Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10047626/Gau-11284.inp" -scrdir="/home/scan-user-1/run/10047626/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 11285. 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: ES64L-G09RevD.01 24-Apr-2013 18-May-2018 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.1697605.cx1/rwf -------------------------------------------------------------------- # opt b3lyp/gen pop=(nbo,full) geom=connectivity gfinput pseudo=read -------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -1.5044 0.60899 0. Cl 0. -0.00001 1.62758 Cl 0. -0.00001 -1.62758 Br -3.29253 -0.79703 0. Cl -1.74905 2.68846 0. Al 1.5044 -0.60899 0. Cl 1.74907 -2.68847 0. Br 3.29252 0.79704 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2985 estimate D2E/DX2 ! ! R2 R(1,3) 2.2985 estimate D2E/DX2 ! ! R3 R(1,4) 2.2747 estimate D2E/DX2 ! ! R4 R(1,5) 2.0938 estimate D2E/DX2 ! ! R5 R(2,6) 2.2985 estimate D2E/DX2 ! ! R6 R(3,6) 2.2985 estimate D2E/DX2 ! ! R7 R(6,7) 2.0938 estimate D2E/DX2 ! ! R8 R(6,8) 2.2747 estimate D2E/DX2 ! ! A1 A(2,1,3) 90.1619 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.5325 estimate D2E/DX2 ! ! A3 A(2,1,5) 109.8536 estimate D2E/DX2 ! ! A4 A(3,1,4) 110.5323 estimate D2E/DX2 ! ! A5 A(3,1,5) 109.8532 estimate D2E/DX2 ! ! A6 A(4,1,5) 121.4682 estimate D2E/DX2 ! ! A7 A(1,2,6) 89.8382 estimate D2E/DX2 ! ! A8 A(1,3,6) 89.8381 estimate D2E/DX2 ! ! A9 A(2,6,3) 90.1618 estimate D2E/DX2 ! ! A10 A(2,6,7) 109.8533 estimate D2E/DX2 ! ! A11 A(2,6,8) 110.5322 estimate D2E/DX2 ! ! A12 A(3,6,7) 109.8535 estimate D2E/DX2 ! ! A13 A(3,6,8) 110.5325 estimate D2E/DX2 ! ! A14 A(7,6,8) 121.4683 estimate D2E/DX2 ! ! D1 D(3,1,2,6) 0.0003 estimate D2E/DX2 ! ! D2 D(4,1,2,6) 112.0609 estimate D2E/DX2 ! ! D3 D(5,1,2,6) -111.2286 estimate D2E/DX2 ! ! D4 D(2,1,3,6) -0.0003 estimate D2E/DX2 ! ! D5 D(4,1,3,6) -112.0611 estimate D2E/DX2 ! ! D6 D(5,1,3,6) 111.2289 estimate D2E/DX2 ! ! D7 D(1,2,6,3) -0.0003 estimate D2E/DX2 ! ! D8 D(1,2,6,7) -111.2294 estimate D2E/DX2 ! ! D9 D(1,2,6,8) 112.0605 estimate D2E/DX2 ! ! D10 D(1,3,6,2) 0.0003 estimate D2E/DX2 ! ! D11 D(1,3,6,7) 111.2292 estimate D2E/DX2 ! ! D12 D(1,3,6,8) -112.0603 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 -1.504399 0.608987 0.000004 2 17 0 -0.000003 -0.000008 1.627578 3 17 0 -0.000001 -0.000008 -1.627579 4 35 0 -3.292525 -0.797029 0.000000 5 17 0 -1.749050 2.688462 -0.000002 6 13 0 1.504400 -0.608993 -0.000004 7 17 0 1.749066 -2.688466 0.000001 8 35 0 3.292518 0.797041 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 2.298495 0.000000 3 Cl 2.298503 3.255157 0.000000 4 Br 2.274703 3.758318 3.758320 0.000000 5 Cl 2.093817 3.596672 3.596672 3.811950 0.000000 6 Al 3.245974 2.298503 2.298496 4.800609 4.632294 7 Cl 4.632303 3.596673 3.596673 5.384717 6.414684 8 Br 4.800602 3.758323 3.758322 6.775238 5.384690 6 7 8 6 Al 0.000000 7 Cl 2.093817 0.000000 8 Br 2.274708 3.811955 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.504399 -0.608987 -0.000004 2 17 0 -0.000003 0.000008 -1.627578 3 17 0 -0.000001 0.000008 1.627579 4 35 0 -3.292525 0.797029 0.000000 5 17 0 -1.749050 -2.688462 0.000002 6 13 0 1.504400 0.608993 0.000004 7 17 0 1.749066 2.688466 -0.000001 8 35 0 3.292518 -0.797041 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6238173 0.2262909 0.1890735 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 17 No pseudopotential on this center. 3 17 No pseudopotential on this center. 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 13 No pseudopotential on this center. 7 17 No pseudopotential on this center. 8 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.2518010000D+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 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 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 0.1398310000D+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 **** 7 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 8 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.8561463734 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.62D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. 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) = -2352.41629844 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0097 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. 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0.00000 -0.00475 109 4PX 0.00024 0.01345 0.00183 0.00000 0.00249 110 4PY 0.05664 0.00138 0.04811 0.00000 -0.00065 111 4PZ 0.00000 0.00000 0.00000 0.01838 0.00000 112 5D 0 0.00049 0.00001 0.00046 0.00000 0.00000 113 5D+1 0.00000 0.00000 0.00000 0.00001 0.00000 114 5D-1 0.00000 0.00000 0.00000 0.00050 0.00000 115 5D+2 0.00138 0.00009 0.00128 0.00000 -0.00003 116 5D-2 0.00005 0.00047 0.00016 0.00000 0.00002 117 8 Br 1S -0.00066 0.00153 0.00090 0.00000 -0.00204 118 2S -0.01064 0.00157 0.00049 0.00000 -0.00855 119 3PX 0.02600 0.01866 0.03146 0.00000 0.00264 120 3PY 0.01821 0.02915 0.00355 0.00000 -0.00619 121 3PZ 0.00000 0.00000 0.00000 0.00769 0.00000 122 4PX 0.04867 0.01681 0.04481 0.00000 0.00788 123 4PY 0.03473 0.04050 0.00076 0.00000 -0.01441 124 4PZ 0.00000 0.00000 0.00000 0.02074 0.00000 91 92 93 94 95 91 4PX 0.04336 92 4PY 0.00000 0.02292 93 4PZ 0.00000 0.00000 0.02012 94 5D 0 0.00000 0.00000 0.00000 0.00891 95 5D+1 0.00000 0.00000 0.00000 0.00000 0.01533 96 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 97 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 98 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 99 7 Cl 1S 0.00001 -0.00011 0.00000 0.00000 0.00000 100 2S -0.00010 0.00244 0.00000 -0.00018 0.00000 101 2PX -0.00038 0.00001 0.00000 -0.00001 0.00000 102 2PY -0.00001 0.00012 0.00000 -0.00026 0.00000 103 2PZ 0.00000 0.00000 -0.00024 0.00000 0.00000 104 3S 0.00006 -0.00742 0.00000 0.00181 0.00000 105 3PX 0.01799 -0.00042 0.00000 0.00016 0.00000 106 3PY 0.00030 -0.00309 0.00000 0.00528 0.00000 107 3PZ 0.00000 0.00000 0.01043 0.00000 0.00018 108 4S -0.00023 -0.00710 0.00000 0.00020 0.00000 109 4PX 0.02760 -0.00033 0.00000 0.00004 0.00000 110 4PY 0.00034 -0.00183 0.00000 0.00104 0.00000 111 4PZ 0.00000 0.00000 0.01600 0.00000 0.00016 112 5D 0 0.00000 0.00000 0.00000 0.00008 0.00000 113 5D+1 0.00000 0.00000 0.00000 0.00000 0.00001 114 5D-1 0.00000 0.00000 0.00011 0.00000 0.00000 115 5D+2 0.00001 0.00001 0.00000 0.00014 0.00000 116 5D-2 0.00018 0.00000 0.00000 0.00000 0.00000 117 8 Br 1S 0.00076 -0.00077 0.00000 0.00032 0.00000 118 2S 0.00291 -0.00273 0.00000 0.00095 0.00000 119 3PX -0.00142 0.00258 0.00000 0.00267 0.00000 120 3PY 0.00599 0.00378 0.00000 0.00131 0.00000 121 3PZ 0.00000 0.00000 0.01005 0.00000 0.00328 122 4PX 0.00255 0.00683 0.00000 0.00139 0.00000 123 4PY 0.01264 0.01354 0.00000 0.00060 0.00000 124 4PZ 0.00000 0.00000 0.02626 0.00000 0.00678 96 97 98 99 100 96 5D-1 0.01221 97 5D+2 0.00000 0.01970 98 5D-2 0.00000 0.00000 0.02171 99 7 Cl 1S 0.00000 0.00002 0.00000 2.16355 100 2S 0.00000 -0.00063 -0.00004 -0.16755 2.40727 101 2PX 0.00000 -0.00005 -0.00020 0.00000 0.00000 102 2PY 0.00000 -0.00090 -0.00008 0.00000 0.00000 103 2PZ -0.00022 0.00000 0.00000 0.00000 0.00000 104 3S 0.00000 0.00628 0.00041 0.00105 -0.16597 105 3PX 0.00000 0.00140 0.00873 0.00000 0.00000 106 3PY 0.00000 0.01855 0.00200 0.00000 0.00000 107 3PZ 0.00946 0.00000 0.00000 0.00000 0.00000 108 4S 0.00000 0.00127 0.00014 0.00273 -0.07809 109 4PX 0.00000 0.00076 0.00949 0.00000 0.00000 110 4PY 0.00000 0.00366 0.00073 0.00000 0.00000 111 4PZ 0.01049 0.00000 0.00000 0.00000 0.00000 112 5D 0 0.00000 0.00012 0.00000 0.00000 0.00000 113 5D+1 0.00001 0.00000 0.00000 0.00000 0.00000 114 5D-1 0.00030 0.00000 0.00000 0.00000 0.00000 115 5D+2 0.00000 0.00042 0.00008 0.00000 0.00000 116 5D-2 0.00000 0.00010 0.00021 0.00000 0.00000 117 8 Br 1S 0.00000 0.00007 0.00112 0.00000 0.00000 118 2S 0.00000 0.00024 0.00367 0.00000 0.00000 119 3PX 0.00000 0.00030 0.01127 0.00000 0.00000 120 3PY 0.00000 0.00558 0.00416 0.00000 0.00000 121 3PZ 0.00185 0.00000 0.00000 0.00000 0.00000 122 4PX 0.00000 0.00205 0.00676 0.00000 0.00000 123 4PY 0.00000 0.00851 0.00144 0.00000 0.00001 124 4PZ 0.00407 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 2PX 2.11868 102 2PY 0.00000 2.09584 103 2PZ 0.00000 0.00000 2.11783 104 3S 0.00000 0.00000 0.00000 1.15285 105 3PX -0.11018 0.00000 0.00000 0.00000 1.01692 106 3PY 0.00000 -0.08968 0.00000 0.00000 0.00000 107 3PZ 0.00000 0.00000 -0.10920 0.00000 0.00000 108 4S 0.00000 0.00000 0.00000 0.40529 0.00000 109 4PX -0.01600 0.00000 0.00000 0.00000 0.32451 110 4PY 0.00000 -0.00985 0.00000 0.00000 0.00000 111 4PZ 0.00000 0.00000 -0.01622 0.00000 0.00000 112 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 113 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 114 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 115 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 116 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 117 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2S 0.00000 0.00000 0.00000 0.00001 -0.00004 119 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 121 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4PX 0.00000 0.00000 0.00000 -0.00001 0.00001 123 4PY 0.00001 0.00002 0.00000 -0.00027 -0.00064 124 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 3PY 0.84547 107 3PZ 0.00000 1.00517 108 4S 0.00000 0.00000 0.24045 109 4PX 0.00000 0.00000 0.00000 0.26825 110 4PY 0.19053 0.00000 0.00000 0.00000 0.11399 111 4PZ 0.00000 0.33241 0.00000 0.00000 0.00000 112 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 113 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 114 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 115 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 116 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 117 8 Br 1S 0.00000 0.00000 0.00001 -0.00002 -0.00001 118 2S -0.00005 0.00000 0.00016 -0.00049 -0.00018 119 3PX 0.00000 0.00000 0.00010 0.00001 -0.00006 120 3PY -0.00002 0.00000 -0.00026 -0.00045 -0.00101 121 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4PX -0.00028 0.00000 0.00090 0.00005 -0.00009 123 4PY -0.00166 0.00000 -0.00228 -0.00344 -0.00586 124 4PZ 0.00000 -0.00013 0.00000 0.00000 0.00000 111 112 113 114 115 111 4PZ 0.28445 112 5D 0 0.00000 0.00062 113 5D+1 0.00000 0.00000 0.00004 114 5D-1 0.00000 0.00000 0.00000 0.00116 115 5D+2 0.00000 0.00000 0.00000 0.00000 0.00184 116 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 117 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2S 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 121 3PZ -0.00010 0.00000 0.00000 0.00000 0.00000 122 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 123 4PY 0.00000 0.00001 0.00000 0.00000 0.00000 124 4PZ -0.00132 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 5D-2 0.00120 117 8 Br 1S 0.00000 0.16371 118 2S 0.00000 0.31594 1.17567 119 3PX 0.00000 0.00000 0.00000 0.51258 120 3PY 0.00000 0.00000 0.00000 0.00000 0.54529 121 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4PX 0.00000 0.00000 0.00000 0.27837 0.00000 123 4PY 0.00002 0.00000 0.00000 0.00000 0.31269 124 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 121 3PZ 0.57945 122 4PX 0.00000 0.33286 123 4PY 0.00000 0.00000 0.39475 124 4PZ 0.36697 0.00000 0.00000 0.50414 Gross orbital populations: 1 1 1 Al 1S 1.99969 2 2S 1.99530 3 2PX 1.98734 4 2PY 1.98828 5 2PZ 1.98714 6 3S 0.83723 7 3PX 0.44313 8 3PY 0.50328 9 3PZ 0.33146 10 4S -0.06841 11 4PX 0.07092 12 4PY 0.02799 13 4PZ 0.06871 14 5D 0 0.04074 15 5D+1 0.07159 16 5D-1 0.05282 17 5D+2 0.08303 18 5D-2 0.08666 19 2 Cl 1S 1.99964 20 2S 1.99720 21 2PX 1.99029 22 2PY 1.99166 23 2PZ 1.99077 24 3S 1.41453 25 3PX 1.18672 26 3PY 1.28866 27 3PZ 1.20437 28 4S 0.52869 29 4PX 0.47490 30 4PY 0.59809 31 4PZ 0.48011 32 5D 0 0.00321 33 5D+1 0.00640 34 5D-1 0.00241 35 5D+2 0.00090 36 5D-2 0.00082 37 3 Cl 1S 1.99964 38 2S 1.99720 39 2PX 1.99029 40 2PY 1.99166 41 2PZ 1.99077 42 3S 1.41453 43 3PX 1.18672 44 3PY 1.28866 45 3PZ 1.20437 46 4S 0.52869 47 4PX 0.47490 48 4PY 0.59809 49 4PZ 0.48011 50 5D 0 0.00321 51 5D+1 0.00640 52 5D-1 0.00241 53 5D+2 0.00090 54 5D-2 0.00082 55 4 Br 1S 0.48107 56 2S 1.47918 57 3PX 0.87991 58 3PY 0.92131 59 3PZ 0.96788 60 4PX 0.71447 61 4PY 0.78836 62 4PZ 0.91756 63 5 Cl 1S 1.99965 64 2S 1.99704 65 2PX 1.99156 66 2PY 1.98994 67 2PZ 1.99163 68 3S 1.40946 69 3PX 1.26789 70 3PY 1.11648 71 3PZ 1.25880 72 4S 0.52492 73 4PX 0.61303 74 4PY 0.37706 75 4PZ 0.63513 76 5D 0 0.00176 77 5D+1 0.00008 78 5D-1 0.00207 79 5D+2 0.00513 80 5D-2 0.00236 81 6 Al 1S 1.99969 82 2S 1.99530 83 2PX 1.98734 84 2PY 1.98828 85 2PZ 1.98714 86 3S 0.83723 87 3PX 0.44313 88 3PY 0.50328 89 3PZ 0.33146 90 4S -0.06841 91 4PX 0.07092 92 4PY 0.02799 93 4PZ 0.06871 94 5D 0 0.04074 95 5D+1 0.07159 96 5D-1 0.05282 97 5D+2 0.08303 98 5D-2 0.08666 99 7 Cl 1S 1.99965 100 2S 1.99704 101 2PX 1.99156 102 2PY 1.98994 103 2PZ 1.99163 104 3S 1.40946 105 3PX 1.26789 106 3PY 1.11648 107 3PZ 1.25880 108 4S 0.52492 109 4PX 0.61303 110 4PY 0.37706 111 4PZ 0.63513 112 5D 0 0.00176 113 5D+1 0.00008 114 5D-1 0.00207 115 5D+2 0.00513 116 5D-2 0.00236 117 8 Br 1S 0.48107 118 2S 1.47918 119 3PX 0.87991 120 3PY 0.92131 121 3PZ 0.96788 122 4PX 0.71447 123 4PY 0.78836 124 4PZ 0.91756 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.290882 0.199080 0.199077 0.448342 0.419815 -0.043969 2 Cl 0.199080 16.884149 -0.049994 -0.017982 -0.018493 0.199077 3 Cl 0.199077 -0.049994 16.884150 -0.017982 -0.018493 0.199080 4 Br 0.448342 -0.017982 -0.017982 6.756387 -0.017348 -0.001676 5 Cl 0.419815 -0.018493 -0.018493 -0.017348 16.823152 -0.004643 6 Al -0.043969 0.199077 0.199080 -0.001676 -0.004643 11.290882 7 Cl -0.004643 -0.018493 -0.018493 0.000001 -0.000003 0.419815 8 Br -0.001676 -0.017982 -0.017982 -0.000003 0.000001 0.448340 7 8 1 Al -0.004643 -0.001676 2 Cl -0.018493 -0.017982 3 Cl -0.018493 -0.017982 4 Br 0.000001 -0.000003 5 Cl -0.000003 0.000001 6 Al 0.419815 0.448340 7 Cl 16.823152 -0.017348 8 Br -0.017348 6.756391 Mulliken charges: 1 1 Al 0.493092 2 Cl -0.159364 3 Cl -0.159365 4 Br -0.149739 5 Cl -0.183990 6 Al 0.493095 7 Cl -0.183989 8 Br -0.149741 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.493092 2 Cl -0.159364 3 Cl -0.159365 4 Br -0.149739 5 Cl -0.183990 6 Al 0.493095 7 Cl -0.183989 8 Br -0.149741 Electronic spatial extent (au): = 2637.6124 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.9680 YY= -114.5741 ZZ= -102.9105 XY= -0.3482 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4838 YY= -3.0899 ZZ= 8.5737 XY= -0.3482 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0005 YYY= -0.0004 ZZZ= 0.0000 XYY= -0.0001 XXY= -0.0001 XXZ= 0.0000 XZZ= -0.0001 YZZ= -0.0001 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3053.4189 YYYY= -1433.8119 ZZZZ= -521.5465 XXXY= -194.2836 XXXZ= -0.0001 YYYX= -216.2661 YYYZ= 0.0000 ZZZX= -0.0001 ZZZY= 0.0001 XXYY= -743.7727 XXZZ= -569.2454 YYZZ= -325.7478 XXYZ= 0.0002 YYXZ= -0.0001 ZZXY= -54.2412 N-N= 8.238561463734D+02 E-N=-7.231138681768D+03 KE= 2.329922883677D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.591845 137.057723 2 O -101.591824 137.060767 3 O -101.537222 137.060071 4 O -101.537215 137.061018 5 O -56.163512 79.221816 6 O -56.163494 79.224138 7 O -9.527563 21.697836 8 O -9.527506 21.705354 9 O -9.470988 21.704216 10 O -9.470968 21.706701 11 O -7.285536 20.529879 12 O -7.285521 20.532913 13 O -7.284656 20.537385 14 O -7.284648 20.540029 15 O -7.281226 20.542531 16 O -7.281195 20.547707 17 O -7.230606 20.535283 18 O -7.230604 20.535497 19 O -7.225943 20.546428 20 O -7.225940 20.546830 21 O -7.225729 20.544104 22 O -7.225721 20.545563 23 O -4.251342 10.834702 24 O -4.251326 10.838080 25 O -2.805329 9.814158 26 O -2.805328 9.814085 27 O -2.804541 9.805547 28 O -2.804508 9.805818 29 O -2.802831 9.804103 30 O -2.802821 9.805597 31 O -0.910611 2.878775 32 O -0.887736 3.150142 33 O -0.837278 3.022743 34 O -0.835540 3.070258 35 O -0.780309 0.524492 36 O -0.779302 0.532364 37 O -0.511188 1.853916 38 O -0.508426 2.053639 39 O -0.463886 2.082119 40 O -0.433473 1.941689 41 O -0.429979 1.975914 42 O -0.412349 2.468606 43 O -0.408933 2.055992 44 O -0.401389 2.255201 45 O -0.388595 1.284529 46 O -0.371797 1.568733 47 O -0.356639 2.125202 48 O -0.352717 1.983067 49 O -0.349321 2.055782 50 O -0.348247 2.295354 51 O -0.325841 0.731681 52 O -0.320540 0.794559 53 O -0.320361 0.850383 54 O -0.318452 0.900426 55 V -0.063925 1.935902 56 V -0.047789 2.318597 57 V -0.032097 1.323886 58 V 0.014098 1.011467 59 V 0.019677 1.487844 60 V 0.028009 1.485052 61 V 0.030279 1.265194 62 V 0.050509 1.090857 63 V 0.084264 1.049013 64 V 0.115443 1.119986 65 V 0.132413 1.262854 66 V 0.146174 1.226973 67 V 0.151823 1.472909 68 V 0.169561 1.452102 69 V 0.183234 1.454943 70 V 0.196189 0.994965 71 V 0.279088 1.480367 72 V 0.329439 1.758208 73 V 0.330135 2.238181 74 V 0.332470 1.668464 75 V 0.336784 1.487618 76 V 0.351971 1.518457 77 V 0.372592 1.272033 78 V 0.374269 1.341154 79 V 0.378308 2.008726 80 V 0.412358 2.011260 81 V 0.433709 1.718574 82 V 0.441411 1.612135 83 V 0.474245 2.241347 84 V 0.478781 2.156037 85 V 0.493668 2.500892 86 V 0.525242 1.691407 87 V 0.532587 2.206398 88 V 0.533105 2.741826 89 V 0.535846 1.853673 90 V 0.543447 2.417671 91 V 0.552091 2.534938 92 V 0.553689 2.900108 93 V 0.588577 1.641274 94 V 0.617944 2.013413 95 V 0.619402 2.105870 96 V 0.634672 3.027609 97 V 0.639478 2.273898 98 V 0.645676 2.178655 99 V 0.646798 1.886938 100 V 0.670306 3.288810 101 V 0.688773 2.779859 102 V 0.743136 2.606101 103 V 0.798337 2.667650 104 V 0.805401 2.650447 105 V 0.818496 2.694440 106 V 0.844559 2.685794 107 V 0.846821 2.638072 108 V 0.848031 2.657075 109 V 0.854988 2.642642 110 V 0.856529 2.640584 111 V 0.867320 2.667323 112 V 0.898028 2.660120 113 V 0.950930 2.669308 114 V 0.954628 2.688921 115 V 0.968868 2.734157 116 V 0.979866 2.694538 117 V 1.051497 3.076145 118 V 1.065486 3.292004 119 V 1.091829 2.864022 120 V 1.144418 2.930827 121 V 1.255198 3.174334 122 V 1.258395 3.167967 123 V 19.297275 4.376284 124 V 19.409601 4.380281 Total kinetic energy from orbitals= 2.329922883677D+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: Title Card Required Storage needed: 46708 in NPA, 61958 in NBO ( 917503600 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Al 1 S Cor( 1S) 2.00000 -55.60933 2 Al 1 S Cor( 2S) 1.99944 -4.77035 3 Al 1 S Val( 3S) 0.63391 -0.22840 4 Al 1 S Ryd( 4S) 0.00112 0.18497 5 Al 1 px Cor( 2p) 1.99993 -2.80157 6 Al 1 px Val( 3p) 0.33530 -0.02358 7 Al 1 px Ryd( 4p) 0.00697 0.20405 8 Al 1 py Cor( 2p) 1.99995 -2.79923 9 Al 1 py Val( 3p) 0.34194 -0.02041 10 Al 1 py Ryd( 4p) 0.00828 0.20705 11 Al 1 pz Cor( 2p) 1.99992 -2.80338 12 Al 1 pz Val( 3p) 0.29868 -0.06809 13 Al 1 pz Ryd( 4p) 0.00415 0.14225 14 Al 1 dxy Ryd( 3d) 0.01549 0.48054 15 Al 1 dxz Ryd( 3d) 0.01047 0.48613 16 Al 1 dyz Ryd( 3d) 0.00893 0.42102 17 Al 1 dx2y2 Ryd( 3d) 0.01399 0.49904 18 Al 1 dz2 Ryd( 3d) 0.00509 0.46661 19 Cl 2 S Cor( 1S) 2.00000 -100.72215 20 Cl 2 S Cor( 2S) 1.99979 -10.05708 21 Cl 2 S Val( 3S) 1.86637 -1.13329 22 Cl 2 S Ryd( 4S) 0.00066 0.70248 23 Cl 2 px Cor( 2p) 1.99994 -7.28005 24 Cl 2 px Val( 3p) 1.78948 -0.41275 25 Cl 2 px Ryd( 4p) 0.00015 0.62431 26 Cl 2 py Cor( 2p) 1.99998 -7.27718 27 Cl 2 py Val( 3p) 1.92639 -0.39959 28 Cl 2 py Ryd( 4p) 0.00013 0.52806 29 Cl 2 pz Cor( 2p) 1.99997 -7.27990 30 Cl 2 pz Val( 3p) 1.84075 -0.42389 31 Cl 2 pz Ryd( 4p) 0.00024 0.52245 32 Cl 2 dxy Ryd( 3d) 0.00036 0.83419 33 Cl 2 dxz Ryd( 3d) 0.00315 0.93966 34 Cl 2 dyz Ryd( 3d) 0.00151 0.83018 35 Cl 2 dx2y2 Ryd( 3d) 0.00040 0.83587 36 Cl 2 dz2 Ryd( 3d) 0.00193 0.83359 37 Cl 3 S Cor( 1S) 2.00000 -100.72215 38 Cl 3 S Cor( 2S) 1.99979 -10.05708 39 Cl 3 S Val( 3S) 1.86637 -1.13329 40 Cl 3 S Ryd( 4S) 0.00066 0.70248 41 Cl 3 px Cor( 2p) 1.99994 -7.28005 42 Cl 3 px Val( 3p) 1.78948 -0.41275 43 Cl 3 px Ryd( 4p) 0.00015 0.62431 44 Cl 3 py Cor( 2p) 1.99998 -7.27718 45 Cl 3 py Val( 3p) 1.92639 -0.39959 46 Cl 3 py Ryd( 4p) 0.00013 0.52806 47 Cl 3 pz Cor( 2p) 1.99997 -7.27990 48 Cl 3 pz Val( 3p) 1.84075 -0.42389 49 Cl 3 pz Ryd( 4p) 0.00024 0.52245 50 Cl 3 dxy Ryd( 3d) 0.00036 0.83419 51 Cl 3 dxz Ryd( 3d) 0.00315 0.93966 52 Cl 3 dyz Ryd( 3d) 0.00151 0.83018 53 Cl 3 dx2y2 Ryd( 3d) 0.00040 0.83587 54 Cl 3 dz2 Ryd( 3d) 0.00193 0.83359 55 Br 4 S Val( 4S) 1.89091 -0.71013 56 Br 4 S Ryd( 5S) 0.00002 19.04851 57 Br 4 px Val( 4p) 1.75782 -0.32307 58 Br 4 px Ryd( 5p) 0.00066 0.60300 59 Br 4 py Val( 4p) 1.82775 -0.31836 60 Br 4 py Ryd( 5p) 0.00057 0.57336 61 Br 4 pz Val( 4p) 1.91942 -0.31196 62 Br 4 pz Ryd( 5p) 0.00023 0.55460 63 Cl 5 S Cor( 1S) 2.00000 -100.87463 64 Cl 5 S Cor( 2S) 1.99977 -9.78046 65 Cl 5 S Val( 3S) 1.88589 -1.09764 66 Cl 5 S Ryd( 4S) 0.00018 0.68556 67 Cl 5 px Cor( 2p) 1.99998 -7.22190 68 Cl 5 px Val( 3p) 1.92717 -0.34162 69 Cl 5 px Ryd( 4p) 0.00030 0.56032 70 Cl 5 py Cor( 2p) 1.99994 -7.22622 71 Cl 5 py Val( 3p) 1.74404 -0.37619 72 Cl 5 py Ryd( 4p) 0.00127 0.48546 73 Cl 5 pz Cor( 2p) 1.99999 -7.22207 74 Cl 5 pz Val( 3p) 1.92294 -0.34330 75 Cl 5 pz Ryd( 4p) 0.00035 0.50878 76 Cl 5 dxy Ryd( 3d) 0.00141 0.89587 77 Cl 5 dxz Ryd( 3d) 0.00003 0.85192 78 Cl 5 dyz Ryd( 3d) 0.00127 0.88599 79 Cl 5 dx2y2 Ryd( 3d) 0.00248 1.00799 80 Cl 5 dz2 Ryd( 3d) 0.00084 0.90600 81 Al 6 S Cor( 1S) 2.00000 -55.60933 82 Al 6 S Cor( 2S) 1.99944 -4.77035 83 Al 6 S Val( 3S) 0.63391 -0.22840 84 Al 6 S Ryd( 4S) 0.00112 0.18497 85 Al 6 px Cor( 2p) 1.99993 -2.80157 86 Al 6 px Val( 3p) 0.33530 -0.02358 87 Al 6 px Ryd( 4p) 0.00697 0.20405 88 Al 6 py Cor( 2p) 1.99995 -2.79923 89 Al 6 py Val( 3p) 0.34194 -0.02041 90 Al 6 py Ryd( 4p) 0.00828 0.20705 91 Al 6 pz Cor( 2p) 1.99992 -2.80338 92 Al 6 pz Val( 3p) 0.29868 -0.06809 93 Al 6 pz Ryd( 4p) 0.00415 0.14225 94 Al 6 dxy Ryd( 3d) 0.01549 0.48054 95 Al 6 dxz Ryd( 3d) 0.01047 0.48613 96 Al 6 dyz Ryd( 3d) 0.00893 0.42102 97 Al 6 dx2y2 Ryd( 3d) 0.01399 0.49904 98 Al 6 dz2 Ryd( 3d) 0.00509 0.46661 99 Cl 7 S Cor( 1S) 2.00000 -100.87463 100 Cl 7 S Cor( 2S) 1.99977 -9.78046 101 Cl 7 S Val( 3S) 1.88589 -1.09764 102 Cl 7 S Ryd( 4S) 0.00018 0.68556 103 Cl 7 px Cor( 2p) 1.99998 -7.22190 104 Cl 7 px Val( 3p) 1.92717 -0.34163 105 Cl 7 px Ryd( 4p) 0.00030 0.56032 106 Cl 7 py Cor( 2p) 1.99994 -7.22622 107 Cl 7 py Val( 3p) 1.74404 -0.37619 108 Cl 7 py Ryd( 4p) 0.00127 0.48546 109 Cl 7 pz Cor( 2p) 1.99999 -7.22207 110 Cl 7 pz Val( 3p) 1.92294 -0.34331 111 Cl 7 pz Ryd( 4p) 0.00035 0.50878 112 Cl 7 dxy Ryd( 3d) 0.00141 0.89587 113 Cl 7 dxz Ryd( 3d) 0.00003 0.85192 114 Cl 7 dyz Ryd( 3d) 0.00127 0.88599 115 Cl 7 dx2y2 Ryd( 3d) 0.00248 1.00799 116 Cl 7 dz2 Ryd( 3d) 0.00084 0.90600 117 Br 8 S Val( 4S) 1.89091 -0.71013 118 Br 8 S Ryd( 5S) 0.00002 19.04850 119 Br 8 px Val( 4p) 1.75782 -0.32307 120 Br 8 px Ryd( 5p) 0.00066 0.60300 121 Br 8 py Val( 4p) 1.82775 -0.31836 122 Br 8 py Ryd( 5p) 0.00057 0.57336 123 Br 8 pz Val( 4p) 1.91942 -0.31196 124 Br 8 pz Ryd( 5p) 0.00023 0.55460 [ 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 1.31644 9.99924 1.60983 0.07449 11.68356 Cl 2 -0.43121 9.99969 7.42299 0.00853 17.43121 Cl 3 -0.43121 9.99969 7.42299 0.00853 17.43121 Br 4 -0.39737 28.00000 7.39590 0.00147 35.39737 Cl 5 -0.48786 9.99968 7.48004 0.00814 17.48786 Al 6 1.31644 9.99924 1.60983 0.07449 11.68356 Cl 7 -0.48786 9.99968 7.48004 0.00814 17.48786 Br 8 -0.39737 28.00000 7.39590 0.00147 35.39737 ======================================================================= * Total * 0.00000 115.99721 47.81752 0.18527 164.00000 Natural Population -------------------------------------------------------- Effective Core 56.00000 Core 59.99721 ( 99.9953% of 60) Valence 47.81752 ( 99.6198% of 48) Natural Minimal Basis 163.81473 ( 99.8870% of 164) Natural Rydberg Basis 0.18527 ( 0.1130% of 164) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.63)3p( 0.98)3d( 0.05)4p( 0.02) Cl 2 [core]3S( 1.87)3p( 5.56)3d( 0.01) Cl 3 [core]3S( 1.87)3p( 5.56)3d( 0.01) Br 4 [core]4S( 1.89)4p( 5.50) Cl 5 [core]3S( 1.89)3p( 5.59)3d( 0.01) Al 6 [core]3S( 0.63)3p( 0.98)3d( 0.05)4p( 0.02) Cl 7 [core]3S( 1.89)3p( 5.59)3d( 0.01) Br 8 [core]4S( 1.89)4p( 5.50) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 162.96690 1.03310 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 46.96971 ( 97.854% of 48) ================== ============================ Total Lewis 162.96690 ( 99.370% of 164) ----------------------------------------------------- Valence non-Lewis 0.84712 ( 0.517% of 164) Rydberg non-Lewis 0.18598 ( 0.113% of 164) ================== ============================ Total non-Lewis 1.03310 ( 0.630% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96823) BD ( 1)Al 1 -Cl 2 ( 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 -0.0002 0.4960 0.0153 -0.0001 0.2065 0.0046 -0.0002 -0.6894 -0.0461 0.0619 -0.1381 -0.0590 0.0618 0.0447 ( 87.94%) 0.9378*Cl 2 s( 22.75%)p 3.39( 77.11%)d 0.01( 0.14%) 0.0000 -0.0002 0.4769 0.0078 0.0000 -0.6569 -0.0005 0.0000 -0.2598 -0.0002 0.0000 0.5216 -0.0048 0.0070 -0.0288 -0.0115 0.0075 0.0175 2. (1.96823) BD ( 1)Al 1 -Cl 3 ( 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 0.0002 -0.4960 -0.0153 0.0001 -0.2065 -0.0046 -0.0002 -0.6894 -0.0461 -0.0619 -0.1381 -0.0590 -0.0618 -0.0447 ( 87.94%) 0.9378*Cl 3 s( 22.75%)p 3.39( 77.11%)d 0.01( 0.14%) 0.0000 0.0002 -0.4769 -0.0078 0.0000 0.6569 0.0005 0.0000 0.2598 0.0002 0.0000 0.5216 -0.0048 -0.0070 -0.0288 -0.0115 -0.0075 -0.0175 3. (1.96926) 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 0.5444 -0.0002 -0.0001 -0.6687 -0.0475 0.0000 0.4768 0.0365 0.0000 0.0000 0.0000 -0.1428 0.0000 0.0000 0.0234 -0.0674 ( 78.90%) 0.8882*Br 4 s( 21.65%)p 3.62( 78.35%) 0.4653 0.0010 0.7007 0.0182 -0.5403 -0.0170 0.0000 0.0000 4. (1.97669) BD ( 1)Al 1 -Cl 5 ( 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 -0.1360 -0.0057 0.0000 -0.8081 -0.0507 0.0000 0.0000 0.0000 0.0236 0.0000 0.0000 -0.1444 -0.0702 ( 82.68%) 0.9093*Cl 5 s( 28.99%)p 2.44( 70.83%)d 0.01( 0.19%) 0.0000 0.0000 0.5384 -0.0003 0.0000 0.1033 0.0000 0.0000 0.8348 -0.0254 0.0000 0.0000 0.0000 0.0096 0.0000 0.0000 -0.0363 -0.0212 5. (1.96823) BD ( 1)Cl 2 -Al 6 ( 87.94%) 0.9378*Cl 2 s( 22.75%)p 3.39( 77.11%)d 0.01( 0.14%) 0.0000 -0.0002 0.4769 0.0078 0.0000 0.6569 0.0005 0.0000 0.2598 0.0002 0.0000 0.5216 -0.0048 0.0070 0.0288 0.0115 0.0075 0.0175 ( 12.06%) 0.3472*Al 6 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 -0.0010 0.4486 0.0129 0.0002 -0.4960 -0.0153 0.0001 -0.2065 -0.0046 -0.0002 -0.6894 -0.0461 0.0619 0.1381 0.0590 0.0618 0.0447 6. (1.96823) BD ( 1)Cl 3 -Al 6 ( 87.94%) 0.9378*Cl 3 s( 22.75%)p 3.39( 77.11%)d 0.01( 0.14%) 0.0000 -0.0002 0.4769 0.0078 0.0000 0.6569 0.0005 0.0000 0.2598 0.0002 0.0000 -0.5216 0.0048 0.0070 -0.0288 -0.0115 0.0075 0.0175 ( 12.06%) 0.3472*Al 6 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 -0.0010 0.4486 0.0129 0.0002 -0.4960 -0.0153 0.0001 -0.2065 -0.0046 0.0002 0.6894 0.0461 0.0619 -0.1381 -0.0590 0.0618 0.0447 7. (1.97669) BD ( 1)Al 6 -Cl 7 ( 17.32%) 0.4162*Al 6 s( 29.96%)p 2.25( 67.41%)d 0.09( 2.63%) 0.0000 0.0001 -0.5472 0.0127 0.0000 -0.1360 -0.0057 0.0000 -0.8081 -0.0507 0.0000 0.0000 0.0000 -0.0236 0.0000 0.0000 0.1444 0.0702 ( 82.68%) 0.9093*Cl 7 s( 28.99%)p 2.44( 70.83%)d 0.01( 0.19%) 0.0000 0.0000 -0.5384 0.0003 0.0000 0.1033 0.0000 0.0000 0.8348 -0.0254 0.0000 0.0000 0.0000 -0.0096 0.0000 0.0000 0.0363 0.0212 8. (1.96926) BD ( 1)Al 6 -Br 8 ( 21.10%) 0.4594*Al 6 s( 29.64%)p 2.29( 67.81%)d 0.09( 2.55%) 0.0000 0.0001 -0.5444 0.0002 -0.0001 -0.6687 -0.0475 0.0000 0.4768 0.0365 0.0000 0.0000 0.0000 0.1428 0.0000 0.0000 -0.0234 0.0674 ( 78.90%) 0.8882*Br 8 s( 21.65%)p 3.62( 78.35%) -0.4653 -0.0010 0.7007 0.0182 -0.5404 -0.0170 0.0000 0.0000 9. (2.00000) CR ( 1)Al 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99943) CR ( 2)Al 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0010 0.0000 0.0000 0.0009 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0001 11. (1.99993) CR ( 3)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 1.0000 0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99995) CR ( 4)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99991) CR ( 5)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 14. (2.00000) CR ( 1)Cl 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. (1.99979) CR ( 2)Cl 2 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 16. (1.99994) CR ( 3)Cl 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. (1.99998) CR ( 4)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99997) CR ( 5)Cl 2 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 19. (2.00000) CR ( 1)Cl 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99979) CR ( 2)Cl 3 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 21. (1.99994) CR ( 3)Cl 3 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 22. (1.99998) CR ( 4)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99997) CR ( 5)Cl 3 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 24. (2.00000) CR ( 1)Cl 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99977) CR ( 2)Cl 5 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99998) CR ( 3)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.99994) CR ( 4)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 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. (1.99999) 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 29. (2.00000) CR ( 1)Al 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. (1.99943) CR ( 2)Al 6 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0010 0.0000 0.0000 -0.0009 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0001 31. (1.99993) CR ( 3)Al 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 -1.0000 -0.0002 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. (1.99995) CR ( 4)Al 6 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. (1.99991) CR ( 5)Al 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 34. (2.00000) CR ( 1)Cl 7 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. (1.99977) CR ( 2)Cl 7 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. (1.99998) CR ( 3)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. (1.99994) CR ( 4)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 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. (1.99999) 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 39. (1.98242) LP ( 1)Cl 2 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 0.0003 0.0000 0.0000 0.0003 -0.0171 40. (1.95289) LP ( 2)Cl 2 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3677 -0.0020 -0.0001 0.9296 0.0053 0.0000 0.0000 0.0000 0.0000 -0.0083 0.0215 0.0000 0.0000 41. (1.98242) LP ( 1)Cl 3 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 0.0003 0.0000 0.0000 0.0003 -0.0171 42. (1.95289) LP ( 2)Cl 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3677 -0.0020 -0.0001 0.9296 0.0053 0.0000 0.0000 0.0000 0.0000 0.0083 -0.0215 0.0000 0.0000 43. (1.97996) LP ( 1)Br 4 s( 78.30%)p 0.28( 21.70%) 0.8849 -0.0005 -0.3537 -0.0014 0.3031 0.0012 0.0000 0.0000 44. (1.92814) LP ( 2)Br 4 s( 0.05%)p99.99( 99.95%) 0.0212 0.0003 -0.6193 0.0055 -0.7848 0.0068 0.0000 0.0000 45. (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 46. (1.98350) LP ( 1)Cl 5 s( 70.99%)p 0.41( 29.00%)d 0.00( 0.02%) 0.0000 -0.0004 0.8425 0.0004 0.0000 -0.0556 0.0003 -0.0002 -0.5355 0.0083 0.0000 0.0000 0.0000 -0.0027 0.0000 0.0000 0.0109 0.0066 47. (1.93152) LP ( 2)Cl 5 s( 0.01%)p 1.00( 99.93%)d 0.00( 0.06%) 0.0000 0.0000 0.0089 -0.0007 0.0000 -0.9927 -0.0109 0.0000 0.1171 0.0012 0.0000 0.0000 0.0000 -0.0239 0.0000 0.0000 -0.0067 0.0004 48. (1.92441) 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 0.0116 0.0000 0.0031 0.0248 0.0000 0.0000 49. (1.98350) LP ( 1)Cl 7 s( 70.99%)p 0.41( 29.00%)d 0.00( 0.02%) 0.0000 -0.0004 0.8425 0.0004 0.0000 0.0556 -0.0003 0.0002 0.5355 -0.0083 0.0000 0.0000 0.0000 -0.0027 0.0000 0.0000 0.0109 0.0066 50. (1.93152) LP ( 2)Cl 7 s( 0.01%)p 1.00( 99.93%)d 0.00( 0.06%) 0.0000 0.0000 0.0089 -0.0007 0.0000 0.9927 0.0109 0.0000 -0.1171 -0.0012 0.0000 0.0000 0.0000 -0.0239 0.0000 0.0000 -0.0067 0.0004 51. (1.92441) 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 0.0116 0.0000 -0.0031 -0.0248 0.0000 0.0000 52. (1.97996) LP ( 1)Br 8 s( 78.30%)p 0.28( 21.70%) 0.8849 -0.0005 0.3537 0.0014 -0.3031 -0.0012 0.0000 0.0000 53. (1.92814) LP ( 2)Br 8 s( 0.05%)p99.99( 99.95%) 0.0212 0.0003 0.6193 -0.0055 0.7848 -0.0068 0.0000 0.0000 54. (1.91961) LP ( 3)Br 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0099 55. (0.02588) RY*( 1)Al 1 s( 0.14%)p99.99( 20.38%)d99.99( 79.48%) 0.0000 0.0000 0.0299 0.0218 0.0000 -0.1869 0.3877 0.0000 -0.0678 0.1181 0.0000 0.0000 0.0000 0.6206 0.0000 0.0000 0.5706 0.2899 56. (0.02302) RY*( 2)Al 1 s( 0.00%)p 1.00( 19.85%)d 4.04( 80.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2209 0.3869 0.0000 0.8178 0.3642 0.0000 0.0000 57. (0.02014) RY*( 3)Al 1 s( 0.03%)p99.99( 36.69%)d99.99( 63.28%) 0.0000 0.0000 -0.0014 0.0162 0.0000 -0.0590 0.2093 0.0000 0.1649 -0.5408 0.0000 0.0000 0.0000 0.5299 0.0000 0.0000 -0.5926 -0.0282 58. (0.00827) RY*( 4)Al 1 s( 0.00%)p 1.00( 1.20%)d82.55( 98.80%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 -0.1094 0.0000 -0.3607 0.9263 0.0000 0.0000 59. (0.00520) RY*( 5)Al 1 s( 1.93%)p33.63( 64.79%)d17.27( 33.28%) 0.0000 0.0000 0.0071 0.1386 0.0000 0.0193 0.5866 0.0000 -0.0348 -0.5498 0.0000 0.0000 0.0000 -0.5205 0.0000 0.0000 0.2312 0.0918 60. (0.00311) RY*( 6)Al 1 s( 4.61%)p10.40( 47.99%)d10.27( 47.39%) 0.0000 0.0000 0.0172 0.2141 0.0000 -0.0078 0.4365 0.0000 0.0149 0.5377 0.0000 0.0000 0.0000 -0.1541 0.0000 0.0000 -0.4855 0.4631 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 0.0240 0.9133 0.0000 -0.4036 -0.0493 0.0000 0.0000 62. (0.00187) RY*( 8)Al 1 s( 8.17%)p 3.03( 24.75%)d 8.21( 67.08%) 0.0000 0.0000 -0.0222 0.2850 0.0000 0.0506 0.4022 0.0000 0.0240 0.2875 0.0000 0.0000 0.0000 0.0823 0.0000 0.0000 0.0015 -0.8149 63. (0.00068) RY*( 9)Al 1 s( 85.25%)p 0.15( 12.37%)d 0.03( 2.38%) 0.0000 0.0000 -0.0038 0.9233 0.0000 -0.0271 -0.3268 0.0000 -0.0237 -0.1250 0.0000 0.0000 0.0000 0.0631 0.0000 0.0000 0.0707 0.1217 64. (0.00039) RY*( 1)Cl 2 s( 0.37%)p24.71( 9.02%)d99.99( 90.62%) 0.0000 0.0000 -0.0006 0.0604 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0216 0.2995 0.2243 0.0000 0.0000 0.4020 -0.8332 65. (0.00035) RY*( 2)Cl 2 s( 67.61%)p 0.22( 14.68%)d 0.26( 17.71%) 0.0000 0.0000 0.0005 0.8223 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0105 0.3830 0.2257 0.0000 0.0000 -0.3429 0.0924 66. (0.00026) RY*( 3)Cl 2 s( 10.63%)p 0.32( 3.43%)d 8.09( 85.95%) 0.0000 0.0000 0.0003 0.3260 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0073 0.1849 -0.7225 0.0000 0.0000 0.5572 0.1642 67. (0.00026) RY*( 4)Cl 2 s( 0.00%)p 1.00( 9.59%)d 9.43( 90.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0392 0.2790 0.0000 -0.0148 0.1275 0.0000 0.0000 0.0000 0.0000 0.8989 0.3101 0.0000 0.0000 68. (0.00018) RY*( 5)Cl 2 s( 0.00%)p 1.00( 47.43%)d 1.11( 52.57%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0132 0.6237 0.0000 -0.0124 0.2915 0.0000 0.0000 0.0000 0.0000 -0.4348 0.5802 0.0000 0.0000 69. (0.00014) RY*( 6)Cl 2 s( 0.00%)p 1.00( 43.55%)d 1.30( 56.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0037 0.5623 0.0000 0.0184 0.3450 0.0000 0.0000 0.0000 0.0000 0.0359 -0.7505 0.0000 0.0000 70. (0.00014) RY*( 7)Cl 2 s( 12.77%)p 2.90( 37.07%)d 3.93( 50.16%) 0.0000 0.0000 -0.0091 0.3573 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0220 -0.6084 0.4469 0.0000 0.0000 0.5198 0.1777 71. (0.00005) RY*( 8)Cl 2 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) 72. (0.00002) RY*( 9)Cl 2 s( 8.61%)p 4.17( 35.92%)d 6.44( 55.46%) 73. (0.00039) RY*( 1)Cl 3 s( 0.37%)p24.70( 9.02%)d99.99( 90.62%) 0.0000 0.0000 -0.0006 0.0604 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0216 -0.2995 0.2243 0.0000 0.0000 0.4020 -0.8332 74. (0.00035) RY*( 2)Cl 3 s( 67.61%)p 0.22( 14.68%)d 0.26( 17.71%) 0.0000 0.0000 0.0005 0.8223 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0105 -0.3830 0.2257 0.0000 0.0000 -0.3429 0.0924 75. (0.00026) RY*( 3)Cl 3 s( 10.63%)p 0.32( 3.43%)d 8.09( 85.95%) 0.0000 0.0000 0.0003 0.3260 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0073 -0.1849 -0.7225 0.0000 0.0000 0.5572 0.1642 76. (0.00026) RY*( 4)Cl 3 s( 0.00%)p 1.00( 9.59%)d 9.43( 90.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0392 -0.2790 0.0000 0.0148 -0.1275 0.0000 0.0000 0.0000 0.0000 0.8989 0.3101 0.0000 0.0000 77. (0.00018) RY*( 5)Cl 3 s( 0.00%)p 1.00( 47.43%)d 1.11( 52.57%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0132 -0.6237 0.0000 0.0124 -0.2915 0.0000 0.0000 0.0000 0.0000 -0.4348 0.5802 0.0000 0.0000 78. (0.00014) RY*( 6)Cl 3 s( 0.00%)p 1.00( 43.55%)d 1.30( 56.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0037 0.5623 0.0000 0.0184 0.3450 0.0000 0.0000 0.0000 0.0000 -0.0359 0.7505 0.0000 0.0000 79. (0.00014) RY*( 7)Cl 3 s( 12.77%)p 2.90( 37.07%)d 3.93( 50.16%) 0.0000 0.0000 -0.0091 0.3573 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0220 0.6084 0.4469 0.0000 0.0000 0.5198 0.1777 80. (0.00005) RY*( 8)Cl 3 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) 81. (0.00002) RY*( 9)Cl 3 s( 8.61%)p 4.17( 35.92%)d 6.44( 55.46%) 82. (0.00007) RY*( 1)Br 4 s( 13.24%)p 6.55( 86.76%) 83. (0.00005) RY*( 2)Br 4 s( 2.66%)p36.54( 97.34%) 84. (0.00004) RY*( 3)Br 4 s( 0.00%)p 1.00(100.00%) 85. (0.00001) RY*( 4)Br 4 s( 84.11%)p 0.19( 15.89%) 86. (0.00027) RY*( 1)Cl 5 s( 60.60%)p 0.15( 9.12%)d 0.50( 30.27%) 0.0000 0.0000 0.0013 0.7785 0.0000 -0.0149 0.2050 0.0000 0.0079 0.2212 0.0000 0.0000 0.0000 0.5341 0.0000 0.0000 0.0738 0.1098 87. (0.00015) RY*( 2)Cl 5 s( 7.95%)p 2.80( 22.23%)d 8.78( 69.82%) 0.0000 0.0000 -0.0082 0.2819 0.0000 0.0049 0.4669 0.0000 -0.0292 -0.0585 0.0000 0.0000 0.0000 -0.4026 0.0000 0.0000 -0.6350 -0.3645 88. (0.00011) RY*( 3)Cl 5 s( 0.00%)p 1.00( 46.06%)d 1.17( 53.94%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0105 -0.6786 0.0000 0.0720 0.7309 0.0000 0.0000 89. (0.00012) RY*( 4)Cl 5 s( 1.17%)p50.78( 59.24%)d33.95( 39.60%) 0.0000 0.0000 0.0100 0.1075 0.0000 0.0171 0.0061 0.0000 0.0356 0.7686 0.0000 0.0000 0.0000 -0.5518 0.0000 0.0000 0.1988 0.2279 90. (0.00007) RY*( 5)Cl 5 s( 0.00%)p 1.00( 50.12%)d 1.00( 49.88%) 91. (0.00004) RY*( 6)Cl 5 s( 7.19%)p10.00( 71.91%)d 2.91( 20.90%) 92. (0.00001) RY*( 7)Cl 5 s( 21.10%)p 1.33( 28.05%)d 2.41( 50.85%) 93. (0.00001) RY*( 8)Cl 5 s( 0.00%)p 1.00( 3.88%)d24.79( 96.12%) 94. (0.00000) RY*( 9)Cl 5 s( 2.01%)p 4.82( 9.69%)d43.90( 88.29%) 95. (0.02588) RY*( 1)Al 6 s( 0.14%)p99.99( 20.38%)d99.99( 79.48%) 0.0000 0.0000 0.0299 0.0218 0.0000 0.1869 -0.3877 0.0000 0.0678 -0.1181 0.0000 0.0000 0.0000 0.6206 0.0000 0.0000 0.5706 0.2899 96. (0.02302) RY*( 2)Al 6 s( 0.00%)p 1.00( 19.85%)d 4.04( 80.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2209 -0.3869 0.0000 0.8178 0.3642 0.0000 0.0000 97. (0.02014) RY*( 3)Al 6 s( 0.03%)p99.99( 36.69%)d99.99( 63.28%) 0.0000 0.0000 -0.0014 0.0162 0.0000 0.0590 -0.2092 0.0000 -0.1649 0.5408 0.0000 0.0000 0.0000 0.5299 0.0000 0.0000 -0.5926 -0.0282 98. (0.00827) RY*( 4)Al 6 s( 0.00%)p 1.00( 1.20%)d82.54( 98.80%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.1094 0.0000 -0.3607 0.9263 0.0000 0.0000 99. (0.00520) RY*( 5)Al 6 s( 1.93%)p33.63( 64.79%)d17.27( 33.28%) 0.0000 0.0000 0.0071 0.1386 0.0000 -0.0193 -0.5866 0.0000 0.0348 0.5498 0.0000 0.0000 0.0000 -0.5205 0.0000 0.0000 0.2312 0.0918 100. (0.00311) RY*( 6)Al 6 s( 4.61%)p10.40( 47.99%)d10.27( 47.39%) 0.0000 0.0000 0.0172 0.2141 0.0000 0.0078 -0.4365 0.0000 -0.0149 -0.5377 0.0000 0.0000 0.0000 -0.1541 0.0000 0.0000 -0.4855 0.4631 101. (0.00206) RY*( 7)Al 6 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 0.0240 0.9133 0.0000 0.4036 0.0493 0.0000 0.0000 102. (0.00187) RY*( 8)Al 6 s( 8.17%)p 3.03( 24.75%)d 8.21( 67.08%) 0.0000 0.0000 -0.0222 0.2849 0.0000 -0.0506 -0.4022 0.0000 -0.0240 -0.2875 0.0000 0.0000 0.0000 0.0823 0.0000 0.0000 0.0015 -0.8149 103. (0.00068) RY*( 9)Al 6 s( 85.25%)p 0.15( 12.37%)d 0.03( 2.38%) 0.0000 0.0000 -0.0038 0.9233 0.0000 0.0271 0.3267 0.0000 0.0237 0.1250 0.0000 0.0000 0.0000 0.0631 0.0000 0.0000 0.0707 0.1217 104. (0.00027) RY*( 1)Cl 7 s( 60.60%)p 0.15( 9.12%)d 0.50( 30.27%) 0.0000 0.0000 0.0013 0.7785 0.0000 0.0149 -0.2050 0.0000 -0.0079 -0.2212 0.0000 0.0000 0.0000 0.5341 0.0000 0.0000 0.0738 0.1098 105. (0.00015) RY*( 2)Cl 7 s( 7.95%)p 2.80( 22.23%)d 8.78( 69.82%) 0.0000 0.0000 -0.0082 0.2819 0.0000 -0.0049 -0.4669 0.0000 0.0292 0.0585 0.0000 0.0000 0.0000 -0.4025 0.0000 0.0000 -0.6350 -0.3645 106. (0.00011) RY*( 3)Cl 7 s( 0.00%)p 1.00( 46.06%)d 1.17( 53.94%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0105 0.6786 0.0000 0.0720 0.7309 0.0000 0.0000 107. (0.00012) RY*( 4)Cl 7 s( 1.17%)p50.78( 59.24%)d33.95( 39.60%) 0.0000 0.0000 0.0100 0.1075 0.0000 -0.0171 -0.0061 0.0000 -0.0356 -0.7686 0.0000 0.0000 0.0000 -0.5518 0.0000 0.0000 0.1988 0.2279 108. (0.00007) RY*( 5)Cl 7 s( 0.00%)p 1.00( 50.12%)d 1.00( 49.88%) 109. (0.00004) RY*( 6)Cl 7 s( 7.19%)p10.00( 71.91%)d 2.91( 20.90%) 110. (0.00001) RY*( 7)Cl 7 s( 21.10%)p 1.33( 28.05%)d 2.41( 50.85%) 111. (0.00001) RY*( 8)Cl 7 s( 0.00%)p 1.00( 3.88%)d24.79( 96.12%) 112. (0.00000) RY*( 9)Cl 7 s( 2.01%)p 4.82( 9.69%)d43.90( 88.29%) 113. (0.00007) RY*( 1)Br 8 s( 13.24%)p 6.55( 86.76%) 114. (0.00005) RY*( 2)Br 8 s( 2.66%)p36.54( 97.34%) 115. (0.00004) RY*( 3)Br 8 s( 0.00%)p 1.00(100.00%) 116. (0.00001) RY*( 4)Br 8 s( 84.11%)p 0.19( 15.89%) 117. (0.13490) BD*( 1)Al 1 -Cl 2 ( 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 -0.0002 0.4960 0.0153 -0.0001 0.2065 0.0046 -0.0002 -0.6894 -0.0461 0.0619 -0.1381 -0.0590 0.0618 0.0447 ( 12.06%) -0.3472*Cl 2 s( 22.75%)p 3.39( 77.11%)d 0.01( 0.14%) 0.0000 -0.0002 0.4769 0.0078 0.0000 -0.6569 -0.0005 0.0000 -0.2598 -0.0002 0.0000 0.5216 -0.0048 0.0070 -0.0288 -0.0115 0.0075 0.0175 118. (0.13490) BD*( 1)Al 1 -Cl 3 ( 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 0.0002 -0.4960 -0.0153 0.0001 -0.2065 -0.0046 -0.0002 -0.6894 -0.0461 -0.0619 -0.1381 -0.0590 -0.0618 -0.0447 ( 12.06%) -0.3472*Cl 3 s( 22.75%)p 3.39( 77.11%)d 0.01( 0.14%) 0.0000 0.0002 -0.4769 -0.0078 0.0000 0.6569 0.0005 0.0000 0.2598 0.0002 0.0000 0.5216 -0.0048 -0.0070 -0.0288 -0.0115 -0.0075 -0.0175 119. (0.07480) BD*( 1)Al 1 -Br 4 ( 78.90%) 0.8882*Al 1 s( 29.64%)p 2.29( 67.81%)d 0.09( 2.55%) 0.0000 -0.0001 0.5444 -0.0002 -0.0001 -0.6687 -0.0475 0.0000 0.4768 0.0365 0.0000 0.0000 0.0000 -0.1428 0.0000 0.0000 0.0234 -0.0674 ( 21.10%) -0.4594*Br 4 s( 21.65%)p 3.62( 78.35%) 0.4653 0.0010 0.7007 0.0182 -0.5403 -0.0170 0.0000 0.0000 120. (0.07896) BD*( 1)Al 1 -Cl 5 ( 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 -0.1360 -0.0057 0.0000 -0.8081 -0.0507 0.0000 0.0000 0.0000 0.0236 0.0000 0.0000 -0.1444 -0.0702 ( 17.32%) -0.4162*Cl 5 s( 28.99%)p 2.44( 70.83%)d 0.01( 0.19%) 0.0000 0.0000 0.5384 -0.0003 0.0000 0.1033 0.0000 0.0000 0.8348 -0.0254 0.0000 0.0000 0.0000 0.0096 0.0000 0.0000 -0.0363 -0.0212 121. (0.13490) BD*( 1)Cl 2 -Al 6 ( 12.06%) 0.3472*Cl 2 s( 22.75%)p 3.39( 77.11%)d 0.01( 0.14%) 0.0000 0.0002 -0.4769 -0.0078 0.0000 -0.6569 -0.0005 0.0000 -0.2598 -0.0002 0.0000 -0.5216 0.0048 -0.0070 -0.0288 -0.0115 -0.0075 -0.0175 ( 87.94%) -0.9378*Al 6 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 0.0010 -0.4486 -0.0129 -0.0002 0.4960 0.0153 -0.0001 0.2065 0.0046 0.0002 0.6894 0.0461 -0.0619 -0.1381 -0.0590 -0.0618 -0.0447 122. (0.13490) BD*( 1)Cl 3 -Al 6 ( 12.06%) 0.3472*Cl 3 s( 22.75%)p 3.39( 77.11%)d 0.01( 0.14%) 0.0000 0.0002 -0.4769 -0.0078 0.0000 -0.6569 -0.0005 0.0000 -0.2598 -0.0002 0.0000 0.5216 -0.0048 -0.0070 0.0288 0.0115 -0.0075 -0.0175 ( 87.94%) -0.9378*Al 6 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 0.0010 -0.4486 -0.0129 -0.0002 0.4960 0.0153 -0.0001 0.2065 0.0046 -0.0002 -0.6894 -0.0461 -0.0619 0.1381 0.0590 -0.0618 -0.0447 123. (0.07896) BD*( 1)Al 6 -Cl 7 ( 82.68%) 0.9093*Al 6 s( 29.96%)p 2.25( 67.41%)d 0.09( 2.63%) 0.0000 0.0001 -0.5472 0.0127 0.0000 -0.1360 -0.0057 0.0000 -0.8081 -0.0507 0.0000 0.0000 0.0000 -0.0236 0.0000 0.0000 0.1444 0.0702 ( 17.32%) -0.4162*Cl 7 s( 28.99%)p 2.44( 70.83%)d 0.01( 0.19%) 0.0000 0.0000 -0.5384 0.0003 0.0000 0.1033 0.0000 0.0000 0.8348 -0.0254 0.0000 0.0000 0.0000 -0.0096 0.0000 0.0000 0.0363 0.0212 124. (0.07480) BD*( 1)Al 6 -Br 8 ( 78.90%) 0.8882*Al 6 s( 29.64%)p 2.29( 67.81%)d 0.09( 2.55%) 0.0000 0.0001 -0.5444 0.0002 -0.0001 -0.6687 -0.0475 0.0000 0.4768 0.0365 0.0000 0.0000 0.0000 0.1428 0.0000 0.0000 -0.0234 0.0674 ( 21.10%) -0.4594*Br 8 s( 21.65%)p 3.62( 78.35%) -0.4653 -0.0010 0.7007 0.0182 -0.5404 -0.0170 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Al 1 -Cl 2 135.1 22.0 143.1 22.4 8.0 53.8 201.6 8.9 2. BD ( 1)Al 1 -Cl 3 44.9 22.0 36.9 22.4 8.0 126.2 201.6 8.9 3. BD ( 1)Al 1 -Br 4 90.0 141.8 90.0 144.4 2.6 -- -- -- 4. BD ( 1)Al 1 -Cl 5 90.0 263.3 90.0 260.6 2.7 -- -- -- 5. BD ( 1)Cl 2 -Al 6 44.9 22.0 53.8 21.6 8.9 143.1 202.4 8.0 6. BD ( 1)Cl 3 -Al 6 135.1 22.0 126.2 21.6 8.9 36.9 202.4 8.0 7. BD ( 1)Al 6 -Cl 7 90.0 83.3 90.0 80.6 2.7 -- -- -- 8. BD ( 1)Al 6 -Br 8 90.0 321.8 90.0 324.4 2.6 -- -- -- 39. LP ( 1)Cl 2 -- -- 180.0 0.0 -- -- -- -- 40. LP ( 2)Cl 2 -- -- 90.0 111.6 -- -- -- -- 41. LP ( 1)Cl 3 -- -- 0.0 0.0 -- -- -- -- 42. LP ( 2)Cl 3 -- -- 90.0 111.6 -- -- -- -- 44. LP ( 2)Br 4 -- -- 90.0 231.7 -- -- -- -- 45. LP ( 3)Br 4 -- -- 0.0 0.0 -- -- -- -- 46. LP ( 1)Cl 5 -- -- 90.0 264.0 -- -- -- -- 47. LP ( 2)Cl 5 -- -- 90.0 173.3 -- -- -- -- 48. LP ( 3)Cl 5 -- -- 0.0 0.0 -- -- -- -- 49. LP ( 1)Cl 7 -- -- 90.0 84.0 -- -- -- -- 50. LP ( 2)Cl 7 -- -- 90.0 353.3 -- -- -- -- 51. LP ( 3)Cl 7 -- -- 0.0 0.0 -- -- -- -- 53. LP ( 2)Br 8 -- -- 90.0 51.7 -- -- -- -- 54. LP ( 3)Br 8 -- -- 0.0 0.0 -- -- -- -- 117. BD*( 1)Al 1 -Cl 2 135.1 22.0 143.1 22.4 8.0 53.8 201.6 8.9 118. BD*( 1)Al 1 -Cl 3 44.9 22.0 36.9 22.4 8.0 126.2 201.6 8.9 121. BD*( 1)Cl 2 -Al 6 44.9 22.0 53.8 21.6 8.9 143.1 202.4 8.0 122. BD*( 1)Cl 3 -Al 6 135.1 22.0 126.2 21.6 8.9 36.9 202.4 8.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Al 1 -Cl 2 / 56. RY*( 2)Al 1 0.54 1.06 0.021 1. BD ( 1)Al 1 -Cl 2 /101. RY*( 7)Al 6 0.53 0.88 0.019 1. BD ( 1)Al 1 -Cl 2 /118. BD*( 1)Al 1 -Cl 3 2.86 0.70 0.041 1. BD ( 1)Al 1 -Cl 2 /119. BD*( 1)Al 1 -Br 4 1.23 0.79 0.028 1. BD ( 1)Al 1 -Cl 2 /120. BD*( 1)Al 1 -Cl 5 1.13 0.78 0.027 1. BD ( 1)Al 1 -Cl 2 /121. BD*( 1)Cl 2 -Al 6 0.89 0.70 0.023 1. BD ( 1)Al 1 -Cl 2 /122. BD*( 1)Cl 3 -Al 6 2.33 0.70 0.037 1. BD ( 1)Al 1 -Cl 2 /123. BD*( 1)Al 6 -Cl 7 0.51 0.78 0.018 1. BD ( 1)Al 1 -Cl 2 /124. BD*( 1)Al 6 -Br 8 0.81 0.79 0.023 2. BD ( 1)Al 1 -Cl 3 / 56. RY*( 2)Al 1 0.54 1.06 0.021 2. BD ( 1)Al 1 -Cl 3 /101. RY*( 7)Al 6 0.53 0.88 0.019 2. BD ( 1)Al 1 -Cl 3 /117. BD*( 1)Al 1 -Cl 2 2.86 0.70 0.041 2. BD ( 1)Al 1 -Cl 3 /119. BD*( 1)Al 1 -Br 4 1.23 0.79 0.028 2. BD ( 1)Al 1 -Cl 3 /120. BD*( 1)Al 1 -Cl 5 1.13 0.78 0.027 2. BD ( 1)Al 1 -Cl 3 /121. BD*( 1)Cl 2 -Al 6 2.33 0.70 0.037 2. BD ( 1)Al 1 -Cl 3 /122. BD*( 1)Cl 3 -Al 6 0.89 0.70 0.023 2. BD ( 1)Al 1 -Cl 3 /123. BD*( 1)Al 6 -Cl 7 0.51 0.78 0.018 2. BD ( 1)Al 1 -Cl 3 /124. BD*( 1)Al 6 -Br 8 0.81 0.79 0.023 3. BD ( 1)Al 1 -Br 4 /117. BD*( 1)Al 1 -Cl 2 2.72 0.58 0.036 3. BD ( 1)Al 1 -Br 4 /118. BD*( 1)Al 1 -Cl 3 2.72 0.58 0.036 3. BD ( 1)Al 1 -Br 4 /120. BD*( 1)Al 1 -Cl 5 1.85 0.66 0.032 4. BD ( 1)Al 1 -Cl 5 / 57. RY*( 3)Al 1 0.90 1.10 0.028 4. BD ( 1)Al 1 -Cl 5 /117. BD*( 1)Al 1 -Cl 2 1.75 0.75 0.033 4. BD ( 1)Al 1 -Cl 5 /118. BD*( 1)Al 1 -Cl 3 1.75 0.75 0.033 4. BD ( 1)Al 1 -Cl 5 /119. BD*( 1)Al 1 -Br 4 0.92 0.84 0.025 5. BD ( 1)Cl 2 -Al 6 / 61. RY*( 7)Al 1 0.53 0.88 0.019 5. BD ( 1)Cl 2 -Al 6 / 96. RY*( 2)Al 6 0.54 1.06 0.021 5. BD ( 1)Cl 2 -Al 6 /117. BD*( 1)Al 1 -Cl 2 0.89 0.70 0.023 5. BD ( 1)Cl 2 -Al 6 /118. BD*( 1)Al 1 -Cl 3 2.33 0.70 0.037 5. BD ( 1)Cl 2 -Al 6 /119. BD*( 1)Al 1 -Br 4 0.81 0.79 0.023 5. BD ( 1)Cl 2 -Al 6 /120. BD*( 1)Al 1 -Cl 5 0.51 0.78 0.018 5. BD ( 1)Cl 2 -Al 6 /122. BD*( 1)Cl 3 -Al 6 2.86 0.70 0.041 5. BD ( 1)Cl 2 -Al 6 /123. BD*( 1)Al 6 -Cl 7 1.13 0.78 0.027 5. BD ( 1)Cl 2 -Al 6 /124. BD*( 1)Al 6 -Br 8 1.23 0.79 0.028 6. BD ( 1)Cl 3 -Al 6 / 61. RY*( 7)Al 1 0.53 0.88 0.019 6. BD ( 1)Cl 3 -Al 6 / 96. RY*( 2)Al 6 0.54 1.06 0.021 6. BD ( 1)Cl 3 -Al 6 /117. BD*( 1)Al 1 -Cl 2 2.33 0.70 0.037 6. BD ( 1)Cl 3 -Al 6 /118. BD*( 1)Al 1 -Cl 3 0.89 0.70 0.023 6. BD ( 1)Cl 3 -Al 6 /119. BD*( 1)Al 1 -Br 4 0.81 0.79 0.023 6. BD ( 1)Cl 3 -Al 6 /120. BD*( 1)Al 1 -Cl 5 0.51 0.78 0.018 6. BD ( 1)Cl 3 -Al 6 /121. BD*( 1)Cl 2 -Al 6 2.86 0.70 0.041 6. BD ( 1)Cl 3 -Al 6 /123. BD*( 1)Al 6 -Cl 7 1.13 0.78 0.027 6. BD ( 1)Cl 3 -Al 6 /124. BD*( 1)Al 6 -Br 8 1.23 0.79 0.028 7. BD ( 1)Al 6 -Cl 7 / 97. RY*( 3)Al 6 0.90 1.10 0.028 7. BD ( 1)Al 6 -Cl 7 /121. BD*( 1)Cl 2 -Al 6 1.75 0.75 0.033 7. BD ( 1)Al 6 -Cl 7 /122. BD*( 1)Cl 3 -Al 6 1.75 0.75 0.033 7. BD ( 1)Al 6 -Cl 7 /124. BD*( 1)Al 6 -Br 8 0.92 0.84 0.025 8. BD ( 1)Al 6 -Br 8 /121. BD*( 1)Cl 2 -Al 6 2.72 0.58 0.036 8. BD ( 1)Al 6 -Br 8 /122. BD*( 1)Cl 3 -Al 6 2.72 0.58 0.036 8. BD ( 1)Al 6 -Br 8 /123. BD*( 1)Al 6 -Cl 7 1.85 0.66 0.032 10. CR ( 2)Al 1 /121. BD*( 1)Cl 2 -Al 6 0.94 4.80 0.062 10. CR ( 2)Al 1 /122. BD*( 1)Cl 3 -Al 6 0.94 4.80 0.062 15. CR ( 2)Cl 2 / 55. RY*( 1)Al 1 0.51 10.44 0.065 15. CR ( 2)Cl 2 / 56. RY*( 2)Al 1 0.73 10.45 0.079 15. CR ( 2)Cl 2 / 95. RY*( 1)Al 6 0.51 10.44 0.065 15. CR ( 2)Cl 2 / 96. RY*( 2)Al 6 0.73 10.45 0.079 20. CR ( 2)Cl 3 / 55. RY*( 1)Al 1 0.51 10.44 0.065 20. CR ( 2)Cl 3 / 56. RY*( 2)Al 1 0.73 10.45 0.079 20. CR ( 2)Cl 3 / 95. RY*( 1)Al 6 0.51 10.44 0.065 20. CR ( 2)Cl 3 / 96. RY*( 2)Al 6 0.73 10.45 0.079 25. CR ( 2)Cl 5 / 55. RY*( 1)Al 1 0.54 10.17 0.067 25. CR ( 2)Cl 5 / 57. RY*( 3)Al 1 2.00 10.16 0.128 25. CR ( 2)Cl 5 / 60. RY*( 6)Al 1 0.66 10.07 0.073 30. CR ( 2)Al 6 /117. BD*( 1)Al 1 -Cl 2 0.94 4.80 0.062 30. CR ( 2)Al 6 /118. BD*( 1)Al 1 -Cl 3 0.94 4.80 0.062 35. CR ( 2)Cl 7 / 95. RY*( 1)Al 6 0.54 10.17 0.067 35. CR ( 2)Cl 7 / 97. RY*( 3)Al 6 2.00 10.16 0.128 35. CR ( 2)Cl 7 /100. RY*( 6)Al 6 0.66 10.07 0.073 39. LP ( 1)Cl 2 / 55. RY*( 1)Al 1 0.54 1.19 0.023 39. LP ( 1)Cl 2 / 56. RY*( 2)Al 1 1.00 1.20 0.031 39. LP ( 1)Cl 2 / 95. RY*( 1)Al 6 0.54 1.19 0.023 39. LP ( 1)Cl 2 / 96. RY*( 2)Al 6 1.00 1.20 0.031 40. LP ( 2)Cl 2 /119. BD*( 1)Al 1 -Br 4 3.14 0.51 0.036 40. LP ( 2)Cl 2 /120. BD*( 1)Al 1 -Cl 5 2.94 0.51 0.035 40. LP ( 2)Cl 2 /123. BD*( 1)Al 6 -Cl 7 2.94 0.51 0.035 40. LP ( 2)Cl 2 /124. BD*( 1)Al 6 -Br 8 3.14 0.51 0.036 41. LP ( 1)Cl 3 / 55. RY*( 1)Al 1 0.54 1.19 0.023 41. LP ( 1)Cl 3 / 56. RY*( 2)Al 1 1.00 1.20 0.031 41. LP ( 1)Cl 3 / 95. RY*( 1)Al 6 0.54 1.19 0.023 41. LP ( 1)Cl 3 / 96. RY*( 2)Al 6 1.00 1.20 0.031 42. LP ( 2)Cl 3 /119. BD*( 1)Al 1 -Br 4 3.14 0.51 0.036 42. LP ( 2)Cl 3 /120. BD*( 1)Al 1 -Cl 5 2.94 0.51 0.035 42. LP ( 2)Cl 3 /123. BD*( 1)Al 6 -Cl 7 2.94 0.51 0.035 42. LP ( 2)Cl 3 /124. BD*( 1)Al 6 -Br 8 3.14 0.51 0.036 43. LP ( 1)Br 4 / 55. RY*( 1)Al 1 0.59 1.01 0.022 43. LP ( 1)Br 4 / 57. RY*( 3)Al 1 1.42 1.00 0.034 43. LP ( 1)Br 4 / 59. RY*( 5)Al 1 1.51 0.97 0.034 43. LP ( 1)Br 4 / 82. RY*( 1)Br 4 0.66 4.31 0.048 43. LP ( 1)Br 4 / 85. RY*( 4)Br 4 0.86 16.36 0.106 43. LP ( 1)Br 4 /120. BD*( 1)Al 1 -Cl 5 0.90 0.73 0.023 44. LP ( 2)Br 4 / 55. RY*( 1)Al 1 1.57 0.70 0.030 44. LP ( 2)Br 4 / 60. RY*( 6)Al 1 0.57 0.59 0.017 44. LP ( 2)Br 4 /117. BD*( 1)Al 1 -Cl 2 2.81 0.34 0.028 44. LP ( 2)Br 4 /118. BD*( 1)Al 1 -Cl 3 2.81 0.34 0.028 44. LP ( 2)Br 4 /120. BD*( 1)Al 1 -Cl 5 6.03 0.42 0.045 45. LP ( 3)Br 4 / 56. RY*( 2)Al 1 0.97 0.70 0.024 45. LP ( 3)Br 4 / 58. RY*( 4)Al 1 1.25 0.71 0.027 45. LP ( 3)Br 4 /117. BD*( 1)Al 1 -Cl 2 5.96 0.34 0.041 45. LP ( 3)Br 4 /118. BD*( 1)Al 1 -Cl 3 5.96 0.34 0.041 46. LP ( 1)Cl 5 / 55. RY*( 1)Al 1 0.60 1.28 0.025 46. LP ( 1)Cl 5 / 57. RY*( 3)Al 1 2.50 1.26 0.050 46. LP ( 1)Cl 5 / 60. RY*( 6)Al 1 0.92 1.17 0.029 46. LP ( 1)Cl 5 /119. BD*( 1)Al 1 -Br 4 1.22 1.00 0.032 47. LP ( 2)Cl 5 / 55. RY*( 1)Al 1 2.50 0.73 0.038 47. LP ( 2)Cl 5 / 57. RY*( 3)Al 1 0.72 0.72 0.020 47. LP ( 2)Cl 5 / 82. RY*( 1)Br 4 0.65 4.03 0.047 47. LP ( 2)Cl 5 / 85. RY*( 4)Br 4 0.82 16.08 0.104 47. LP ( 2)Cl 5 /117. BD*( 1)Al 1 -Cl 2 3.14 0.37 0.031 47. LP ( 2)Cl 5 /118. BD*( 1)Al 1 -Cl 3 3.14 0.37 0.031 47. LP ( 2)Cl 5 /119. BD*( 1)Al 1 -Br 4 7.37 0.45 0.052 48. LP ( 3)Cl 5 / 56. RY*( 2)Al 1 1.30 0.73 0.028 48. LP ( 3)Cl 5 / 58. RY*( 4)Al 1 1.92 0.75 0.034 48. LP ( 3)Cl 5 /117. BD*( 1)Al 1 -Cl 2 6.24 0.37 0.044 48. LP ( 3)Cl 5 /118. BD*( 1)Al 1 -Cl 3 6.24 0.37 0.044 49. LP ( 1)Cl 7 / 95. RY*( 1)Al 6 0.60 1.28 0.025 49. LP ( 1)Cl 7 / 97. RY*( 3)Al 6 2.50 1.26 0.050 49. LP ( 1)Cl 7 /100. RY*( 6)Al 6 0.92 1.17 0.029 49. LP ( 1)Cl 7 /124. BD*( 1)Al 6 -Br 8 1.22 1.00 0.032 50. LP ( 2)Cl 7 / 95. RY*( 1)Al 6 2.50 0.73 0.038 50. LP ( 2)Cl 7 / 97. RY*( 3)Al 6 0.72 0.72 0.020 50. LP ( 2)Cl 7 /113. RY*( 1)Br 8 0.65 4.03 0.047 50. LP ( 2)Cl 7 /116. RY*( 4)Br 8 0.82 16.08 0.104 50. LP ( 2)Cl 7 /121. BD*( 1)Cl 2 -Al 6 3.14 0.37 0.031 50. LP ( 2)Cl 7 /122. BD*( 1)Cl 3 -Al 6 3.14 0.37 0.031 50. LP ( 2)Cl 7 /124. BD*( 1)Al 6 -Br 8 7.37 0.45 0.052 51. LP ( 3)Cl 7 / 96. RY*( 2)Al 6 1.30 0.73 0.028 51. LP ( 3)Cl 7 / 98. RY*( 4)Al 6 1.92 0.75 0.034 51. LP ( 3)Cl 7 /121. BD*( 1)Cl 2 -Al 6 6.24 0.37 0.044 51. LP ( 3)Cl 7 /122. BD*( 1)Cl 3 -Al 6 6.24 0.37 0.044 52. LP ( 1)Br 8 / 95. RY*( 1)Al 6 0.59 1.01 0.022 52. LP ( 1)Br 8 / 97. RY*( 3)Al 6 1.42 1.00 0.034 52. LP ( 1)Br 8 / 99. RY*( 5)Al 6 1.51 0.97 0.034 52. LP ( 1)Br 8 /113. RY*( 1)Br 8 0.66 4.31 0.048 52. LP ( 1)Br 8 /116. RY*( 4)Br 8 0.86 16.36 0.106 52. LP ( 1)Br 8 /123. BD*( 1)Al 6 -Cl 7 0.90 0.73 0.023 53. LP ( 2)Br 8 / 95. RY*( 1)Al 6 1.57 0.70 0.030 53. LP ( 2)Br 8 /100. RY*( 6)Al 6 0.57 0.59 0.017 53. LP ( 2)Br 8 /121. BD*( 1)Cl 2 -Al 6 2.81 0.34 0.028 53. LP ( 2)Br 8 /122. BD*( 1)Cl 3 -Al 6 2.81 0.34 0.028 53. LP ( 2)Br 8 /123. BD*( 1)Al 6 -Cl 7 6.03 0.42 0.045 54. LP ( 3)Br 8 / 96. RY*( 2)Al 6 0.97 0.70 0.024 54. LP ( 3)Br 8 / 98. RY*( 4)Al 6 1.25 0.71 0.027 54. LP ( 3)Br 8 /121. BD*( 1)Cl 2 -Al 6 5.96 0.34 0.041 54. LP ( 3)Br 8 /122. BD*( 1)Cl 3 -Al 6 5.96 0.34 0.041 117. BD*( 1)Al 1 -Cl 2 / 55. RY*( 1)Al 1 1.28 0.36 0.068 117. BD*( 1)Al 1 -Cl 2 / 56. RY*( 2)Al 1 3.19 0.37 0.108 117. BD*( 1)Al 1 -Cl 2 / 67. RY*( 4)Cl 2 0.65 1.01 0.088 117. BD*( 1)Al 1 -Cl 2 /119. BD*( 1)Al 1 -Br 4 2.79 0.09 0.043 117. BD*( 1)Al 1 -Cl 2 /120. BD*( 1)Al 1 -Cl 5 1.83 0.08 0.034 118. BD*( 1)Al 1 -Cl 3 / 55. RY*( 1)Al 1 1.28 0.36 0.068 118. BD*( 1)Al 1 -Cl 3 / 56. RY*( 2)Al 1 3.19 0.37 0.108 118. BD*( 1)Al 1 -Cl 3 / 76. RY*( 4)Cl 3 0.65 1.01 0.088 118. BD*( 1)Al 1 -Cl 3 /119. BD*( 1)Al 1 -Br 4 2.79 0.09 0.043 118. BD*( 1)Al 1 -Cl 3 /120. BD*( 1)Al 1 -Cl 5 1.83 0.08 0.034 121. BD*( 1)Cl 2 -Al 6 / 67. RY*( 4)Cl 2 0.65 1.01 0.088 121. BD*( 1)Cl 2 -Al 6 / 95. RY*( 1)Al 6 1.28 0.36 0.068 121. BD*( 1)Cl 2 -Al 6 / 96. RY*( 2)Al 6 3.19 0.37 0.108 121. BD*( 1)Cl 2 -Al 6 /123. BD*( 1)Al 6 -Cl 7 1.83 0.08 0.034 121. BD*( 1)Cl 2 -Al 6 /124. BD*( 1)Al 6 -Br 8 2.79 0.09 0.043 122. BD*( 1)Cl 3 -Al 6 / 76. RY*( 4)Cl 3 0.65 1.01 0.088 122. BD*( 1)Cl 3 -Al 6 / 95. RY*( 1)Al 6 1.28 0.36 0.068 122. BD*( 1)Cl 3 -Al 6 / 96. RY*( 2)Al 6 3.19 0.37 0.108 122. BD*( 1)Cl 3 -Al 6 /123. BD*( 1)Al 6 -Cl 7 1.83 0.08 0.034 122. BD*( 1)Cl 3 -Al 6 /124. BD*( 1)Al 6 -Br 8 2.79 0.09 0.043 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Al2Cl4Br2) 1. BD ( 1)Al 1 -Cl 2 1.96823 -0.67336 118(g),122(v),119(g),120(g) 121(g),124(v),56(g),101(v) 123(v) 2. BD ( 1)Al 1 -Cl 3 1.96823 -0.67336 117(g),121(v),119(g),120(g) 122(g),124(v),56(g),101(v) 123(v) 3. BD ( 1)Al 1 -Br 4 1.96926 -0.55256 117(g),118(g),120(g) 4. BD ( 1)Al 1 -Cl 5 1.97669 -0.72692 117(g),118(g),119(g),57(g) 5. BD ( 1)Cl 2 -Al 6 1.96823 -0.67336 122(g),118(v),124(g),123(g) 117(g),119(v),96(g),61(v) 120(v) 6. BD ( 1)Cl 3 -Al 6 1.96823 -0.67336 121(g),117(v),124(g),123(g) 118(g),119(v),96(g),61(v) 120(v) 7. BD ( 1)Al 6 -Cl 7 1.97669 -0.72692 121(g),122(g),124(g),97(g) 8. BD ( 1)Al 6 -Br 8 1.96926 -0.55255 121(g),122(g),123(g) 9. CR ( 1)Al 1 2.00000 -55.60934 10. CR ( 2)Al 1 1.99943 -4.77075 121(v),122(v) 11. CR ( 3)Al 1 1.99993 -2.80158 12. CR ( 4)Al 1 1.99995 -2.79923 13. CR ( 5)Al 1 1.99991 -2.80336 14. CR ( 1)Cl 2 2.00000 -100.72218 15. CR ( 2)Cl 2 1.99979 -10.05818 56(v),96(v),55(v),95(v) 16. CR ( 3)Cl 2 1.99994 -7.28004 17. CR ( 4)Cl 2 1.99998 -7.27720 18. CR ( 5)Cl 2 1.99997 -7.27990 19. CR ( 1)Cl 3 2.00000 -100.72218 20. CR ( 2)Cl 3 1.99979 -10.05818 56(v),96(v),55(v),95(v) 21. CR ( 3)Cl 3 1.99994 -7.28004 22. CR ( 4)Cl 3 1.99998 -7.27720 23. CR ( 5)Cl 3 1.99997 -7.27990 24. CR ( 1)Cl 5 2.00000 -100.87467 25. CR ( 2)Cl 5 1.99977 -9.78155 57(v),60(v),55(v) 26. CR ( 3)Cl 5 1.99998 -7.22191 27. CR ( 4)Cl 5 1.99994 -7.22619 28. CR ( 5)Cl 5 1.99999 -7.22207 29. CR ( 1)Al 6 2.00000 -55.60934 30. CR ( 2)Al 6 1.99943 -4.77075 117(v),118(v) 31. CR ( 3)Al 6 1.99993 -2.80158 32. CR ( 4)Al 6 1.99995 -2.79923 33. CR ( 5)Al 6 1.99991 -2.80336 34. CR ( 1)Cl 7 2.00000 -100.87466 35. CR ( 2)Cl 7 1.99977 -9.78155 97(v),100(v),95(v) 36. CR ( 3)Cl 7 1.99998 -7.22191 37. CR ( 4)Cl 7 1.99994 -7.22619 38. CR ( 5)Cl 7 1.99999 -7.22207 39. LP ( 1)Cl 2 1.98242 -0.80911 56(v),96(v),55(v),95(v) 40. LP ( 2)Cl 2 1.95289 -0.39713 119(v),124(v),120(v),123(v) 41. LP ( 1)Cl 3 1.98242 -0.80911 56(v),96(v),55(v),95(v) 42. LP ( 2)Cl 3 1.95289 -0.39713 119(v),124(v),120(v),123(v) 43. LP ( 1)Br 4 1.97996 -0.62596 59(v),57(v),120(v),85(g) 82(g),55(v) 44. LP ( 2)Br 4 1.92814 -0.31077 120(v),117(v),118(v),55(v) 60(v) 45. LP ( 3)Br 4 1.91961 -0.31209 118(v),117(v),58(v),56(v) 46. LP ( 1)Cl 5 1.98350 -0.89062 57(v),119(v),60(v),55(v) 47. LP ( 2)Cl 5 1.93152 -0.34146 119(v),117(v),118(v),55(v) 85(r),57(v),82(r) 48. LP ( 3)Cl 5 1.92441 -0.34351 118(v),117(v),58(v),56(v) 49. LP ( 1)Cl 7 1.98350 -0.89062 97(v),124(v),100(v),95(v) 50. LP ( 2)Cl 7 1.93152 -0.34146 124(v),122(v),121(v),95(v) 116(r),97(v),113(r) 51. LP ( 3)Cl 7 1.92441 -0.34351 121(v),122(v),98(v),96(v) 52. LP ( 1)Br 8 1.97996 -0.62596 99(v),97(v),123(v),116(g) 113(g),95(v) 53. LP ( 2)Br 8 1.92814 -0.31077 123(v),122(v),121(v),95(v) 100(v) 54. LP ( 3)Br 8 1.91961 -0.31209 121(v),122(v),98(v),96(v) 55. RY*( 1)Al 1 0.02588 0.38562 56. RY*( 2)Al 1 0.02302 0.39085 57. RY*( 3)Al 1 0.02014 0.37406 58. RY*( 4)Al 1 0.00827 0.40264 59. RY*( 5)Al 1 0.00520 0.34103 60. RY*( 6)Al 1 0.00311 0.28361 61. RY*( 7)Al 1 0.00206 0.20988 62. RY*( 8)Al 1 0.00187 0.37001 63. RY*( 9)Al 1 0.00068 0.19469 64. RY*( 1)Cl 2 0.00039 0.75269 65. RY*( 2)Cl 2 0.00035 0.76800 66. RY*( 3)Cl 2 0.00026 0.80491 67. RY*( 4)Cl 2 0.00026 1.03305 68. RY*( 5)Cl 2 0.00018 0.69481 69. RY*( 6)Cl 2 0.00014 0.67222 70. RY*( 7)Cl 2 0.00014 0.63289 71. RY*( 8)Cl 2 0.00005 0.52081 72. RY*( 9)Cl 2 0.00002 0.77040 73. RY*( 1)Cl 3 0.00039 0.75269 74. RY*( 2)Cl 3 0.00035 0.76800 75. RY*( 3)Cl 3 0.00026 0.80491 76. RY*( 4)Cl 3 0.00026 1.03305 77. RY*( 5)Cl 3 0.00018 0.69481 78. RY*( 6)Cl 3 0.00014 0.67222 79. RY*( 7)Cl 3 0.00014 0.63289 80. RY*( 8)Cl 3 0.00005 0.52081 81. RY*( 9)Cl 3 0.00002 0.77040 82. RY*( 1)Br 4 0.00007 3.68629 83. RY*( 2)Br 4 0.00005 0.79923 84. RY*( 3)Br 4 0.00004 0.55473 85. RY*( 4)Br 4 0.00001 15.73628 86. RY*( 1)Cl 5 0.00027 0.79671 87. RY*( 2)Cl 5 0.00015 0.89364 88. RY*( 3)Cl 5 0.00011 0.64759 89. RY*( 4)Cl 5 0.00012 0.57405 90. RY*( 5)Cl 5 0.00007 0.75579 91. RY*( 6)Cl 5 0.00004 0.71851 92. RY*( 7)Cl 5 0.00001 0.73714 93. RY*( 8)Cl 5 0.00001 0.84350 94. RY*( 9)Cl 5 0.00000 0.81854 95. RY*( 1)Al 6 0.02588 0.38562 96. RY*( 2)Al 6 0.02302 0.39085 97. RY*( 3)Al 6 0.02014 0.37406 98. RY*( 4)Al 6 0.00827 0.40264 99. RY*( 5)Al 6 0.00520 0.34103 100. RY*( 6)Al 6 0.00311 0.28361 101. RY*( 7)Al 6 0.00206 0.20988 102. RY*( 8)Al 6 0.00187 0.37001 103. RY*( 9)Al 6 0.00068 0.19469 104. RY*( 1)Cl 7 0.00027 0.79671 105. RY*( 2)Cl 7 0.00015 0.89364 106. RY*( 3)Cl 7 0.00011 0.64759 107. RY*( 4)Cl 7 0.00012 0.57405 108. RY*( 5)Cl 7 0.00007 0.75579 109. RY*( 6)Cl 7 0.00004 0.71852 110. RY*( 7)Cl 7 0.00001 0.73714 111. RY*( 8)Cl 7 0.00001 0.84350 112. RY*( 9)Cl 7 0.00000 0.81854 113. RY*( 1)Br 8 0.00007 3.68633 114. RY*( 2)Br 8 0.00005 0.79926 115. RY*( 3)Br 8 0.00004 0.55473 116. RY*( 4)Br 8 0.00001 15.73622 117. BD*( 1)Al 1 -Cl 2 0.13490 0.02572 121(g),118(g),122(v),56(g) 119(g),120(g),55(g),67(g) 118. BD*( 1)Al 1 -Cl 3 0.13490 0.02572 122(g),121(v),117(g),56(g) 119(g),120(g),55(g),76(g) 119. BD*( 1)Al 1 -Br 4 0.07480 0.11256 120. BD*( 1)Al 1 -Cl 5 0.07896 0.10880 121. BD*( 1)Cl 2 -Al 6 0.13490 0.02572 118(v),117(g),122(g),96(g) 124(g),123(g),95(g),67(g) 122. BD*( 1)Cl 3 -Al 6 0.13490 0.02572 118(g),121(g),117(v),96(g) 124(g),123(g),95(g),76(g) 123. BD*( 1)Al 6 -Cl 7 0.07896 0.10880 124. BD*( 1)Al 6 -Br 8 0.07480 0.11256 ------------------------------- Total Lewis 162.96690 ( 99.3701%) Valence non-Lewis 0.84712 ( 0.5165%) Rydberg non-Lewis 0.18598 ( 0.1134%) ------------------------------- Total unit 1 164.00000 (100.0000%) Charge unit 1 0.00000 1 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=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000049566 -0.000016150 -0.000000474 2 17 0.000000372 -0.000000106 -0.000105289 3 17 -0.000000171 0.000000069 0.000105452 4 35 0.000027169 0.000006061 0.000000019 5 17 0.000019359 -0.000014962 0.000000049 6 13 -0.000048835 0.000017009 0.000000302 7 17 -0.000019326 0.000014956 -0.000000034 8 35 -0.000028134 -0.000006878 -0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105452 RMS 0.000035595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072396 RMS 0.000027909 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 0.10135 0.11440 0.11441 0.13519 Eigenvalues --- 0.13519 0.13590 0.13590 0.14716 0.14716 Eigenvalues --- 0.14870 0.15697 0.16102 0.16742 0.18098 Eigenvalues --- 0.25000 0.25735 0.25735 RFO step: Lambda=-1.77794760D-07 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00026650 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34353 -0.00007 0.00000 -0.00049 -0.00049 4.34304 R2 4.34354 -0.00007 0.00000 -0.00049 -0.00049 4.34305 R3 4.29857 -0.00002 0.00000 -0.00020 -0.00020 4.29836 R4 3.95674 -0.00002 0.00000 -0.00007 -0.00007 3.95667 R5 4.34354 -0.00007 0.00000 -0.00049 -0.00049 4.34305 R6 4.34353 -0.00007 0.00000 -0.00049 -0.00049 4.34304 R7 3.95674 -0.00002 0.00000 -0.00007 -0.00007 3.95667 R8 4.29858 -0.00002 0.00000 -0.00022 -0.00022 4.29836 A1 1.57362 0.00000 0.00000 -0.00004 -0.00004 1.57358 A2 1.92916 -0.00001 0.00000 -0.00007 -0.00007 1.92908 A3 1.91731 -0.00001 0.00000 -0.00003 -0.00003 1.91727 A4 1.92915 -0.00001 0.00000 -0.00007 -0.00007 1.92908 A5 1.91730 -0.00001 0.00000 -0.00003 -0.00003 1.91727 A6 2.12002 0.00003 0.00000 0.00018 0.00018 2.12020 A7 1.56797 0.00000 0.00000 0.00004 0.00004 1.56801 A8 1.56797 0.00000 0.00000 0.00004 0.00004 1.56801 A9 1.57362 0.00000 0.00000 -0.00004 -0.00004 1.57358 A10 1.91730 -0.00001 0.00000 -0.00003 -0.00003 1.91727 A11 1.92915 -0.00001 0.00000 -0.00007 -0.00007 1.92908 A12 1.91731 -0.00001 0.00000 -0.00003 -0.00003 1.91727 A13 1.92916 -0.00001 0.00000 -0.00007 -0.00007 1.92908 A14 2.12002 0.00003 0.00000 0.00018 0.00018 2.12020 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 1.95583 -0.00001 0.00000 -0.00011 -0.00011 1.95572 D3 -1.94131 0.00001 0.00000 0.00005 0.00005 -1.94126 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.95583 0.00002 0.00000 0.00011 0.00011 -1.95573 D6 1.94131 -0.00001 0.00000 -0.00005 -0.00005 1.94126 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -1.94132 0.00001 0.00000 0.00006 0.00006 -1.94126 D9 1.95582 -0.00001 0.00000 -0.00010 -0.00010 1.95573 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 1.94132 -0.00001 0.00000 -0.00006 -0.00006 1.94126 D12 -1.95582 0.00001 0.00000 0.00010 0.00010 -1.95572 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.000729 0.001800 YES RMS Displacement 0.000267 0.001200 YES Predicted change in Energy=-8.889700D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2985 -DE/DX = -0.0001 ! ! R2 R(1,3) 2.2985 -DE/DX = -0.0001 ! ! R3 R(1,4) 2.2747 -DE/DX = 0.0 ! ! R4 R(1,5) 2.0938 -DE/DX = 0.0 ! ! R5 R(2,6) 2.2985 -DE/DX = -0.0001 ! ! R6 R(3,6) 2.2985 -DE/DX = -0.0001 ! ! R7 R(6,7) 2.0938 -DE/DX = 0.0 ! ! R8 R(6,8) 2.2747 -DE/DX = 0.0 ! ! A1 A(2,1,3) 90.1619 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.5325 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.8536 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.5323 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.8532 -DE/DX = 0.0 ! ! A6 A(4,1,5) 121.4682 -DE/DX = 0.0 ! ! A7 A(1,2,6) 89.8382 -DE/DX = 0.0 ! ! A8 A(1,3,6) 89.8381 -DE/DX = 0.0 ! ! A9 A(2,6,3) 90.1618 -DE/DX = 0.0 ! ! A10 A(2,6,7) 109.8533 -DE/DX = 0.0 ! ! A11 A(2,6,8) 110.5322 -DE/DX = 0.0 ! ! A12 A(3,6,7) 109.8535 -DE/DX = 0.0 ! ! A13 A(3,6,8) 110.5325 -DE/DX = 0.0 ! ! A14 A(7,6,8) 121.4683 -DE/DX = 0.0 ! ! D1 D(3,1,2,6) 0.0003 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) 112.0609 -DE/DX = 0.0 ! ! D3 D(5,1,2,6) -111.2286 -DE/DX = 0.0 ! ! D4 D(2,1,3,6) -0.0003 -DE/DX = 0.0 ! ! D5 D(4,1,3,6) -112.0611 -DE/DX = 0.0 ! ! D6 D(5,1,3,6) 111.2289 -DE/DX = 0.0 ! ! D7 D(1,2,6,3) -0.0003 -DE/DX = 0.0 ! ! D8 D(1,2,6,7) -111.2294 -DE/DX = 0.0 ! ! D9 D(1,2,6,8) 112.0605 -DE/DX = 0.0 ! ! D10 D(1,3,6,2) 0.0003 -DE/DX = 0.0 ! ! D11 D(1,3,6,7) 111.2292 -DE/DX = 0.0 ! ! D12 D(1,3,6,8) -112.0603 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.504399 0.608987 0.000004 2 17 0 -0.000003 -0.000008 1.627578 3 17 0 -0.000001 -0.000008 -1.627579 4 35 0 -3.292525 -0.797029 0.000000 5 17 0 -1.749050 2.688462 -0.000002 6 13 0 1.504400 -0.608993 -0.000004 7 17 0 1.749066 -2.688466 0.000001 8 35 0 3.292518 0.797041 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 2.298495 0.000000 3 Cl 2.298503 3.255157 0.000000 4 Br 2.274703 3.758318 3.758320 0.000000 5 Cl 2.093817 3.596672 3.596672 3.811950 0.000000 6 Al 3.245974 2.298503 2.298496 4.800609 4.632294 7 Cl 4.632303 3.596673 3.596673 5.384717 6.414684 8 Br 4.800602 3.758323 3.758322 6.775238 5.384690 6 7 8 6 Al 0.000000 7 Cl 2.093817 0.000000 8 Br 2.274708 3.811955 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.504399 -0.608987 -0.000004 2 17 0 -0.000003 0.000008 -1.627578 3 17 0 -0.000001 0.000008 1.627579 4 35 0 -3.292525 0.797029 0.000000 5 17 0 -1.749050 -2.688462 0.000002 6 13 0 1.504400 0.608993 0.000004 7 17 0 1.749066 2.688466 -0.000001 8 35 0 3.292518 -0.797041 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6238173 0.2262909 0.1890735 1\1\GINC-CX1-132-1-1\FOpt\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\18-May-2018 \0\\# opt b3lyp/gen pop=(nbo,full) geom=connectivity gfinput pseudo=re ad\\Title Card Required\\0,1\Al,-1.504399,0.608987,0.000004\Cl,-0.0000 03,-0.000008,1.627578\Cl,-0.000001,-0.000008,-1.627579\Br,-3.292525,-0 .797029,0.0000000074\Cl,-1.74905,2.688462,-0.000002\Al,1.5044,-0.60899 3,-0.000004\Cl,1.749066,-2.688466,0.000001\Br,3.292518,0.797041,0.0000 01\\Version=ES64L-G09RevD.01\State=1-A\HF=-2352.4162984\RMSD=4.773e-09 \RMSF=3.559e-05\Dipole=-0.0000055,-0.0000113,0.0000014\Quadrupole=-4.0 770648,-2.2972681,6.374333,0.2588588,-0.0000292,0.0000155\PG=C01 [X(Al 2Br2Cl4)]\\@ THE BEST WAY TO CONVINCE A FOOL THAT HE IS WRONG IS TO LET HIM HAVE HIS OWN WAY. JOSH BILLINGS Job cpu time: 0 days 0 hours 0 minutes 56.5 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Fri May 18 14:38:29 2018.