symmetry. There are 42 symmetry adapted basis functions of AG symmetry. There are 20 symmetry adapted basis functions of BG symmetry. There are 22 symmetry adapted basis functions of AU symmetry. There are 40 symmetry adapted basis functions of BU symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.9062462970 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.62D-03 NBF= 42 20 22 40 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 42 20 22 40 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 (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (BG) (AU) (AG) (BU) (AU) (AG) (BU) (AG) (BU) (AG) (AG) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AU) (BU) (AU) (BG) (AG) (BG) (BU) Virtual (AG) (BU) (AU) (BU) (AG) (BU) (BG) (AG) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BG) (AG) (BU) (AU) (AU) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BG) (AU) (BU) (BG) (BU) (AU) (BG) (AG) (BU) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BG) (BU) (AU) (BG) (AU) (AG) (BU) (AG) (BG) (AU) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (BU) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=37730512. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41630093 A.U. after 11 cycles NFock= 11 Conv=0.79D-08 -V/T= 2.0097 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (BU) (BG) (AU) (BG) (AG) (BU) Virtual (AG) (BU) (AU) (BU) (AG) (BG) (BU) (AG) (AG) (BG) (BU) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (BG) (AG) (AU) (AG) (BU) (BG) (AU) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (AU) (BG) (BU) (BU) (AU) (BG) (BG) (AG) (AU) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (AU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -101.59178-101.59176-101.53724-101.53723 -56.16348 Alpha occ. eigenvalues -- -56.16346 -9.52750 -9.52745 -9.47101 -9.47099 Alpha occ. eigenvalues -- -7.28548 -7.28546 -7.28460 -7.28459 -7.28117 Alpha occ. eigenvalues -- -7.28113 -7.23062 -7.23062 -7.22596 -7.22596 Alpha occ. eigenvalues -- -7.22575 -7.22574 -4.25131 -4.25130 -2.80530 Alpha occ. eigenvalues -- -2.80530 -2.80451 -2.80448 -2.80280 -2.80279 Alpha occ. eigenvalues -- -0.91056 -0.88768 -0.83731 -0.83557 -0.78033 Alpha occ. eigenvalues -- -0.77932 -0.51115 -0.50838 -0.46384 -0.43345 Alpha occ. eigenvalues -- -0.42998 -0.41231 -0.40892 -0.40135 -0.38861 Alpha occ. eigenvalues -- -0.37179 -0.35666 -0.35274 -0.34934 -0.34826 Alpha occ. eigenvalues -- -0.32585 -0.32054 -0.32038 -0.31846 Alpha virt. eigenvalues -- -0.06387 -0.04772 -0.03206 0.01406 0.01970 Alpha virt. eigenvalues -- 0.02803 0.03037 0.05059 0.08432 0.11546 Alpha virt. eigenvalues -- 0.13243 0.14620 0.15185 0.16957 0.18329 Alpha virt. eigenvalues -- 0.19621 0.27908 0.32941 0.33018 0.33246 Alpha virt. eigenvalues -- 0.33681 0.35198 0.37255 0.37431 0.37835 Alpha virt. eigenvalues -- 0.41236 0.43376 0.44139 0.47421 0.47873 Alpha virt. eigenvalues -- 0.49370 0.52525 0.53259 0.53314 0.53585 Alpha virt. eigenvalues -- 0.54348 0.55217 0.55372 0.58851 0.61791 Alpha virt. eigenvalues -- 0.61941 0.63476 0.63955 0.64571 0.64674 Alpha virt. eigenvalues -- 0.67047 0.68872 0.74317 0.79837 0.80544 Alpha virt. eigenvalues -- 0.81852 0.84459 0.84680 0.84804 0.85497 Alpha virt. eigenvalues -- 0.85651 0.86734 0.89808 0.95096 0.95466 Alpha virt. eigenvalues -- 0.96893 0.97991 1.05146 1.06550 1.09187 Alpha virt. eigenvalues -- 1.14444 1.25529 1.25850 19.29826 19.41018 Molecular Orbital Coefficients: 1 2 3 4 5 (AG)--O (AU)--O (AG)--O (BU)--O (AG)--O Eigenvalues -- -101.59178-101.59176-101.53724-101.53723 -56.16348 1 1 Al 1S -0.00001 0.00000 0.00000 0.00000 0.70513 2 2S 0.00005 0.00000 0.00000 -0.00003 0.00777 3 2PX 0.00000 0.00000 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108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4S 0.00000 0.00000 0.00000 0.00000 0.00000 117 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 118 4PY 0.00001 0.00000 0.00000 0.00000 0.00000 119 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 121 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 122 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 123 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 124 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 2PX 2.10108 92 2PY 0.00000 2.11344 93 2PZ 0.00000 0.00000 2.11783 94 3S 0.00000 0.00000 0.00000 1.15286 95 3PX -0.09439 0.00000 0.00000 0.00000 0.88436 96 3PY 0.00000 -0.10548 0.00000 0.00000 0.00000 97 3PZ 0.00000 0.00000 -0.10920 0.00000 0.00000 98 4S 0.00000 0.00000 0.00000 0.40527 0.00000 99 4PX -0.01124 0.00000 0.00000 0.00000 0.22201 100 4PY 0.00000 -0.01461 0.00000 0.00000 0.00000 101 4PZ 0.00000 0.00000 -0.01621 0.00000 0.00000 102 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 103 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 104 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 105 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 106 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 107 8 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4S 0.00000 0.00000 0.00000 0.00003 0.00010 117 4PX 0.00000 0.00001 0.00000 -0.00012 -0.00006 118 4PY 0.00000 0.00001 0.00001 -0.00011 -0.00026 119 4PZ 0.00000 0.00001 0.00000 -0.00003 -0.00003 120 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 121 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 122 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 123 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 124 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 3PY 0.97807 97 3PZ 0.00000 1.00519 98 4S 0.00000 0.00000 0.24044 99 4PX 0.00000 0.00000 0.00000 0.15110 100 4PY 0.29298 0.00000 0.00000 0.00000 0.23106 101 4PZ 0.00000 0.33240 0.00000 0.00000 0.00000 102 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 103 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 104 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 105 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 106 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 107 8 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00001 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00001 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 112 3S 0.00000 0.00000 0.00005 -0.00007 -0.00014 113 3PX -0.00001 0.00000 -0.00019 -0.00009 -0.00056 114 3PY -0.00002 -0.00001 -0.00004 -0.00032 -0.00055 115 3PZ -0.00001 0.00000 0.00006 -0.00003 -0.00033 116 4S -0.00040 -0.00024 0.00003 0.00042 -0.00161 117 4PX -0.00053 -0.00009 -0.00081 -0.00016 -0.00204 118 4PY -0.00092 -0.00061 0.00001 -0.00054 -0.00240 119 4PZ -0.00048 -0.00006 0.00020 0.00010 -0.00146 120 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 121 5D+1 0.00000 0.00000 0.00000 0.00000 0.00001 122 5D-1 0.00000 0.00000 0.00000 0.00000 0.00001 123 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 124 5D-2 0.00000 0.00000 0.00000 0.00000 0.00002 101 102 103 104 105 101 4PZ 0.28443 102 5D 0 0.00000 0.00062 103 5D+1 0.00000 0.00000 0.00089 104 5D-1 0.00000 0.00000 0.00000 0.00030 105 5D+2 0.00000 0.00000 0.00000 0.00000 0.00137 106 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 107 8 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00001 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S -0.00015 0.00000 0.00000 0.00000 0.00000 113 3PX -0.00015 0.00000 0.00000 0.00000 0.00000 114 3PY -0.00046 0.00000 0.00000 0.00000 0.00000 115 3PZ -0.00004 0.00000 0.00000 0.00000 0.00000 116 4S -0.00106 0.00000 0.00000 0.00000 0.00000 117 4PX -0.00023 0.00000 0.00000 0.00001 0.00000 118 4PY -0.00210 0.00000 0.00000 0.00000 0.00000 119 4PZ -0.00009 0.00000 0.00000 0.00000 0.00000 120 5D 0 0.00001 0.00000 0.00000 0.00000 0.00000 121 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 122 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 123 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 124 5D-2 0.00002 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 5D-2 0.00167 107 8 Cl 1S 0.00000 2.16354 108 2S 0.00000 -0.16760 2.40803 109 2PX 0.00000 0.00000 0.00000 2.12449 110 2PY 0.00000 0.00000 0.00000 0.00000 2.10218 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00105 -0.16631 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 -0.11555 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 -0.09632 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4S 0.00000 0.00285 -0.08084 0.00000 0.00000 117 4PX 0.00000 0.00000 0.00000 -0.01662 0.00000 118 4PY 0.00000 0.00000 0.00000 0.00000 -0.01275 119 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 121 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 122 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 123 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 124 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 2PZ 2.10841 112 3S 0.00000 1.16549 113 3PX 0.00000 0.00000 1.06270 114 3PY 0.00000 0.00000 0.00000 0.91377 115 3PZ -0.10158 0.00000 0.00000 0.00000 0.94995 116 4S 0.00000 0.41760 0.00000 0.00000 0.00000 117 4PX 0.00000 0.00000 0.34166 0.00000 0.00000 118 4PY 0.00000 0.00000 0.00000 0.23927 0.00000 119 4PZ -0.01320 0.00000 0.00000 0.00000 0.26308 120 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 121 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 122 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 123 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 124 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 4S 0.24644 117 4PX 0.00000 0.28414 118 4PY 0.00000 0.00000 0.16809 119 4PZ 0.00000 0.00000 0.00000 0.19137 120 5D 0 0.00000 0.00000 0.00000 0.00000 0.00160 121 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 122 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 123 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 124 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 121 5D+1 0.00106 122 5D-1 0.00000 0.00290 123 5D+2 0.00000 0.00000 0.00037 124 5D-2 0.00000 0.00000 0.00000 0.00026 Gross orbital populations: 1 1 1 Al 1S 1.99969 2 2S 1.99530 3 2PX 1.98840 4 2PY 1.98722 5 2PZ 1.98714 6 3S 0.83724 7 3PX 0.52321 8 3PY 0.42328 9 3PZ 0.33149 10 4S -0.06846 11 4PX 0.01133 12 4PY 0.08757 13 4PZ 0.06867 14 5D 0 0.04076 15 5D+1 0.04666 16 5D-1 0.07776 17 5D+2 0.08288 18 5D-2 0.08686 19 2 Al 1S 1.99969 20 2S 1.99530 21 2PX 1.98840 22 2PY 1.98722 23 2PZ 1.98714 24 3S 0.83724 25 3PX 0.52321 26 3PY 0.42328 27 3PZ 0.33149 28 4S -0.06846 29 4PX 0.01133 30 4PY 0.08757 31 4PZ 0.06867 32 5D 0 0.04076 33 5D+1 0.04666 34 5D-1 0.07776 35 5D+2 0.08288 36 5D-2 0.08686 37 3 Br 1S 0.48107 38 2S 1.47917 39 3PX 0.86274 40 3PY 0.93849 41 3PZ 0.96788 42 4PX 0.67917 43 4PY 0.82366 44 4PZ 0.91757 45 4 Br 1S 0.48107 46 2S 1.47917 47 3PX 0.86274 48 3PY 0.93849 49 3PZ 0.96788 50 4PX 0.67917 51 4PY 0.82366 52 4PZ 0.91757 53 5 Cl 1S 1.99965 54 2S 1.99704 55 2PX 1.99034 56 2PY 1.99117 57 2PZ 1.99163 58 3S 1.40947 59 3PX 1.15072 60 3PY 1.23368 61 3PZ 1.25881 62 4S 0.52487 63 4PX 0.43320 64 4PY 0.55676 65 4PZ 0.63510 66 5D 0 0.00176 67 5D+1 0.00159 68 5D-1 0.00057 69 5D+2 0.00306 70 5D-2 0.00444 71 6 Cl 1S 1.99964 72 2S 1.99720 73 2PX 1.99194 74 2PY 1.99001 75 2PZ 1.99077 76 3S 1.41451 77 3PX 1.30679 78 3PY 1.16860 79 3PZ 1.20437 80 4S 0.52872 81 4PX 0.62380 82 4PY 0.44923 83 4PZ 0.48011 84 5D 0 0.00321 85 5D+1 0.00168 86 5D-1 0.00713 87 5D+2 0.00099 88 5D-2 0.00073 89 7 Cl 1S 1.99965 90 2S 1.99704 91 2PX 1.99034 92 2PY 1.99117 93 2PZ 1.99163 94 3S 1.40947 95 3PX 1.15072 96 3PY 1.23368 97 3PZ 1.25881 98 4S 0.52487 99 4PX 0.43320 100 4PY 0.55676 101 4PZ 0.63510 102 5D 0 0.00176 103 5D+1 0.00159 104 5D-1 0.00057 105 5D+2 0.00306 106 5D-2 0.00444 107 8 Cl 1S 1.99964 108 2S 1.99720 109 2PX 1.99194 110 2PY 1.99001 111 2PZ 1.99077 112 3S 1.41451 113 3PX 1.30679 114 3PY 1.16860 115 3PZ 1.20437 116 4S 0.52872 117 4PX 0.62380 118 4PY 0.44923 119 4PZ 0.48011 120 5D 0 0.00321 121 5D+1 0.00168 122 5D-1 0.00713 123 5D+2 0.00099 124 5D-2 0.00073 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.290913 -0.044026 -0.001668 0.448356 -0.004631 0.199076 2 Al -0.044026 11.290913 0.448356 -0.001668 0.419893 0.199076 3 Br -0.001668 0.448356 6.756383 -0.000003 -0.017313 -0.018011 4 Br 0.448356 -0.001668 -0.000003 6.756383 0.000001 -0.018011 5 Cl -0.004631 0.419893 -0.017313 0.000001 16.822908 -0.018508 6 Cl 0.199076 0.199076 -0.018011 -0.018011 -0.018508 16.884295 7 Cl 0.419893 -0.004631 0.000001 -0.017313 -0.000003 -0.018508 8 Cl 0.199076 0.199076 -0.018011 -0.018011 -0.018508 -0.049975 7 8 1 Al 0.419893 0.199076 2 Al -0.004631 0.199076 3 Br 0.000001 -0.018011 4 Br -0.017313 -0.018011 5 Cl -0.000003 -0.018508 6 Cl -0.018508 -0.049975 7 Cl 16.822908 -0.018508 8 Cl -0.018508 16.884295 Mulliken charges: 1 1 Al 0.493010 2 Al 0.493010 3 Br -0.149735 4 Br -0.149735 5 Cl -0.183840 6 Cl -0.159436 7 Cl -0.183840 8 Cl -0.159436 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.493010 2 Al 0.493010 3 Br -0.149735 4 Br -0.149735 5 Cl -0.183840 6 Cl -0.159436 7 Cl -0.183840 8 Cl -0.159436 Electronic spatial extent (au): = 2637.0762 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -114.6674 YY= -116.8489 ZZ= -102.9126 XY= -0.5877 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1911 YY= -5.3726 ZZ= 8.5638 XY= -0.5877 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1362.6533 YYYY= -3094.9484 ZZZZ= -521.5889 XXXY= -130.7227 XXXZ= 0.0000 YYYX= -137.6141 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -757.4974 XXZZ= -322.3758 YYZZ= -572.3755 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -45.7036 N-N= 8.239062462970D+02 E-N=-7.231241384313D+03 KE= 2.329923749475D+03 Symmetry AG KE= 1.006872495078D+03 Symmetry BG KE= 1.577368086991D+02 Symmetry AU KE= 4.362799827473D+02 Symmetry BU KE= 7.290344629508D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -101.591783 137.057721 2 (AU)--O -101.591762 137.060768 3 (AG)--O -101.537237 137.060069 4 (BU)--O -101.537230 137.061016 5 (AG)--O -56.163475 79.221815 6 (BU)--O -56.163457 79.224137 7 (AG)--O -9.527502 21.697831 8 (AU)--O -9.527446 21.705357 9 (AG)--O -9.471007 21.704211 10 (BU)--O -9.470987 21.706695 11 (BU)--O -7.285476 20.529877 12 (BG)--O -7.285460 20.532914 13 (AU)--O -7.284595 20.537383 14 (AG)--O -7.284588 20.540029 15 (BU)--O -7.281165 20.542530 16 (BG)--O -7.281134 20.547705 17 (BU)--O -7.230624 20.535277 18 (AG)--O -7.230622 20.535494 19 (BG)--O -7.225961 20.546424 20 (AU)--O -7.225958 20.546828 21 (BU)--O -7.225748 20.544102 22 (AG)--O -7.225740 20.545559 23 (AG)--O -4.251312 10.834696 24 (BU)--O -4.251297 10.838073 25 (BG)--O -2.805300 9.814156 26 (AU)--O -2.805298 9.814081 27 (AG)--O -2.804511 9.805548 28 (BU)--O -2.804479 9.805817 29 (AG)--O -2.802800 9.804072 30 (BU)--O -2.802790 9.805568 31 (AG)--O -0.910556 2.878683 32 (AU)--O -0.887682 3.150096 33 (BU)--O -0.837311 3.022806 34 (AG)--O -0.835570 3.070377 35 (BU)--O -0.780328 0.524484 36 (AG)--O -0.779318 0.532409 37 (BU)--O -0.511153 1.853801 38 (AG)--O -0.508384 2.053545 39 (BG)--O -0.463842 2.081915 40 (BU)--O -0.433447 1.941471 41 (AG)--O -0.429981 1.976469 42 (AU)--O -0.412307 2.468489 43 (BU)--O -0.408922 2.056186 44 (BG)--O -0.401348 2.254897 45 (AG)--O -0.388615 1.284273 46 (BU)--O -0.371792 1.568766 47 (AU)--O -0.356660 2.125483 48 (AG)--O -0.352740 1.983492 49 (BU)--O -0.349340 2.056369 50 (BG)--O -0.348260 2.295656 51 (AU)--O -0.325850 0.731507 52 (BG)--O -0.320536 0.794736 53 (AG)--O -0.320380 0.849956 54 (BU)--O -0.318465 0.900255 55 (AG)--V -0.063870 1.935477 56 (BU)--V -0.047720 2.318720 57 (AU)--V -0.032063 1.323930 58 (BU)--V 0.014061 1.011502 59 (AG)--V 0.019700 1.489469 60 (BG)--V 0.028028 1.484969 61 (BU)--V 0.030371 1.264709 62 (AG)--V 0.050588 1.089658 63 (AG)--V 0.084316 1.049081 64 (BG)--V 0.115463 1.119937 65 (BU)--V 0.132426 1.262548 66 (AU)--V 0.146202 1.226929 67 (BU)--V 0.151854 1.473336 68 (AG)--V 0.169570 1.451271 69 (AG)--V 0.183295 1.455969 70 (BU)--V 0.196214 0.994723 71 (AG)--V 0.279085 1.480116 72 (BU)--V 0.329411 1.758162 73 (BG)--V 0.330184 2.238147 74 (AG)--V 0.332462 1.668248 75 (AU)--V 0.336814 1.487716 76 (AG)--V 0.351975 1.517911 77 (BU)--V 0.372553 1.271864 78 (BG)--V 0.374306 1.341257 79 (AU)--V 0.378348 2.008798 80 (AG)--V 0.412355 2.011913 81 (BU)--V 0.433762 1.718649 82 (BG)--V 0.441389 1.611837 83 (AU)--V 0.474210 2.241043 84 (BU)--V 0.478726 2.155438 85 (AG)--V 0.493705 2.501189 86 (AG)--V 0.525250 1.690793 87 (AU)--V 0.532587 2.208808 88 (BG)--V 0.533144 2.742129 89 (BU)--V 0.535845 1.854140 90 (BU)--V 0.543479 2.417197 91 (AU)--V 0.552167 2.532281 92 (BG)--V 0.553725 2.901846 93 (BG)--V 0.588514 1.639529 94 (AG)--V 0.617906 2.013866 95 (AU)--V 0.619409 2.106313 96 (BU)--V 0.634759 3.024415 97 (BU)--V 0.639554 2.275199 98 (AG)--V 0.645712 2.181092 99 (BU)--V 0.646738 1.889208 100 (AG)--V 0.670470 3.286970 101 (BU)--V 0.688722 2.780816 102 (AG)--V 0.743172 2.606071 103 (AU)--V 0.798366 2.667613 104 (BG)--V 0.805442 2.650477 105 (AU)--V 0.818525 2.694509 106 (AG)--V 0.844594 2.685677 107 (AG)--V 0.846803 2.638212 108 (BU)--V 0.848038 2.656982 109 (AU)--V 0.854966 2.642668 110 (BG)--V 0.856508 2.640603 111 (BU)--V 0.867339 2.667499 112 (AG)--V 0.898076 2.660194 113 (BG)--V 0.950957 2.669303 114 (AU)--V 0.954660 2.688938 115 (AG)--V 0.968933 2.734145 116 (BU)--V 0.979911 2.694497 117 (BU)--V 1.051465 3.076156 118 (AG)--V 1.065501 3.292000 119 (AU)--V 1.091870 2.863995 120 (BG)--V 1.144442 2.930807 121 (AG)--V 1.255288 3.174538 122 (BU)--V 1.258499 3.168173 123 (BU)--V 19.298264 4.376335 124 (AG)--V 19.410183 4.380321 Total kinetic energy from orbitals= 2.329923749475D+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: Trans Al2Cl4Br2 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 -55.60924 2 Al 1 S Cor( 2S) 1.99944 -4.77037 3 Al 1 S Val( 3S) 0.63385 -0.22835 4 Al 1 S Ryd( 4S) 0.00112 0.18509 5 Al 1 px Cor( 2p) 1.99996 -2.79909 6 Al 1 px Val( 3p) 0.35497 -0.00049 7 Al 1 px Ryd( 4p) 0.00948 0.22878 8 Al 1 py Cor( 2p) 1.99992 -2.80164 9 Al 1 py Val( 3p) 0.32231 -0.04339 10 Al 1 py Ryd( 4p) 0.00577 0.18233 11 Al 1 pz Cor( 2p) 1.99992 -2.80335 12 Al 1 pz Val( 3p) 0.29870 -0.06807 13 Al 1 pz Ryd( 4p) 0.00415 0.14227 14 Al 1 dxy Ryd( 3d) 0.01432 0.50971 15 Al 1 dxz Ryd( 3d) 0.00822 0.40555 16 Al 1 dyz Ryd( 3d) 0.01118 0.50167 17 Al 1 dx2y2 Ryd( 3d) 0.01518 0.46995 18 Al 1 dz2 Ryd( 3d) 0.00509 0.46664 19 Al 2 S Cor( 1S) 2.00000 -55.60924 20 Al 2 S Cor( 2S) 1.99944 -4.77037 21 Al 2 S Val( 3S) 0.63385 -0.22835 22 Al 2 S Ryd( 4S) 0.00112 0.18509 23 Al 2 px Cor( 2p) 1.99996 -2.79909 24 Al 2 px Val( 3p) 0.35497 -0.00049 25 Al 2 px Ryd( 4p) 0.00948 0.22878 26 Al 2 py Cor( 2p) 1.99992 -2.80164 27 Al 2 py Val( 3p) 0.32231 -0.04339 28 Al 2 py Ryd( 4p) 0.00577 0.18233 29 Al 2 pz Cor( 2p) 1.99992 -2.80335 30 Al 2 pz Val( 3p) 0.29870 -0.06807 31 Al 2 pz Ryd( 4p) 0.00415 0.14227 32 Al 2 dxy Ryd( 3d) 0.01432 0.50971 33 Al 2 dxz Ryd( 3d) 0.00822 0.40555 34 Al 2 dyz Ryd( 3d) 0.01118 0.50167 35 Al 2 dx2y2 Ryd( 3d) 0.01518 0.46995 36 Al 2 dz2 Ryd( 3d) 0.00509 0.46664 37 Br 3 S Val( 4S) 1.89088 -0.71012 38 Br 3 S Ryd( 5S) 0.00002 19.04918 39 Br 3 px Val( 4p) 1.72680 -0.32597 40 Br 3 px Ryd( 5p) 0.00087 0.56932 41 Br 3 py Val( 4p) 1.85879 -0.31549 42 Br 3 py Ryd( 5p) 0.00036 0.60697 43 Br 3 pz Val( 4p) 1.91942 -0.31196 44 Br 3 pz Ryd( 5p) 0.00023 0.55457 45 Br 4 S Val( 4S) 1.89088 -0.71012 46 Br 4 S Ryd( 5S) 0.00002 19.04918 47 Br 4 px Val( 4p) 1.72680 -0.32597 48 Br 4 px Ryd( 5p) 0.00087 0.56932 49 Br 4 py Val( 4p) 1.85879 -0.31549 50 Br 4 py Ryd( 5p) 0.00036 0.60697 51 Br 4 pz Val( 4p) 1.91942 -0.31196 52 Br 4 pz Ryd( 5p) 0.00023 0.55457 53 Cl 5 S Cor( 1S) 2.00000 -100.87464 54 Cl 5 S Cor( 2S) 1.99977 -9.78045 55 Cl 5 S Val( 3S) 1.88586 -1.09768 56 Cl 5 S Ryd( 4S) 0.00018 0.68558 57 Cl 5 px Cor( 2p) 1.99995 -7.22525 58 Cl 5 px Val( 3p) 1.78603 -0.36858 59 Cl 5 px Ryd( 4p) 0.00113 0.49293 60 Cl 5 py Cor( 2p) 1.99997 -7.22291 61 Cl 5 py Val( 3p) 1.88517 -0.34929 62 Cl 5 py Ryd( 4p) 0.00044 0.55280 63 Cl 5 pz Cor( 2p) 1.99999 -7.22209 64 Cl 5 pz Val( 3p) 1.92293 -0.34333 65 Cl 5 pz Ryd( 4p) 0.00035 0.50877 66 Cl 5 dxy Ryd( 3d) 0.00221 0.97734 67 Cl 5 dxz Ryd( 3d) 0.00098 0.87872 68 Cl 5 dyz Ryd( 3d) 0.00032 0.85917 69 Cl 5 dx2y2 Ryd( 3d) 0.00169 0.92656 70 Cl 5 dz2 Ryd( 3d) 0.00084 0.90600 71 Cl 6 S Cor( 1S) 2.00000 -100.72214 72 Cl 6 S Cor( 2S) 1.99979 -10.05698 73 Cl 6 S Val( 3S) 1.86638 -1.13322 74 Cl 6 S Ryd( 4S) 0.00066 0.70250 75 Cl 6 px Cor( 2p) 1.99999 -7.27660 76 Cl 6 px Val( 3p) 1.95180 -0.39682 77 Cl 6 px Ryd( 4p) 0.00011 0.51185 78 Cl 6 py Cor( 2p) 1.99994 -7.28051 79 Cl 6 py Val( 3p) 1.76411 -0.41541 80 Cl 6 py Ryd( 4p) 0.00017 0.64058 81 Cl 6 pz Cor( 2p) 1.99997 -7.27984 82 Cl 6 pz Val( 3p) 1.84075 -0.42384 83 Cl 6 pz Ryd( 4p) 0.00024 0.52251 84 Cl 6 dxy Ryd( 3d) 0.00028 0.80970 85 Cl 6 dxz Ryd( 3d) 0.00120 0.80849 86 Cl 6 dyz Ryd( 3d) 0.00346 0.96144 87 Cl 6 dx2y2 Ryd( 3d) 0.00048 0.86046 88 Cl 6 dz2 Ryd( 3d) 0.00193 0.83364 89 Cl 7 S Cor( 1S) 2.00000 -100.87464 90 Cl 7 S Cor( 2S) 1.99977 -9.78045 91 Cl 7 S Val( 3S) 1.88586 -1.09768 92 Cl 7 S Ryd( 4S) 0.00018 0.68558 93 Cl 7 px Cor( 2p) 1.99995 -7.22525 94 Cl 7 px Val( 3p) 1.78603 -0.36858 95 Cl 7 px Ryd( 4p) 0.00113 0.49293 96 Cl 7 py Cor( 2p) 1.99997 -7.22291 97 Cl 7 py Val( 3p) 1.88517 -0.34929 98 Cl 7 py Ryd( 4p) 0.00044 0.55280 99 Cl 7 pz Cor( 2p) 1.99999 -7.22209 100 Cl 7 pz Val( 3p) 1.92293 -0.34333 101 Cl 7 pz Ryd( 4p) 0.00035 0.50877 102 Cl 7 dxy Ryd( 3d) 0.00221 0.97734 103 Cl 7 dxz Ryd( 3d) 0.00098 0.87872 104 Cl 7 dyz Ryd( 3d) 0.00032 0.85917 105 Cl 7 dx2y2 Ryd( 3d) 0.00169 0.92656 106 Cl 7 dz2 Ryd( 3d) 0.00084 0.90600 107 Cl 8 S Cor( 1S) 2.00000 -100.72214 108 Cl 8 S Cor( 2S) 1.99979 -10.05698 109 Cl 8 S Val( 3S) 1.86638 -1.13322 110 Cl 8 S Ryd( 4S) 0.00066 0.70250 111 Cl 8 px Cor( 2p) 1.99999 -7.27660 112 Cl 8 px Val( 3p) 1.95180 -0.39682 113 Cl 8 px Ryd( 4p) 0.00011 0.51185 114 Cl 8 py Cor( 2p) 1.99994 -7.28051 115 Cl 8 py Val( 3p) 1.76411 -0.41541 116 Cl 8 py Ryd( 4p) 0.00017 0.64058 117 Cl 8 pz Cor( 2p) 1.99997 -7.27984 118 Cl 8 pz Val( 3p) 1.84075 -0.42384 119 Cl 8 pz Ryd( 4p) 0.00024 0.52251 120 Cl 8 dxy Ryd( 3d) 0.00028 0.80970 121 Cl 8 dxz Ryd( 3d) 0.00120 0.80849 122 Cl 8 dyz Ryd( 3d) 0.00346 0.96144 123 Cl 8 dx2y2 Ryd( 3d) 0.00048 0.86046 124 Cl 8 dz2 Ryd( 3d) 0.00193 0.83364 [ 56 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Al 1 1.31643 9.99924 1.60983 0.07450 11.68357 Al 2 1.31643 9.99924 1.60983 0.07450 11.68357 Br 3 -0.39737 28.00000 7.39590 0.00147 35.39737 Br 4 -0.39737 28.00000 7.39590 0.00147 35.39737 Cl 5 -0.48781 9.99968 7.47998 0.00814 17.48781 Cl 6 -0.43126 9.99969 7.42304 0.00853 17.43126 Cl 7 -0.48781 9.99968 7.47998 0.00814 17.48781 Cl 8 -0.43126 9.99969 7.42304 0.00853 17.43126 ======================================================================= * Total * 0.00000 115.99721 47.81750 0.18529 164.00000 Natural Population -------------------------------------------------------- Effective Core 56.00000 Core 59.99721 ( 99.9953% of 60) Valence 47.81750 ( 99.6198% of 48) Natural Minimal Basis 163.81471 ( 99.8870% of 164) Natural Rydberg Basis 0.18529 ( 0.1130% of 164) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.63)3p( 0.98)3d( 0.05)4p( 0.02) Al 2 [core]3S( 0.63)3p( 0.98)3d( 0.05)4p( 0.02) Br 3 [core]4S( 1.89)4p( 5.51) Br 4 [core]4S( 1.89)4p( 5.51) Cl 5 [core]3S( 1.89)3p( 5.59)3d( 0.01) Cl 6 [core]3S( 1.87)3p( 5.56)3d( 0.01) Cl 7 [core]3S( 1.89)3p( 5.59)3d( 0.01) Cl 8 [core]3S( 1.87)3p( 5.56)3d( 0.01) 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) 1.90 162.96685 1.03315 30 8 0 16 0 4 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 56.00000 Core 59.99719 ( 99.995% of 60) Valence Lewis 46.96966 ( 97.853% of 48) ================== ============================ Total Lewis 162.96685 ( 99.370% of 164) ----------------------------------------------------- Valence non-Lewis 0.84714 ( 0.517% of 164) Rydberg non-Lewis 0.18601 ( 0.113% of 164) ================== ============================ Total non-Lewis 1.03315 ( 0.630% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96927) BD ( 1)Al 1 -Br 4 ( 21.10%) 0.4594*Al 1 s( 29.64%)p 2.29( 67.81%)d 0.09( 2.55%) 0.0000 0.0001 -0.5445 0.0002 0.0000 -0.6929 -0.0517 -0.0001 -0.4408 -0.0303 0.0000 0.0000 0.0000 -0.1188 0.0000 0.0000 -0.0827 0.0674 ( 78.90%) 0.8883*Br 4 s( 21.66%)p 3.62( 78.34%) -0.4654 -0.0010 0.7642 0.0226 0.4459 0.0105 0.0000 0.0000 2. (1.96823) BD ( 1)Al 1 -Cl 6 ( 12.06%) 0.3472*Al 1 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 -0.0010 0.4486 0.0129 0.0000 0.0052 -0.0015 0.0003 -0.5373 -0.0159 0.0002 0.6894 0.0461 -0.0015 0.0028 -0.1501 -0.0874 0.0447 ( 87.94%) 0.9378*Cl 6 s( 22.75%)p 3.39( 77.11%)d 0.01( 0.14%) 0.0000 -0.0002 0.4769 0.0078 0.0000 0.0056 0.0000 0.0000 0.7064 0.0006 0.0000 -0.5216 0.0048 0.0002 -0.0002 -0.0310 -0.0102 0.0175 3. (1.97670) BD ( 1)Al 1 -Cl 7 ( 17.32%) 0.4162*Al 1 s( 29.96%)p 2.25( 67.41%)d 0.09( 2.63%) 0.0000 -0.0001 0.5472 -0.0127 0.0000 -0.6979 -0.0448 0.0000 0.4294 0.0243 0.0000 0.0000 0.0000 -0.1174 0.0000 0.0000 0.0874 -0.0702 ( 82.68%) 0.9093*Cl 7 s( 28.99%)p 2.44( 70.82%)d 0.01( 0.19%) 0.0000 0.0000 0.5385 -0.0003 0.0000 0.7352 -0.0235 0.0000 -0.4087 0.0096 0.0000 0.0000 0.0000 -0.0321 0.0000 0.0000 0.0194 -0.0212 4. (1.96823) BD ( 1)Al 1 -Cl 8 ( 12.06%) 0.3472*Al 1 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 -0.0010 0.4486 0.0129 0.0000 0.0052 -0.0015 0.0003 -0.5373 -0.0159 -0.0002 -0.6894 -0.0461 -0.0015 -0.0028 0.1501 -0.0874 0.0447 ( 87.94%) 0.9378*Cl 8 s( 22.75%)p 3.39( 77.11%)d 0.01( 0.14%) 0.0000 -0.0002 0.4769 0.0078 0.0000 0.0056 0.0000 0.0000 0.7064 0.0006 0.0000 0.5216 -0.0048 0.0002 0.0002 0.0310 -0.0102 0.0175 5. (1.96927) BD ( 1)Al 2 -Br 3 ( 21.10%) 0.4594*Al 2 s( 29.64%)p 2.29( 67.81%)d 0.09( 2.55%) 0.0000 -0.0001 0.5445 -0.0002 0.0000 -0.6929 -0.0517 -0.0001 -0.4408 -0.0303 0.0000 0.0000 0.0000 0.1188 0.0000 0.0000 0.0827 -0.0674 ( 78.90%) 0.8883*Br 3 s( 21.66%)p 3.62( 78.34%) 0.4654 0.0010 0.7642 0.0226 0.4459 0.0105 0.0000 0.0000 6. (1.97670) BD ( 1)Al 2 -Cl 5 ( 17.32%) 0.4162*Al 2 s( 29.96%)p 2.25( 67.41%)d 0.09( 2.63%) 0.0000 0.0001 -0.5472 0.0127 0.0000 -0.6979 -0.0448 0.0000 0.4294 0.0243 0.0000 0.0000 0.0000 0.1174 0.0000 0.0000 -0.0874 0.0702 ( 82.68%) 0.9093*Cl 5 s( 28.99%)p 2.44( 70.82%)d 0.01( 0.19%) 0.0000 0.0000 -0.5385 0.0003 0.0000 0.7352 -0.0235 0.0000 -0.4087 0.0096 0.0000 0.0000 0.0000 0.0321 0.0000 0.0000 -0.0194 0.0212 7. (1.96823) BD ( 1)Al 2 -Cl 6 ( 12.06%) 0.3472*Al 2 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 0.0010 -0.4486 -0.0129 0.0000 0.0052 -0.0015 0.0003 -0.5373 -0.0159 -0.0002 -0.6894 -0.0461 0.0015 0.0028 -0.1501 0.0874 -0.0447 ( 87.94%) 0.9378*Cl 6 s( 22.75%)p 3.39( 77.11%)d 0.01( 0.14%) 0.0000 0.0002 -0.4769 -0.0078 0.0000 0.0056 0.0000 0.0000 0.7064 0.0006 0.0000 0.5216 -0.0048 -0.0002 -0.0002 -0.0310 0.0102 -0.0175 8. (1.96823) BD ( 1)Al 2 -Cl 8 ( 12.06%) 0.3472*Al 2 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 0.0010 -0.4486 -0.0129 0.0000 0.0052 -0.0015 0.0003 -0.5373 -0.0159 0.0002 0.6894 0.0461 0.0015 -0.0028 0.1501 0.0874 -0.0447 ( 87.94%) 0.9378*Cl 8 s( 22.75%)p 3.39( 77.11%)d 0.01( 0.14%) 0.0000 0.0002 -0.4769 -0.0078 0.0000 0.0056 0.0000 0.0000 0.7064 0.0006 0.0000 -0.5216 0.0048 -0.0002 0.0002 0.0310 0.0102 -0.0175 9. (2.00000) CR ( 1)Al 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99943) CR ( 2)Al 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0001 11. (1.99996) CR ( 3)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99992) CR ( 4)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99991) CR ( 5)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 14. (2.00000) CR ( 1)Al 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99943) CR ( 2)Al 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0001 16. (1.99996) CR ( 3)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99992) CR ( 4)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99991) CR ( 5)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 19. (2.00000) CR ( 1)Cl 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 20. (1.99977) CR ( 2)Cl 5 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99995) CR ( 3)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 -1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99997) CR ( 4)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99999) CR ( 5)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (2.00000) CR ( 1)Cl 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 25. (1.99979) CR ( 2)Cl 6 s(100.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99999) CR ( 3)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.99994) CR ( 4)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. (1.99997) CR ( 5)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. (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 30. (1.99977) CR ( 2)Cl 7 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. (1.99995) CR ( 3)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. (1.99997) CR ( 4)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33. (1.99999) CR ( 5)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. (2.00000) CR ( 1)Cl 8 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. (1.99979) CR ( 2)Cl 8 s(100.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. (1.99999) CR ( 3)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. (1.99994) CR ( 4)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. (1.99997) CR ( 5)Cl 8 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. (1.97996) LP ( 1)Br 3 s( 78.29%)p 0.28( 21.71%) 0.8848 -0.0005 -0.4138 -0.0017 -0.2142 -0.0009 0.0000 0.0000 40. (1.92812) LP ( 2)Br 3 s( 0.04%)p99.99( 99.96%) 0.0208 0.0003 0.4944 -0.0043 -0.8689 0.0077 0.0000 0.0000 41. (1.91961) LP ( 3)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0099 42. (1.97996) LP ( 1)Br 4 s( 78.29%)p 0.28( 21.71%) 0.8848 -0.0005 0.4138 0.0017 0.2142 0.0009 0.0000 0.0000 43. (1.92812) LP ( 2)Br 4 s( 0.04%)p99.99( 99.96%) 0.0208 0.0003 -0.4944 0.0043 0.8689 -0.0077 0.0000 0.0000 44. (1.91961) LP ( 3)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0099 45. (1.98349) LP ( 1)Cl 5 s( 70.98%)p 0.41( 29.00%)d 0.00( 0.02%) 0.0000 -0.0004 0.8425 0.0004 0.0002 0.4756 -0.0076 -0.0001 -0.2526 0.0034 0.0000 0.0000 0.0000 0.0095 0.0000 0.0000 -0.0060 0.0066 46. (1.93148) LP ( 2)Cl 5 s( 0.01%)p 1.00( 99.93%)d 0.00( 0.06%) 0.0000 0.0000 0.0087 -0.0007 0.0000 -0.4809 -0.0052 0.0000 -0.8763 -0.0096 0.0000 0.0000 0.0000 0.0126 0.0000 0.0000 0.0215 0.0004 47. (1.92440) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0117 0.0000 -0.0218 0.0122 0.0000 0.0000 48. (1.98242) LP ( 1)Cl 6 s( 54.50%)p 0.83( 45.47%)d 0.00( 0.03%) 0.0000 -0.0002 0.7382 -0.0089 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.6743 -0.0037 0.0000 0.0000 0.0000 -0.0004 -0.0171 49. (1.95292) LP ( 2)Cl 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.9997 0.0057 0.0000 -0.0079 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.0231 0.0003 0.0000 0.0000 50. (1.98349) LP ( 1)Cl 7 s( 70.98%)p 0.41( 29.00%)d 0.00( 0.02%) 0.0000 -0.0004 0.8425 0.0004 -0.0002 -0.4756 0.0076 0.0001 0.2526 -0.0034 0.0000 0.0000 0.0000 0.0095 0.0000 0.0000 -0.0060 0.0066 51. (1.93148) LP ( 2)Cl 7 s( 0.01%)p 1.00( 99.93%)d 0.00( 0.06%) 0.0000 0.0000 0.0087 -0.0007 0.0000 0.4809 0.0052 0.0000 0.8763 0.0096 0.0000 0.0000 0.0000 0.0126 0.0000 0.0000 0.0215 0.0004 52. (1.92440) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0117 0.0000 0.0218 -0.0122 0.0000 0.0000 53. (1.98242) LP ( 1)Cl 8 s( 54.50%)p 0.83( 45.47%)d 0.00( 0.03%) 0.0000 -0.0002 0.7382 -0.0089 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.6743 0.0037 0.0000 0.0000 0.0000 -0.0004 -0.0171 54. (1.95292) LP ( 2)Cl 8 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.9997 0.0057 0.0000 -0.0079 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0231 -0.0003 0.0000 0.0000 55. (0.02590) RY*( 1)Al 1 s( 0.14%)p99.99( 20.38%)d99.99( 79.48%) 0.0000 0.0000 0.0299 0.0221 0.0000 0.0075 -0.0368 0.0000 0.1988 -0.4036 0.0000 0.0000 0.0000 -0.0494 0.0000 0.0000 -0.8416 0.2900 56. (0.02301) RY*( 2)Al 1 s( 0.00%)p 1.00( 19.84%)d 4.04( 80.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2209 -0.3868 0.0000 -0.0308 0.8948 0.0000 0.0000 57. (0.02014) RY*( 3)Al 1 s( 0.03%)p99.99( 36.68%)d99.99( 63.30%) 0.0000 0.0000 -0.0014 0.0160 0.0000 0.1750 -0.5797 0.0000 -0.0074 0.0095 0.0000 0.0000 0.0000 -0.7930 0.0000 0.0000 0.0577 -0.0285 58. (0.00828) RY*( 4)Al 1 s( 0.00%)p 1.00( 1.19%)d82.75( 98.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 -0.1093 0.0000 0.9939 -0.0132 0.0000 0.0000 59. (0.00520) RY*( 5)Al 1 s( 1.93%)p33.62( 64.80%)d17.26( 33.27%) 0.0000 0.0000 0.0071 0.1387 0.0000 -0.0395 -0.7304 0.0000 -0.0049 -0.3359 0.0000 0.0000 0.0000 0.5350 0.0000 0.0000 0.1955 0.0913 60. (0.00311) RY*( 6)Al 1 s( 4.61%)p10.41( 47.94%)d10.30( 47.45%) 0.0000 0.0000 0.0172 0.2139 0.0000 0.0166 0.3332 0.0000 0.0017 -0.6067 0.0000 0.0000 0.0000 -0.2264 0.0000 0.0000 0.4562 0.4638 61. (0.00206) RY*( 7)Al 1 s( 0.00%)p 1.00( 83.47%)d 0.20( 16.53%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0239 0.9133 0.0000 0.1056 0.3926 0.0000 0.0000 62. (0.00187) RY*( 8)Al 1 s( 8.15%)p 3.05( 24.83%)d 8.23( 67.02%) 0.0000 0.0000 -0.0222 0.2845 0.0000 0.0032 0.1155 0.0000 -0.0560 -0.4815 0.0000 0.0000 0.0000 -0.0582 0.0000 0.0000 -0.0579 -0.8145 63. (0.00068) RY*( 9)Al 1 s( 85.28%)p 0.14( 12.36%)d 0.03( 2.36%) 0.0000 0.0000 -0.0038 0.9235 0.0000 -0.0117 0.0072 0.0000 0.0340 0.3496 0.0000 0.0000 0.0000 0.0034 0.0000 0.0000 -0.0944 0.1211 64. (0.02590) RY*( 1)Al 2 s( 0.14%)p99.99( 20.38%)d99.99( 79.48%) 0.0000 0.0000 0.0299 0.0221 0.0000 -0.0075 0.0368 0.0000 -0.1988 0.4036 0.0000 0.0000 0.0000 -0.0494 0.0000 0.0000 -0.8416 0.2900 65. (0.02301) RY*( 2)Al 2 s( 0.00%)p 1.00( 19.84%)d 4.04( 80.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2209 0.3868 0.0000 -0.0308 0.8948 0.0000 0.0000 66. (0.02014) RY*( 3)Al 2 s( 0.03%)p99.99( 36.68%)d99.99( 63.30%) 0.0000 0.0000 -0.0014 0.0160 0.0000 -0.1750 0.5797 0.0000 0.0074 -0.0095 0.0000 0.0000 0.0000 -0.7930 0.0000 0.0000 0.0577 -0.0285 67. (0.00828) RY*( 4)Al 2 s( 0.00%)p 1.00( 1.19%)d82.75( 98.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.1093 0.0000 0.9939 -0.0132 0.0000 0.0000 68. (0.00520) RY*( 5)Al 2 s( 1.93%)p33.62( 64.80%)d17.26( 33.27%) 0.0000 0.0000 0.0071 0.1387 0.0000 0.0395 0.7304 0.0000 0.0049 0.3359 0.0000 0.0000 0.0000 0.5350 0.0000 0.0000 0.1955 0.0913 69. (0.00311) RY*( 6)Al 2 s( 4.61%)p10.41( 47.94%)d10.30( 47.45%) 0.0000 0.0000 0.0172 0.2139 0.0000 -0.0166 -0.3332 0.0000 -0.0017 0.6067 0.0000 0.0000 0.0000 -0.2264 0.0000 0.0000 0.4562 0.4638 70. (0.00206) RY*( 7)Al 2 s( 0.00%)p 1.00( 83.47%)d 0.20( 16.53%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0239 0.9133 0.0000 -0.1056 -0.3926 0.0000 0.0000 71. (0.00187) RY*( 8)Al 2 s( 8.15%)p 3.05( 24.83%)d 8.23( 67.02%) 0.0000 0.0000 -0.0222 0.2845 0.0000 -0.0032 -0.1155 0.0000 0.0560 0.4815 0.0000 0.0000 0.0000 -0.0582 0.0000 0.0000 -0.0579 -0.8145 72. (0.00068) RY*( 9)Al 2 s( 85.28%)p 0.14( 12.36%)d 0.03( 2.36%) 0.0000 0.0000 -0.0038 0.9235 0.0000 0.0117 -0.0072 0.0000 -0.0340 -0.3496 0.0000 0.0000 0.0000 0.0034 0.0000 0.0000 -0.0944 0.1211 73. (0.00007) RY*( 1)Br 3 s( 13.29%)p 6.53( 86.71%) 74. (0.00005) RY*( 2)Br 3 s( 2.71%)p35.85( 97.29%) 75. (0.00004) RY*( 3)Br 3 s( 0.00%)p 1.00(100.00%) 76. (0.00001) RY*( 4)Br 3 s( 84.01%)p 0.19( 15.99%) 77. (0.00007) RY*( 1)Br 4 s( 13.29%)p 6.53( 86.71%) 78. (0.00005) RY*( 2)Br 4 s( 2.71%)p35.85( 97.29%) 79. (0.00004) RY*( 3)Br 4 s( 0.00%)p 1.00(100.00%) 80. (0.00001) RY*( 4)Br 4 s( 84.01%)p 0.19( 15.99%) 81. (0.00027) RY*( 1)Cl 5 s( 60.53%)p 0.15( 9.07%)d 0.50( 30.40%) 0.0000 0.0000 0.0013 0.7780 0.0000 -0.0129 -0.1281 0.0000 -0.0109 0.2721 0.0000 0.0000 0.0000 -0.3328 0.0000 0.0000 -0.4255 0.1101 82. (0.00015) RY*( 2)Cl 5 s( 8.00%)p 2.78( 22.24%)d 8.72( 69.76%) 0.0000 0.0000 -0.0082 0.2827 0.0000 0.0289 0.2282 0.0000 -0.0064 0.4116 0.0000 0.0000 0.0000 -0.1528 0.0000 0.0000 0.7359 -0.3643 83. (0.00011) RY*( 3)Cl 5 s( 0.00%)p 1.00( 45.94%)d 1.18( 54.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0105 0.6777 0.0000 0.6510 -0.3418 0.0000 0.0000 84. (0.00012) RY*( 4)Cl 5 s( 1.17%)p50.55( 59.29%)d33.71( 39.54%) 0.0000 0.0000 0.0100 0.1078 0.0000 -0.0266 -0.7106 0.0000 0.0292 0.2938 0.0000 0.0000 0.0000 0.5346 0.0000 0.0000 0.2400 0.2281 85. (0.00007) RY*( 5)Cl 5 s( 0.00%)p 1.00( 50.25%)d 0.99( 49.75%) 86. (0.00004) RY*( 6)Cl 5 s( 7.18%)p10.02( 71.92%)d 2.91( 20.91%) 87. (0.00001) RY*( 7)Cl 5 s( 0.00%)p 1.00( 3.88%)d24.80( 96.12%) 88. (0.00001) RY*( 8)Cl 5 s( 19.45%)p 1.26( 24.52%)d 2.88( 56.03%) 89. (0.00001) RY*( 9)Cl 5 s( 3.69%)p 3.58( 13.21%)d22.53( 83.10%) 90. (0.00039) RY*( 1)Cl 6 s( 0.37%)p24.53( 9.04%)d99.99( 90.59%) 0.0000 0.0000 -0.0006 0.0607 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0216 -0.2999 0.1189 0.0000 0.0000 -0.4445 -0.8331 91. (0.00035) RY*( 2)Cl 6 s( 67.59%)p 0.22( 14.75%)d 0.26( 17.65%) 0.0000 0.0000 0.0005 0.8222 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0105 -0.3839 -0.3998 0.0000 0.0000 0.0896 0.0930 92. (0.00026) RY*( 3)Cl 6 s( 0.00%)p 1.00( 9.51%)d 9.52( 90.49%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0011 0.0134 0.0000 0.0419 -0.3052 0.0000 0.0000 0.0000 0.0000 0.0509 0.9499 0.0000 0.0000 93. (0.00026) RY*( 4)Cl 6 s( 10.60%)p 0.32( 3.37%)d 8.11( 86.02%) 0.0000 0.0000 0.0003 0.3256 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0073 -0.1835 0.9070 0.0000 0.0000 0.1021 0.1646 94. (0.00018) RY*( 5)Cl 6 s( 0.00%)p 1.00( 47.54%)d 1.10( 52.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0165 -0.0352 0.0000 0.0075 0.6884 0.0000 0.0000 0.0000 0.0000 0.7006 0.1837 0.0000 0.0000 95. (0.00014) RY*( 6)Cl 6 s( 12.80%)p 2.90( 37.09%)d 3.92( 50.11%) 0.0000 0.0000 -0.0091 0.3576 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0220 0.6086 0.0394 0.0000 0.0000 -0.6842 0.1771 96. (0.00014) RY*( 7)Cl 6 s( 0.00%)p 1.00( 43.53%)d 1.30( 56.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0156 -0.1095 0.0000 0.0103 0.6504 0.0000 0.0000 0.0000 0.0000 -0.7093 0.2481 0.0000 0.0000 97. (0.00005) RY*( 8)Cl 6 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) 98. (0.00002) RY*( 9)Cl 6 s( 8.63%)p 4.16( 35.86%)d 6.43( 55.51%) 99. (0.00027) RY*( 1)Cl 7 s( 60.53%)p 0.15( 9.07%)d 0.50( 30.40%) 0.0000 0.0000 0.0013 0.7780 0.0000 0.0129 0.1281 0.0000 0.0109 -0.2721 0.0000 0.0000 0.0000 -0.3328 0.0000 0.0000 -0.4255 0.1101 100. (0.00015) RY*( 2)Cl 7 s( 8.00%)p 2.78( 22.24%)d 8.72( 69.76%) 0.0000 0.0000 -0.0082 0.2827 0.0000 -0.0289 -0.2282 0.0000 0.0064 -0.4116 0.0000 0.0000 0.0000 -0.1528 0.0000 0.0000 0.7359 -0.3643 101. (0.00011) RY*( 3)Cl 7 s( 0.00%)p 1.00( 45.94%)d 1.18( 54.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0105 0.6777 0.0000 -0.6510 0.3418 0.0000 0.0000 102. (0.00012) RY*( 4)Cl 7 s( 1.17%)p50.55( 59.29%)d33.71( 39.54%) 0.0000 0.0000 0.0100 0.1078 0.0000 0.0266 0.7106 0.0000 -0.0292 -0.2938 0.0000 0.0000 0.0000 0.5346 0.0000 0.0000 0.2400 0.2281 103. (0.00007) RY*( 5)Cl 7 s( 0.00%)p 1.00( 50.25%)d 0.99( 49.75%) 104. (0.00004) RY*( 6)Cl 7 s( 7.18%)p10.02( 71.92%)d 2.91( 20.91%) 105. (0.00001) RY*( 7)Cl 7 s( 0.00%)p 1.00( 3.88%)d24.80( 96.12%) 106. (0.00001) RY*( 8)Cl 7 s( 19.45%)p 1.26( 24.52%)d 2.88( 56.03%) 107. (0.00001) RY*( 9)Cl 7 s( 3.69%)p 3.58( 13.21%)d22.53( 83.10%) 108. (0.00039) RY*( 1)Cl 8 s( 0.37%)p24.53( 9.04%)d99.99( 90.59%) 0.0000 0.0000 -0.0006 0.0607 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0216 0.2999 0.1189 0.0000 0.0000 -0.4445 -0.8331 109. (0.00035) RY*( 2)Cl 8 s( 67.59%)p 0.22( 14.75%)d 0.26( 17.65%) 0.0000 0.0000 0.0005 0.8222 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0105 0.3839 -0.3998 0.0000 0.0000 0.0896 0.0930 110. (0.00026) RY*( 3)Cl 8 s( 0.00%)p 1.00( 9.51%)d 9.52( 90.49%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0011 -0.0134 0.0000 -0.0419 0.3052 0.0000 0.0000 0.0000 0.0000 0.0509 0.9499 0.0000 0.0000 111. (0.00026) RY*( 4)Cl 8 s( 10.60%)p 0.32( 3.37%)d 8.11( 86.02%) 0.0000 0.0000 0.0003 0.3256 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0073 0.1835 0.9070 0.0000 0.0000 0.1021 0.1646 112. (0.00018) RY*( 5)Cl 8 s( 0.00%)p 1.00( 47.54%)d 1.10( 52.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0165 0.0352 0.0000 -0.0075 -0.6884 0.0000 0.0000 0.0000 0.0000 0.7006 0.1837 0.0000 0.0000 113. (0.00014) RY*( 6)Cl 8 s( 12.80%)p 2.90( 37.09%)d 3.92( 50.11%) 0.0000 0.0000 -0.0091 0.3576 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0220 -0.6086 0.0394 0.0000 0.0000 -0.6842 0.1771 114. (0.00014) RY*( 7)Cl 8 s( 0.00%)p 1.00( 43.53%)d 1.30( 56.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0156 -0.1095 0.0000 0.0103 0.6504 0.0000 0.0000 0.0000 0.0000 0.7093 -0.2481 0.0000 0.0000 115. (0.00005) RY*( 8)Cl 8 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) 116. (0.00002) RY*( 9)Cl 8 s( 8.63%)p 4.16( 35.86%)d 6.43( 55.51%) 117. (0.07480) BD*( 1)Al 1 -Br 4 ( 78.90%) 0.8883*Al 1 s( 29.64%)p 2.29( 67.81%)d 0.09( 2.55%) 0.0000 0.0001 -0.5445 0.0002 0.0000 -0.6929 -0.0517 -0.0001 -0.4408 -0.0303 0.0000 0.0000 0.0000 -0.1188 0.0000 0.0000 -0.0827 0.0674 ( 21.10%) -0.4594*Br 4 s( 21.66%)p 3.62( 78.34%) -0.4654 -0.0010 0.7642 0.0226 0.4459 0.0105 0.0000 0.0000 118. (0.13491) BD*( 1)Al 1 -Cl 6 ( 87.94%) 0.9378*Al 1 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 -0.0010 0.4486 0.0129 0.0000 0.0052 -0.0015 0.0003 -0.5373 -0.0159 0.0002 0.6894 0.0461 -0.0015 0.0028 -0.1501 -0.0874 0.0447 ( 12.06%) -0.3472*Cl 6 s( 22.75%)p 3.39( 77.11%)d 0.01( 0.14%) 0.0000 -0.0002 0.4769 0.0078 0.0000 0.0056 0.0000 0.0000 0.7064 0.0006 0.0000 -0.5216 0.0048 0.0002 -0.0002 -0.0310 -0.0102 0.0175 119. (0.07895) BD*( 1)Al 1 -Cl 7 ( 82.68%) 0.9093*Al 1 s( 29.96%)p 2.25( 67.41%)d 0.09( 2.63%) 0.0000 -0.0001 0.5472 -0.0127 0.0000 -0.6979 -0.0448 0.0000 0.4294 0.0243 0.0000 0.0000 0.0000 -0.1174 0.0000 0.0000 0.0874 -0.0702 ( 17.32%) -0.4162*Cl 7 s( 28.99%)p 2.44( 70.82%)d 0.01( 0.19%) 0.0000 0.0000 0.5385 -0.0003 0.0000 0.7352 -0.0235 0.0000 -0.4087 0.0096 0.0000 0.0000 0.0000 -0.0321 0.0000 0.0000 0.0194 -0.0212 120. (0.13491) BD*( 1)Al 1 -Cl 8 ( 87.94%) 0.9378*Al 1 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 -0.0010 0.4486 0.0129 0.0000 0.0052 -0.0015 0.0003 -0.5373 -0.0159 -0.0002 -0.6894 -0.0461 -0.0015 -0.0028 0.1501 -0.0874 0.0447 ( 12.06%) -0.3472*Cl 8 s( 22.75%)p 3.39( 77.11%)d 0.01( 0.14%) 0.0000 -0.0002 0.4769 0.0078 0.0000 0.0056 0.0000 0.0000 0.7064 0.0006 0.0000 0.5216 -0.0048 0.0002 0.0002 0.0310 -0.0102 0.0175 121. (0.07480) BD*( 1)Al 2 -Br 3 ( 78.90%) 0.8883*Al 2 s( 29.64%)p 2.29( 67.81%)d 0.09( 2.55%) 0.0000 -0.0001 0.5445 -0.0002 0.0000 -0.6929 -0.0517 -0.0001 -0.4408 -0.0303 0.0000 0.0000 0.0000 0.1188 0.0000 0.0000 0.0827 -0.0674 ( 21.10%) -0.4594*Br 3 s( 21.66%)p 3.62( 78.34%) 0.4654 0.0010 0.7642 0.0226 0.4459 0.0105 0.0000 0.0000 122. (0.07895) BD*( 1)Al 2 -Cl 5 ( 82.68%) 0.9093*Al 2 s( 29.96%)p 2.25( 67.41%)d 0.09( 2.63%) 0.0000 0.0001 -0.5472 0.0127 0.0000 -0.6979 -0.0448 0.0000 0.4294 0.0243 0.0000 0.0000 0.0000 0.1174 0.0000 0.0000 -0.0874 0.0702 ( 17.32%) -0.4162*Cl 5 s( 28.99%)p 2.44( 70.82%)d 0.01( 0.19%) 0.0000 0.0000 -0.5385 0.0003 0.0000 0.7352 -0.0235 0.0000 -0.4087 0.0096 0.0000 0.0000 0.0000 0.0321 0.0000 0.0000 -0.0194 0.0212 123. (0.13491) BD*( 1)Al 2 -Cl 6 ( 87.94%) 0.9378*Al 2 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 0.0010 -0.4486 -0.0129 0.0000 0.0052 -0.0015 0.0003 -0.5373 -0.0159 -0.0002 -0.6894 -0.0461 0.0015 0.0028 -0.1501 0.0874 -0.0447 ( 12.06%) -0.3472*Cl 6 s( 22.75%)p 3.39( 77.11%)d 0.01( 0.14%) 0.0000 0.0002 -0.4769 -0.0078 0.0000 0.0056 0.0000 0.0000 0.7064 0.0006 0.0000 0.5216 -0.0048 -0.0002 -0.0002 -0.0310 0.0102 -0.0175 124. (0.13491) BD*( 1)Al 2 -Cl 8 ( 87.94%) 0.9378*Al 2 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 0.0010 -0.4486 -0.0129 0.0000 0.0052 -0.0015 0.0003 -0.5373 -0.0159 0.0002 0.6894 0.0461 0.0015 -0.0028 0.1501 0.0874 -0.0447 ( 12.06%) -0.3472*Cl 8 s( 22.75%)p 3.39( 77.11%)d 0.01( 0.14%) 0.0000 0.0002 -0.4769 -0.0078 0.0000 0.0056 0.0000 0.0000 0.7064 0.0006 0.0000 -0.5216 0.0048 -0.0002 0.0002 0.0310 0.0102 -0.0175 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Al 1 -Br 4 90.0 29.7 90.0 32.3 2.6 -- -- -- 2. BD ( 1)Al 1 -Cl 6 44.9 270.0 36.9 270.4 8.0 126.2 89.5 8.9 3. BD ( 1)Al 1 -Cl 7 90.0 151.3 90.0 148.6 2.7 -- -- -- 4. BD ( 1)Al 1 -Cl 8 135.1 270.0 143.1 270.4 8.0 53.8 89.5 8.9 5. BD ( 1)Al 2 -Br 3 90.0 209.7 90.0 212.3 2.6 -- -- -- 6. BD ( 1)Al 2 -Cl 5 90.0 331.3 90.0 328.6 2.7 -- -- -- 7. BD ( 1)Al 2 -Cl 6 44.9 90.0 36.9 90.4 8.0 126.2 269.5 8.9 8. BD ( 1)Al 2 -Cl 8 135.1 90.0 143.1 90.4 8.0 53.8 269.5 8.9 40. LP ( 2)Br 3 -- -- 90.0 299.6 -- -- -- -- 41. LP ( 3)Br 3 -- -- 0.0 0.0 -- -- -- -- 43. LP ( 2)Br 4 -- -- 90.0 119.6 -- -- -- -- 44. LP ( 3)Br 4 -- -- 0.0 0.0 -- -- -- -- 45. LP ( 1)Cl 5 -- -- 90.0 332.0 -- -- -- -- 46. LP ( 2)Cl 5 -- -- 90.0 241.2 -- -- -- -- 47. LP ( 3)Cl 5 -- -- 0.0 0.0 -- -- -- -- 48. LP ( 1)Cl 6 -- -- 0.0 0.0 -- -- -- -- 49. LP ( 2)Cl 6 -- -- 90.0 359.5 -- -- -- -- 50. LP ( 1)Cl 7 -- -- 90.0 152.0 -- -- -- -- 51. LP ( 2)Cl 7 -- -- 90.0 61.2 -- -- -- -- 52. LP ( 3)Cl 7 -- -- 0.0 0.0 -- -- -- -- 53. LP ( 1)Cl 8 -- -- 180.0 0.0 -- -- -- -- 54. LP ( 2)Cl 8 -- -- 90.0 359.5 -- -- -- -- 118. BD*( 1)Al 1 -Cl 6 44.9 270.0 36.9 270.4 8.0 126.2 89.5 8.9 120. BD*( 1)Al 1 -Cl 8 135.1 270.0 143.1 270.4 8.0 53.8 89.5 8.9 123. BD*( 1)Al 2 -Cl 6 44.9 90.0 36.9 90.4 8.0 126.2 269.5 8.9 124. BD*( 1)Al 2 -Cl 8 135.1 90.0 143.1 90.4 8.0 53.8 269.5 8.9 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Al 1 -Br 4 /118. BD*( 1)Al 1 -Cl 6 2.73 0.58 0.036 1. BD ( 1)Al 1 -Br 4 /119. BD*( 1)Al 1 -Cl 7 1.85 0.66 0.032 1. BD ( 1)Al 1 -Br 4 /120. BD*( 1)Al 1 -Cl 8 2.73 0.58 0.036 2. BD ( 1)Al 1 -Cl 6 / 56. RY*( 2)Al 1 0.54 1.06 0.021 2. BD ( 1)Al 1 -Cl 6 / 70. RY*( 7)Al 2 0.53 0.88 0.019 2. BD ( 1)Al 1 -Cl 6 /117. BD*( 1)Al 1 -Br 4 1.23 0.79 0.028 2. BD ( 1)Al 1 -Cl 6 /119. BD*( 1)Al 1 -Cl 7 1.13 0.78 0.027 2. BD ( 1)Al 1 -Cl 6 /120. BD*( 1)Al 1 -Cl 8 2.86 0.70 0.041 2. BD ( 1)Al 1 -Cl 6 /121. BD*( 1)Al 2 -Br 3 0.81 0.79 0.023 2. BD ( 1)Al 1 -Cl 6 /122. BD*( 1)Al 2 -Cl 5 0.51 0.78 0.018 2. BD ( 1)Al 1 -Cl 6 /123. BD*( 1)Al 2 -Cl 6 0.89 0.70 0.023 2. BD ( 1)Al 1 -Cl 6 /124. BD*( 1)Al 2 -Cl 8 2.33 0.70 0.037 3. BD ( 1)Al 1 -Cl 7 / 57. RY*( 3)Al 1 0.90 1.10 0.028 3. BD ( 1)Al 1 -Cl 7 /117. BD*( 1)Al 1 -Br 4 0.92 0.84 0.025 3. BD ( 1)Al 1 -Cl 7 /118. BD*( 1)Al 1 -Cl 6 1.75 0.75 0.033 3. BD ( 1)Al 1 -Cl 7 /120. BD*( 1)Al 1 -Cl 8 1.75 0.75 0.033 4. BD ( 1)Al 1 -Cl 8 / 56. RY*( 2)Al 1 0.54 1.06 0.021 4. BD ( 1)Al 1 -Cl 8 / 70. RY*( 7)Al 2 0.53 0.88 0.019 4. BD ( 1)Al 1 -Cl 8 /117. BD*( 1)Al 1 -Br 4 1.23 0.79 0.028 4. BD ( 1)Al 1 -Cl 8 /118. BD*( 1)Al 1 -Cl 6 2.86 0.70 0.041 4. BD ( 1)Al 1 -Cl 8 /119. BD*( 1)Al 1 -Cl 7 1.13 0.78 0.027 4. BD ( 1)Al 1 -Cl 8 /121. BD*( 1)Al 2 -Br 3 0.81 0.79 0.023 4. BD ( 1)Al 1 -Cl 8 /122. BD*( 1)Al 2 -Cl 5 0.51 0.78 0.018 4. BD ( 1)Al 1 -Cl 8 /123. BD*( 1)Al 2 -Cl 6 2.33 0.70 0.037 4. BD ( 1)Al 1 -Cl 8 /124. BD*( 1)Al 2 -Cl 8 0.89 0.70 0.023 5. BD ( 1)Al 2 -Br 3 /122. BD*( 1)Al 2 -Cl 5 1.85 0.66 0.032 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 -Cl 8 2.73 0.58 0.036 6. BD ( 1)Al 2 -Cl 5 / 66. RY*( 3)Al 2 0.90 1.10 0.028 6. BD ( 1)Al 2 -Cl 5 /121. BD*( 1)Al 2 -Br 3 0.92 0.84 0.025 6. BD ( 1)Al 2 -Cl 5 /123. BD*( 1)Al 2 -Cl 6 1.75 0.75 0.033 6. BD ( 1)Al 2 -Cl 5 /124. BD*( 1)Al 2 -Cl 8 1.75 0.75 0.033 7. BD ( 1)Al 2 -Cl 6 / 61. RY*( 7)Al 1 0.53 0.88 0.019 7. BD ( 1)Al 2 -Cl 6 / 65. RY*( 2)Al 2 0.54 1.06 0.021 7. BD ( 1)Al 2 -Cl 6 /117. BD*( 1)Al 1 -Br 4 0.81 0.79 0.023 7. BD ( 1)Al 2 -Cl 6 /118. BD*( 1)Al 1 -Cl 6 0.89 0.70 0.023 7. BD ( 1)Al 2 -Cl 6 /119. BD*( 1)Al 1 -Cl 7 0.51 0.78 0.018 7. BD ( 1)Al 2 -Cl 6 /120. BD*( 1)Al 1 -Cl 8 2.33 0.70 0.037 7. BD ( 1)Al 2 -Cl 6 /121. BD*( 1)Al 2 -Br 3 1.23 0.79 0.028 7. BD ( 1)Al 2 -Cl 6 /122. BD*( 1)Al 2 -Cl 5 1.13 0.78 0.027 7. BD ( 1)Al 2 -Cl 6 /124. BD*( 1)Al 2 -Cl 8 2.86 0.70 0.041 8. BD ( 1)Al 2 -Cl 8 / 61. RY*( 7)Al 1 0.53 0.88 0.019 8. BD ( 1)Al 2 -Cl 8 / 65. RY*( 2)Al 2 0.54 1.06 0.021 8. BD ( 1)Al 2 -Cl 8 /117. BD*( 1)Al 1 -Br 4 0.81 0.79 0.023 8. BD ( 1)Al 2 -Cl 8 /118. BD*( 1)Al 1 -Cl 6 2.33 0.70 0.037 8. BD ( 1)Al 2 -Cl 8 /119. BD*( 1)Al 1 -Cl 7 0.51 0.78 0.018 8. BD ( 1)Al 2 -Cl 8 /120. BD*( 1)Al 1 -Cl 8 0.89 0.70 0.023 8. BD ( 1)Al 2 -Cl 8 /121. BD*( 1)Al 2 -Br 3 1.23 0.79 0.028 8. BD ( 1)Al 2 -Cl 8 /122. BD*( 1)Al 2 -Cl 5 1.13 0.78 0.027 8. BD ( 1)Al 2 -Cl 8 /123. BD*( 1)Al 2 -Cl 6 2.86 0.70 0.041 10. CR ( 2)Al 1 /123. BD*( 1)Al 2 -Cl 6 0.94 4.80 0.062 10. CR ( 2)Al 1 /124. BD*( 1)Al 2 -Cl 8 0.94 4.80 0.062 15. CR ( 2)Al 2 /118. BD*( 1)Al 1 -Cl 6 0.94 4.80 0.062 15. CR ( 2)Al 2 /120. BD*( 1)Al 1 -Cl 8 0.94 4.80 0.062 20. CR ( 2)Cl 5 / 64. RY*( 1)Al 2 0.54 10.17 0.066 20. CR ( 2)Cl 5 / 66. RY*( 3)Al 2 2.01 10.16 0.128 20. CR ( 2)Cl 5 / 69. RY*( 6)Al 2 0.66 10.07 0.073 25. CR ( 2)Cl 6 / 55. RY*( 1)Al 1 0.51 10.44 0.065 25. CR ( 2)Cl 6 / 56. RY*( 2)Al 1 0.73 10.45 0.079 25. CR ( 2)Cl 6 / 64. RY*( 1)Al 2 0.51 10.44 0.065 25. CR ( 2)Cl 6 / 65. RY*( 2)Al 2 0.73 10.45 0.079 30. CR ( 2)Cl 7 / 55. RY*( 1)Al 1 0.54 10.17 0.066 30. CR ( 2)Cl 7 / 57. RY*( 3)Al 1 2.01 10.16 0.128 30. CR ( 2)Cl 7 / 60. RY*( 6)Al 1 0.66 10.07 0.073 35. CR ( 2)Cl 8 / 55. RY*( 1)Al 1 0.51 10.44 0.065 35. CR ( 2)Cl 8 / 56. RY*( 2)Al 1 0.73 10.45 0.079 35. CR ( 2)Cl 8 / 64. RY*( 1)Al 2 0.51 10.44 0.065 35. CR ( 2)Cl 8 / 65. RY*( 2)Al 2 0.73 10.45 0.079 39. LP ( 1)Br 3 / 64. RY*( 1)Al 2 0.59 1.01 0.022 39. LP ( 1)Br 3 / 66. RY*( 3)Al 2 1.42 1.00 0.034 39. LP ( 1)Br 3 / 68. RY*( 5)Al 2 1.51 0.97 0.034 39. LP ( 1)Br 3 / 73. RY*( 1)Br 3 0.66 4.32 0.048 39. LP ( 1)Br 3 / 76. RY*( 4)Br 3 0.86 16.34 0.106 39. LP ( 1)Br 3 /122. BD*( 1)Al 2 -Cl 5 0.90 0.73 0.023 40. LP ( 2)Br 3 / 64. RY*( 1)Al 2 1.56 0.70 0.030 40. LP ( 2)Br 3 / 69. RY*( 6)Al 2 0.57 0.59 0.017 40. LP ( 2)Br 3 /122. BD*( 1)Al 2 -Cl 5 6.03 0.42 0.045 40. LP ( 2)Br 3 /123. BD*( 1)Al 2 -Cl 6 2.81 0.34 0.028 40. LP ( 2)Br 3 /124. BD*( 1)Al 2 -Cl 8 2.81 0.34 0.028 41. LP ( 3)Br 3 / 65. RY*( 2)Al 2 0.97 0.70 0.024 41. LP ( 3)Br 3 / 67. RY*( 4)Al 2 1.25 0.71 0.027 41. LP ( 3)Br 3 /123. BD*( 1)Al 2 -Cl 6 5.96 0.34 0.041 41. LP ( 3)Br 3 /124. BD*( 1)Al 2 -Cl 8 5.96 0.34 0.041 42. LP ( 1)Br 4 / 55. RY*( 1)Al 1 0.59 1.01 0.022 42. LP ( 1)Br 4 / 57. RY*( 3)Al 1 1.42 1.00 0.034 42. LP ( 1)Br 4 / 59. RY*( 5)Al 1 1.51 0.97 0.034 42. LP ( 1)Br 4 / 77. RY*( 1)Br 4 0.66 4.32 0.048 42. LP ( 1)Br 4 / 80. RY*( 4)Br 4 0.86 16.34 0.106 42. LP ( 1)Br 4 /119. BD*( 1)Al 1 -Cl 7 0.90 0.73 0.023 43. LP ( 2)Br 4 / 55. RY*( 1)Al 1 1.56 0.70 0.030 43. LP ( 2)Br 4 / 60. RY*( 6)Al 1 0.57 0.59 0.017 43. LP ( 2)Br 4 /118. BD*( 1)Al 1 -Cl 6 2.81 0.34 0.028 43. LP ( 2)Br 4 /119. BD*( 1)Al 1 -Cl 7 6.03 0.42 0.045 43. LP ( 2)Br 4 /120. BD*( 1)Al 1 -Cl 8 2.81 0.34 0.028 44. LP ( 3)Br 4 / 56. RY*( 2)Al 1 0.97 0.70 0.024 44. LP ( 3)Br 4 / 58. RY*( 4)Al 1 1.25 0.71 0.027 44. LP ( 3)Br 4 /118. BD*( 1)Al 1 -Cl 6 5.96 0.34 0.041 44. LP ( 3)Br 4 /120. BD*( 1)Al 1 -Cl 8 5.96 0.34 0.041 45. LP ( 1)Cl 5 / 64. RY*( 1)Al 2 0.60 1.28 0.025 45. LP ( 1)Cl 5 / 66. RY*( 3)Al 2 2.50 1.26 0.050 45. LP ( 1)Cl 5 / 69. RY*( 6)Al 2 0.92 1.17 0.029 45. LP ( 1)Cl 5 /121. BD*( 1)Al 2 -Br 3 1.23 1.00 0.032 46. LP ( 2)Cl 5 / 64. RY*( 1)Al 2 2.50 0.73 0.038 46. LP ( 2)Cl 5 / 66. RY*( 3)Al 2 0.71 0.72 0.020 46. LP ( 2)Cl 5 / 73. RY*( 1)Br 3 0.65 4.04 0.047 46. LP ( 2)Cl 5 / 76. RY*( 4)Br 3 0.82 16.06 0.104 46. LP ( 2)Cl 5 /121. BD*( 1)Al 2 -Br 3 7.37 0.45 0.052 46. LP ( 2)Cl 5 /123. BD*( 1)Al 2 -Cl 6 3.14 0.37 0.031 46. LP ( 2)Cl 5 /124. BD*( 1)Al 2 -Cl 8 3.14 0.37 0.031 47. LP ( 3)Cl 5 / 65. RY*( 2)Al 2 1.30 0.73 0.028 47. LP ( 3)Cl 5 / 67. RY*( 4)Al 2 1.92 0.75 0.034 47. LP ( 3)Cl 5 /123. BD*( 1)Al 2 -Cl 6 6.24 0.37 0.044 47. LP ( 3)Cl 5 /124. BD*( 1)Al 2 -Cl 8 6.24 0.37 0.044 48. LP ( 1)Cl 6 / 55. RY*( 1)Al 1 0.54 1.19 0.023 48. LP ( 1)Cl 6 / 56. RY*( 2)Al 1 1.00 1.20 0.031 48. LP ( 1)Cl 6 / 64. RY*( 1)Al 2 0.54 1.19 0.023 48. LP ( 1)Cl 6 / 65. RY*( 2)Al 2 1.00 1.20 0.031 49. LP ( 2)Cl 6 /117. BD*( 1)Al 1 -Br 4 3.14 0.51 0.036 49. LP ( 2)Cl 6 /119. BD*( 1)Al 1 -Cl 7 2.94 0.51 0.035 49. LP ( 2)Cl 6 /121. BD*( 1)Al 2 -Br 3 3.14 0.51 0.036 49. LP ( 2)Cl 6 /122. BD*( 1)Al 2 -Cl 5 2.94 0.51 0.035 50. LP ( 1)Cl 7 / 55. RY*( 1)Al 1 0.60 1.28 0.025 50. LP ( 1)Cl 7 / 57. RY*( 3)Al 1 2.50 1.26 0.050 50. LP ( 1)Cl 7 / 60. RY*( 6)Al 1 0.92 1.17 0.029 50. LP ( 1)Cl 7 /117. BD*( 1)Al 1 -Br 4 1.23 1.00 0.032 51. LP ( 2)Cl 7 / 55. RY*( 1)Al 1 2.50 0.73 0.038 51. LP ( 2)Cl 7 / 57. RY*( 3)Al 1 0.71 0.72 0.020 51. LP ( 2)Cl 7 / 77. RY*( 1)Br 4 0.65 4.04 0.047 51. LP ( 2)Cl 7 / 80. RY*( 4)Br 4 0.82 16.06 0.104 51. LP ( 2)Cl 7 /117. BD*( 1)Al 1 -Br 4 7.37 0.45 0.052 51. LP ( 2)Cl 7 /118. BD*( 1)Al 1 -Cl 6 3.14 0.37 0.031 51. LP ( 2)Cl 7 /120. BD*( 1)Al 1 -Cl 8 3.14 0.37 0.031 52. LP ( 3)Cl 7 / 56. RY*( 2)Al 1 1.30 0.73 0.028 52. LP ( 3)Cl 7 / 58. RY*( 4)Al 1 1.92 0.75 0.034 52. LP ( 3)Cl 7 /118. BD*( 1)Al 1 -Cl 6 6.24 0.37 0.044 52. LP ( 3)Cl 7 /120. BD*( 1)Al 1 -Cl 8 6.24 0.37 0.044 53. LP ( 1)Cl 8 / 55. RY*( 1)Al 1 0.54 1.19 0.023 53. LP ( 1)Cl 8 / 56. RY*( 2)Al 1 1.00 1.20 0.031 53. LP ( 1)Cl 8 / 64. RY*( 1)Al 2 0.54 1.19 0.023 53. LP ( 1)Cl 8 / 65. RY*( 2)Al 2 1.00 1.20 0.031 54. LP ( 2)Cl 8 /117. BD*( 1)Al 1 -Br 4 3.14 0.51 0.036 54. LP ( 2)Cl 8 /119. BD*( 1)Al 1 -Cl 7 2.94 0.51 0.035 54. LP ( 2)Cl 8 /121. BD*( 1)Al 2 -Br 3 3.14 0.51 0.036 54. LP ( 2)Cl 8 /122. BD*( 1)Al 2 -Cl 5 2.94 0.51 0.035 118. BD*( 1)Al 1 -Cl 6 / 55. RY*( 1)Al 1 1.28 0.36 0.068 118. BD*( 1)Al 1 -Cl 6 / 56. RY*( 2)Al 1 3.19 0.37 0.108 118. BD*( 1)Al 1 -Cl 6 / 92. RY*( 3)Cl 6 0.65 1.01 0.088 118. BD*( 1)Al 1 -Cl 6 /117. BD*( 1)Al 1 -Br 4 2.78 0.09 0.043 118. BD*( 1)Al 1 -Cl 6 /119. BD*( 1)Al 1 -Cl 7 1.83 0.08 0.034 120. BD*( 1)Al 1 -Cl 8 / 55. RY*( 1)Al 1 1.28 0.36 0.068 120. BD*( 1)Al 1 -Cl 8 / 56. RY*( 2)Al 1 3.19 0.37 0.108 120. BD*( 1)Al 1 -Cl 8 /110. RY*( 3)Cl 8 0.65 1.01 0.088 120. BD*( 1)Al 1 -Cl 8 /117. BD*( 1)Al 1 -Br 4 2.78 0.09 0.043 120. BD*( 1)Al 1 -Cl 8 /119. BD*( 1)Al 1 -Cl 7 1.83 0.08 0.034 123. BD*( 1)Al 2 -Cl 6 / 64. RY*( 1)Al 2 1.28 0.36 0.068 123. BD*( 1)Al 2 -Cl 6 / 65. RY*( 2)Al 2 3.19 0.37 0.108 123. BD*( 1)Al 2 -Cl 6 / 92. RY*( 3)Cl 6 0.65 1.01 0.088 123. BD*( 1)Al 2 -Cl 6 /121. BD*( 1)Al 2 -Br 3 2.78 0.09 0.043 123. BD*( 1)Al 2 -Cl 6 /122. BD*( 1)Al 2 -Cl 5 1.83 0.08 0.034 124. BD*( 1)Al 2 -Cl 8 / 64. RY*( 1)Al 2 1.28 0.36 0.068 124. BD*( 1)Al 2 -Cl 8 / 65. RY*( 2)Al 2 3.19 0.37 0.108 124. BD*( 1)Al 2 -Cl 8 /110. RY*( 3)Cl 8 0.65 1.01 0.088 124. BD*( 1)Al 2 -Cl 8 /121. BD*( 1)Al 2 -Br 3 2.78 0.09 0.043 124. BD*( 1)Al 2 -Cl 8 /122. BD*( 1)Al 2 -Cl 5 1.83 0.08 0.034 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Al2Cl4Br2) 1. BD ( 1)Al 1 -Br 4 1.96927 -0.55263 118(g),120(g),119(g) 2. BD ( 1)Al 1 -Cl 6 1.96823 -0.67329 120(g),124(v),117(g),119(g) 123(g),121(v),56(g),70(v) 122(v) 3. BD ( 1)Al 1 -Cl 7 1.97670 -0.72704 118(g),120(g),117(g),57(g) 4. BD ( 1)Al 1 -Cl 8 1.96823 -0.67329 118(g),123(v),117(g),119(g) 124(g),121(v),56(g),70(v) 122(v) 5. BD ( 1)Al 2 -Br 3 1.96927 -0.55263 123(g),124(g),122(g) 6. BD ( 1)Al 2 -Cl 5 1.97670 -0.72704 123(g),124(g),121(g),66(g) 7. BD ( 1)Al 2 -Cl 6 1.96823 -0.67329 124(g),120(v),121(g),122(g) 118(g),117(v),65(g),61(v) 119(v) 8. BD ( 1)Al 2 -Cl 8 1.96823 -0.67329 123(g),118(v),121(g),122(g) 120(g),117(v),65(g),61(v) 119(v) 9. CR ( 1)Al 1 2.00000 -55.60925 10. CR ( 2)Al 1 1.99943 -4.77077 123(v),124(v) 11. CR ( 3)Al 1 1.99996 -2.79909 12. CR ( 4)Al 1 1.99992 -2.80165 13. CR ( 5)Al 1 1.99991 -2.80333 14. CR ( 1)Al 2 2.00000 -55.60925 15. CR ( 2)Al 2 1.99943 -4.77077 118(v),120(v) 16. CR ( 3)Al 2 1.99996 -2.79909 17. CR ( 4)Al 2 1.99992 -2.80165 18. CR ( 5)Al 2 1.99991 -2.80333 19. CR ( 1)Cl 5 2.00000 -100.87467 20. CR ( 2)Cl 5 1.99977 -9.78154 66(v),69(v),64(v) 21. CR ( 3)Cl 5 1.99995 -7.22523 22. CR ( 4)Cl 5 1.99997 -7.22290 23. CR ( 5)Cl 5 1.99999 -7.22209 24. CR ( 1)Cl 6 2.00000 -100.72217 25. CR ( 2)Cl 6 1.99979 -10.05807 56(v),65(v),55(v),64(v) 26. CR ( 3)Cl 6 1.99999 -7.27663 27. CR ( 4)Cl 6 1.99994 -7.28049 28. CR ( 5)Cl 6 1.99997 -7.27984 29. CR ( 1)Cl 7 2.00000 -100.87467 30. CR ( 2)Cl 7 1.99977 -9.78154 57(v),60(v),55(v) 31. CR ( 3)Cl 7 1.99995 -7.22523 32. CR ( 4)Cl 7 1.99997 -7.22290 33. CR ( 5)Cl 7 1.99999 -7.22209 34. CR ( 1)Cl 8 2.00000 -100.72217 35. CR ( 2)Cl 8 1.99979 -10.05807 56(v),65(v),55(v),64(v) 36. CR ( 3)Cl 8 1.99999 -7.27663 37. CR ( 4)Cl 8 1.99994 -7.28049 38. CR ( 5)Cl 8 1.99997 -7.27984 39. LP ( 1)Br 3 1.97996 -0.62593 68(v),66(v),122(v),76(g) 73(g),64(v) 40. LP ( 2)Br 3 1.92812 -0.31077 122(v),123(v),124(v),64(v) 69(v) 41. LP ( 3)Br 3 1.91961 -0.31210 123(v),124(v),67(v),65(v) 42. LP ( 1)Br 4 1.97996 -0.62593 59(v),57(v),119(v),80(g) 77(g),55(v) 43. LP ( 2)Br 4 1.92812 -0.31077 119(v),118(v),120(v),55(v) 60(v) 44. LP ( 3)Br 4 1.91961 -0.31210 118(v),120(v),58(v),56(v) 45. LP ( 1)Cl 5 1.98349 -0.89060 66(v),121(v),69(v),64(v) 46. LP ( 2)Cl 5 1.93148 -0.34148 121(v),123(v),124(v),64(v) 76(r),66(v),73(r) 47. LP ( 3)Cl 5 1.92440 -0.34353 123(v),124(v),67(v),65(v) 48. LP ( 1)Cl 6 1.98242 -0.80907 56(v),65(v),55(v),64(v) 49. LP ( 2)Cl 6 1.95292 -0.39708 117(v),121(v),119(v),122(v) 50. LP ( 1)Cl 7 1.98349 -0.89060 57(v),117(v),60(v),55(v) 51. LP ( 2)Cl 7 1.93148 -0.34148 117(v),118(v),120(v),55(v) 80(r),57(v),77(r) 52. LP ( 3)Cl 7 1.92440 -0.34353 118(v),120(v),58(v),56(v) 53. LP ( 1)Cl 8 1.98242 -0.80907 56(v),65(v),55(v),64(v) 54. LP ( 2)Cl 8 1.95292 -0.39708 117(v),121(v),119(v),122(v) 55. RY*( 1)Al 1 0.02590 0.38571 56. RY*( 2)Al 1 0.02301 0.39091 57. RY*( 3)Al 1 0.02014 0.37416 58. RY*( 4)Al 1 0.00828 0.40268 59. RY*( 5)Al 1 0.00520 0.34104 60. RY*( 6)Al 1 0.00311 0.28378 61. RY*( 7)Al 1 0.00206 0.20988 62. RY*( 8)Al 1 0.00187 0.36983 63. RY*( 9)Al 1 0.00068 0.19471 64. RY*( 1)Al 2 0.02590 0.38571 65. RY*( 2)Al 2 0.02301 0.39091 66. RY*( 3)Al 2 0.02014 0.37416 67. RY*( 4)Al 2 0.00828 0.40268 68. RY*( 5)Al 2 0.00520 0.34104 69. RY*( 6)Al 2 0.00311 0.28378 70. RY*( 7)Al 2 0.00206 0.20988 71. RY*( 8)Al 2 0.00187 0.36983 72. RY*( 9)Al 2 0.00068 0.19471 73. RY*( 1)Br 3 0.00007 3.69804 74. RY*( 2)Br 3 0.00005 0.80693 75. RY*( 3)Br 3 0.00004 0.55471 76. RY*( 4)Br 3 0.00001 15.71746 77. RY*( 1)Br 4 0.00007 3.69804 78. RY*( 2)Br 4 0.00005 0.80693 79. RY*( 3)Br 4 0.00004 0.55471 80. RY*( 4)Br 4 0.00001 15.71746 81. RY*( 1)Cl 5 0.00027 0.79673 82. RY*( 2)Cl 5 0.00015 0.89415 83. RY*( 3)Cl 5 0.00011 0.64807 84. RY*( 4)Cl 5 0.00012 0.57373 85. RY*( 5)Cl 5 0.00007 0.75528 86. RY*( 6)Cl 5 0.00004 0.71852 87. RY*( 7)Cl 5 0.00001 0.84350 88. RY*( 8)Cl 5 0.00001 0.75033 89. RY*( 9)Cl 5 0.00001 0.80514 90. RY*( 1)Cl 6 0.00039 0.75262 91. RY*( 2)Cl 6 0.00035 0.76807 92. RY*( 3)Cl 6 0.00026 1.03291 93. RY*( 4)Cl 6 0.00026 0.80505 94. RY*( 5)Cl 6 0.00018 0.69482 95. RY*( 6)Cl 6 0.00014 0.63284 96. RY*( 7)Cl 6 0.00014 0.67224 97. RY*( 8)Cl 6 0.00005 0.52106 98. RY*( 9)Cl 6 0.00002 0.77052 99. RY*( 1)Cl 7 0.00027 0.79673 100. RY*( 2)Cl 7 0.00015 0.89415 101. RY*( 3)Cl 7 0.00011 0.64807 102. RY*( 4)Cl 7 0.00012 0.57373 103. RY*( 5)Cl 7 0.00007 0.75528 104. RY*( 6)Cl 7 0.00004 0.71852 105. RY*( 7)Cl 7 0.00001 0.84350 106. RY*( 8)Cl 7 0.00001 0.75033 107. RY*( 9)Cl 7 0.00001 0.80514 108. RY*( 1)Cl 8 0.00039 0.75262 109. RY*( 2)Cl 8 0.00035 0.76807 110. RY*( 3)Cl 8 0.00026 1.03291 111. RY*( 4)Cl 8 0.00026 0.80505 112. RY*( 5)Cl 8 0.00018 0.69482 113. RY*( 6)Cl 8 0.00014 0.63284 114. RY*( 7)Cl 8 0.00014 0.67224 115. RY*( 8)Cl 8 0.00005 0.52106 116. RY*( 9)Cl 8 0.00002 0.77052 117. BD*( 1)Al 1 -Br 4 0.07480 0.11268 118. BD*( 1)Al 1 -Cl 6 0.13491 0.02576 123(g),120(g),124(v),56(g) 117(g),119(g),55(g),92(g) 119. BD*( 1)Al 1 -Cl 7 0.07895 0.10888 120. BD*( 1)Al 1 -Cl 8 0.13491 0.02576 124(g),118(g),123(v),56(g) 117(g),119(g),55(g),110(g) 121. BD*( 1)Al 2 -Br 3 0.07480 0.11268 122. BD*( 1)Al 2 -Cl 5 0.07895 0.10888 123. BD*( 1)Al 2 -Cl 6 0.13491 0.02576 118(g),124(g),120(v),65(g) 121(g),122(g),64(g),92(g) 124. BD*( 1)Al 2 -Cl 8 0.13491 0.02576 120(g),123(g),118(v),65(g) 121(g),122(g),64(g),110(g) ------------------------------- Total Lewis 162.96685 ( 99.3700%) Valence non-Lewis 0.84714 ( 0.5166%) Rydberg non-Lewis 0.18601 ( 0.1134%) ------------------------------- Total unit 1 164.00000 (100.0000%) Charge unit 1 0.00000 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 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 -0.000085755 -0.000047755 0.000000000 2 13 0.000085755 0.000047755 0.000000000 3 35 -0.000036099 0.000023275 0.000000000 4 35 0.000036099 -0.000023275 0.000000000 5 17 -0.000012301 -0.000053862 0.000000000 6 17 0.000000000 0.000000000 -0.000048225 7 17 0.000012301 0.000053862 0.000000000 8 17 0.000000000 0.000000000 0.000048225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085755 RMS 0.000037480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055298 RMS 0.000020449 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 0.10138 0.11446 0.11446 0.13519 Eigenvalues --- 0.13519 0.13587 0.13587 0.14715 0.14715 Eigenvalues --- 0.14871 0.15696 0.16106 0.16745 0.18098 Eigenvalues --- 0.25000 0.25749 0.25749 RFO step: Lambda=-8.48242516D-08 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009784 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.24D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29818 0.00004 0.00000 0.00037 0.00037 4.29855 R2 4.34358 -0.00003 0.00000 -0.00021 -0.00021 4.34336 R3 3.95642 0.00006 0.00000 0.00021 0.00021 3.95663 R4 4.34358 -0.00003 0.00000 -0.00021 -0.00021 4.34336 R5 4.29818 0.00004 0.00000 0.00037 0.00037 4.29855 R6 3.95642 0.00006 0.00000 0.00021 0.00021 3.95663 R7 4.34358 -0.00003 0.00000 -0.00021 -0.00021 4.34336 R8 4.34358 -0.00003 0.00000 -0.00021 -0.00021 4.34336 A1 1.92869 0.00000 0.00000 0.00002 0.00002 1.92871 A2 2.12087 -0.00001 0.00000 -0.00006 -0.00006 2.12081 A3 1.92869 0.00000 0.00000 0.00002 0.00002 1.92871 A4 1.91720 0.00000 0.00000 0.00002 0.00002 1.91722 A5 1.57367 0.00000 0.00000 -0.00001 -0.00001 1.57366 A6 1.91720 0.00000 0.00000 0.00002 0.00002 1.91722 A7 2.12087 -0.00001 0.00000 -0.00006 -0.00006 2.12081 A8 1.92869 0.00000 0.00000 0.00002 0.00002 1.92871 A9 1.92869 0.00000 0.00000 0.00002 0.00002 1.92871 A10 1.91720 0.00000 0.00000 0.00002 0.00002 1.91722 A11 1.91720 0.00000 0.00000 0.00002 0.00002 1.91722 A12 1.57367 0.00000 0.00000 -0.00001 -0.00001 1.57366 A13 1.56792 0.00000 0.00000 0.00001 0.00001 1.56794 A14 1.56792 0.00000 0.00000 0.00001 0.00001 1.56794 D1 -1.95527 0.00000 0.00000 -0.00002 -0.00002 -1.95529 D2 1.94120 0.00000 0.00000 0.00002 0.00002 1.94122 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 1.95527 0.00000 0.00000 0.00002 0.00002 1.95529 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -1.94120 0.00000 0.00000 -0.00002 -0.00002 -1.94122 D7 -1.95527 0.00000 0.00000 -0.00002 -0.00002 -1.95529 D8 1.94120 0.00000 0.00000 0.00002 0.00002 1.94122 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 1.95527 0.00000 0.00000 0.00002 0.00002 1.95529 D11 -1.94120 0.00000 0.00000 -0.00002 -0.00002 -1.94122 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000251 0.001800 YES RMS Displacement 0.000098 0.001200 YES Predicted change in Energy=-4.241213D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 2.2745 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2985 -DE/DX = 0.0 ! ! R3 R(1,7) 2.0936 -DE/DX = 0.0001 ! ! R4 R(1,8) 2.2985 -DE/DX = 0.0 ! ! R5 R(2,3) 2.2745 -DE/DX = 0.0 ! ! R6 R(2,5) 2.0936 -DE/DX = 0.0001 ! ! R7 R(2,6) 2.2985 -DE/DX = 0.0 ! ! R8 R(2,8) 2.2985 -DE/DX = 0.0 ! ! A1 A(4,1,6) 110.5057 -DE/DX = 0.0 ! ! A2 A(4,1,7) 121.5167 -DE/DX = 0.0 ! ! A3 A(4,1,8) 110.5057 -DE/DX = 0.0 ! ! A4 A(6,1,7) 109.8473 -DE/DX = 0.0 ! ! A5 A(6,1,8) 90.1647 -DE/DX = 0.0 ! ! A6 A(7,1,8) 109.8473 -DE/DX = 0.0 ! ! A7 A(3,2,5) 121.5167 -DE/DX = 0.0 ! ! A8 A(3,2,6) 110.5057 -DE/DX = 0.0 ! ! A9 A(3,2,8) 110.5057 -DE/DX = 0.0 ! ! A10 A(5,2,6) 109.8473 -DE/DX = 0.0 ! ! A11 A(5,2,8) 109.8473 -DE/DX = 0.0 ! ! A12 A(6,2,8) 90.1647 -DE/DX = 0.0 ! ! A13 A(1,6,2) 89.8353 -DE/DX = 0.0 ! ! A14 A(1,8,2) 89.8353 -DE/DX = 0.0 ! ! D1 D(4,1,6,2) -112.0289 -DE/DX = 0.0 ! ! D2 D(7,1,6,2) 111.2227 -DE/DX = 0.0 ! ! D3 D(8,1,6,2) 0.0 -DE/DX = 0.0 ! ! D4 D(4,1,8,2) 112.0289 -DE/DX = 0.0 ! ! D5 D(6,1,8,2) 0.0 -DE/DX = 0.0 ! ! D6 D(7,1,8,2) -111.2227 -DE/DX = 0.0 ! ! D7 D(3,2,6,1) -112.0289 -DE/DX = 0.0 ! ! D8 D(5,2,6,1) 111.2227 -DE/DX = 0.0 ! ! D9 D(8,2,6,1) 0.0 -DE/DX = 0.0 ! ! D10 D(3,2,8,1) 112.0289 -DE/DX = 0.0 ! ! D11 D(5,2,8,1) -111.2227 -DE/DX = 0.0 ! ! D12 D(6,2,8,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.504147 0.609552 0.000000 2 13 0 -1.504147 -0.609552 0.000000 3 35 0 -3.291660 0.796913 0.000000 4 35 0 3.291660 -0.796913 0.000000 5 17 0 -1.747688 -2.688986 0.000000 6 17 0 0.000000 0.000000 1.627635 7 17 0 1.747688 2.688986 0.000000 8 17 0 0.000000 0.000000 -1.627635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245928 0.000000 3 Br 4.799465 2.274499 0.000000 4 Br 2.274499 4.799465 6.773505 0.000000 5 Cl 4.631931 2.093647 3.812524 5.382840 0.000000 6 Cl 2.298523 2.298523 3.757564 3.757564 3.596423 7 Cl 2.093647 4.631931 5.382840 3.812524 6.414066 8 Cl 2.298523 2.298523 3.757564 3.757564 3.596423 6 7 8 6 Cl 0.000000 7 Cl 3.596423 0.000000 8 Cl 3.255270 3.596423 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.622964 0.000000 2 13 0 0.000000 -1.622964 0.000000 3 35 0 -1.974851 -2.751373 0.000000 4 35 0 1.974851 2.751373 0.000000 5 17 0 1.835730 -2.629669 0.000000 6 17 0 0.000000 0.000000 1.627635 7 17 0 -1.835730 2.629669 0.000000 8 17 0 0.000000 0.000000 -1.627635 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6236515 0.2264185 0.1891492 1|1| IMPERIAL COLLEGE-SKCH-135-021|FOpt|RB3LYP|Gen|Al2Br2Cl4|JWY17|24- May-2019|0||# opt freq b3lyp/gen pop=(nbo,full) geom=connectivity gfin put integral=grid=ultrafine pseudo=read||Trans Al2Cl4Br2||0,1|Al,1.504 14681,0.60955218,0.|Al,-1.50414681,-0.60955218,0.|Br,-3.29165951,0.796 91284,0.|Br,3.29165951,-0.79691284,0.|Cl,-1.74768842,-2.68898627,0.|Cl ,0.,0.,1.62763479|Cl,1.74768842,2.68898627,0.|Cl,0.,0.,-1.62763479||Ve rsion=EM64W-G09RevD.01|State=1-AG|HF=-2352.4163009|RMSD=7.891e-009|RMS F=3.748e-005|Dipole=0.,0.,0.|Quadrupole=-4.0698213,-2.2971228,6.366944 1,-0.2508909,0.,0.|PG=C02H [C2(Cl1.Cl1),SGH(Al2Br2Cl2)]||@ EXPERIMENTALISTS THINK SILICON IS REALLY FUN TO USE ITS PLACE IN NOVEL COMPOUNDS IS CERTAIN TO AMUSE THEY SIT ALL DAY IN LABORATORIES MAKING ALL THIS SLUDGE "LOADED WITH THE SILICON THEY SAY", TO ME IT LOOKS LIKE FUDGE. FOR HAPPY THOUGH THEY BE WITH CRUD, I'D LIKE TO KNOW A LITTLE ABOUT THE PI BONDS ON THE EDGE AND SIGMAS IN THE MIDDLE. SO LETS DERIVE A WAVEFUNCTION.....6-31G* USE AN OPTIMAL GEOMETRY AND SEE WHERE ELECTRONS ARE. BUT WHAT OF CORRELATION? ASKS THE WIRY LITTLE SKEPTIC. WE'LL THROW IN PERTURBATION AS AN ELECTRON ANTISEPTIC. AND WHEN THE PROGRAM GIVES US ANSWERS IN THEM WE CAN TRUST SINCE NOBODY CAN MAKE THE STUFF, WE HAVE NO CHOICE, WE MUST. SO THEORY GUYS HAVE GOT IT MADE, IN ROOMS FREE OF POLLUTION. INSTEAD OF PROBLEMS WITH THE REFLUX, THEY HAVE ONLY SOLUTIONS. AND WHEN THE FEDS ANNOUNCE THE LIST OF CARCINOGENIC TERRORS, THE THEORISTS SIT SAFELY AT THEIR TERMINALS FIXING ERRORS. IN OTHER WORDS, EXPERIMENTALISTS WILL LIKELY DIE OF CANCER FROM WORKING HARD YET FRUITLESSLY...TILL THEORY GIVES THE ANSWER. -- THOMAS A. HOLME, 1983 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 15:15:25 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: "\\icnas1.cc.ic.ac.uk\jwy17\Desktop\Inorg Year2\AL2CL4BR2_OPT_trans_JWY17_freq.chk" --------------- Trans Al2Cl4Br2 --------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Al,0,1.50414681,0.60955218,0. Al,0,-1.50414681,-0.60955218,0. Br,0,-3.29165951,0.79691284,0. Br,0,3.29165951,-0.79691284,0. Cl,0,-1.74768842,-2.68898627,0. Cl,0,0.,0.,1.62763479 Cl,0,1.74768842,2.68898627,0. Cl,0,0.,0.,-1.62763479 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 2.2745 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.2985 calculate D2E/DX2 analytically ! ! R3 R(1,7) 2.0936 calculate D2E/DX2 analytically ! ! R4 R(1,8) 2.2985 calculate D2E/DX2 analytically ! ! R5 R(2,3) 2.2745 calculate D2E/DX2 analytically ! ! R6 R(2,5) 2.0936 calculate D2E/DX2 analytically ! ! R7 R(2,6) 2.2985 calculate D2E/DX2 analytically ! ! R8 R(2,8) 2.2985 calculate D2E/DX2 analytically ! ! A1 A(4,1,6) 110.5057 calculate D2E/DX2 analytically ! ! A2 A(4,1,7) 121.5167 calculate D2E/DX2 analytically ! ! A3 A(4,1,8) 110.5057 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 109.8473 calculate D2E/DX2 analytically ! ! A5 A(6,1,8) 90.1647 calculate D2E/DX2 analytically ! ! A6 A(7,1,8) 109.8473 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 121.5167 calculate D2E/DX2 analytically ! ! A8 A(3,2,6) 110.5057 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 110.5057 calculate D2E/DX2 analytically ! ! A10 A(5,2,6) 109.8473 calculate D2E/DX2 analytically ! ! A11 A(5,2,8) 109.8473 calculate D2E/DX2 analytically ! ! A12 A(6,2,8) 90.1647 calculate D2E/DX2 analytically ! ! A13 A(1,6,2) 89.8353 calculate D2E/DX2 analytically ! ! A14 A(1,8,2) 89.8353 calculate D2E/DX2 analytically ! ! D1 D(4,1,6,2) -112.0289 calculate D2E/DX2 analytically ! ! D2 D(7,1,6,2) 111.2227 calculate D2E/DX2 analytically ! ! D3 D(8,1,6,2) 0.0 calculate D2E/DX2 analytically ! ! D4 D(4,1,8,2) 112.0289 calculate D2E/DX2 analytically ! ! D5 D(6,1,8,2) 0.0 calculate D2E/DX2 analytically ! ! D6 D(7,1,8,2) -111.2227 calculate D2E/DX2 analytically ! ! D7 D(3,2,6,1) -112.0289 calculate D2E/DX2 analytically ! ! D8 D(5,2,6,1) 111.2227 calculate D2E/DX2 analytically ! ! D9 D(8,2,6,1) 0.0 calculate D2E/DX2 analytically ! ! D10 D(3,2,8,1) 112.0289 calculate D2E/DX2 analytically ! ! D11 D(5,2,8,1) -111.2227 calculate D2E/DX2 analytically ! ! D12 D(6,2,8,1) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.504147 0.609552 0.000000 2 13 0 -1.504147 -0.609552 0.000000 3 35 0 -3.291660 0.796913 0.000000 4 35 0 3.291660 -0.796913 0.000000 5 17 0 -1.747688 -2.688986 0.000000 6 17 0 0.000000 0.000000 1.627635 7 17 0 1.747688 2.688986 0.000000 8 17 0 0.000000 0.000000 -1.627635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245928 0.000000 3 Br 4.799465 2.274499 0.000000 4 Br 2.274499 4.799465 6.773505 0.000000 5 Cl 4.631931 2.093647 3.812524 5.382840 0.000000 6 Cl 2.298523 2.298523 3.757564 3.757564 3.596423 7 Cl 2.093647 4.631931 5.382840 3.812524 6.414066 8 Cl 2.298523 2.298523 3.757564 3.757564 3.596423 6 7 8 6 Cl 0.000000 7 Cl 3.596423 0.000000 8 Cl 3.255270 3.596423 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.622964 0.000000 2 13 0 0.000000 -1.622964 0.000000 3 35 0 -1.974851 -2.751373 0.000000 4 35 0 1.974851 2.751373 0.000000 5 17 0 1.835730 -2.629669 0.000000 6 17 0 0.000000 0.000000 1.627635 7 17 0 -1.835730 2.629669 0.000000 8 17 0 0.000000 0.000000 -1.627635 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6236515 0.2264185 0.1891492 Basis read from chk: "\\icnas1.cc.ic.ac.uk\jwy17\Desktop\Inorg Year2\AL2CL4BR2_O PT_trans_JWY17_freq.chk" (5D, 7F) Pseudo-potential data read from chk file. AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 4 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 5 0 S 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 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 **** There are 45 symmetry adapted cartesian basis functions of AG symmetry. There are 20 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 42 symmetry adapted cartesian basis functions of BU symmetry. There are 42 symmetry adapted basis functions of AG symmetry. There are 20 symmetry adapted basis functions of BG symmetry. There are 22 symmetry adapted basis functions of AU symmetry. There are 40 symmetry adapted basis functions of BU symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.9062462970 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.62D-03 NBF= 42 20 22 40 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 42 20 22 40 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jwy17\Desktop\Inorg Year2\AL2CL4BR2_OPT_trans_JWY17_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (BU) (BG) (AU) (BG) (AG) (BU) Virtual (AG) (BU) (AU) (BU) (AG) (BG) (BU) (AG) (AG) (BG) (BU) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (BG) (AG) (AU) (AG) (BU) (BG) (AU) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (AU) (BG) (BU) (BU) (AU) (BG) (BG) (AG) (AU) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (AU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (BU) (AG) Keep R1 ints in memory in symmetry-blocked form, NReq=37730512. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41630093 A.U. after 1 cycles NFock= 1 Conv=0.29D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 124 NBasis= 124 NAE= 54 NBE= 54 NFC= 0 NFV= 0 NROrb= 124 NOA= 54 NOB= 54 NVA= 70 NVB= 70 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 6 Len= 172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=37662844. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 2.52D-14 6.67D-09 XBig12= 1.07D+02 4.40D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 2.52D-14 6.67D-09 XBig12= 1.06D+01 8.71D-01. 15 vectors produced by pass 2 Test12= 2.52D-14 6.67D-09 XBig12= 2.53D-01 1.39D-01. 15 vectors produced by pass 3 Test12= 2.52D-14 6.67D-09 XBig12= 1.73D-02 2.61D-02. 15 vectors produced by pass 4 Test12= 2.52D-14 6.67D-09 XBig12= 9.98D-05 1.92D-03. 15 vectors produced by pass 5 Test12= 2.52D-14 6.67D-09 XBig12= 2.81D-07 1.12D-04. 11 vectors produced by pass 6 Test12= 2.52D-14 6.67D-09 XBig12= 5.73D-10 5.43D-06. 3 vectors produced by pass 7 Test12= 2.52D-14 6.67D-09 XBig12= 1.61D-12 2.00D-07. 2 vectors produced by pass 8 Test12= 2.52D-14 6.67D-09 XBig12= 3.27D-15 8.46D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 106 with 15 vectors. Isotropic polarizability for W= 0.000000 104.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (BU) (BG) (AU) (BG) (AG) (BU) Virtual (AG) (BU) (AU) (BU) (AG) (BG) (BU) (AG) (AG) (BG) (BU) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (BG) (AG) (AU) (AG) (BU) (BG) (AU) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (AU) (BG) (BU) (BU) (AU) (BG) (BG) (AG) (AU) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (AU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -101.59178-101.59176-101.53724-101.53723 -56.16348 Alpha occ. eigenvalues -- -56.16346 -9.52750 -9.52745 -9.47101 -9.47099 Alpha occ. eigenvalues -- -7.28548 -7.28546 -7.28460 -7.28459 -7.28117 Alpha occ. eigenvalues -- -7.28113 -7.23062 -7.23062 -7.22596 -7.22596 Alpha occ. eigenvalues -- -7.22575 -7.22574 -4.25131 -4.25130 -2.80530 Alpha occ. eigenvalues -- -2.80530 -2.80451 -2.80448 -2.80280 -2.80279 Alpha occ. eigenvalues -- -0.91056 -0.88768 -0.83731 -0.83557 -0.78033 Alpha occ. eigenvalues -- -0.77932 -0.51115 -0.50838 -0.46384 -0.43345 Alpha occ. eigenvalues -- -0.42998 -0.41231 -0.40892 -0.40135 -0.38861 Alpha occ. eigenvalues -- -0.37179 -0.35666 -0.35274 -0.34934 -0.34826 Alpha occ. eigenvalues -- -0.32585 -0.32054 -0.32038 -0.31846 Alpha virt. eigenvalues -- -0.06387 -0.04772 -0.03206 0.01406 0.01970 Alpha virt. eigenvalues -- 0.02803 0.03037 0.05059 0.08432 0.11546 Alpha virt. eigenvalues -- 0.13243 0.14620 0.15185 0.16957 0.18329 Alpha virt. eigenvalues -- 0.19621 0.27908 0.32941 0.33018 0.33246 Alpha virt. eigenvalues -- 0.33681 0.35198 0.37255 0.37431 0.37835 Alpha virt. eigenvalues -- 0.41236 0.43376 0.44139 0.47421 0.47873 Alpha virt. eigenvalues -- 0.49370 0.52525 0.53259 0.53314 0.53585 Alpha virt. eigenvalues -- 0.54348 0.55217 0.55372 0.58851 0.61791 Alpha virt. eigenvalues -- 0.61941 0.63476 0.63955 0.64571 0.64674 Alpha virt. eigenvalues -- 0.67047 0.68872 0.74317 0.79837 0.80544 Alpha virt. eigenvalues -- 0.81853 0.84459 0.84680 0.84804 0.85497 Alpha virt. eigenvalues -- 0.85651 0.86734 0.89808 0.95096 0.95466 Alpha virt. eigenvalues -- 0.96893 0.97991 1.05146 1.06550 1.09187 Alpha virt. eigenvalues -- 1.14444 1.25529 1.25850 19.29826 19.41018 Molecular Orbital Coefficients: 1 2 3 4 5 (AG)--O (AU)--O (AG)--O (BU)--O (AG)--O Eigenvalues -- -101.59178-101.59176-101.53724-101.53723 -56.16348 1 1 Al 1S -0.00001 0.00000 0.00000 0.00000 0.70513 2 2S 0.00005 0.00000 0.00000 -0.00003 0.00777 3 2PX 0.00000 0.00000 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0.00000 -0.10548 0.00000 0.00000 0.00000 97 3PZ 0.00000 0.00000 -0.10920 0.00000 0.00000 98 4S 0.00000 0.00000 0.00000 0.40527 0.00000 99 4PX -0.01124 0.00000 0.00000 0.00000 0.22201 100 4PY 0.00000 -0.01461 0.00000 0.00000 0.00000 101 4PZ 0.00000 0.00000 -0.01621 0.00000 0.00000 102 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 103 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 104 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 105 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 106 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 107 8 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4S 0.00000 0.00000 0.00000 0.00003 0.00010 117 4PX 0.00000 0.00001 0.00000 -0.00012 -0.00006 118 4PY 0.00000 0.00001 0.00001 -0.00011 -0.00026 119 4PZ 0.00000 0.00001 0.00000 -0.00003 -0.00003 120 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 121 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 122 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 123 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 124 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 3PY 0.97807 97 3PZ 0.00000 1.00519 98 4S 0.00000 0.00000 0.24044 99 4PX 0.00000 0.00000 0.00000 0.15110 100 4PY 0.29298 0.00000 0.00000 0.00000 0.23106 101 4PZ 0.00000 0.33240 0.00000 0.00000 0.00000 102 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 103 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 104 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 105 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 106 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 107 8 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00001 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00001 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 112 3S 0.00000 0.00000 0.00005 -0.00007 -0.00014 113 3PX -0.00001 0.00000 -0.00019 -0.00009 -0.00056 114 3PY -0.00002 -0.00001 -0.00004 -0.00032 -0.00055 115 3PZ -0.00001 0.00000 0.00006 -0.00003 -0.00033 116 4S -0.00040 -0.00024 0.00003 0.00042 -0.00161 117 4PX -0.00053 -0.00009 -0.00081 -0.00016 -0.00204 118 4PY -0.00092 -0.00061 0.00001 -0.00054 -0.00240 119 4PZ -0.00048 -0.00006 0.00020 0.00010 -0.00146 120 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 121 5D+1 0.00000 0.00000 0.00000 0.00000 0.00001 122 5D-1 0.00000 0.00000 0.00000 0.00000 0.00001 123 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 124 5D-2 0.00000 0.00000 0.00000 0.00000 0.00002 101 102 103 104 105 101 4PZ 0.28443 102 5D 0 0.00000 0.00062 103 5D+1 0.00000 0.00000 0.00089 104 5D-1 0.00000 0.00000 0.00000 0.00030 105 5D+2 0.00000 0.00000 0.00000 0.00000 0.00137 106 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 107 8 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00001 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S -0.00015 0.00000 0.00000 0.00000 0.00000 113 3PX -0.00015 0.00000 0.00000 0.00000 0.00000 114 3PY -0.00046 0.00000 0.00000 0.00000 0.00000 115 3PZ -0.00004 0.00000 0.00000 0.00000 0.00000 116 4S -0.00106 0.00000 0.00000 0.00000 0.00000 117 4PX -0.00023 0.00000 0.00000 0.00001 0.00000 118 4PY -0.00210 0.00000 0.00000 0.00000 0.00000 119 4PZ -0.00009 0.00000 0.00000 0.00000 0.00000 120 5D 0 0.00001 0.00000 0.00000 0.00000 0.00000 121 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 122 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 123 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 124 5D-2 0.00002 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 5D-2 0.00167 107 8 Cl 1S 0.00000 2.16354 108 2S 0.00000 -0.16760 2.40803 109 2PX 0.00000 0.00000 0.00000 2.12449 110 2PY 0.00000 0.00000 0.00000 0.00000 2.10218 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00105 -0.16631 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 -0.11555 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 -0.09632 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4S 0.00000 0.00285 -0.08084 0.00000 0.00000 117 4PX 0.00000 0.00000 0.00000 -0.01662 0.00000 118 4PY 0.00000 0.00000 0.00000 0.00000 -0.01275 119 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 121 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 122 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 123 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 124 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 2PZ 2.10841 112 3S 0.00000 1.16549 113 3PX 0.00000 0.00000 1.06270 114 3PY 0.00000 0.00000 0.00000 0.91377 115 3PZ -0.10158 0.00000 0.00000 0.00000 0.94995 116 4S 0.00000 0.41760 0.00000 0.00000 0.00000 117 4PX 0.00000 0.00000 0.34166 0.00000 0.00000 118 4PY 0.00000 0.00000 0.00000 0.23927 0.00000 119 4PZ -0.01320 0.00000 0.00000 0.00000 0.26308 120 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 121 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 122 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 123 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 124 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 4S 0.24644 117 4PX 0.00000 0.28414 118 4PY 0.00000 0.00000 0.16809 119 4PZ 0.00000 0.00000 0.00000 0.19137 120 5D 0 0.00000 0.00000 0.00000 0.00000 0.00160 121 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 122 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 123 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 124 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 121 5D+1 0.00106 122 5D-1 0.00000 0.00290 123 5D+2 0.00000 0.00000 0.00037 124 5D-2 0.00000 0.00000 0.00000 0.00026 Gross orbital populations: 1 1 1 Al 1S 1.99969 2 2S 1.99530 3 2PX 1.98840 4 2PY 1.98722 5 2PZ 1.98714 6 3S 0.83724 7 3PX 0.52321 8 3PY 0.42328 9 3PZ 0.33149 10 4S -0.06846 11 4PX 0.01133 12 4PY 0.08757 13 4PZ 0.06867 14 5D 0 0.04076 15 5D+1 0.04666 16 5D-1 0.07776 17 5D+2 0.08288 18 5D-2 0.08686 19 2 Al 1S 1.99969 20 2S 1.99530 21 2PX 1.98840 22 2PY 1.98722 23 2PZ 1.98714 24 3S 0.83724 25 3PX 0.52321 26 3PY 0.42328 27 3PZ 0.33149 28 4S -0.06846 29 4PX 0.01133 30 4PY 0.08757 31 4PZ 0.06867 32 5D 0 0.04076 33 5D+1 0.04666 34 5D-1 0.07776 35 5D+2 0.08288 36 5D-2 0.08686 37 3 Br 1S 0.48107 38 2S 1.47917 39 3PX 0.86274 40 3PY 0.93849 41 3PZ 0.96788 42 4PX 0.67917 43 4PY 0.82366 44 4PZ 0.91757 45 4 Br 1S 0.48107 46 2S 1.47917 47 3PX 0.86274 48 3PY 0.93849 49 3PZ 0.96788 50 4PX 0.67917 51 4PY 0.82366 52 4PZ 0.91757 53 5 Cl 1S 1.99965 54 2S 1.99704 55 2PX 1.99034 56 2PY 1.99117 57 2PZ 1.99163 58 3S 1.40947 59 3PX 1.15072 60 3PY 1.23368 61 3PZ 1.25881 62 4S 0.52487 63 4PX 0.43320 64 4PY 0.55676 65 4PZ 0.63510 66 5D 0 0.00176 67 5D+1 0.00159 68 5D-1 0.00057 69 5D+2 0.00306 70 5D-2 0.00444 71 6 Cl 1S 1.99964 72 2S 1.99720 73 2PX 1.99194 74 2PY 1.99001 75 2PZ 1.99077 76 3S 1.41451 77 3PX 1.30679 78 3PY 1.16860 79 3PZ 1.20437 80 4S 0.52872 81 4PX 0.62380 82 4PY 0.44923 83 4PZ 0.48011 84 5D 0 0.00321 85 5D+1 0.00168 86 5D-1 0.00713 87 5D+2 0.00099 88 5D-2 0.00073 89 7 Cl 1S 1.99965 90 2S 1.99704 91 2PX 1.99034 92 2PY 1.99117 93 2PZ 1.99163 94 3S 1.40947 95 3PX 1.15072 96 3PY 1.23368 97 3PZ 1.25881 98 4S 0.52487 99 4PX 0.43320 100 4PY 0.55676 101 4PZ 0.63510 102 5D 0 0.00176 103 5D+1 0.00159 104 5D-1 0.00057 105 5D+2 0.00306 106 5D-2 0.00444 107 8 Cl 1S 1.99964 108 2S 1.99720 109 2PX 1.99194 110 2PY 1.99001 111 2PZ 1.99077 112 3S 1.41451 113 3PX 1.30679 114 3PY 1.16860 115 3PZ 1.20437 116 4S 0.52872 117 4PX 0.62380 118 4PY 0.44923 119 4PZ 0.48011 120 5D 0 0.00321 121 5D+1 0.00168 122 5D-1 0.00713 123 5D+2 0.00099 124 5D-2 0.00073 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.290913 -0.044026 -0.001668 0.448356 -0.004631 0.199076 2 Al -0.044026 11.290913 0.448356 -0.001668 0.419893 0.199076 3 Br -0.001668 0.448356 6.756382 -0.000003 -0.017313 -0.018011 4 Br 0.448356 -0.001668 -0.000003 6.756382 0.000001 -0.018011 5 Cl -0.004631 0.419893 -0.017313 0.000001 16.822908 -0.018508 6 Cl 0.199076 0.199076 -0.018011 -0.018011 -0.018508 16.884295 7 Cl 0.419893 -0.004631 0.000001 -0.017313 -0.000003 -0.018508 8 Cl 0.199076 0.199076 -0.018011 -0.018011 -0.018508 -0.049975 7 8 1 Al 0.419893 0.199076 2 Al -0.004631 0.199076 3 Br 0.000001 -0.018011 4 Br -0.017313 -0.018011 5 Cl -0.000003 -0.018508 6 Cl -0.018508 -0.049975 7 Cl 16.822908 -0.018508 8 Cl -0.018508 16.884295 Mulliken charges: 1 1 Al 0.493010 2 Al 0.493010 3 Br -0.149734 4 Br -0.149734 5 Cl -0.183840 6 Cl -0.159436 7 Cl -0.183840 8 Cl -0.159436 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.493010 2 Al 0.493010 3 Br -0.149734 4 Br -0.149734 5 Cl -0.183840 6 Cl -0.159436 7 Cl -0.183840 8 Cl -0.159436 APT charges: 1 1 Al 1.822764 2 Al 1.822764 3 Br -0.519541 4 Br -0.519541 5 Cl -0.580800 6 Cl -0.722423 7 Cl -0.580800 8 Cl -0.722423 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.822764 2 Al 1.822764 3 Br -0.519541 4 Br -0.519541 5 Cl -0.580800 6 Cl -0.722423 7 Cl -0.580800 8 Cl -0.722423 Electronic spatial extent (au): = 2637.0762 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -114.6674 YY= -116.8490 ZZ= -102.9126 XY= -0.5877 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1911 YY= -5.3726 ZZ= 8.5638 XY= -0.5877 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1362.6533 YYYY= -3094.9485 ZZZZ= -521.5889 XXXY= -130.7226 XXXZ= 0.0000 YYYX= -137.6140 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -757.4974 XXZZ= -322.3758 YYZZ= -572.3755 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -45.7036 N-N= 8.239062462970D+02 E-N=-7.231241382116D+03 KE= 2.329923748684D+03 Symmetry AG KE= 1.006872495143D+03 Symmetry BG KE= 1.577368082633D+02 Symmetry AU KE= 4.362799824727D+02 Symmetry BU KE= 7.290344628051D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -101.591783 137.057721 2 (AU)--O -101.591762 137.060768 3 (AG)--O -101.537237 137.060069 4 (BU)--O -101.537230 137.061016 5 (AG)--O -56.163475 79.221815 6 (BU)--O -56.163457 79.224137 7 (AG)--O -9.527502 21.697831 8 (AU)--O -9.527446 21.705356 9 (AG)--O -9.471007 21.704211 10 (BU)--O -9.470987 21.706695 11 (BU)--O -7.285475 20.529877 12 (BG)--O -7.285460 20.532914 13 (AU)--O -7.284595 20.537383 14 (AG)--O -7.284588 20.540029 15 (BU)--O -7.281165 20.542530 16 (BG)--O -7.281134 20.547705 17 (BU)--O -7.230624 20.535277 18 (AG)--O -7.230623 20.535494 19 (BG)--O -7.225961 20.546424 20 (AU)--O -7.225959 20.546828 21 (BU)--O -7.225748 20.544102 22 (AG)--O -7.225740 20.545559 23 (AG)--O -4.251312 10.834696 24 (BU)--O -4.251297 10.838073 25 (BG)--O -2.805300 9.814156 26 (AU)--O -2.805298 9.814081 27 (AG)--O -2.804511 9.805548 28 (BU)--O -2.804479 9.805817 29 (AG)--O -2.802800 9.804072 30 (BU)--O -2.802790 9.805568 31 (AG)--O -0.910556 2.878683 32 (AU)--O -0.887682 3.150096 33 (BU)--O -0.837311 3.022806 34 (AG)--O -0.835570 3.070377 35 (BU)--O -0.780328 0.524484 36 (AG)--O -0.779318 0.532409 37 (BU)--O -0.511153 1.853801 38 (AG)--O -0.508384 2.053545 39 (BG)--O -0.463842 2.081914 40 (BU)--O -0.433447 1.941472 41 (AG)--O -0.429981 1.976470 42 (AU)--O -0.412307 2.468489 43 (BU)--O -0.408922 2.056186 44 (BG)--O -0.401348 2.254897 45 (AG)--O -0.388614 1.284272 46 (BU)--O -0.371792 1.568766 47 (AU)--O -0.356660 2.125484 48 (AG)--O -0.352740 1.983492 49 (BU)--O -0.349340 2.056369 50 (BG)--O -0.348260 2.295657 51 (AU)--O -0.325850 0.731506 52 (BG)--O -0.320536 0.794736 53 (AG)--O -0.320380 0.849955 54 (BU)--O -0.318465 0.900254 55 (AG)--V -0.063870 1.935477 56 (BU)--V -0.047720 2.318720 57 (AU)--V -0.032063 1.323930 58 (BU)--V 0.014061 1.011502 59 (AG)--V 0.019700 1.489469 60 (BG)--V 0.028028 1.484969 61 (BU)--V 0.030371 1.264709 62 (AG)--V 0.050588 1.089658 63 (AG)--V 0.084316 1.049081 64 (BG)--V 0.115463 1.119938 65 (BU)--V 0.132426 1.262548 66 (AU)--V 0.146202 1.226929 67 (BU)--V 0.151854 1.473336 68 (AG)--V 0.169570 1.451271 69 (AG)--V 0.183295 1.455969 70 (BU)--V 0.196214 0.994723 71 (AG)--V 0.279085 1.480116 72 (BU)--V 0.329411 1.758162 73 (BG)--V 0.330184 2.238148 74 (AG)--V 0.332462 1.668248 75 (AU)--V 0.336814 1.487717 76 (AG)--V 0.351975 1.517911 77 (BU)--V 0.372553 1.271864 78 (BG)--V 0.374306 1.341257 79 (AU)--V 0.378348 2.008798 80 (AG)--V 0.412355 2.011913 81 (BU)--V 0.433762 1.718650 82 (BG)--V 0.441389 1.611837 83 (AU)--V 0.474210 2.241043 84 (BU)--V 0.478726 2.155438 85 (AG)--V 0.493705 2.501189 86 (AG)--V 0.525250 1.690793 87 (AU)--V 0.532587 2.208807 88 (BG)--V 0.533144 2.742129 89 (BU)--V 0.535845 1.854140 90 (BU)--V 0.543479 2.417198 91 (AU)--V 0.552167 2.532281 92 (BG)--V 0.553725 2.901846 93 (BG)--V 0.588514 1.639529 94 (AG)--V 0.617906 2.013866 95 (AU)--V 0.619409 2.106313 96 (BU)--V 0.634759 3.024418 97 (BU)--V 0.639554 2.275196 98 (AG)--V 0.645712 2.181092 99 (BU)--V 0.646738 1.889208 100 (AG)--V 0.670470 3.286970 101 (BU)--V 0.688722 2.780816 102 (AG)--V 0.743172 2.606071 103 (AU)--V 0.798366 2.667613 104 (BG)--V 0.805442 2.650477 105 (AU)--V 0.818525 2.694509 106 (AG)--V 0.844594 2.685676 107 (AG)--V 0.846803 2.638212 108 (BU)--V 0.848038 2.656982 109 (AU)--V 0.854966 2.642668 110 (BG)--V 0.856508 2.640603 111 (BU)--V 0.867339 2.667500 112 (AG)--V 0.898076 2.660194 113 (BG)--V 0.950957 2.669303 114 (AU)--V 0.954660 2.688938 115 (AG)--V 0.968933 2.734145 116 (BU)--V 0.979911 2.694497 117 (BU)--V 1.051465 3.076156 118 (AG)--V 1.065501 3.292000 119 (AU)--V 1.091871 2.863995 120 (BG)--V 1.144442 2.930807 121 (AG)--V 1.255288 3.174538 122 (BU)--V 1.258499 3.168173 123 (BU)--V 19.298264 4.376335 124 (AG)--V 19.410183 4.380321 Total kinetic energy from orbitals= 2.329923748684D+03 Exact polarizability: 118.841 9.478 117.561 0.000 0.000 78.186 Approx polarizability: 171.718 13.480 143.181 0.000 0.000 111.079 ******************************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: Trans Al2Cl4Br2 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 -55.60924 2 Al 1 S Cor( 2S) 1.99944 -4.77037 3 Al 1 S Val( 3S) 0.63385 -0.22835 4 Al 1 S Ryd( 4S) 0.00112 0.18509 5 Al 1 px Cor( 2p) 1.99996 -2.79909 6 Al 1 px Val( 3p) 0.35497 -0.00049 7 Al 1 px Ryd( 4p) 0.00948 0.22878 8 Al 1 py Cor( 2p) 1.99992 -2.80164 9 Al 1 py Val( 3p) 0.32231 -0.04339 10 Al 1 py Ryd( 4p) 0.00577 0.18233 11 Al 1 pz Cor( 2p) 1.99992 -2.80335 12 Al 1 pz Val( 3p) 0.29870 -0.06807 13 Al 1 pz Ryd( 4p) 0.00415 0.14227 14 Al 1 dxy Ryd( 3d) 0.01432 0.50971 15 Al 1 dxz Ryd( 3d) 0.00822 0.40555 16 Al 1 dyz Ryd( 3d) 0.01118 0.50167 17 Al 1 dx2y2 Ryd( 3d) 0.01518 0.46995 18 Al 1 dz2 Ryd( 3d) 0.00509 0.46664 19 Al 2 S Cor( 1S) 2.00000 -55.60924 20 Al 2 S Cor( 2S) 1.99944 -4.77037 21 Al 2 S Val( 3S) 0.63385 -0.22835 22 Al 2 S Ryd( 4S) 0.00112 0.18509 23 Al 2 px Cor( 2p) 1.99996 -2.79909 24 Al 2 px Val( 3p) 0.35497 -0.00049 25 Al 2 px Ryd( 4p) 0.00948 0.22878 26 Al 2 py Cor( 2p) 1.99992 -2.80164 27 Al 2 py Val( 3p) 0.32231 -0.04339 28 Al 2 py Ryd( 4p) 0.00577 0.18233 29 Al 2 pz Cor( 2p) 1.99992 -2.80335 30 Al 2 pz Val( 3p) 0.29870 -0.06807 31 Al 2 pz Ryd( 4p) 0.00415 0.14227 32 Al 2 dxy Ryd( 3d) 0.01432 0.50971 33 Al 2 dxz Ryd( 3d) 0.00822 0.40555 34 Al 2 dyz Ryd( 3d) 0.01118 0.50167 35 Al 2 dx2y2 Ryd( 3d) 0.01518 0.46995 36 Al 2 dz2 Ryd( 3d) 0.00509 0.46664 37 Br 3 S Val( 4S) 1.89088 -0.71012 38 Br 3 S Ryd( 5S) 0.00002 19.04918 39 Br 3 px Val( 4p) 1.72680 -0.32597 40 Br 3 px Ryd( 5p) 0.00087 0.56932 41 Br 3 py Val( 4p) 1.85879 -0.31549 42 Br 3 py Ryd( 5p) 0.00036 0.60697 43 Br 3 pz Val( 4p) 1.91942 -0.31196 44 Br 3 pz Ryd( 5p) 0.00023 0.55457 45 Br 4 S Val( 4S) 1.89088 -0.71012 46 Br 4 S Ryd( 5S) 0.00002 19.04918 47 Br 4 px Val( 4p) 1.72680 -0.32597 48 Br 4 px Ryd( 5p) 0.00087 0.56932 49 Br 4 py Val( 4p) 1.85879 -0.31549 50 Br 4 py Ryd( 5p) 0.00036 0.60697 51 Br 4 pz Val( 4p) 1.91942 -0.31196 52 Br 4 pz Ryd( 5p) 0.00023 0.55457 53 Cl 5 S Cor( 1S) 2.00000 -100.87464 54 Cl 5 S Cor( 2S) 1.99977 -9.78045 55 Cl 5 S Val( 3S) 1.88586 -1.09768 56 Cl 5 S Ryd( 4S) 0.00018 0.68558 57 Cl 5 px Cor( 2p) 1.99995 -7.22525 58 Cl 5 px Val( 3p) 1.78603 -0.36858 59 Cl 5 px Ryd( 4p) 0.00113 0.49293 60 Cl 5 py Cor( 2p) 1.99997 -7.22291 61 Cl 5 py Val( 3p) 1.88517 -0.34929 62 Cl 5 py Ryd( 4p) 0.00044 0.55280 63 Cl 5 pz Cor( 2p) 1.99999 -7.22209 64 Cl 5 pz Val( 3p) 1.92293 -0.34333 65 Cl 5 pz Ryd( 4p) 0.00035 0.50877 66 Cl 5 dxy Ryd( 3d) 0.00221 0.97734 67 Cl 5 dxz Ryd( 3d) 0.00098 0.87872 68 Cl 5 dyz Ryd( 3d) 0.00032 0.85917 69 Cl 5 dx2y2 Ryd( 3d) 0.00169 0.92656 70 Cl 5 dz2 Ryd( 3d) 0.00084 0.90600 71 Cl 6 S Cor( 1S) 2.00000 -100.72214 72 Cl 6 S Cor( 2S) 1.99979 -10.05698 73 Cl 6 S Val( 3S) 1.86638 -1.13322 74 Cl 6 S Ryd( 4S) 0.00066 0.70250 75 Cl 6 px Cor( 2p) 1.99999 -7.27660 76 Cl 6 px Val( 3p) 1.95180 -0.39682 77 Cl 6 px Ryd( 4p) 0.00011 0.51185 78 Cl 6 py Cor( 2p) 1.99994 -7.28051 79 Cl 6 py Val( 3p) 1.76411 -0.41541 80 Cl 6 py Ryd( 4p) 0.00017 0.64058 81 Cl 6 pz Cor( 2p) 1.99997 -7.27984 82 Cl 6 pz Val( 3p) 1.84075 -0.42384 83 Cl 6 pz Ryd( 4p) 0.00024 0.52251 84 Cl 6 dxy Ryd( 3d) 0.00028 0.80970 85 Cl 6 dxz Ryd( 3d) 0.00120 0.80849 86 Cl 6 dyz Ryd( 3d) 0.00346 0.96144 87 Cl 6 dx2y2 Ryd( 3d) 0.00048 0.86046 88 Cl 6 dz2 Ryd( 3d) 0.00193 0.83364 89 Cl 7 S Cor( 1S) 2.00000 -100.87464 90 Cl 7 S Cor( 2S) 1.99977 -9.78045 91 Cl 7 S Val( 3S) 1.88586 -1.09768 92 Cl 7 S Ryd( 4S) 0.00018 0.68558 93 Cl 7 px Cor( 2p) 1.99995 -7.22525 94 Cl 7 px Val( 3p) 1.78603 -0.36858 95 Cl 7 px Ryd( 4p) 0.00113 0.49293 96 Cl 7 py Cor( 2p) 1.99997 -7.22291 97 Cl 7 py Val( 3p) 1.88517 -0.34929 98 Cl 7 py Ryd( 4p) 0.00044 0.55280 99 Cl 7 pz Cor( 2p) 1.99999 -7.22209 100 Cl 7 pz Val( 3p) 1.92293 -0.34333 101 Cl 7 pz Ryd( 4p) 0.00035 0.50877 102 Cl 7 dxy Ryd( 3d) 0.00221 0.97734 103 Cl 7 dxz Ryd( 3d) 0.00098 0.87872 104 Cl 7 dyz Ryd( 3d) 0.00032 0.85917 105 Cl 7 dx2y2 Ryd( 3d) 0.00169 0.92656 106 Cl 7 dz2 Ryd( 3d) 0.00084 0.90600 107 Cl 8 S Cor( 1S) 2.00000 -100.72214 108 Cl 8 S Cor( 2S) 1.99979 -10.05698 109 Cl 8 S Val( 3S) 1.86638 -1.13322 110 Cl 8 S Ryd( 4S) 0.00066 0.70250 111 Cl 8 px Cor( 2p) 1.99999 -7.27660 112 Cl 8 px Val( 3p) 1.95180 -0.39682 113 Cl 8 px Ryd( 4p) 0.00011 0.51185 114 Cl 8 py Cor( 2p) 1.99994 -7.28051 115 Cl 8 py Val( 3p) 1.76411 -0.41541 116 Cl 8 py Ryd( 4p) 0.00017 0.64058 117 Cl 8 pz Cor( 2p) 1.99997 -7.27984 118 Cl 8 pz Val( 3p) 1.84075 -0.42384 119 Cl 8 pz Ryd( 4p) 0.00024 0.52251 120 Cl 8 dxy Ryd( 3d) 0.00028 0.80970 121 Cl 8 dxz Ryd( 3d) 0.00120 0.80849 122 Cl 8 dyz Ryd( 3d) 0.00346 0.96144 123 Cl 8 dx2y2 Ryd( 3d) 0.00048 0.86046 124 Cl 8 dz2 Ryd( 3d) 0.00193 0.83364 [ 56 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Al 1 1.31643 9.99924 1.60983 0.07450 11.68357 Al 2 1.31643 9.99924 1.60983 0.07450 11.68357 Br 3 -0.39737 28.00000 7.39590 0.00147 35.39737 Br 4 -0.39737 28.00000 7.39590 0.00147 35.39737 Cl 5 -0.48781 9.99968 7.47998 0.00814 17.48781 Cl 6 -0.43126 9.99969 7.42304 0.00853 17.43126 Cl 7 -0.48781 9.99968 7.47998 0.00814 17.48781 Cl 8 -0.43126 9.99969 7.42304 0.00853 17.43126 ======================================================================= * Total * 0.00000 115.99721 47.81750 0.18529 164.00000 Natural Population -------------------------------------------------------- Effective Core 56.00000 Core 59.99721 ( 99.9953% of 60) Valence 47.81750 ( 99.6198% of 48) Natural Minimal Basis 163.81471 ( 99.8870% of 164) Natural Rydberg Basis 0.18529 ( 0.1130% of 164) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.63)3p( 0.98)3d( 0.05)4p( 0.02) Al 2 [core]3S( 0.63)3p( 0.98)3d( 0.05)4p( 0.02) Br 3 [core]4S( 1.89)4p( 5.51) Br 4 [core]4S( 1.89)4p( 5.51) Cl 5 [core]3S( 1.89)3p( 5.59)3d( 0.01) Cl 6 [core]3S( 1.87)3p( 5.56)3d( 0.01) Cl 7 [core]3S( 1.89)3p( 5.59)3d( 0.01) Cl 8 [core]3S( 1.87)3p( 5.56)3d( 0.01) 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) 1.90 162.96685 1.03315 30 8 0 16 0 4 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 56.00000 Core 59.99719 ( 99.995% of 60) Valence Lewis 46.96966 ( 97.853% of 48) ================== ============================ Total Lewis 162.96685 ( 99.370% of 164) ----------------------------------------------------- Valence non-Lewis 0.84714 ( 0.517% of 164) Rydberg non-Lewis 0.18601 ( 0.113% of 164) ================== ============================ Total non-Lewis 1.03315 ( 0.630% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96927) BD ( 1)Al 1 -Br 4 ( 21.10%) 0.4594*Al 1 s( 29.64%)p 2.29( 67.81%)d 0.09( 2.55%) 0.0000 0.0001 -0.5445 0.0002 0.0000 -0.6929 -0.0517 -0.0001 -0.4408 -0.0303 0.0000 0.0000 0.0000 -0.1188 0.0000 0.0000 -0.0827 0.0674 ( 78.90%) 0.8883*Br 4 s( 21.66%)p 3.62( 78.34%) -0.4654 -0.0010 0.7642 0.0226 0.4459 0.0105 0.0000 0.0000 2. (1.96823) BD ( 1)Al 1 -Cl 6 ( 12.06%) 0.3472*Al 1 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 -0.0010 0.4486 0.0129 0.0000 0.0052 -0.0015 0.0003 -0.5373 -0.0159 0.0002 0.6894 0.0461 -0.0015 0.0028 -0.1501 -0.0874 0.0447 ( 87.94%) 0.9378*Cl 6 s( 22.75%)p 3.39( 77.11%)d 0.01( 0.14%) 0.0000 -0.0002 0.4769 0.0078 0.0000 0.0056 0.0000 0.0000 0.7064 0.0006 0.0000 -0.5216 0.0048 0.0002 -0.0002 -0.0310 -0.0102 0.0175 3. (1.97670) BD ( 1)Al 1 -Cl 7 ( 17.32%) 0.4162*Al 1 s( 29.96%)p 2.25( 67.41%)d 0.09( 2.63%) 0.0000 -0.0001 0.5472 -0.0127 0.0000 -0.6979 -0.0448 0.0000 0.4294 0.0243 0.0000 0.0000 0.0000 -0.1174 0.0000 0.0000 0.0874 -0.0702 ( 82.68%) 0.9093*Cl 7 s( 28.99%)p 2.44( 70.82%)d 0.01( 0.19%) 0.0000 0.0000 0.5385 -0.0003 0.0000 0.7352 -0.0235 0.0000 -0.4087 0.0096 0.0000 0.0000 0.0000 -0.0321 0.0000 0.0000 0.0194 -0.0212 4. (1.96823) BD ( 1)Al 1 -Cl 8 ( 12.06%) 0.3472*Al 1 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 -0.0010 0.4486 0.0129 0.0000 0.0052 -0.0015 0.0003 -0.5373 -0.0159 -0.0002 -0.6894 -0.0461 -0.0015 -0.0028 0.1501 -0.0874 0.0447 ( 87.94%) 0.9378*Cl 8 s( 22.75%)p 3.39( 77.11%)d 0.01( 0.14%) 0.0000 -0.0002 0.4769 0.0078 0.0000 0.0056 0.0000 0.0000 0.7064 0.0006 0.0000 0.5216 -0.0048 0.0002 0.0002 0.0310 -0.0102 0.0175 5. (1.96927) BD ( 1)Al 2 -Br 3 ( 21.10%) 0.4594*Al 2 s( 29.64%)p 2.29( 67.81%)d 0.09( 2.55%) 0.0000 -0.0001 0.5445 -0.0002 0.0000 -0.6929 -0.0517 -0.0001 -0.4408 -0.0303 0.0000 0.0000 0.0000 0.1188 0.0000 0.0000 0.0827 -0.0674 ( 78.90%) 0.8883*Br 3 s( 21.66%)p 3.62( 78.34%) 0.4654 0.0010 0.7642 0.0226 0.4459 0.0105 0.0000 0.0000 6. (1.97670) BD ( 1)Al 2 -Cl 5 ( 17.32%) 0.4162*Al 2 s( 29.96%)p 2.25( 67.41%)d 0.09( 2.63%) 0.0000 0.0001 -0.5472 0.0127 0.0000 -0.6979 -0.0448 0.0000 0.4294 0.0243 0.0000 0.0000 0.0000 0.1174 0.0000 0.0000 -0.0874 0.0702 ( 82.68%) 0.9093*Cl 5 s( 28.99%)p 2.44( 70.82%)d 0.01( 0.19%) 0.0000 0.0000 -0.5385 0.0003 0.0000 0.7352 -0.0235 0.0000 -0.4087 0.0096 0.0000 0.0000 0.0000 0.0321 0.0000 0.0000 -0.0194 0.0212 7. (1.96823) BD ( 1)Al 2 -Cl 6 ( 12.06%) 0.3472*Al 2 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 0.0010 -0.4486 -0.0129 0.0000 0.0052 -0.0015 0.0003 -0.5373 -0.0159 -0.0002 -0.6894 -0.0461 0.0015 0.0028 -0.1501 0.0874 -0.0447 ( 87.94%) 0.9378*Cl 6 s( 22.75%)p 3.39( 77.11%)d 0.01( 0.14%) 0.0000 0.0002 -0.4769 -0.0078 0.0000 0.0056 0.0000 0.0000 0.7064 0.0006 0.0000 0.5216 -0.0048 -0.0002 -0.0002 -0.0310 0.0102 -0.0175 8. (1.96823) BD ( 1)Al 2 -Cl 8 ( 12.06%) 0.3472*Al 2 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 0.0010 -0.4486 -0.0129 0.0000 0.0052 -0.0015 0.0003 -0.5373 -0.0159 0.0002 0.6894 0.0461 0.0015 -0.0028 0.1501 0.0874 -0.0447 ( 87.94%) 0.9378*Cl 8 s( 22.75%)p 3.39( 77.11%)d 0.01( 0.14%) 0.0000 0.0002 -0.4769 -0.0078 0.0000 0.0056 0.0000 0.0000 0.7064 0.0006 0.0000 -0.5216 0.0048 -0.0002 0.0002 0.0310 0.0102 -0.0175 9. (2.00000) CR ( 1)Al 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99943) CR ( 2)Al 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0001 11. (1.99996) CR ( 3)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99992) CR ( 4)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99991) CR ( 5)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 14. (2.00000) CR ( 1)Al 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99943) CR ( 2)Al 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0001 16. (1.99996) CR ( 3)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99992) CR ( 4)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99991) CR ( 5)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 19. (2.00000) CR ( 1)Cl 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 20. (1.99977) CR ( 2)Cl 5 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99995) CR ( 3)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 -1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99997) CR ( 4)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99999) CR ( 5)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (2.00000) CR ( 1)Cl 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 25. (1.99979) CR ( 2)Cl 6 s(100.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99999) CR ( 3)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.99994) CR ( 4)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. (1.99997) CR ( 5)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. (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 30. (1.99977) CR ( 2)Cl 7 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. (1.99995) CR ( 3)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. (1.99997) CR ( 4)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33. (1.99999) CR ( 5)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. (2.00000) CR ( 1)Cl 8 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. (1.99979) CR ( 2)Cl 8 s(100.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. (1.99999) CR ( 3)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. (1.99994) CR ( 4)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. (1.99997) CR ( 5)Cl 8 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. (1.97996) LP ( 1)Br 3 s( 78.29%)p 0.28( 21.71%) 0.8848 -0.0005 -0.4138 -0.0017 -0.2142 -0.0009 0.0000 0.0000 40. (1.92812) LP ( 2)Br 3 s( 0.04%)p99.99( 99.96%) 0.0208 0.0003 0.4944 -0.0043 -0.8689 0.0077 0.0000 0.0000 41. (1.91961) LP ( 3)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0099 42. (1.97996) LP ( 1)Br 4 s( 78.29%)p 0.28( 21.71%) 0.8848 -0.0005 0.4138 0.0017 0.2142 0.0009 0.0000 0.0000 43. (1.92812) LP ( 2)Br 4 s( 0.04%)p99.99( 99.96%) 0.0208 0.0003 -0.4944 0.0043 0.8689 -0.0077 0.0000 0.0000 44. (1.91961) LP ( 3)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0099 45. (1.98349) LP ( 1)Cl 5 s( 70.98%)p 0.41( 29.00%)d 0.00( 0.02%) 0.0000 -0.0004 0.8425 0.0004 0.0002 0.4756 -0.0076 -0.0001 -0.2526 0.0034 0.0000 0.0000 0.0000 0.0095 0.0000 0.0000 -0.0060 0.0066 46. (1.93148) LP ( 2)Cl 5 s( 0.01%)p 1.00( 99.93%)d 0.00( 0.06%) 0.0000 0.0000 0.0087 -0.0007 0.0000 -0.4809 -0.0052 0.0000 -0.8763 -0.0096 0.0000 0.0000 0.0000 0.0126 0.0000 0.0000 0.0215 0.0004 47. (1.92440) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0117 0.0000 -0.0218 0.0122 0.0000 0.0000 48. (1.98242) LP ( 1)Cl 6 s( 54.50%)p 0.83( 45.47%)d 0.00( 0.03%) 0.0000 -0.0002 0.7382 -0.0089 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.6743 -0.0037 0.0000 0.0000 0.0000 -0.0004 -0.0171 49. (1.95292) LP ( 2)Cl 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.9997 0.0057 0.0000 -0.0079 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.0231 0.0003 0.0000 0.0000 50. (1.98349) LP ( 1)Cl 7 s( 70.98%)p 0.41( 29.00%)d 0.00( 0.02%) 0.0000 -0.0004 0.8425 0.0004 -0.0002 -0.4756 0.0076 0.0001 0.2526 -0.0034 0.0000 0.0000 0.0000 0.0095 0.0000 0.0000 -0.0060 0.0066 51. (1.93148) LP ( 2)Cl 7 s( 0.01%)p 1.00( 99.93%)d 0.00( 0.06%) 0.0000 0.0000 0.0087 -0.0007 0.0000 0.4809 0.0052 0.0000 0.8763 0.0096 0.0000 0.0000 0.0000 0.0126 0.0000 0.0000 0.0215 0.0004 52. (1.92440) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0117 0.0000 0.0218 -0.0122 0.0000 0.0000 53. (1.98242) LP ( 1)Cl 8 s( 54.50%)p 0.83( 45.47%)d 0.00( 0.03%) 0.0000 -0.0002 0.7382 -0.0089 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.6743 0.0037 0.0000 0.0000 0.0000 -0.0004 -0.0171 54. (1.95292) LP ( 2)Cl 8 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.9997 0.0057 0.0000 -0.0079 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0231 -0.0003 0.0000 0.0000 55. (0.02590) RY*( 1)Al 1 s( 0.14%)p99.99( 20.38%)d99.99( 79.48%) 0.0000 0.0000 0.0299 0.0221 0.0000 0.0075 -0.0368 0.0000 0.1988 -0.4036 0.0000 0.0000 0.0000 -0.0494 0.0000 0.0000 -0.8416 0.2900 56. (0.02301) RY*( 2)Al 1 s( 0.00%)p 1.00( 19.84%)d 4.04( 80.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2209 -0.3868 0.0000 -0.0308 0.8948 0.0000 0.0000 57. (0.02014) RY*( 3)Al 1 s( 0.03%)p99.99( 36.68%)d99.99( 63.30%) 0.0000 0.0000 -0.0014 0.0160 0.0000 0.1750 -0.5797 0.0000 -0.0074 0.0095 0.0000 0.0000 0.0000 -0.7930 0.0000 0.0000 0.0577 -0.0285 58. (0.00828) RY*( 4)Al 1 s( 0.00%)p 1.00( 1.19%)d82.75( 98.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 -0.1093 0.0000 0.9939 -0.0132 0.0000 0.0000 59. (0.00520) RY*( 5)Al 1 s( 1.93%)p33.62( 64.80%)d17.26( 33.27%) 0.0000 0.0000 0.0071 0.1387 0.0000 -0.0395 -0.7304 0.0000 -0.0049 -0.3359 0.0000 0.0000 0.0000 0.5350 0.0000 0.0000 0.1955 0.0913 60. (0.00311) RY*( 6)Al 1 s( 4.61%)p10.41( 47.94%)d10.30( 47.45%) 0.0000 0.0000 0.0172 0.2139 0.0000 0.0166 0.3332 0.0000 0.0017 -0.6067 0.0000 0.0000 0.0000 -0.2264 0.0000 0.0000 0.4562 0.4638 61. (0.00206) RY*( 7)Al 1 s( 0.00%)p 1.00( 83.47%)d 0.20( 16.53%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0239 0.9133 0.0000 0.1056 0.3926 0.0000 0.0000 62. (0.00187) RY*( 8)Al 1 s( 8.15%)p 3.05( 24.83%)d 8.23( 67.02%) 0.0000 0.0000 -0.0222 0.2845 0.0000 0.0032 0.1155 0.0000 -0.0560 -0.4815 0.0000 0.0000 0.0000 -0.0582 0.0000 0.0000 -0.0579 -0.8145 63. (0.00068) RY*( 9)Al 1 s( 85.28%)p 0.14( 12.36%)d 0.03( 2.36%) 0.0000 0.0000 -0.0038 0.9235 0.0000 -0.0117 0.0072 0.0000 0.0340 0.3496 0.0000 0.0000 0.0000 0.0034 0.0000 0.0000 -0.0944 0.1211 64. (0.02590) RY*( 1)Al 2 s( 0.14%)p99.99( 20.38%)d99.99( 79.48%) 0.0000 0.0000 0.0299 0.0221 0.0000 -0.0075 0.0368 0.0000 -0.1988 0.4036 0.0000 0.0000 0.0000 -0.0494 0.0000 0.0000 -0.8416 0.2900 65. (0.02301) RY*( 2)Al 2 s( 0.00%)p 1.00( 19.84%)d 4.04( 80.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2209 0.3868 0.0000 -0.0308 0.8948 0.0000 0.0000 66. (0.02014) RY*( 3)Al 2 s( 0.03%)p99.99( 36.68%)d99.99( 63.30%) 0.0000 0.0000 -0.0014 0.0160 0.0000 -0.1750 0.5797 0.0000 0.0074 -0.0095 0.0000 0.0000 0.0000 -0.7930 0.0000 0.0000 0.0577 -0.0285 67. (0.00828) RY*( 4)Al 2 s( 0.00%)p 1.00( 1.19%)d82.75( 98.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.1093 0.0000 0.9939 -0.0132 0.0000 0.0000 68. (0.00520) RY*( 5)Al 2 s( 1.93%)p33.62( 64.80%)d17.26( 33.27%) 0.0000 0.0000 0.0071 0.1387 0.0000 0.0395 0.7304 0.0000 0.0049 0.3359 0.0000 0.0000 0.0000 0.5350 0.0000 0.0000 0.1955 0.0913 69. (0.00311) RY*( 6)Al 2 s( 4.61%)p10.41( 47.94%)d10.30( 47.45%) 0.0000 0.0000 0.0172 0.2139 0.0000 -0.0166 -0.3332 0.0000 -0.0017 0.6067 0.0000 0.0000 0.0000 -0.2264 0.0000 0.0000 0.4562 0.4638 70. (0.00206) RY*( 7)Al 2 s( 0.00%)p 1.00( 83.47%)d 0.20( 16.53%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0239 0.9133 0.0000 -0.1056 -0.3926 0.0000 0.0000 71. (0.00187) RY*( 8)Al 2 s( 8.15%)p 3.05( 24.83%)d 8.23( 67.02%) 0.0000 0.0000 -0.0222 0.2845 0.0000 -0.0032 -0.1155 0.0000 0.0560 0.4815 0.0000 0.0000 0.0000 -0.0582 0.0000 0.0000 -0.0579 -0.8145 72. (0.00068) RY*( 9)Al 2 s( 85.28%)p 0.14( 12.36%)d 0.03( 2.36%) 0.0000 0.0000 -0.0038 0.9235 0.0000 0.0117 -0.0072 0.0000 -0.0340 -0.3496 0.0000 0.0000 0.0000 0.0034 0.0000 0.0000 -0.0944 0.1211 73. (0.00007) RY*( 1)Br 3 s( 13.29%)p 6.53( 86.71%) 74. (0.00005) RY*( 2)Br 3 s( 2.71%)p35.85( 97.29%) 75. (0.00004) RY*( 3)Br 3 s( 0.00%)p 1.00(100.00%) 76. (0.00001) RY*( 4)Br 3 s( 84.01%)p 0.19( 15.99%) 77. (0.00007) RY*( 1)Br 4 s( 13.29%)p 6.53( 86.71%) 78. (0.00005) RY*( 2)Br 4 s( 2.71%)p35.85( 97.29%) 79. (0.00004) RY*( 3)Br 4 s( 0.00%)p 1.00(100.00%) 80. (0.00001) RY*( 4)Br 4 s( 84.01%)p 0.19( 15.99%) 81. (0.00027) RY*( 1)Cl 5 s( 60.53%)p 0.15( 9.07%)d 0.50( 30.40%) 0.0000 0.0000 0.0013 0.7780 0.0000 -0.0129 -0.1281 0.0000 -0.0109 0.2721 0.0000 0.0000 0.0000 -0.3328 0.0000 0.0000 -0.4255 0.1101 82. (0.00015) RY*( 2)Cl 5 s( 8.00%)p 2.78( 22.24%)d 8.72( 69.76%) 0.0000 0.0000 -0.0082 0.2827 0.0000 0.0289 0.2282 0.0000 -0.0064 0.4116 0.0000 0.0000 0.0000 -0.1528 0.0000 0.0000 0.7359 -0.3643 83. (0.00011) RY*( 3)Cl 5 s( 0.00%)p 1.00( 45.94%)d 1.18( 54.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0105 0.6777 0.0000 0.6510 -0.3418 0.0000 0.0000 84. (0.00012) RY*( 4)Cl 5 s( 1.17%)p50.55( 59.29%)d33.71( 39.54%) 0.0000 0.0000 0.0100 0.1078 0.0000 -0.0266 -0.7106 0.0000 0.0292 0.2938 0.0000 0.0000 0.0000 0.5346 0.0000 0.0000 0.2400 0.2281 85. (0.00007) RY*( 5)Cl 5 s( 0.00%)p 1.00( 50.25%)d 0.99( 49.75%) 86. (0.00004) RY*( 6)Cl 5 s( 7.18%)p10.02( 71.92%)d 2.91( 20.91%) 87. (0.00001) RY*( 7)Cl 5 s( 0.00%)p 1.00( 3.88%)d24.80( 96.12%) 88. (0.00001) RY*( 8)Cl 5 s( 19.45%)p 1.26( 24.52%)d 2.88( 56.03%) 89. (0.00001) RY*( 9)Cl 5 s( 3.69%)p 3.58( 13.21%)d22.53( 83.10%) 90. (0.00039) RY*( 1)Cl 6 s( 0.37%)p24.53( 9.04%)d99.99( 90.59%) 0.0000 0.0000 -0.0006 0.0607 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0216 -0.2999 0.1189 0.0000 0.0000 -0.4445 -0.8331 91. (0.00035) RY*( 2)Cl 6 s( 67.59%)p 0.22( 14.75%)d 0.26( 17.65%) 0.0000 0.0000 0.0005 0.8222 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0105 -0.3839 -0.3998 0.0000 0.0000 0.0896 0.0930 92. (0.00026) RY*( 3)Cl 6 s( 0.00%)p 1.00( 9.51%)d 9.52( 90.49%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0011 0.0134 0.0000 0.0419 -0.3052 0.0000 0.0000 0.0000 0.0000 0.0509 0.9499 0.0000 0.0000 93. (0.00026) RY*( 4)Cl 6 s( 10.60%)p 0.32( 3.37%)d 8.11( 86.02%) 0.0000 0.0000 0.0003 0.3256 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0073 -0.1835 0.9070 0.0000 0.0000 0.1021 0.1646 94. (0.00018) RY*( 5)Cl 6 s( 0.00%)p 1.00( 47.54%)d 1.10( 52.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0165 -0.0352 0.0000 0.0075 0.6884 0.0000 0.0000 0.0000 0.0000 0.7006 0.1837 0.0000 0.0000 95. (0.00014) RY*( 6)Cl 6 s( 12.80%)p 2.90( 37.09%)d 3.92( 50.11%) 0.0000 0.0000 -0.0091 0.3576 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0220 0.6086 0.0394 0.0000 0.0000 -0.6842 0.1771 96. (0.00014) RY*( 7)Cl 6 s( 0.00%)p 1.00( 43.53%)d 1.30( 56.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0156 -0.1095 0.0000 0.0103 0.6504 0.0000 0.0000 0.0000 0.0000 -0.7093 0.2481 0.0000 0.0000 97. (0.00005) RY*( 8)Cl 6 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) 98. (0.00002) RY*( 9)Cl 6 s( 8.63%)p 4.16( 35.86%)d 6.43( 55.51%) 99. (0.00027) RY*( 1)Cl 7 s( 60.53%)p 0.15( 9.07%)d 0.50( 30.40%) 0.0000 0.0000 0.0013 0.7780 0.0000 0.0129 0.1281 0.0000 0.0109 -0.2721 0.0000 0.0000 0.0000 -0.3328 0.0000 0.0000 -0.4255 0.1101 100. (0.00015) RY*( 2)Cl 7 s( 8.00%)p 2.78( 22.24%)d 8.72( 69.76%) 0.0000 0.0000 -0.0082 0.2827 0.0000 -0.0289 -0.2282 0.0000 0.0064 -0.4116 0.0000 0.0000 0.0000 -0.1528 0.0000 0.0000 0.7359 -0.3643 101. (0.00011) RY*( 3)Cl 7 s( 0.00%)p 1.00( 45.94%)d 1.18( 54.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0105 0.6777 0.0000 -0.6510 0.3418 0.0000 0.0000 102. (0.00012) RY*( 4)Cl 7 s( 1.17%)p50.55( 59.29%)d33.71( 39.54%) 0.0000 0.0000 0.0100 0.1078 0.0000 0.0266 0.7106 0.0000 -0.0292 -0.2938 0.0000 0.0000 0.0000 0.5346 0.0000 0.0000 0.2400 0.2281 103. (0.00007) RY*( 5)Cl 7 s( 0.00%)p 1.00( 50.25%)d 0.99( 49.75%) 104. (0.00004) RY*( 6)Cl 7 s( 7.18%)p10.02( 71.92%)d 2.91( 20.91%) 105. (0.00001) RY*( 7)Cl 7 s( 0.00%)p 1.00( 3.88%)d24.80( 96.12%) 106. (0.00001) RY*( 8)Cl 7 s( 19.45%)p 1.26( 24.52%)d 2.88( 56.03%) 107. (0.00001) RY*( 9)Cl 7 s( 3.69%)p 3.58( 13.21%)d22.53( 83.10%) 108. (0.00039) RY*( 1)Cl 8 s( 0.37%)p24.53( 9.04%)d99.99( 90.59%) 0.0000 0.0000 -0.0006 0.0607 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0216 0.2999 0.1189 0.0000 0.0000 -0.4445 -0.8331 109. (0.00035) RY*( 2)Cl 8 s( 67.59%)p 0.22( 14.75%)d 0.26( 17.65%) 0.0000 0.0000 0.0005 0.8222 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0105 0.3839 -0.3998 0.0000 0.0000 0.0896 0.0930 110. (0.00026) RY*( 3)Cl 8 s( 0.00%)p 1.00( 9.51%)d 9.52( 90.49%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0011 -0.0134 0.0000 -0.0419 0.3052 0.0000 0.0000 0.0000 0.0000 0.0509 0.9499 0.0000 0.0000 111. (0.00026) RY*( 4)Cl 8 s( 10.60%)p 0.32( 3.37%)d 8.11( 86.02%) 0.0000 0.0000 0.0003 0.3256 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0073 0.1835 0.9070 0.0000 0.0000 0.1021 0.1646 112. (0.00018) RY*( 5)Cl 8 s( 0.00%)p 1.00( 47.54%)d 1.10( 52.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0165 0.0352 0.0000 -0.0075 -0.6884 0.0000 0.0000 0.0000 0.0000 0.7006 0.1837 0.0000 0.0000 113. (0.00014) RY*( 6)Cl 8 s( 12.80%)p 2.90( 37.09%)d 3.92( 50.11%) 0.0000 0.0000 -0.0091 0.3576 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0220 -0.6086 0.0394 0.0000 0.0000 -0.6842 0.1771 114. (0.00014) RY*( 7)Cl 8 s( 0.00%)p 1.00( 43.53%)d 1.30( 56.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0156 -0.1095 0.0000 0.0103 0.6504 0.0000 0.0000 0.0000 0.0000 0.7093 -0.2481 0.0000 0.0000 115. (0.00005) RY*( 8)Cl 8 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) 116. (0.00002) RY*( 9)Cl 8 s( 8.63%)p 4.16( 35.86%)d 6.43( 55.51%) 117. (0.07480) BD*( 1)Al 1 -Br 4 ( 78.90%) 0.8883*Al 1 s( 29.64%)p 2.29( 67.81%)d 0.09( 2.55%) 0.0000 0.0001 -0.5445 0.0002 0.0000 -0.6929 -0.0517 -0.0001 -0.4408 -0.0303 0.0000 0.0000 0.0000 -0.1188 0.0000 0.0000 -0.0827 0.0674 ( 21.10%) -0.4594*Br 4 s( 21.66%)p 3.62( 78.34%) -0.4654 -0.0010 0.7642 0.0226 0.4459 0.0105 0.0000 0.0000 118. (0.13491) BD*( 1)Al 1 -Cl 6 ( 87.94%) 0.9378*Al 1 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 -0.0010 0.4486 0.0129 0.0000 0.0052 -0.0015 0.0003 -0.5373 -0.0159 0.0002 0.6894 0.0461 -0.0015 0.0028 -0.1501 -0.0874 0.0447 ( 12.06%) -0.3472*Cl 6 s( 22.75%)p 3.39( 77.11%)d 0.01( 0.14%) 0.0000 -0.0002 0.4769 0.0078 0.0000 0.0056 0.0000 0.0000 0.7064 0.0006 0.0000 -0.5216 0.0048 0.0002 -0.0002 -0.0310 -0.0102 0.0175 119. (0.07895) BD*( 1)Al 1 -Cl 7 ( 82.68%) 0.9093*Al 1 s( 29.96%)p 2.25( 67.41%)d 0.09( 2.63%) 0.0000 -0.0001 0.5472 -0.0127 0.0000 -0.6979 -0.0448 0.0000 0.4294 0.0243 0.0000 0.0000 0.0000 -0.1174 0.0000 0.0000 0.0874 -0.0702 ( 17.32%) -0.4162*Cl 7 s( 28.99%)p 2.44( 70.82%)d 0.01( 0.19%) 0.0000 0.0000 0.5385 -0.0003 0.0000 0.7352 -0.0235 0.0000 -0.4087 0.0096 0.0000 0.0000 0.0000 -0.0321 0.0000 0.0000 0.0194 -0.0212 120. (0.13491) BD*( 1)Al 1 -Cl 8 ( 87.94%) 0.9378*Al 1 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 -0.0010 0.4486 0.0129 0.0000 0.0052 -0.0015 0.0003 -0.5373 -0.0159 -0.0002 -0.6894 -0.0461 -0.0015 -0.0028 0.1501 -0.0874 0.0447 ( 12.06%) -0.3472*Cl 8 s( 22.75%)p 3.39( 77.11%)d 0.01( 0.14%) 0.0000 -0.0002 0.4769 0.0078 0.0000 0.0056 0.0000 0.0000 0.7064 0.0006 0.0000 0.5216 -0.0048 0.0002 0.0002 0.0310 -0.0102 0.0175 121. (0.07480) BD*( 1)Al 2 -Br 3 ( 78.90%) 0.8883*Al 2 s( 29.64%)p 2.29( 67.81%)d 0.09( 2.55%) 0.0000 -0.0001 0.5445 -0.0002 0.0000 -0.6929 -0.0517 -0.0001 -0.4408 -0.0303 0.0000 0.0000 0.0000 0.1188 0.0000 0.0000 0.0827 -0.0674 ( 21.10%) -0.4594*Br 3 s( 21.66%)p 3.62( 78.34%) 0.4654 0.0010 0.7642 0.0226 0.4459 0.0105 0.0000 0.0000 122. (0.07895) BD*( 1)Al 2 -Cl 5 ( 82.68%) 0.9093*Al 2 s( 29.96%)p 2.25( 67.41%)d 0.09( 2.63%) 0.0000 0.0001 -0.5472 0.0127 0.0000 -0.6979 -0.0448 0.0000 0.4294 0.0243 0.0000 0.0000 0.0000 0.1174 0.0000 0.0000 -0.0874 0.0702 ( 17.32%) -0.4162*Cl 5 s( 28.99%)p 2.44( 70.82%)d 0.01( 0.19%) 0.0000 0.0000 -0.5385 0.0003 0.0000 0.7352 -0.0235 0.0000 -0.4087 0.0096 0.0000 0.0000 0.0000 0.0321 0.0000 0.0000 -0.0194 0.0212 123. (0.13491) BD*( 1)Al 2 -Cl 6 ( 87.94%) 0.9378*Al 2 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 0.0010 -0.4486 -0.0129 0.0000 0.0052 -0.0015 0.0003 -0.5373 -0.0159 -0.0002 -0.6894 -0.0461 0.0015 0.0028 -0.1501 0.0874 -0.0447 ( 12.06%) -0.3472*Cl 6 s( 22.75%)p 3.39( 77.11%)d 0.01( 0.14%) 0.0000 0.0002 -0.4769 -0.0078 0.0000 0.0056 0.0000 0.0000 0.7064 0.0006 0.0000 0.5216 -0.0048 -0.0002 -0.0002 -0.0310 0.0102 -0.0175 124. (0.13491) BD*( 1)Al 2 -Cl 8 ( 87.94%) 0.9378*Al 2 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 0.0010 -0.4486 -0.0129 0.0000 0.0052 -0.0015 0.0003 -0.5373 -0.0159 0.0002 0.6894 0.0461 0.0015 -0.0028 0.1501 0.0874 -0.0447 ( 12.06%) -0.3472*Cl 8 s( 22.75%)p 3.39( 77.11%)d 0.01( 0.14%) 0.0000 0.0002 -0.4769 -0.0078 0.0000 0.0056 0.0000 0.0000 0.7064 0.0006 0.0000 -0.5216 0.0048 -0.0002 0.0002 0.0310 0.0102 -0.0175 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Al 1 -Br 4 90.0 29.7 90.0 32.3 2.6 -- -- -- 2. BD ( 1)Al 1 -Cl 6 44.9 270.0 36.9 270.4 8.0 126.2 89.5 8.9 3. BD ( 1)Al 1 -Cl 7 90.0 151.3 90.0 148.6 2.7 -- -- -- 4. BD ( 1)Al 1 -Cl 8 135.1 270.0 143.1 270.4 8.0 53.8 89.5 8.9 5. BD ( 1)Al 2 -Br 3 90.0 209.7 90.0 212.3 2.6 -- -- -- 6. BD ( 1)Al 2 -Cl 5 90.0 331.3 90.0 328.6 2.7 -- -- -- 7. BD ( 1)Al 2 -Cl 6 44.9 90.0 36.9 90.4 8.0 126.2 269.5 8.9 8. BD ( 1)Al 2 -Cl 8 135.1 90.0 143.1 90.4 8.0 53.8 269.5 8.9 40. LP ( 2)Br 3 -- -- 90.0 299.6 -- -- -- -- 41. LP ( 3)Br 3 -- -- 0.0 0.0 -- -- -- -- 43. LP ( 2)Br 4 -- -- 90.0 119.6 -- -- -- -- 44. LP ( 3)Br 4 -- -- 0.0 0.0 -- -- -- -- 45. LP ( 1)Cl 5 -- -- 90.0 332.0 -- -- -- -- 46. LP ( 2)Cl 5 -- -- 90.0 241.2 -- -- -- -- 47. LP ( 3)Cl 5 -- -- 0.0 0.0 -- -- -- -- 48. LP ( 1)Cl 6 -- -- 0.0 0.0 -- -- -- -- 49. LP ( 2)Cl 6 -- -- 90.0 359.5 -- -- -- -- 50. LP ( 1)Cl 7 -- -- 90.0 152.0 -- -- -- -- 51. LP ( 2)Cl 7 -- -- 90.0 61.2 -- -- -- -- 52. LP ( 3)Cl 7 -- -- 0.0 0.0 -- -- -- -- 53. LP ( 1)Cl 8 -- -- 180.0 0.0 -- -- -- -- 54. LP ( 2)Cl 8 -- -- 90.0 359.5 -- -- -- -- 118. BD*( 1)Al 1 -Cl 6 44.9 270.0 36.9 270.4 8.0 126.2 89.5 8.9 120. BD*( 1)Al 1 -Cl 8 135.1 270.0 143.1 270.4 8.0 53.8 89.5 8.9 123. BD*( 1)Al 2 -Cl 6 44.9 90.0 36.9 90.4 8.0 126.2 269.5 8.9 124. BD*( 1)Al 2 -Cl 8 135.1 90.0 143.1 90.4 8.0 53.8 269.5 8.9 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Al 1 -Br 4 /118. BD*( 1)Al 1 -Cl 6 2.73 0.58 0.036 1. BD ( 1)Al 1 -Br 4 /119. BD*( 1)Al 1 -Cl 7 1.85 0.66 0.032 1. BD ( 1)Al 1 -Br 4 /120. BD*( 1)Al 1 -Cl 8 2.73 0.58 0.036 2. BD ( 1)Al 1 -Cl 6 / 56. RY*( 2)Al 1 0.54 1.06 0.021 2. BD ( 1)Al 1 -Cl 6 / 70. RY*( 7)Al 2 0.53 0.88 0.019 2. BD ( 1)Al 1 -Cl 6 /117. BD*( 1)Al 1 -Br 4 1.23 0.79 0.028 2. BD ( 1)Al 1 -Cl 6 /119. BD*( 1)Al 1 -Cl 7 1.13 0.78 0.027 2. BD ( 1)Al 1 -Cl 6 /120. BD*( 1)Al 1 -Cl 8 2.86 0.70 0.041 2. BD ( 1)Al 1 -Cl 6 /121. BD*( 1)Al 2 -Br 3 0.81 0.79 0.023 2. BD ( 1)Al 1 -Cl 6 /122. BD*( 1)Al 2 -Cl 5 0.51 0.78 0.018 2. BD ( 1)Al 1 -Cl 6 /123. BD*( 1)Al 2 -Cl 6 0.89 0.70 0.023 2. BD ( 1)Al 1 -Cl 6 /124. BD*( 1)Al 2 -Cl 8 2.33 0.70 0.037 3. BD ( 1)Al 1 -Cl 7 / 57. RY*( 3)Al 1 0.90 1.10 0.028 3. BD ( 1)Al 1 -Cl 7 /117. BD*( 1)Al 1 -Br 4 0.92 0.84 0.025 3. BD ( 1)Al 1 -Cl 7 /118. BD*( 1)Al 1 -Cl 6 1.75 0.75 0.033 3. BD ( 1)Al 1 -Cl 7 /120. BD*( 1)Al 1 -Cl 8 1.75 0.75 0.033 4. BD ( 1)Al 1 -Cl 8 / 56. RY*( 2)Al 1 0.54 1.06 0.021 4. BD ( 1)Al 1 -Cl 8 / 70. RY*( 7)Al 2 0.53 0.88 0.019 4. BD ( 1)Al 1 -Cl 8 /117. BD*( 1)Al 1 -Br 4 1.23 0.79 0.028 4. BD ( 1)Al 1 -Cl 8 /118. BD*( 1)Al 1 -Cl 6 2.86 0.70 0.041 4. BD ( 1)Al 1 -Cl 8 /119. BD*( 1)Al 1 -Cl 7 1.13 0.78 0.027 4. BD ( 1)Al 1 -Cl 8 /121. BD*( 1)Al 2 -Br 3 0.81 0.79 0.023 4. BD ( 1)Al 1 -Cl 8 /122. BD*( 1)Al 2 -Cl 5 0.51 0.78 0.018 4. BD ( 1)Al 1 -Cl 8 /123. BD*( 1)Al 2 -Cl 6 2.33 0.70 0.037 4. BD ( 1)Al 1 -Cl 8 /124. BD*( 1)Al 2 -Cl 8 0.89 0.70 0.023 5. BD ( 1)Al 2 -Br 3 /122. BD*( 1)Al 2 -Cl 5 1.85 0.66 0.032 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 -Cl 8 2.73 0.58 0.036 6. BD ( 1)Al 2 -Cl 5 / 66. RY*( 3)Al 2 0.90 1.10 0.028 6. BD ( 1)Al 2 -Cl 5 /121. BD*( 1)Al 2 -Br 3 0.92 0.84 0.025 6. BD ( 1)Al 2 -Cl 5 /123. BD*( 1)Al 2 -Cl 6 1.75 0.75 0.033 6. BD ( 1)Al 2 -Cl 5 /124. BD*( 1)Al 2 -Cl 8 1.75 0.75 0.033 7. BD ( 1)Al 2 -Cl 6 / 61. RY*( 7)Al 1 0.53 0.88 0.019 7. BD ( 1)Al 2 -Cl 6 / 65. RY*( 2)Al 2 0.54 1.06 0.021 7. BD ( 1)Al 2 -Cl 6 /117. BD*( 1)Al 1 -Br 4 0.81 0.79 0.023 7. BD ( 1)Al 2 -Cl 6 /118. BD*( 1)Al 1 -Cl 6 0.89 0.70 0.023 7. BD ( 1)Al 2 -Cl 6 /119. BD*( 1)Al 1 -Cl 7 0.51 0.78 0.018 7. BD ( 1)Al 2 -Cl 6 /120. BD*( 1)Al 1 -Cl 8 2.33 0.70 0.037 7. BD ( 1)Al 2 -Cl 6 /121. BD*( 1)Al 2 -Br 3 1.23 0.79 0.028 7. BD ( 1)Al 2 -Cl 6 /122. BD*( 1)Al 2 -Cl 5 1.13 0.78 0.027 7. BD ( 1)Al 2 -Cl 6 /124. BD*( 1)Al 2 -Cl 8 2.86 0.70 0.041 8. BD ( 1)Al 2 -Cl 8 / 61. RY*( 7)Al 1 0.53 0.88 0.019 8. BD ( 1)Al 2 -Cl 8 / 65. RY*( 2)Al 2 0.54 1.06 0.021 8. BD ( 1)Al 2 -Cl 8 /117. BD*( 1)Al 1 -Br 4 0.81 0.79 0.023 8. BD ( 1)Al 2 -Cl 8 /118. BD*( 1)Al 1 -Cl 6 2.33 0.70 0.037 8. BD ( 1)Al 2 -Cl 8 /119. BD*( 1)Al 1 -Cl 7 0.51 0.78 0.018 8. BD ( 1)Al 2 -Cl 8 /120. BD*( 1)Al 1 -Cl 8 0.89 0.70 0.023 8. BD ( 1)Al 2 -Cl 8 /121. BD*( 1)Al 2 -Br 3 1.23 0.79 0.028 8. BD ( 1)Al 2 -Cl 8 /122. BD*( 1)Al 2 -Cl 5 1.13 0.78 0.027 8. BD ( 1)Al 2 -Cl 8 /123. BD*( 1)Al 2 -Cl 6 2.86 0.70 0.041 10. CR ( 2)Al 1 /123. BD*( 1)Al 2 -Cl 6 0.94 4.80 0.062 10. CR ( 2)Al 1 /124. BD*( 1)Al 2 -Cl 8 0.94 4.80 0.062 15. CR ( 2)Al 2 /118. BD*( 1)Al 1 -Cl 6 0.94 4.80 0.062 15. CR ( 2)Al 2 /120. BD*( 1)Al 1 -Cl 8 0.94 4.80 0.062 20. CR ( 2)Cl 5 / 64. RY*( 1)Al 2 0.54 10.17 0.066 20. CR ( 2)Cl 5 / 66. RY*( 3)Al 2 2.01 10.16 0.128 20. CR ( 2)Cl 5 / 69. RY*( 6)Al 2 0.66 10.07 0.073 25. CR ( 2)Cl 6 / 55. RY*( 1)Al 1 0.51 10.44 0.065 25. CR ( 2)Cl 6 / 56. RY*( 2)Al 1 0.73 10.45 0.079 25. CR ( 2)Cl 6 / 64. RY*( 1)Al 2 0.51 10.44 0.065 25. CR ( 2)Cl 6 / 65. RY*( 2)Al 2 0.73 10.45 0.079 30. CR ( 2)Cl 7 / 55. RY*( 1)Al 1 0.54 10.17 0.066 30. CR ( 2)Cl 7 / 57. RY*( 3)Al 1 2.01 10.16 0.128 30. CR ( 2)Cl 7 / 60. RY*( 6)Al 1 0.66 10.07 0.073 35. CR ( 2)Cl 8 / 55. RY*( 1)Al 1 0.51 10.44 0.065 35. CR ( 2)Cl 8 / 56. RY*( 2)Al 1 0.73 10.45 0.079 35. CR ( 2)Cl 8 / 64. RY*( 1)Al 2 0.51 10.44 0.065 35. CR ( 2)Cl 8 / 65. RY*( 2)Al 2 0.73 10.45 0.079 39. LP ( 1)Br 3 / 64. RY*( 1)Al 2 0.59 1.01 0.022 39. LP ( 1)Br 3 / 66. RY*( 3)Al 2 1.42 1.00 0.034 39. LP ( 1)Br 3 / 68. RY*( 5)Al 2 1.51 0.97 0.034 39. LP ( 1)Br 3 / 73. RY*( 1)Br 3 0.66 4.32 0.048 39. LP ( 1)Br 3 / 76. RY*( 4)Br 3 0.86 16.34 0.106 39. LP ( 1)Br 3 /122. BD*( 1)Al 2 -Cl 5 0.90 0.73 0.023 40. LP ( 2)Br 3 / 64. RY*( 1)Al 2 1.56 0.70 0.030 40. LP ( 2)Br 3 / 69. RY*( 6)Al 2 0.57 0.59 0.017 40. LP ( 2)Br 3 /122. BD*( 1)Al 2 -Cl 5 6.03 0.42 0.045 40. LP ( 2)Br 3 /123. BD*( 1)Al 2 -Cl 6 2.81 0.34 0.028 40. LP ( 2)Br 3 /124. BD*( 1)Al 2 -Cl 8 2.81 0.34 0.028 41. LP ( 3)Br 3 / 65. RY*( 2)Al 2 0.97 0.70 0.024 41. LP ( 3)Br 3 / 67. RY*( 4)Al 2 1.25 0.71 0.027 41. LP ( 3)Br 3 /123. BD*( 1)Al 2 -Cl 6 5.96 0.34 0.041 41. LP ( 3)Br 3 /124. BD*( 1)Al 2 -Cl 8 5.96 0.34 0.041 42. LP ( 1)Br 4 / 55. RY*( 1)Al 1 0.59 1.01 0.022 42. LP ( 1)Br 4 / 57. RY*( 3)Al 1 1.42 1.00 0.034 42. LP ( 1)Br 4 / 59. RY*( 5)Al 1 1.51 0.97 0.034 42. LP ( 1)Br 4 / 77. RY*( 1)Br 4 0.66 4.32 0.048 42. LP ( 1)Br 4 / 80. RY*( 4)Br 4 0.86 16.34 0.106 42. LP ( 1)Br 4 /119. BD*( 1)Al 1 -Cl 7 0.90 0.73 0.023 43. LP ( 2)Br 4 / 55. RY*( 1)Al 1 1.56 0.70 0.030 43. LP ( 2)Br 4 / 60. RY*( 6)Al 1 0.57 0.59 0.017 43. LP ( 2)Br 4 /118. BD*( 1)Al 1 -Cl 6 2.81 0.34 0.028 43. LP ( 2)Br 4 /119. BD*( 1)Al 1 -Cl 7 6.03 0.42 0.045 43. LP ( 2)Br 4 /120. BD*( 1)Al 1 -Cl 8 2.81 0.34 0.028 44. LP ( 3)Br 4 / 56. RY*( 2)Al 1 0.97 0.70 0.024 44. LP ( 3)Br 4 / 58. RY*( 4)Al 1 1.25 0.71 0.027 44. LP ( 3)Br 4 /118. BD*( 1)Al 1 -Cl 6 5.96 0.34 0.041 44. LP ( 3)Br 4 /120. BD*( 1)Al 1 -Cl 8 5.96 0.34 0.041 45. LP ( 1)Cl 5 / 64. RY*( 1)Al 2 0.60 1.28 0.025 45. LP ( 1)Cl 5 / 66. RY*( 3)Al 2 2.50 1.26 0.050 45. LP ( 1)Cl 5 / 69. RY*( 6)Al 2 0.92 1.17 0.029 45. LP ( 1)Cl 5 /121. BD*( 1)Al 2 -Br 3 1.23 1.00 0.032 46. LP ( 2)Cl 5 / 64. RY*( 1)Al 2 2.50 0.73 0.038 46. LP ( 2)Cl 5 / 66. RY*( 3)Al 2 0.71 0.72 0.020 46. LP ( 2)Cl 5 / 73. RY*( 1)Br 3 0.65 4.04 0.047 46. LP ( 2)Cl 5 / 76. RY*( 4)Br 3 0.82 16.06 0.104 46. LP ( 2)Cl 5 /121. BD*( 1)Al 2 -Br 3 7.37 0.45 0.052 46. LP ( 2)Cl 5 /123. BD*( 1)Al 2 -Cl 6 3.14 0.37 0.031 46. LP ( 2)Cl 5 /124. BD*( 1)Al 2 -Cl 8 3.14 0.37 0.031 47. LP ( 3)Cl 5 / 65. RY*( 2)Al 2 1.30 0.73 0.028 47. LP ( 3)Cl 5 / 67. RY*( 4)Al 2 1.92 0.75 0.034 47. LP ( 3)Cl 5 /123. BD*( 1)Al 2 -Cl 6 6.24 0.37 0.044 47. LP ( 3)Cl 5 /124. BD*( 1)Al 2 -Cl 8 6.24 0.37 0.044 48. LP ( 1)Cl 6 / 55. RY*( 1)Al 1 0.54 1.19 0.023 48. LP ( 1)Cl 6 / 56. RY*( 2)Al 1 1.00 1.20 0.031 48. LP ( 1)Cl 6 / 64. RY*( 1)Al 2 0.54 1.19 0.023 48. LP ( 1)Cl 6 / 65. RY*( 2)Al 2 1.00 1.20 0.031 49. LP ( 2)Cl 6 /117. BD*( 1)Al 1 -Br 4 3.14 0.51 0.036 49. LP ( 2)Cl 6 /119. BD*( 1)Al 1 -Cl 7 2.94 0.51 0.035 49. LP ( 2)Cl 6 /121. BD*( 1)Al 2 -Br 3 3.14 0.51 0.036 49. LP ( 2)Cl 6 /122. BD*( 1)Al 2 -Cl 5 2.94 0.51 0.035 50. LP ( 1)Cl 7 / 55. RY*( 1)Al 1 0.60 1.28 0.025 50. LP ( 1)Cl 7 / 57. RY*( 3)Al 1 2.50 1.26 0.050 50. LP ( 1)Cl 7 / 60. RY*( 6)Al 1 0.92 1.17 0.029 50. LP ( 1)Cl 7 /117. BD*( 1)Al 1 -Br 4 1.23 1.00 0.032 51. LP ( 2)Cl 7 / 55. RY*( 1)Al 1 2.50 0.73 0.038 51. LP ( 2)Cl 7 / 57. RY*( 3)Al 1 0.71 0.72 0.020 51. LP ( 2)Cl 7 / 77. RY*( 1)Br 4 0.65 4.04 0.047 51. LP ( 2)Cl 7 / 80. RY*( 4)Br 4 0.82 16.06 0.104 51. LP ( 2)Cl 7 /117. BD*( 1)Al 1 -Br 4 7.37 0.45 0.052 51. LP ( 2)Cl 7 /118. BD*( 1)Al 1 -Cl 6 3.14 0.37 0.031 51. LP ( 2)Cl 7 /120. BD*( 1)Al 1 -Cl 8 3.14 0.37 0.031 52. LP ( 3)Cl 7 / 56. RY*( 2)Al 1 1.30 0.73 0.028 52. LP ( 3)Cl 7 / 58. RY*( 4)Al 1 1.92 0.75 0.034 52. LP ( 3)Cl 7 /118. BD*( 1)Al 1 -Cl 6 6.24 0.37 0.044 52. LP ( 3)Cl 7 /120. BD*( 1)Al 1 -Cl 8 6.24 0.37 0.044 53. LP ( 1)Cl 8 / 55. RY*( 1)Al 1 0.54 1.19 0.023 53. LP ( 1)Cl 8 / 56. RY*( 2)Al 1 1.00 1.20 0.031 53. LP ( 1)Cl 8 / 64. RY*( 1)Al 2 0.54 1.19 0.023 53. LP ( 1)Cl 8 / 65. RY*( 2)Al 2 1.00 1.20 0.031 54. LP ( 2)Cl 8 /117. BD*( 1)Al 1 -Br 4 3.14 0.51 0.036 54. LP ( 2)Cl 8 /119. BD*( 1)Al 1 -Cl 7 2.94 0.51 0.035 54. LP ( 2)Cl 8 /121. BD*( 1)Al 2 -Br 3 3.14 0.51 0.036 54. LP ( 2)Cl 8 /122. BD*( 1)Al 2 -Cl 5 2.94 0.51 0.035 118. BD*( 1)Al 1 -Cl 6 / 55. RY*( 1)Al 1 1.28 0.36 0.068 118. BD*( 1)Al 1 -Cl 6 / 56. RY*( 2)Al 1 3.19 0.37 0.108 118. BD*( 1)Al 1 -Cl 6 / 92. RY*( 3)Cl 6 0.65 1.01 0.088 118. BD*( 1)Al 1 -Cl 6 /117. BD*( 1)Al 1 -Br 4 2.78 0.09 0.043 118. BD*( 1)Al 1 -Cl 6 /119. BD*( 1)Al 1 -Cl 7 1.83 0.08 0.034 120. BD*( 1)Al 1 -Cl 8 / 55. RY*( 1)Al 1 1.28 0.36 0.068 120. BD*( 1)Al 1 -Cl 8 / 56. RY*( 2)Al 1 3.19 0.37 0.108 120. BD*( 1)Al 1 -Cl 8 /110. RY*( 3)Cl 8 0.65 1.01 0.088 120. BD*( 1)Al 1 -Cl 8 /117. BD*( 1)Al 1 -Br 4 2.78 0.09 0.043 120. BD*( 1)Al 1 -Cl 8 /119. BD*( 1)Al 1 -Cl 7 1.83 0.08 0.034 123. BD*( 1)Al 2 -Cl 6 / 64. RY*( 1)Al 2 1.28 0.36 0.068 123. BD*( 1)Al 2 -Cl 6 / 65. RY*( 2)Al 2 3.19 0.37 0.108 123. BD*( 1)Al 2 -Cl 6 / 92. RY*( 3)Cl 6 0.65 1.01 0.088 123. BD*( 1)Al 2 -Cl 6 /121. BD*( 1)Al 2 -Br 3 2.78 0.09 0.043 123. BD*( 1)Al 2 -Cl 6 /122. BD*( 1)Al 2 -Cl 5 1.83 0.08 0.034 124. BD*( 1)Al 2 -Cl 8 / 64. RY*( 1)Al 2 1.28 0.36 0.068 124. BD*( 1)Al 2 -Cl 8 / 65. RY*( 2)Al 2 3.19 0.37 0.108 124. BD*( 1)Al 2 -Cl 8 /110. RY*( 3)Cl 8 0.65 1.01 0.088 124. BD*( 1)Al 2 -Cl 8 /121. BD*( 1)Al 2 -Br 3 2.78 0.09 0.043 124. BD*( 1)Al 2 -Cl 8 /122. BD*( 1)Al 2 -Cl 5 1.83 0.08 0.034 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Al2Cl4Br2) 1. BD ( 1)Al 1 -Br 4 1.96927 -0.55263 118(g),120(g),119(g) 2. BD ( 1)Al 1 -Cl 6 1.96823 -0.67329 120(g),124(v),117(g),119(g) 123(g),121(v),56(g),70(v) 122(v) 3. BD ( 1)Al 1 -Cl 7 1.97670 -0.72704 118(g),120(g),117(g),57(g) 4. BD ( 1)Al 1 -Cl 8 1.96823 -0.67329 118(g),123(v),117(g),119(g) 124(g),121(v),56(g),70(v) 122(v) 5. BD ( 1)Al 2 -Br 3 1.96927 -0.55263 123(g),124(g),122(g) 6. BD ( 1)Al 2 -Cl 5 1.97670 -0.72704 123(g),124(g),121(g),66(g) 7. BD ( 1)Al 2 -Cl 6 1.96823 -0.67329 124(g),120(v),121(g),122(g) 118(g),117(v),65(g),61(v) 119(v) 8. BD ( 1)Al 2 -Cl 8 1.96823 -0.67329 123(g),118(v),121(g),122(g) 120(g),117(v),65(g),61(v) 119(v) 9. CR ( 1)Al 1 2.00000 -55.60925 10. CR ( 2)Al 1 1.99943 -4.77077 123(v),124(v) 11. CR ( 3)Al 1 1.99996 -2.79909 12. CR ( 4)Al 1 1.99992 -2.80165 13. CR ( 5)Al 1 1.99991 -2.80333 14. CR ( 1)Al 2 2.00000 -55.60925 15. CR ( 2)Al 2 1.99943 -4.77077 118(v),120(v) 16. CR ( 3)Al 2 1.99996 -2.79909 17. CR ( 4)Al 2 1.99992 -2.80165 18. CR ( 5)Al 2 1.99991 -2.80333 19. CR ( 1)Cl 5 2.00000 -100.87467 20. CR ( 2)Cl 5 1.99977 -9.78154 66(v),69(v),64(v) 21. CR ( 3)Cl 5 1.99995 -7.22523 22. CR ( 4)Cl 5 1.99997 -7.22290 23. CR ( 5)Cl 5 1.99999 -7.22209 24. CR ( 1)Cl 6 2.00000 -100.72217 25. CR ( 2)Cl 6 1.99979 -10.05807 56(v),65(v),55(v),64(v) 26. CR ( 3)Cl 6 1.99999 -7.27663 27. CR ( 4)Cl 6 1.99994 -7.28049 28. CR ( 5)Cl 6 1.99997 -7.27984 29. CR ( 1)Cl 7 2.00000 -100.87467 30. CR ( 2)Cl 7 1.99977 -9.78154 57(v),60(v),55(v) 31. CR ( 3)Cl 7 1.99995 -7.22523 32. CR ( 4)Cl 7 1.99997 -7.22290 33. CR ( 5)Cl 7 1.99999 -7.22209 34. CR ( 1)Cl 8 2.00000 -100.72217 35. CR ( 2)Cl 8 1.99979 -10.05807 56(v),65(v),55(v),64(v) 36. CR ( 3)Cl 8 1.99999 -7.27663 37. CR ( 4)Cl 8 1.99994 -7.28049 38. CR ( 5)Cl 8 1.99997 -7.27984 39. LP ( 1)Br 3 1.97996 -0.62593 68(v),66(v),122(v),76(g) 73(g),64(v) 40. LP ( 2)Br 3 1.92812 -0.31077 122(v),123(v),124(v),64(v) 69(v) 41. LP ( 3)Br 3 1.91961 -0.31210 123(v),124(v),67(v),65(v) 42. LP ( 1)Br 4 1.97996 -0.62593 59(v),57(v),119(v),80(g) 77(g),55(v) 43. LP ( 2)Br 4 1.92812 -0.31077 119(v),118(v),120(v),55(v) 60(v) 44. LP ( 3)Br 4 1.91961 -0.31210 118(v),120(v),58(v),56(v) 45. LP ( 1)Cl 5 1.98349 -0.89060 66(v),121(v),69(v),64(v) 46. LP ( 2)Cl 5 1.93148 -0.34148 121(v),123(v),124(v),64(v) 76(r),66(v),73(r) 47. LP ( 3)Cl 5 1.92440 -0.34353 123(v),124(v),67(v),65(v) 48. LP ( 1)Cl 6 1.98242 -0.80907 56(v),65(v),55(v),64(v) 49. LP ( 2)Cl 6 1.95292 -0.39708 117(v),121(v),119(v),122(v) 50. LP ( 1)Cl 7 1.98349 -0.89060 57(v),117(v),60(v),55(v) 51. LP ( 2)Cl 7 1.93148 -0.34148 117(v),118(v),120(v),55(v) 80(r),57(v),77(r) 52. LP ( 3)Cl 7 1.92440 -0.34353 118(v),120(v),58(v),56(v) 53. LP ( 1)Cl 8 1.98242 -0.80907 56(v),65(v),55(v),64(v) 54. LP ( 2)Cl 8 1.95292 -0.39708 117(v),121(v),119(v),122(v) 55. RY*( 1)Al 1 0.02590 0.38571 56. RY*( 2)Al 1 0.02301 0.39091 57. RY*( 3)Al 1 0.02014 0.37416 58. RY*( 4)Al 1 0.00828 0.40268 59. RY*( 5)Al 1 0.00520 0.34104 60. RY*( 6)Al 1 0.00311 0.28378 61. RY*( 7)Al 1 0.00206 0.20988 62. RY*( 8)Al 1 0.00187 0.36983 63. RY*( 9)Al 1 0.00068 0.19471 64. RY*( 1)Al 2 0.02590 0.38571 65. RY*( 2)Al 2 0.02301 0.39091 66. RY*( 3)Al 2 0.02014 0.37416 67. RY*( 4)Al 2 0.00828 0.40268 68. RY*( 5)Al 2 0.00520 0.34104 69. RY*( 6)Al 2 0.00311 0.28378 70. RY*( 7)Al 2 0.00206 0.20988 71. RY*( 8)Al 2 0.00187 0.36983 72. RY*( 9)Al 2 0.00068 0.19471 73. RY*( 1)Br 3 0.00007 3.69804 74. RY*( 2)Br 3 0.00005 0.80692 75. RY*( 3)Br 3 0.00004 0.55471 76. RY*( 4)Br 3 0.00001 15.71746 77. RY*( 1)Br 4 0.00007 3.69804 78. RY*( 2)Br 4 0.00005 0.80692 79. RY*( 3)Br 4 0.00004 0.55471 80. RY*( 4)Br 4 0.00001 15.71746 81. RY*( 1)Cl 5 0.00027 0.79673 82. RY*( 2)Cl 5 0.00015 0.89415 83. RY*( 3)Cl 5 0.00011 0.64807 84. RY*( 4)Cl 5 0.00012 0.57373 85. RY*( 5)Cl 5 0.00007 0.75528 86. RY*( 6)Cl 5 0.00004 0.71852 87. RY*( 7)Cl 5 0.00001 0.84350 88. RY*( 8)Cl 5 0.00001 0.75033 89. RY*( 9)Cl 5 0.00001 0.80514 90. RY*( 1)Cl 6 0.00039 0.75262 91. RY*( 2)Cl 6 0.00035 0.76807 92. RY*( 3)Cl 6 0.00026 1.03291 93. RY*( 4)Cl 6 0.00026 0.80505 94. RY*( 5)Cl 6 0.00018 0.69482 95. RY*( 6)Cl 6 0.00014 0.63284 96. RY*( 7)Cl 6 0.00014 0.67224 97. RY*( 8)Cl 6 0.00005 0.52106 98. RY*( 9)Cl 6 0.00002 0.77052 99. RY*( 1)Cl 7 0.00027 0.79673 100. RY*( 2)Cl 7 0.00015 0.89415 101. RY*( 3)Cl 7 0.00011 0.64807 102. RY*( 4)Cl 7 0.00012 0.57373 103. RY*( 5)Cl 7 0.00007 0.75528 104. RY*( 6)Cl 7 0.00004 0.71852 105. RY*( 7)Cl 7 0.00001 0.84350 106. RY*( 8)Cl 7 0.00001 0.75033 107. RY*( 9)Cl 7 0.00001 0.80514 108. RY*( 1)Cl 8 0.00039 0.75262 109. RY*( 2)Cl 8 0.00035 0.76807 110. RY*( 3)Cl 8 0.00026 1.03291 111. RY*( 4)Cl 8 0.00026 0.80505 112. RY*( 5)Cl 8 0.00018 0.69482 113. RY*( 6)Cl 8 0.00014 0.63284 114. RY*( 7)Cl 8 0.00014 0.67224 115. RY*( 8)Cl 8 0.00005 0.52106 116. RY*( 9)Cl 8 0.00002 0.77052 117. BD*( 1)Al 1 -Br 4 0.07480 0.11268 118. BD*( 1)Al 1 -Cl 6 0.13491 0.02576 123(g),120(g),124(v),56(g) 117(g),119(g),55(g),92(g) 119. BD*( 1)Al 1 -Cl 7 0.07895 0.10888 120. BD*( 1)Al 1 -Cl 8 0.13491 0.02576 124(g),118(g),123(v),56(g) 117(g),119(g),55(g),110(g) 121. BD*( 1)Al 2 -Br 3 0.07480 0.11268 122. BD*( 1)Al 2 -Cl 5 0.07895 0.10888 123. BD*( 1)Al 2 -Cl 6 0.13491 0.02576 118(g),124(g),120(v),65(g) 121(g),122(g),64(g),92(g) 124. BD*( 1)Al 2 -Cl 8 0.13491 0.02576 120(g),123(g),118(v),65(g) 121(g),122(g),64(g),110(g) ------------------------------- Total Lewis 162.96685 ( 99.3700%) Valence non-Lewis 0.84714 ( 0.5166%) Rydberg non-Lewis 0.18601 ( 0.1134%) ------------------------------- Total unit 1 164.00000 (100.0000%) Charge unit 1 0.00000 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.4581 -0.0018 0.0024 0.0026 0.8584 1.5599 Low frequencies --- 18.1956 49.1682 72.8886 Diagonal vibrational polarizability: 71.8908976 98.7809740 41.2287409 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 BU AU AG Frequencies -- 18.1956 49.1682 72.8886 Red. masses -- 43.7706 46.9652 52.1997 Frc consts -- 0.0085 0.0669 0.1634 IR Inten -- 0.4683 0.0733 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 0.08 -0.11 0.00 0.00 0.00 -0.16 -0.21 -0.12 0.00 2 13 0.08 -0.11 0.00 0.00 0.00 -0.16 0.21 0.12 0.00 3 35 -0.14 0.29 0.00 0.00 0.00 0.38 0.04 0.45 0.00 4 35 -0.14 0.29 0.00 0.00 0.00 0.38 -0.04 -0.45 0.00 5 17 -0.11 -0.46 0.00 0.00 0.00 -0.55 0.33 0.35 0.00 6 17 0.37 -0.11 0.00 0.00 0.00 -0.17 0.00 0.00 0.07 7 17 -0.11 -0.46 0.00 0.00 0.00 -0.55 -0.33 -0.35 0.00 8 17 0.37 -0.11 0.00 0.00 0.00 -0.17 0.00 0.00 -0.07 4 5 6 AG BG AU Frequencies -- 104.9051 109.2966 117.4087 Red. masses -- 39.5386 36.5425 34.6953 Frc consts -- 0.2564 0.2572 0.2818 IR Inten -- 0.0000 0.0000 8.6302 Atom AN X Y Z X Y Z X Y Z 1 13 -0.29 0.06 0.00 0.00 0.00 -0.11 0.00 0.00 -0.33 2 13 0.29 -0.06 0.00 0.00 0.00 0.11 0.00 0.00 -0.33 3 35 0.22 0.14 0.00 0.00 0.00 -0.14 0.00 0.00 0.13 4 35 -0.22 -0.14 0.00 0.00 0.00 0.14 0.00 0.00 0.13 5 17 0.00 -0.59 0.00 0.00 0.00 0.22 0.00 0.00 0.42 6 17 0.00 0.00 -0.04 0.64 0.10 0.00 0.00 0.00 -0.45 7 17 0.00 0.59 0.00 0.00 0.00 -0.22 0.00 0.00 0.42 8 17 0.00 0.00 0.04 -0.64 -0.10 0.00 0.00 0.00 -0.45 7 8 9 BU BG BU Frequencies -- 119.6404 157.2702 159.4327 Red. masses -- 37.6782 31.3009 39.3954 Frc consts -- 0.3178 0.4561 0.5900 IR Inten -- 12.7602 0.0000 6.3618 Atom AN X Y Z X Y Z X Y Z 1 13 0.08 -0.30 0.00 0.00 0.00 0.52 0.18 -0.04 0.00 2 13 0.08 -0.30 0.00 0.00 0.00 -0.52 0.18 -0.04 0.00 3 35 -0.18 0.12 0.00 0.00 0.00 0.09 0.16 0.17 0.00 4 35 -0.18 0.12 0.00 0.00 0.00 -0.09 0.16 0.17 0.00 5 17 0.42 0.28 0.00 0.00 0.00 0.27 0.06 -0.29 0.00 6 17 -0.06 -0.32 0.00 0.07 -0.37 0.00 -0.56 -0.07 0.00 7 17 0.42 0.28 0.00 0.00 0.00 -0.27 0.06 -0.29 0.00 8 17 -0.06 -0.32 0.00 -0.07 0.37 0.00 -0.56 -0.07 0.00 10 11 12 AG BG BU Frequencies -- 191.6847 263.1609 279.8065 Red. masses -- 36.5365 31.0071 37.8633 Frc consts -- 0.7910 1.2652 1.7466 IR Inten -- 0.0000 0.0000 29.4017 Atom AN X Y Z X Y Z X Y Z 1 13 -0.16 0.40 0.00 0.00 0.00 0.50 0.18 -0.11 0.00 2 13 0.16 -0.40 0.00 0.00 0.00 -0.50 0.18 -0.11 0.00 3 35 -0.22 -0.05 0.00 0.00 0.00 -0.01 -0.18 -0.10 0.00 4 35 0.22 0.05 0.00 0.00 0.00 0.01 -0.18 -0.10 0.00 5 17 0.43 -0.10 0.00 0.00 0.00 -0.04 0.32 -0.21 0.00 6 17 0.00 0.00 -0.27 0.00 0.50 0.00 -0.06 0.51 0.00 7 17 -0.43 0.10 0.00 0.00 0.00 0.04 0.32 -0.21 0.00 8 17 0.00 0.00 0.27 0.00 -0.50 0.00 -0.06 0.51 0.00 13 14 15 AG AU BU Frequencies -- 307.6884 412.7357 421.0502 Red. masses -- 36.4756 29.3561 30.1986 Frc consts -- 2.0346 2.9464 3.1543 IR Inten -- 0.0000 149.1680 437.9111 Atom AN X Y Z X Y Z X Y Z 1 13 -0.14 -0.05 0.00 0.00 0.00 0.59 0.22 0.60 0.00 2 13 0.14 0.05 0.00 0.00 0.00 0.59 0.22 0.60 0.00 3 35 -0.12 -0.08 0.00 0.00 0.00 -0.02 -0.12 -0.07 0.00 4 35 0.12 0.08 0.00 0.00 0.00 -0.02 -0.12 -0.07 0.00 5 17 0.20 -0.14 0.00 0.00 0.00 -0.04 0.13 -0.10 0.00 6 17 0.00 0.00 0.63 0.00 0.00 -0.38 -0.02 -0.21 0.00 7 17 -0.20 0.14 0.00 0.00 0.00 -0.04 0.13 -0.10 0.00 8 17 0.00 0.00 -0.63 0.00 0.00 -0.38 -0.02 -0.21 0.00 16 17 18 AG AG BU Frequencies -- 459.1367 575.0267 579.8618 Red. masses -- 29.6362 29.3904 29.3575 Frc consts -- 3.6809 5.7257 5.8159 IR Inten -- 0.0000 0.0000 316.1603 Atom AN X Y Z X Y Z X Y Z 1 13 0.27 0.60 0.00 0.57 -0.21 0.00 0.60 -0.14 0.00 2 13 -0.27 -0.60 0.00 -0.57 0.21 0.00 0.60 -0.14 0.00 3 35 0.12 0.07 0.00 0.05 0.02 0.00 -0.06 -0.03 0.00 4 35 -0.12 -0.07 0.00 -0.05 -0.02 0.00 -0.06 -0.03 0.00 5 17 -0.07 0.07 0.00 0.32 -0.17 0.00 -0.31 0.16 0.00 6 17 0.00 0.00 0.19 0.00 0.00 -0.03 -0.02 0.01 0.00 7 17 0.07 -0.07 0.00 -0.32 0.17 0.00 -0.31 0.16 0.00 8 17 0.00 0.00 -0.19 0.00 0.00 0.03 -0.02 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 35 and mass 78.91834 Atom 5 has atomic number 17 and mass 34.96885 Atom 6 has atomic number 17 and mass 34.96885 Atom 7 has atomic number 17 and mass 34.96885 Atom 8 has atomic number 17 and mass 34.96885 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2893.829607970.819089541.36474 X 0.39886 0.91701 0.00000 Y 0.91701 -0.39886 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02993 0.01087 0.00908 Rotational constants (GHZ): 0.62365 0.22642 0.18915 Zero-point vibrational energy 26308.0 (Joules/Mol) 6.28777 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 26.18 70.74 104.87 150.93 157.25 (Kelvin) 168.92 172.14 226.28 229.39 275.79 378.63 402.58 442.69 593.83 605.80 660.59 827.33 834.29 Zero-point correction= 0.010020 (Hartree/Particle) Thermal correction to Energy= 0.022567 Thermal correction to Enthalpy= 0.023512 Thermal correction to Gibbs Free Energy= -0.033473 Sum of electronic and zero-point Energies= -2352.406281 Sum of electronic and thermal Energies= -2352.393734 Sum of electronic and thermal Enthalpies= -2352.392789 Sum of electronic and thermal Free Energies= -2352.449774 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.161 36.763 119.935 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 32.376 Vibrational 12.384 30.802 44.093 Vibration 1 0.593 1.986 6.822 Vibration 2 0.595 1.978 4.851 Vibration 3 0.599 1.967 4.074 Vibration 4 0.605 1.945 3.361 Vibration 5 0.606 1.942 3.281 Vibration 6 0.608 1.935 3.143 Vibration 7 0.609 1.933 3.106 Vibration 8 0.621 1.895 2.582 Vibration 9 0.621 1.892 2.557 Vibration 10 0.634 1.851 2.211 Vibration 11 0.670 1.740 1.641 Vibration 12 0.680 1.711 1.535 Vibration 13 0.698 1.659 1.375 Vibration 14 0.777 1.443 0.917 Vibration 15 0.784 1.424 0.888 Vibration 16 0.817 1.341 0.769 Vibration 17 0.931 1.085 0.495 Vibration 18 0.937 1.075 0.486 Q Log10(Q) Ln(Q) Total Bot 0.249244D+16 15.396625 35.452039 Total V=0 0.101294D+21 20.005585 46.064562 Vib (Bot) 0.362116D+01 0.558847 1.286794 Vib (Bot) 1 0.113851D+02 1.056335 2.432301 Vib (Bot) 2 0.420474D+01 0.623739 1.436212 Vib (Bot) 3 0.282843D+01 0.451546 1.039722 Vib (Bot) 4 0.195442D+01 0.291018 0.670093 Vib (Bot) 5 0.187419D+01 0.272813 0.628175 Vib (Bot) 6 0.174160D+01 0.240948 0.554804 Vib (Bot) 7 0.170824D+01 0.232549 0.535464 Vib (Bot) 8 0.128654D+01 0.109422 0.251954 Vib (Bot) 9 0.126825D+01 0.103205 0.237639 Vib (Bot) 10 0.104347D+01 0.018480 0.042552 Vib (Bot) 11 0.736919D+00 -0.132580 -0.305277 Vib (Bot) 12 0.687194D+00 -0.162920 -0.375138 Vib (Bot) 13 0.615382D+00 -0.210855 -0.485512 Vib (Bot) 14 0.427778D+00 -0.368781 -0.849150 Vib (Bot) 15 0.416692D+00 -0.380185 -0.875407 Vib (Bot) 16 0.370716D+00 -0.430958 -0.992318 Vib (Bot) 17 0.266319D+00 -0.574598 -1.323061 Vib (Bot) 18 0.262827D+00 -0.580330 -1.336260 Vib (V=0) 0.147166D+06 5.167808 11.899317 Vib (V=0) 1 0.118960D+02 1.075402 2.476205 Vib (V=0) 2 0.473436D+01 0.675262 1.554847 Vib (V=0) 3 0.337229D+01 0.527924 1.215591 Vib (V=0) 4 0.251736D+01 0.400946 0.923212 Vib (V=0) 5 0.243974D+01 0.387343 0.891890 Vib (V=0) 6 0.231195D+01 0.363979 0.838092 Vib (V=0) 7 0.227991D+01 0.357918 0.824137 Vib (V=0) 8 0.188028D+01 0.274223 0.631421 Vib (V=0) 9 0.186325D+01 0.270272 0.622324 Vib (V=0) 10 0.165708D+01 0.219343 0.505056 Vib (V=0) 11 0.139053D+01 0.143181 0.329687 Vib (V=0) 12 0.134984D+01 0.130284 0.299990 Vib (V=0) 13 0.129290D+01 0.111566 0.256890 Vib (V=0) 14 0.115802D+01 0.063717 0.146714 Vib (V=0) 15 0.115087D+01 0.061026 0.140519 Vib (V=0) 16 0.112244D+01 0.050163 0.115504 Vib (V=0) 17 0.106650D+01 0.027962 0.064385 Vib (V=0) 18 0.106487D+01 0.027297 0.062853 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.265528D+07 6.424110 14.792059 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000085759 -0.000047815 0.000000000 2 13 0.000085759 0.000047815 0.000000000 3 35 -0.000036077 0.000023252 0.000000000 4 35 0.000036077 -0.000023252 0.000000000 5 17 -0.000012304 -0.000053884 0.000000000 6 17 0.000000000 0.000000000 -0.000048246 7 17 0.000012304 0.000053884 0.000000000 8 17 0.000000000 0.000000000 0.000048246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085759 RMS 0.000037490 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000055320 RMS 0.000020452 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 0.02950 0.03578 0.03742 0.03961 Eigenvalues --- 0.04869 0.05759 0.06603 0.07418 0.07555 Eigenvalues --- 0.08541 0.09061 0.09140 0.12493 0.13908 Eigenvalues --- 0.13942 0.17549 0.17638 Angle between quadratic step and forces= 24.78 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014106 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.76D-10 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29818 0.00004 0.00000 0.00032 0.00032 4.29850 R2 4.34358 -0.00003 0.00000 -0.00042 -0.00042 4.34316 R3 3.95642 0.00006 0.00000 0.00033 0.00033 3.95675 R4 4.34358 -0.00003 0.00000 -0.00042 -0.00042 4.34316 R5 4.29818 0.00004 0.00000 0.00032 0.00032 4.29850 R6 3.95642 0.00006 0.00000 0.00033 0.00033 3.95675 R7 4.34358 -0.00003 0.00000 -0.00042 -0.00042 4.34316 R8 4.34358 -0.00003 0.00000 -0.00042 -0.00042 4.34316 A1 1.92869 0.00000 0.00000 0.00008 0.00008 1.92877 A2 2.12087 -0.00001 0.00000 -0.00024 -0.00024 2.12063 A3 1.92869 0.00000 0.00000 0.00008 0.00008 1.92877 A4 1.91720 0.00000 0.00000 0.00007 0.00007 1.91727 A5 1.57367 0.00000 0.00000 0.00001 0.00001 1.57368 A6 1.91720 0.00000 0.00000 0.00007 0.00007 1.91727 A7 2.12087 -0.00001 0.00000 -0.00024 -0.00024 2.12063 A8 1.92869 0.00000 0.00000 0.00008 0.00008 1.92877 A9 1.92869 0.00000 0.00000 0.00008 0.00008 1.92877 A10 1.91720 0.00000 0.00000 0.00007 0.00007 1.91727 A11 1.91720 0.00000 0.00000 0.00007 0.00007 1.91727 A12 1.57367 0.00000 0.00000 0.00001 0.00001 1.57368 A13 1.56792 0.00000 0.00000 -0.00001 -0.00001 1.56792 A14 1.56792 0.00000 0.00000 -0.00001 -0.00001 1.56792 D1 -1.95527 0.00000 0.00000 -0.00010 -0.00010 -1.95538 D2 1.94120 0.00000 0.00000 0.00009 0.00009 1.94129 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 1.95527 0.00000 0.00000 0.00010 0.00010 1.95538 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -1.94120 0.00000 0.00000 -0.00009 -0.00009 -1.94129 D7 -1.95527 0.00000 0.00000 -0.00010 -0.00010 -1.95538 D8 1.94120 0.00000 0.00000 0.00009 0.00009 1.94129 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 1.95527 0.00000 0.00000 0.00010 0.00010 1.95538 D11 -1.94120 0.00000 0.00000 -0.00009 -0.00009 -1.94129 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000295 0.001800 YES RMS Displacement 0.000141 0.001200 YES Predicted change in Energy=-6.282015D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 2.2745 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2985 -DE/DX = 0.0 ! ! R3 R(1,7) 2.0936 -DE/DX = 0.0001 ! ! R4 R(1,8) 2.2985 -DE/DX = 0.0 ! ! R5 R(2,3) 2.2745 -DE/DX = 0.0 ! ! R6 R(2,5) 2.0936 -DE/DX = 0.0001 ! ! R7 R(2,6) 2.2985 -DE/DX = 0.0 ! ! R8 R(2,8) 2.2985 -DE/DX = 0.0 ! ! A1 A(4,1,6) 110.5057 -DE/DX = 0.0 ! ! A2 A(4,1,7) 121.5167 -DE/DX = 0.0 ! ! A3 A(4,1,8) 110.5057 -DE/DX = 0.0 ! ! A4 A(6,1,7) 109.8473 -DE/DX = 0.0 ! ! A5 A(6,1,8) 90.1647 -DE/DX = 0.0 ! ! A6 A(7,1,8) 109.8473 -DE/DX = 0.0 ! ! A7 A(3,2,5) 121.5167 -DE/DX = 0.0 ! ! A8 A(3,2,6) 110.5057 -DE/DX = 0.0 ! ! A9 A(3,2,8) 110.5057 -DE/DX = 0.0 ! ! A10 A(5,2,6) 109.8473 -DE/DX = 0.0 ! ! A11 A(5,2,8) 109.8473 -DE/DX = 0.0 ! ! A12 A(6,2,8) 90.1647 -DE/DX = 0.0 ! ! A13 A(1,6,2) 89.8353 -DE/DX = 0.0 ! ! A14 A(1,8,2) 89.8353 -DE/DX = 0.0 ! ! D1 D(4,1,6,2) -112.0289 -DE/DX = 0.0 ! ! D2 D(7,1,6,2) 111.2227 -DE/DX = 0.0 ! ! D3 D(8,1,6,2) 0.0 -DE/DX = 0.0 ! ! D4 D(4,1,8,2) 112.0289 -DE/DX = 0.0 ! ! D5 D(6,1,8,2) 0.0 -DE/DX = 0.0 ! ! D6 D(7,1,8,2) -111.2227 -DE/DX = 0.0 ! ! D7 D(3,2,6,1) -112.0289 -DE/DX = 0.0 ! ! D8 D(5,2,6,1) 111.2227 -DE/DX = 0.0 ! ! D9 D(8,2,6,1) 0.0 -DE/DX = 0.0 ! ! D10 D(3,2,8,1) 112.0289 -DE/DX = 0.0 ! ! D11 D(5,2,8,1) -111.2227 -DE/DX = 0.0 ! ! D12 D(6,2,8,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-021|Freq|RB3LYP|Gen|Al2Br2Cl4|JWY17|24- May-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/Chk Bas Freq||Trans Al2Cl4Br2||0,1|Al,1.50414681,0.60955218,0.|Al,-1.50414 681,-0.60955218,0.|Br,-3.29165951,0.79691284,0.|Br,3.29165951,-0.79691 284,0.|Cl,-1.74768842,-2.68898627,0.|Cl,0.,0.,1.62763479|Cl,1.74768842 ,2.68898627,0.|Cl,0.,0.,-1.62763479||Version=EM64W-G09RevD.01|State=1- AG|HF=-2352.4163009|RMSD=2.937e-009|RMSF=3.749e-005|ZeroPoint=0.010020 2|Thermal=0.0225674|Dipole=0.,0.,0.|DipoleDeriv=2.2519518,0.0765037,0. ,0.1231392,1.9124724,0.,0.,0.,1.3038684,2.2519518,0.0765037,0.,0.12313 92,1.9124724,0.,0.,0.,1.3038684,-0.7483676,0.2154459,0.,0.2963582,-0.5 209793,0.,0.,0.,-0.2892764,-0.7483676,0.2154459,0.,0.2963582,-0.520979 3,0.,0.,0.,-0.2892764,-0.4341629,-0.0573708,0.,-0.1476208,-0.9962563,0 .,0.,0.,-0.3119817,-1.0694214,-0.2345787,0.,-0.2718766,-0.3952368,0.,0 .,0.,-0.7026104,-0.4341629,-0.0573708,0.,-0.1476208,-0.9962563,0.,0.,0 .,-0.3119817,-1.0694214,-0.2345787,0.,-0.2718766,-0.3952368,0.,0.,0.,- 0.7026104|Polar=124.3399401,-7.2497458,112.0624353,0.,0.,78.1856768|PG =C02H [C2(Cl1.Cl1),SGH(Al2Br2Cl2)]|NImag=0||0.15913803,-0.02007581,0.2 3612689,0.,0.,0.07894853,-0.01909143,-0.00987602,0.,0.15913803,-0.0098 7602,0.00169900,0.,-0.02007581,0.23612689,0.,0.,0.03626672,0.,0.,0.078 94853,0.00301814,0.00173633,0.,-0.07872663,0.05705415,0.,0.08914376,-0 .00070487,-0.00153839,0.,0.05555213,-0.05437370,0.,-0.06251217,0.05745 445,0.,0.,-0.00398725,0.,0.,-0.00800160,0.,0.,0.00665863,-0.07872663,0 .05705415,0.,0.00301814,0.00173633,0.,-0.00079008,0.00019093,0.,0.0891 4376,0.05555213,-0.05437370,0.,-0.00070487,-0.00153839,0.,0.00019093,0 .00014689,0.,-0.06251217,0.05745445,0.,0.,-0.00800160,0.,0.,-0.0039872 5,0.,0.,0.00053425,0.,0.,0.00665863,0.00158631,0.00126324,0.,-0.012167 34,-0.01623267,0.,0.00061052,0.00508528,0.,-0.00039834,-0.00005481,0., 0.01313157,0.00387077,0.00002265,0.,-0.01504414,-0.15790121,0.,0.00153 117,-0.00562337,0.,-0.00098359,0.00073053,0.,0.01999056,0.17130984,0., 0.,-0.00460146,0.,0.,-0.00911249,0.,0.,0.00251067,0.,0.,0.00047710,0., 0.,0.00800782,-0.02687855,-0.00693461,0.01323805,-0.02687855,-0.006934 61,-0.01323805,-0.00642869,0.00122176,-0.00542664,-0.00642869,0.001221 76,0.00542664,-0.00129113,-0.00437249,-0.00390418,0.06199989,-0.006861 03,-0.01201762,0.00524981,-0.00686103,-0.01201762,-0.00524981,0.001491 60,0.00160179,0.00056910,0.00149160,0.00160179,-0.00056910,-0.00471591 ,-0.00400877,-0.00470371,0.01883531,0.02444181,0.02258672,0.00917895,- 0.04475623,-0.02258672,-0.00917895,-0.04475623,-0.00208399,-0.00020000 ,0.00090410,0.00208399,0.00020000,0.00090410,-0.00191159,-0.00159509,0 .00101649,0.,0.,0.10625478,-0.01216734,-0.01623267,0.,0.00158631,0.001 26324,0.,-0.00039834,-0.00005481,0.,0.00061052,0.00508528,0.,-0.000180 45,-0.00061979,0.,-0.00129113,-0.00471591,0.00191159,0.01313157,-0.015 04414,-0.15790121,0.,0.00387077,0.00002265,0.,-0.00098359,0.00073053,0 .,0.00153117,-0.00562337,0.,-0.00061979,-0.00052091,0.,-0.00437249,-0. 00400877,0.00159509,0.01999056,0.17130984,0.,0.,-0.00911249,0.,0.,-0.0 0460146,0.,0.,0.00047710,0.,0.,0.00251067,0.,0.,0.00068538,0.00390418, 0.00470371,0.00101649,0.,0.,0.00800782,-0.02687855,-0.00693461,-0.0132 3805,-0.02687855,-0.00693461,0.01323805,-0.00642869,0.00122176,0.00542 664,-0.00642869,0.00122176,-0.00542664,-0.00129113,-0.00437249,0.00390 418,0.00719685,0.00133537,0.,-0.00129113,-0.00437249,-0.00390418,0.061 99989,-0.00686103,-0.01201762,-0.00524981,-0.00686103,-0.01201762,0.00 524981,0.00149160,0.00160179,-0.00056910,0.00149160,0.00160179,0.00056 910,-0.00471591,-0.00400877,0.00470370,0.00133537,0.00440739,0.,-0.004 71591,-0.00400877,-0.00470370,0.01883531,0.02444181,-0.02258672,-0.009 17895,-0.04475623,0.02258672,0.00917895,-0.04475623,0.00208399,0.00020 000,0.00090410,-0.00208399,-0.00020000,0.00090410,0.00191159,0.0015950 9,0.00101649,0.,0.,-0.02058350,-0.00191159,-0.00159509,0.00101649,0.,0 .,0.10625478||0.00008576,0.00004781,0.,-0.00008576,-0.00004781,0.,0.00 003608,-0.00002325,0.,-0.00003608,0.00002325,0.,0.00001230,0.00005388, 0.,0.,0.,0.00004825,-0.00001230,-0.00005388,0.,0.,0.,-0.00004825|||@ "IF I COULD JUST GET IT ON PAPER" LIFE AND INK, THEY RUN OUT AT THE SAME TIME, OR SO SAID MY OLD FRIEND THE SQUID. -- JIMMY BUFFETT, 1981 Job cpu time: 0 days 0 hours 0 minutes 58.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri May 24 15:16:23 2019.