Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5060. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 03-May-2019 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\yj2117\Desktop\3rdyearlab\day2\Al\AL_GEN_OPT_freq.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # freq b3lyp/gen pop=(nbo,full) geom=connectivity gfinput pseudo=read --------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=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; --------------- al_gen_opt_freq --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0. -1.73346 0.00005 Al 0. 1.73346 0.00005 Br 1.78657 0. -0.00026 Br -1.78657 0. -0.00026 Cl 0. 2.75261 -1.82856 Cl 0. 2.75189 1.82907 Cl 0. -2.75261 -1.82856 Cl 0. -2.75189 1.82907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 -1.733455 0.000050 2 13 0 0.000000 1.733455 0.000050 3 35 0 1.786572 0.000000 -0.000262 4 35 0 -1.786572 0.000000 -0.000262 5 17 0 0.000000 2.752611 -1.828564 6 17 0 0.000000 2.751887 1.829066 7 17 0 0.000000 -2.752611 -1.828564 8 17 0 0.000000 -2.751887 1.829066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.466910 0.000000 3 Br 2.489318 2.489318 0.000000 4 Br 2.489318 2.489318 3.573144 0.000000 5 Cl 4.844442 2.093444 3.756514 3.756514 0.000000 6 Cl 4.843923 2.093443 3.756483 3.756483 3.657630 7 Cl 2.093444 4.844442 3.756514 3.756514 5.505222 8 Cl 2.093443 4.843923 3.756483 3.756483 6.608915 6 7 8 6 Cl 0.000000 7 Cl 6.608915 0.000000 8 Cl 5.503774 3.657630 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Cl4),SGV'(Br2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.733455 0.000050 2 13 0 0.000000 -1.733455 0.000050 3 35 0 -1.786572 0.000000 -0.000262 4 35 0 1.786572 0.000000 -0.000262 5 17 0 0.000000 -2.752611 -1.828564 6 17 0 0.000000 -2.751887 1.829066 7 17 0 0.000000 2.752611 -1.828564 8 17 0 0.000000 2.751887 1.829066 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5201451 0.2991271 0.2928919 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 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 21 symmetry adapted cartesian basis functions of B1 symmetry. There are 44 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 21 symmetry adapted basis functions of B1 symmetry. There are 41 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 750.0337921218 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= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.03D-03 NBF= 45 17 21 41 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 21 41 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B2) (B2) (A1) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (A1) (B2) (B2) (B1) (B1) (A1) (A1) (B2) (A2) (B1) (B2) (A2) (A1) (B1) Virtual (A1) (B2) (B1) (B2) (A1) (A1) (A2) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (B2) (B1) (B1) (A1) (A2) (A1) (A2) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (A2) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=37822348. 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) = -2352.40630798 A.U. after 12 cycles NFock= 12 Conv=0.45D-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= 679 LenP2D= 3980. 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=37753980. 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= 9.52D+01 3.63D+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= 1.07D+01 8.41D-01. 15 vectors produced by pass 2 Test12= 2.52D-14 6.67D-09 XBig12= 1.57D-01 1.07D-01. 15 vectors produced by pass 3 Test12= 2.52D-14 6.67D-09 XBig12= 1.13D-02 2.14D-02. 15 vectors produced by pass 4 Test12= 2.52D-14 6.67D-09 XBig12= 1.33D-04 3.23D-03. 15 vectors produced by pass 5 Test12= 2.52D-14 6.67D-09 XBig12= 4.24D-07 1.53D-04. 10 vectors produced by pass 6 Test12= 2.52D-14 6.67D-09 XBig12= 7.36D-10 5.82D-06. 4 vectors produced by pass 7 Test12= 2.52D-14 6.67D-09 XBig12= 1.93D-12 2.81D-07. 2 vectors produced by pass 8 Test12= 2.52D-14 6.67D-09 XBig12= 5.18D-15 1.24D-08. InvSVY: IOpt=1 It= 1 EMax= 2.18D-15 Solved reduced A of dimension 106 with 15 vectors. Isotropic polarizability for W= 0.000000 107.06 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 (B2) (B2) (A1) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (B2) (B1) (B1) (A1) (A1) (B1) (B2) (A2) (A2) (B2) (B1) (A1) Virtual (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (B2) (A2) (B1) (B1) (A1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (A2) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.53735-101.53735-101.53734-101.53734 -56.15906 Alpha occ. eigenvalues -- -56.15905 -9.47114 -9.47112 -9.47109 -9.47109 Alpha occ. eigenvalues -- -7.23077 -7.23077 -7.23075 -7.23075 -7.22607 Alpha occ. eigenvalues -- -7.22606 -7.22604 -7.22604 -7.22588 -7.22586 Alpha occ. eigenvalues -- -7.22586 -7.22585 -4.24814 -4.24814 -2.80225 Alpha occ. eigenvalues -- -2.80225 -2.80142 -2.80142 -2.79925 -2.79924 Alpha occ. eigenvalues -- -0.85444 -0.84201 -0.83147 -0.83135 -0.83025 Alpha occ. eigenvalues -- -0.82359 -0.49395 -0.48451 -0.43059 -0.42575 Alpha occ. eigenvalues -- -0.41812 -0.40559 -0.40316 -0.38052 -0.37062 Alpha occ. eigenvalues -- -0.36916 -0.35835 -0.35661 -0.35471 -0.34942 Alpha occ. eigenvalues -- -0.34690 -0.34239 -0.33788 -0.33500 Alpha virt. eigenvalues -- -0.06866 -0.06245 -0.03018 0.01473 0.01666 Alpha virt. eigenvalues -- 0.02758 0.02922 0.04715 0.08945 0.11972 Alpha virt. eigenvalues -- 0.13534 0.14951 0.16251 0.17930 0.18188 Alpha virt. eigenvalues -- 0.21436 0.32016 0.32839 0.32972 0.33800 Alpha virt. eigenvalues -- 0.34031 0.34116 0.34780 0.41248 0.43200 Alpha virt. eigenvalues -- 0.43428 0.43574 0.45081 0.45510 0.46125 Alpha virt. eigenvalues -- 0.48467 0.50128 0.50687 0.53933 0.55140 Alpha virt. eigenvalues -- 0.55991 0.57300 0.59706 0.60593 0.61069 Alpha virt. eigenvalues -- 0.61897 0.62566 0.62891 0.64005 0.67435 Alpha virt. eigenvalues -- 0.68135 0.68425 0.79571 0.84946 0.85002 Alpha virt. eigenvalues -- 0.85079 0.85220 0.85303 0.85404 0.85560 Alpha virt. eigenvalues -- 0.86536 0.89334 0.90278 0.91714 0.92673 Alpha virt. eigenvalues -- 0.94964 0.95382 0.98986 1.01984 1.20468 Alpha virt. eigenvalues -- 1.21261 1.27167 1.27697 19.05613 19.81319 Molecular Orbital Coefficients: 1 2 3 4 5 (B2)--O (B2)--O (A1)--O (A1)--O (A1)--O Eigenvalues -- -101.53735-101.53735-101.53734-101.53734 -56.15906 1 1 Al 1S 0.00000 0.00000 0.00000 0.00000 0.70514 2 2S -0.00001 -0.00005 -0.00002 -0.00001 0.00774 3 2PX 0.00000 0.00000 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-0.00125 -0.00001 0.00000 0.00000 0.00000 117 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 118 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4PZ -0.00759 0.00002 0.00000 0.00000 0.00000 120 5D 0 0.00002 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 106 107 108 109 110 106 5D-2 0.00032 107 8 Cl 1S 0.00000 2.16356 108 2S 0.00000 -0.16755 2.40730 109 2PX 0.00000 0.00000 0.00000 2.11794 110 2PY 0.00000 0.00000 0.00000 0.00000 2.11295 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00105 -0.16614 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 -0.10928 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 -0.10505 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4S 0.00000 0.00271 -0.07786 0.00000 0.00000 117 4PX 0.00000 0.00000 0.00000 -0.01626 0.00000 118 4PY 0.00000 0.00000 0.00000 0.00000 -0.01455 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 2.10137 112 3S 0.00000 1.15327 113 3PX 0.00000 0.00000 1.00566 114 3PY 0.00000 0.00000 0.00000 0.97420 115 3PZ -0.09464 0.00000 0.00000 0.00000 0.88663 116 4S 0.00000 0.40530 0.00000 0.00000 0.00000 117 4PX 0.00000 0.00000 0.33347 0.00000 0.00000 118 4PY 0.00000 0.00000 0.00000 0.29205 0.00000 119 4PZ -0.01131 0.00000 0.00000 0.00000 0.22309 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 0.24137 117 4PX 0.00000 0.28573 118 4PY 0.00000 0.00000 0.23127 119 4PZ 0.00000 0.00000 0.00000 0.15186 120 5D 0 0.00000 0.00000 0.00000 0.00000 0.00164 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 0.00089 122 5D-1 0.00000 0.00169 123 5D+2 0.00000 0.00000 0.00034 124 5D-2 0.00000 0.00000 0.00000 0.00032 Gross orbital populations: 1 1 1 Al 1S 1.99970 2 2S 1.99563 3 2PX 1.98723 4 2PY 1.98736 5 2PZ 1.98852 6 3S 0.83023 7 3PX 0.34424 8 3PY 0.42107 9 3PZ 0.51070 10 4S -0.02759 11 4PX 0.04674 12 4PY 0.05898 13 4PZ 0.03880 14 5D 0 0.09734 15 5D+1 0.04863 16 5D-1 0.08569 17 5D+2 0.02419 18 5D-2 0.07201 19 2 Al 1S 1.99970 20 2S 1.99563 21 2PX 1.98723 22 2PY 1.98736 23 2PZ 1.98852 24 3S 0.83023 25 3PX 0.34424 26 3PY 0.42107 27 3PZ 0.51070 28 4S -0.02759 29 4PX 0.04674 30 4PY 0.05898 31 4PZ 0.03880 32 5D 0 0.09734 33 5D+1 0.04863 34 5D-1 0.08569 35 5D+2 0.02419 36 5D-2 0.07201 37 3 Br 1S 0.48297 38 2S 1.48987 39 3PX 0.90874 40 3PY 0.88744 41 3PZ 1.01215 42 4PX 0.73987 43 4PY 0.69406 44 4PZ 0.90881 45 4 Br 1S 0.48297 46 2S 1.48987 47 3PX 0.90874 48 3PY 0.88744 49 3PZ 1.01215 50 4PX 0.73987 51 4PY 0.69406 52 4PZ 0.90881 53 5 Cl 1S 1.99965 54 2S 1.99703 55 2PX 1.99164 56 2PY 1.99114 57 2PZ 1.99035 58 3S 1.40971 59 3PX 1.25936 60 3PY 1.22961 61 3PZ 1.15306 62 4S 0.52434 63 4PX 0.63696 64 4PY 0.55396 65 4PZ 0.43503 66 5D 0 0.00402 67 5D+1 0.00158 68 5D-1 0.00451 69 5D+2 0.00072 70 5D-2 0.00062 71 6 Cl 1S 1.99965 72 2S 1.99703 73 2PX 1.99164 74 2PY 1.99115 75 2PZ 1.99035 76 3S 1.40971 77 3PX 1.25936 78 3PY 1.22967 79 3PZ 1.15301 80 4S 0.52434 81 4PX 0.63696 82 4PY 0.55404 83 4PZ 0.43494 84 5D 0 0.00402 85 5D+1 0.00159 86 5D-1 0.00451 87 5D+2 0.00072 88 5D-2 0.00062 89 7 Cl 1S 1.99965 90 2S 1.99703 91 2PX 1.99164 92 2PY 1.99114 93 2PZ 1.99035 94 3S 1.40971 95 3PX 1.25936 96 3PY 1.22961 97 3PZ 1.15306 98 4S 0.52434 99 4PX 0.63696 100 4PY 0.55396 101 4PZ 0.43503 102 5D 0 0.00402 103 5D+1 0.00158 104 5D-1 0.00451 105 5D+2 0.00072 106 5D-2 0.00062 107 8 Cl 1S 1.99965 108 2S 1.99703 109 2PX 1.99164 110 2PY 1.99115 111 2PZ 1.99035 112 3S 1.40971 113 3PX 1.25936 114 3PY 1.22967 115 3PZ 1.15301 116 4S 0.52434 117 4PX 0.63696 118 4PY 0.55404 119 4PZ 0.43494 120 5D 0 0.00402 121 5D+1 0.00159 122 5D-1 0.00451 123 5D+2 0.00072 124 5D-2 0.00062 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.303495 -0.036927 0.213348 0.213348 -0.004219 -0.004220 2 Al -0.036927 11.303495 0.213348 0.213348 0.412330 0.412328 3 Br 0.213348 0.213348 6.815830 -0.047328 -0.017818 -0.017821 4 Br 0.213348 0.213348 -0.047328 6.815830 -0.017818 -0.017821 5 Cl -0.004219 0.412330 -0.017818 -0.017818 16.828079 -0.017301 6 Cl -0.004220 0.412328 -0.017821 -0.017821 -0.017301 16.828087 7 Cl 0.412330 -0.004219 -0.017818 -0.017818 0.000047 -0.000001 8 Cl 0.412328 -0.004220 -0.017821 -0.017821 -0.000001 0.000048 7 8 1 Al 0.412330 0.412328 2 Al -0.004219 -0.004220 3 Br -0.017818 -0.017821 4 Br -0.017818 -0.017821 5 Cl 0.000047 -0.000001 6 Cl -0.000001 0.000048 7 Cl 16.828079 -0.017301 8 Cl -0.017301 16.828087 Mulliken charges: 1 1 Al 0.490517 2 Al 0.490517 3 Br -0.123920 4 Br -0.123920 5 Cl -0.183299 6 Cl -0.183298 7 Cl -0.183299 8 Cl -0.183298 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.490517 2 Al 0.490517 3 Br -0.123920 4 Br -0.123920 5 Cl -0.183299 6 Cl -0.183298 7 Cl -0.183299 8 Cl -0.183298 APT charges: 1 1 Al 1.848093 2 Al 1.848093 3 Br -0.671990 4 Br -0.671990 5 Cl -0.588056 6 Cl -0.588046 7 Cl -0.588056 8 Cl -0.588046 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.848093 2 Al 1.848093 3 Br -0.671990 4 Br -0.671990 5 Cl -0.588056 6 Cl -0.588046 7 Cl -0.588056 8 Cl -0.588046 Electronic spatial extent (au): = 3338.5284 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0005 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -104.1857 YY= -115.7040 ZZ= -114.1684 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.1670 YY= -4.3513 ZZ= -2.8157 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0216 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0059 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0032 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -708.5460 YYYY= -2991.2151 ZZZZ= -1154.9898 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -580.3102 XXZZ= -317.4687 YYZZ= -710.1838 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.500337921218D+02 E-N=-7.084742720990D+03 KE= 2.329846334901D+03 Symmetry A1 KE= 1.052668404794D+03 Symmetry A2 KE= 1.121264328228D+02 Symmetry B1 KE= 1.143786981080D+02 Symmetry B2 KE= 1.050672799176D+03 Orbital energies and kinetic energies (alpha): 1 2 1 (B2)--O -101.537353 137.059472 2 (B2)--O -101.537347 137.060138 3 (A1)--O -101.537338 137.061561 4 (A1)--O -101.537336 137.061811 5 (A1)--O -56.159056 79.223571 6 (B2)--O -56.159051 79.224092 7 (B2)--O -9.471141 21.702458 8 (B2)--O -9.471121 21.704655 9 (A1)--O -9.471095 21.708254 10 (A1)--O -9.471092 21.708606 11 (A1)--O -7.230774 20.533613 12 (B2)--O -7.230772 20.533991 13 (B2)--O -7.230753 20.536782 14 (A1)--O -7.230752 20.537083 15 (A2)--O -7.226066 20.544122 16 (B1)--O -7.226061 20.545028 17 (B1)--O -7.226040 20.548586 18 (A2)--O -7.226036 20.549274 19 (B2)--O -7.225879 20.541851 20 (A1)--O -7.225860 20.545311 21 (A1)--O -7.225856 20.545741 22 (B2)--O -7.225849 20.546883 23 (A1)--O -4.248145 10.837577 24 (B2)--O -4.248142 10.838488 25 (B1)--O -2.802249 9.814948 26 (A2)--O -2.802248 9.815649 27 (B2)--O -2.801421 9.807236 28 (A1)--O -2.801419 9.807358 29 (B2)--O -2.799249 9.803325 30 (A1)--O -2.799240 9.804499 31 (A1)--O -0.854436 1.559627 32 (B2)--O -0.842014 2.989410 33 (A1)--O -0.831473 3.117404 34 (B2)--O -0.831347 3.119796 35 (A1)--O -0.830253 1.915337 36 (B1)--O -0.823595 0.484332 37 (B2)--O -0.493951 1.509529 38 (A1)--O -0.484510 1.326218 39 (A2)--O -0.430587 0.845242 40 (A1)--O -0.425750 1.626446 41 (A1)--O -0.418122 1.816313 42 (B2)--O -0.405595 2.324979 43 (B2)--O -0.403157 1.619479 44 (B1)--O -0.380519 1.064157 45 (B1)--O -0.370618 1.104149 46 (A1)--O -0.369163 1.419286 47 (A1)--O -0.358348 2.103422 48 (B1)--O -0.356614 1.789309 49 (B2)--O -0.354712 2.079867 50 (A2)--O -0.349424 2.258494 51 (A2)--O -0.346900 2.050436 52 (B2)--O -0.342395 2.333971 53 (B1)--O -0.337884 1.838840 54 (A1)--O -0.335000 2.075166 55 (A1)--V -0.068659 1.796143 56 (B2)--V -0.062455 2.029812 57 (B1)--V -0.030180 1.267139 58 (B2)--V 0.014730 1.223635 59 (A1)--V 0.016657 1.195621 60 (A2)--V 0.027579 1.407179 61 (A1)--V 0.029216 1.020291 62 (B2)--V 0.047151 1.171087 63 (A1)--V 0.089451 1.056977 64 (A2)--V 0.119720 0.917117 65 (B2)--V 0.135344 1.420085 66 (B1)--V 0.149509 1.063192 67 (A1)--V 0.162513 1.587434 68 (A1)--V 0.179300 1.404693 69 (B2)--V 0.181882 1.570909 70 (B2)--V 0.214363 1.032251 71 (A1)--V 0.320163 1.371031 72 (B2)--V 0.328393 1.617197 73 (A1)--V 0.329723 1.722270 74 (A1)--V 0.338003 1.750325 75 (B1)--V 0.340305 1.718007 76 (B2)--V 0.341158 1.699364 77 (A2)--V 0.347803 1.665475 78 (B2)--V 0.412479 1.499948 79 (A2)--V 0.431996 1.395467 80 (B1)--V 0.434282 1.593125 81 (B1)--V 0.435741 1.823185 82 (A1)--V 0.450813 1.562337 83 (A2)--V 0.455102 2.429730 84 (A1)--V 0.461252 2.318168 85 (B2)--V 0.484673 2.624904 86 (A1)--V 0.501276 2.452715 87 (B1)--V 0.506868 1.998367 88 (B2)--V 0.539334 1.920001 89 (A2)--V 0.551404 2.525407 90 (B1)--V 0.559914 1.820002 91 (A1)--V 0.573002 2.114346 92 (B2)--V 0.597064 2.680615 93 (A1)--V 0.605934 2.533032 94 (B2)--V 0.610694 2.892016 95 (A1)--V 0.618967 3.329257 96 (A2)--V 0.625655 1.476117 97 (B1)--V 0.628910 1.895589 98 (B2)--V 0.640049 2.655864 99 (A1)--V 0.674355 2.084496 100 (A1)--V 0.681354 2.773599 101 (B2)--V 0.684248 3.131749 102 (B2)--V 0.795707 2.267748 103 (A2)--V 0.849459 2.625239 104 (A1)--V 0.850022 2.628191 105 (B1)--V 0.850792 2.622901 106 (B2)--V 0.852196 2.628868 107 (A2)--V 0.853031 2.627888 108 (B1)--V 0.854044 2.627599 109 (A1)--V 0.855604 2.634160 110 (B2)--V 0.865357 2.635081 111 (A1)--V 0.893341 2.728965 112 (B2)--V 0.902779 2.790295 113 (B1)--V 0.917137 2.675264 114 (A2)--V 0.926729 2.686242 115 (A2)--V 0.949639 2.646654 116 (B1)--V 0.953816 2.639073 117 (A1)--V 0.989863 2.754169 118 (B2)--V 1.019839 2.723095 119 (A1)--V 1.204683 3.084694 120 (B2)--V 1.212615 3.096357 121 (B2)--V 1.271671 3.219611 122 (A1)--V 1.276966 3.210049 123 (B1)--V 19.056127 4.371953 124 (A1)--V 19.813185 4.448642 Total kinetic energy from orbitals= 2.329846334901D+03 Exact polarizability: 90.437 0.000 125.365 0.000 0.000 105.378 Approx polarizability: 133.309 0.000 155.096 0.000 0.000 148.815 ******************************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: al_gen_opt_freq Storage needed: 46708 in NPA, 61958 in NBO ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Al 1 S Cor( 1S) 2.00000 -55.58455 2 Al 1 S Cor( 2S) 1.99963 -4.78839 3 Al 1 S Val( 3S) 0.63826 -0.23637 4 Al 1 S Ryd( 4S) 0.00157 0.19029 5 Al 1 px Cor( 2p) 1.99994 -2.80050 6 Al 1 px Val( 3p) 0.32324 -0.05252 7 Al 1 px Ryd( 4p) 0.00532 0.18556 8 Al 1 py Cor( 2p) 1.99994 -2.79873 9 Al 1 py Val( 3p) 0.33048 -0.04496 10 Al 1 py Ryd( 4p) 0.00487 0.21853 11 Al 1 pz Cor( 2p) 1.99997 -2.79516 12 Al 1 pz Val( 3p) 0.33161 -0.03524 13 Al 1 pz Ryd( 4p) 0.00782 0.17622 14 Al 1 dxy Ryd( 3d) 0.01189 0.54362 15 Al 1 dxz Ryd( 3d) 0.00952 0.45207 16 Al 1 dyz Ryd( 3d) 0.01346 0.63595 17 Al 1 dx2y2 Ryd( 3d) 0.00410 0.44745 18 Al 1 dz2 Ryd( 3d) 0.01606 0.60641 19 Al 2 S Cor( 1S) 2.00000 -55.58455 20 Al 2 S Cor( 2S) 1.99963 -4.78839 21 Al 2 S Val( 3S) 0.63826 -0.23637 22 Al 2 S Ryd( 4S) 0.00157 0.19029 23 Al 2 px Cor( 2p) 1.99994 -2.80050 24 Al 2 px Val( 3p) 0.32324 -0.05252 25 Al 2 px Ryd( 4p) 0.00532 0.18556 26 Al 2 py Cor( 2p) 1.99994 -2.79873 27 Al 2 py Val( 3p) 0.33048 -0.04496 28 Al 2 py Ryd( 4p) 0.00487 0.21853 29 Al 2 pz Cor( 2p) 1.99997 -2.79516 30 Al 2 pz Val( 3p) 0.33161 -0.03524 31 Al 2 pz Ryd( 4p) 0.00782 0.17622 32 Al 2 dxy Ryd( 3d) 0.01189 0.54362 33 Al 2 dxz Ryd( 3d) 0.00952 0.45207 34 Al 2 dyz Ryd( 3d) 0.01346 0.63595 35 Al 2 dx2y2 Ryd( 3d) 0.00410 0.44745 36 Al 2 dz2 Ryd( 3d) 0.01606 0.60641 37 Br 3 S Val( 4S) 1.86913 -0.75353 38 Br 3 S Ryd( 5S) 0.00016 19.06342 39 Br 3 px Val( 4p) 1.79456 -0.37434 40 Br 3 px Ryd( 5p) 0.00024 0.60003 41 Br 3 py Val( 4p) 1.71280 -0.36803 42 Br 3 py Ryd( 5p) 0.00009 0.65746 43 Br 3 pz Val( 4p) 1.94912 -0.35543 44 Br 3 pz Ryd( 5p) 0.00014 0.54971 45 Br 4 S Val( 4S) 1.86913 -0.75353 46 Br 4 S Ryd( 5S) 0.00016 19.06342 47 Br 4 px Val( 4p) 1.79456 -0.37434 48 Br 4 px Ryd( 5p) 0.00024 0.60003 49 Br 4 py Val( 4p) 1.71280 -0.36803 50 Br 4 py Ryd( 5p) 0.00009 0.65746 51 Br 4 pz Val( 4p) 1.94912 -0.35543 52 Br 4 pz Ryd( 5p) 0.00014 0.54971 53 Cl 5 S Cor( 1S) 2.00000 -100.78221 54 Cl 5 S Cor( 2S) 1.99977 -9.87002 55 Cl 5 S Val( 3S) 1.88502 -1.10054 56 Cl 5 S Ryd( 4S) 0.00043 0.65668 57 Cl 5 px Cor( 2p) 1.99999 -7.22227 58 Cl 5 px Val( 3p) 1.92216 -0.34249 59 Cl 5 px Ryd( 4p) 0.00044 0.50599 60 Cl 5 py Cor( 2p) 1.99997 -7.22321 61 Cl 5 py Val( 3p) 1.88007 -0.34985 62 Cl 5 py Ryd( 4p) 0.00057 0.55111 63 Cl 5 pz Cor( 2p) 1.99995 -7.22540 64 Cl 5 pz Val( 3p) 1.79020 -0.36882 65 Cl 5 pz Ryd( 4p) 0.00118 0.49526 66 Cl 5 dxy Ryd( 3d) 0.00044 0.85418 67 Cl 5 dxz Ryd( 3d) 0.00122 0.86384 68 Cl 5 dyz Ryd( 3d) 0.00320 0.94169 69 Cl 5 dx2y2 Ryd( 3d) 0.00054 0.86050 70 Cl 5 dz2 Ryd( 3d) 0.00289 0.92869 71 Cl 6 S Cor( 1S) 2.00000 -100.78220 72 Cl 6 S Cor( 2S) 1.99977 -9.87002 73 Cl 6 S Val( 3S) 1.88502 -1.10054 74 Cl 6 S Ryd( 4S) 0.00043 0.65670 75 Cl 6 px Cor( 2p) 1.99999 -7.22227 76 Cl 6 px Val( 3p) 1.92216 -0.34249 77 Cl 6 px Ryd( 4p) 0.00044 0.50600 78 Cl 6 py Cor( 2p) 1.99997 -7.22321 79 Cl 6 py Val( 3p) 1.88013 -0.34983 80 Cl 6 py Ryd( 4p) 0.00057 0.55111 81 Cl 6 pz Cor( 2p) 1.99995 -7.22540 82 Cl 6 pz Val( 3p) 1.79014 -0.36883 83 Cl 6 pz Ryd( 4p) 0.00118 0.49525 84 Cl 6 dxy Ryd( 3d) 0.00044 0.85418 85 Cl 6 dxz Ryd( 3d) 0.00122 0.86385 86 Cl 6 dyz Ryd( 3d) 0.00320 0.94162 87 Cl 6 dx2y2 Ryd( 3d) 0.00054 0.86048 88 Cl 6 dz2 Ryd( 3d) 0.00289 0.92878 89 Cl 7 S Cor( 1S) 2.00000 -100.78221 90 Cl 7 S Cor( 2S) 1.99977 -9.87002 91 Cl 7 S Val( 3S) 1.88502 -1.10054 92 Cl 7 S Ryd( 4S) 0.00043 0.65668 93 Cl 7 px Cor( 2p) 1.99999 -7.22227 94 Cl 7 px Val( 3p) 1.92216 -0.34249 95 Cl 7 px Ryd( 4p) 0.00044 0.50599 96 Cl 7 py Cor( 2p) 1.99997 -7.22321 97 Cl 7 py Val( 3p) 1.88007 -0.34985 98 Cl 7 py Ryd( 4p) 0.00057 0.55111 99 Cl 7 pz Cor( 2p) 1.99995 -7.22540 100 Cl 7 pz Val( 3p) 1.79020 -0.36882 101 Cl 7 pz Ryd( 4p) 0.00118 0.49526 102 Cl 7 dxy Ryd( 3d) 0.00044 0.85418 103 Cl 7 dxz Ryd( 3d) 0.00122 0.86384 104 Cl 7 dyz Ryd( 3d) 0.00320 0.94169 105 Cl 7 dx2y2 Ryd( 3d) 0.00054 0.86050 106 Cl 7 dz2 Ryd( 3d) 0.00289 0.92869 107 Cl 8 S Cor( 1S) 2.00000 -100.78220 108 Cl 8 S Cor( 2S) 1.99977 -9.87002 109 Cl 8 S Val( 3S) 1.88502 -1.10054 110 Cl 8 S Ryd( 4S) 0.00043 0.65670 111 Cl 8 px Cor( 2p) 1.99999 -7.22227 112 Cl 8 px Val( 3p) 1.92216 -0.34249 113 Cl 8 px Ryd( 4p) 0.00044 0.50600 114 Cl 8 py Cor( 2p) 1.99997 -7.22321 115 Cl 8 py Val( 3p) 1.88013 -0.34983 116 Cl 8 py Ryd( 4p) 0.00057 0.55111 117 Cl 8 pz Cor( 2p) 1.99995 -7.22540 118 Cl 8 pz Val( 3p) 1.79014 -0.36883 119 Cl 8 pz Ryd( 4p) 0.00118 0.49525 120 Cl 8 dxy Ryd( 3d) 0.00044 0.85418 121 Cl 8 dxz Ryd( 3d) 0.00122 0.86385 122 Cl 8 dyz Ryd( 3d) 0.00320 0.94162 123 Cl 8 dx2y2 Ryd( 3d) 0.00054 0.86048 124 Cl 8 dz2 Ryd( 3d) 0.00289 0.92878 [ 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 1.30234 9.99947 1.62359 0.07461 11.69766 Al 2 1.30234 9.99947 1.62359 0.07461 11.69766 Br 3 -0.32624 28.00000 7.32561 0.00063 35.32624 Br 4 -0.32624 28.00000 7.32561 0.00063 35.32624 Cl 5 -0.48805 9.99968 7.47745 0.01091 17.48805 Cl 6 -0.48805 9.99968 7.47745 0.01092 17.48805 Cl 7 -0.48805 9.99968 7.47745 0.01091 17.48805 Cl 8 -0.48805 9.99968 7.47745 0.01092 17.48805 ======================================================================= * Total * 0.00000 115.99767 47.80819 0.19414 164.00000 Natural Population -------------------------------------------------------- Effective Core 56.00000 Core 59.99767 ( 99.9961% of 60) Valence 47.80819 ( 99.6004% of 48) Natural Minimal Basis 163.80586 ( 99.8816% of 164) Natural Rydberg Basis 0.19414 ( 0.1184% of 164) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.64)3p( 0.99)3d( 0.06)4p( 0.02) Al 2 [core]3S( 0.64)3p( 0.99)3d( 0.06)4p( 0.02) Br 3 [core]4S( 1.87)4p( 5.46) Br 4 [core]4S( 1.87)4p( 5.46) Cl 5 [core]3S( 1.89)3p( 5.59)3d( 0.01) Cl 6 [core]3S( 1.89)3p( 5.59)3d( 0.01) Cl 7 [core]3S( 1.89)3p( 5.59)3d( 0.01) Cl 8 [core]3S( 1.89)3p( 5.59)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) 1.90 162.95515 1.04485 30 8 0 16 0 4 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 56.00000 Core 59.99765 ( 99.996% of 60) Valence Lewis 46.95750 ( 97.828% of 48) ================== ============================ Total Lewis 162.95515 ( 99.363% of 164) ----------------------------------------------------- Valence non-Lewis 0.86401 ( 0.527% of 164) Rydberg non-Lewis 0.18084 ( 0.110% of 164) ================== ============================ Total non-Lewis 1.04485 ( 0.637% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96180) BD ( 1)Al 1 -Br 3 ( 14.40%) 0.3794*Al 1 s( 19.57%)p 3.95( 77.36%)d 0.16( 3.08%) 0.0000 -0.0007 0.4416 0.0251 -0.0002 -0.6907 -0.0416 0.0002 -0.5429 -0.0107 0.0000 -0.0001 0.0000 0.1457 0.0000 0.0000 0.0033 -0.0975 ( 85.60%) 0.9252*Br 3 s( 18.72%)p 4.34( 81.28%) 0.4327 -0.0028 0.5592 0.0057 0.7071 -0.0017 0.0001 0.0000 2. (1.96180) BD ( 1)Al 1 -Br 4 ( 14.40%) 0.3794*Al 1 s( 19.57%)p 3.95( 77.36%)d 0.16( 3.08%) 0.0000 0.0007 -0.4416 -0.0251 -0.0002 -0.6907 -0.0416 -0.0002 0.5429 0.0107 0.0000 0.0001 0.0000 0.1457 0.0000 0.0000 -0.0033 0.0975 ( 85.60%) 0.9252*Br 4 s( 18.72%)p 4.34( 81.28%) -0.4327 0.0028 0.5592 0.0057 -0.7071 0.0017 -0.0001 0.0000 3. (1.97621) BD ( 1)Al 1 -Cl 7 ( 17.21%) 0.4148*Al 1 s( 30.44%)p 2.20( 66.93%)d 0.09( 2.63%) 0.0000 0.0000 0.5514 -0.0176 0.0000 0.0000 0.0000 0.0000 0.4278 0.0240 0.0000 -0.6957 -0.0416 0.0000 0.0000 -0.1190 -0.0178 0.1085 ( 82.79%) 0.9099*Cl 7 s( 29.20%)p 2.41( 70.53%)d 0.01( 0.27%) 0.0000 0.0000 0.5404 0.0071 0.0000 0.0000 0.0000 0.0000 -0.4239 0.0106 0.0000 0.7245 -0.0236 0.0000 0.0000 -0.0392 -0.0110 0.0323 4. (1.97621) BD ( 1)Al 1 -Cl 8 ( 17.21%) 0.4148*Al 1 s( 30.44%)p 2.20( 66.94%)d 0.09( 2.63%) 0.0000 0.0000 0.5514 -0.0176 0.0000 0.0000 0.0000 0.0000 0.4276 0.0240 0.0000 0.6959 0.0417 0.0000 0.0000 0.1190 -0.0178 0.1086 ( 82.79%) 0.9099*Cl 8 s( 29.20%)p 2.41( 70.53%)d 0.01( 0.27%) 0.0000 0.0000 0.5404 0.0071 0.0000 0.0000 0.0000 0.0000 -0.4236 0.0106 0.0000 -0.7247 0.0236 0.0000 0.0000 0.0391 -0.0110 0.0323 5. (1.96180) BD ( 1)Al 2 -Br 3 ( 14.40%) 0.3794*Al 2 s( 19.57%)p 3.95( 77.36%)d 0.16( 3.08%) 0.0000 -0.0007 0.4416 0.0251 -0.0002 -0.6907 -0.0416 -0.0002 0.5429 0.0107 0.0000 -0.0001 0.0000 -0.1457 0.0000 0.0000 0.0033 -0.0975 ( 85.60%) 0.9252*Br 3 s( 18.72%)p 4.34( 81.28%) 0.4327 -0.0028 0.5592 0.0057 -0.7071 0.0017 0.0001 0.0000 6. (1.96180) BD ( 1)Al 2 -Br 4 ( 14.40%) 0.3794*Al 2 s( 19.57%)p 3.95( 77.36%)d 0.16( 3.08%) 0.0000 0.0007 -0.4416 -0.0251 -0.0002 -0.6907 -0.0416 0.0002 -0.5429 -0.0107 0.0000 0.0001 0.0000 -0.1457 0.0000 0.0000 -0.0033 0.0975 ( 85.60%) 0.9252*Br 4 s( 18.72%)p 4.34( 81.28%) -0.4327 0.0028 0.5592 0.0057 0.7071 -0.0017 -0.0001 0.0000 7. (1.97621) BD ( 1)Al 2 -Cl 5 ( 17.21%) 0.4148*Al 2 s( 30.44%)p 2.20( 66.93%)d 0.09( 2.63%) 0.0000 0.0000 0.5514 -0.0176 0.0000 0.0000 0.0000 0.0000 -0.4278 -0.0240 0.0000 -0.6957 -0.0416 0.0000 0.0000 0.1190 -0.0178 0.1085 ( 82.79%) 0.9099*Cl 5 s( 29.20%)p 2.41( 70.53%)d 0.01( 0.27%) 0.0000 0.0000 0.5404 0.0071 0.0000 0.0000 0.0000 0.0000 0.4239 -0.0106 0.0000 0.7245 -0.0236 0.0000 0.0000 0.0392 -0.0110 0.0323 8. (1.97621) BD ( 1)Al 2 -Cl 6 ( 17.21%) 0.4148*Al 2 s( 30.44%)p 2.20( 66.94%)d 0.09( 2.63%) 0.0000 0.0000 0.5514 -0.0176 0.0000 0.0000 0.0000 0.0000 -0.4276 -0.0240 0.0000 0.6959 0.0417 0.0000 0.0000 -0.1190 -0.0178 0.1086 ( 82.79%) 0.9099*Cl 6 s( 29.20%)p 2.41( 70.53%)d 0.01( 0.27%) 0.0000 0.0000 0.5404 0.0071 0.0000 0.0000 0.0000 0.0000 0.4236 -0.0106 0.0000 -0.7247 0.0236 0.0000 0.0000 -0.0391 -0.0110 0.0323 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. (1.99962) CR ( 2)Al 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 11. (1.99993) CR ( 3)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 12. (1.99994) CR ( 4)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99997) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (2.00000) CR ( 1)Al 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99962) CR ( 2)Al 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 16. (1.99993) CR ( 3)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 17. (1.99994) CR ( 4)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99997) 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 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99999) CR ( 3)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99995) CR ( 5)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 1.0000 -0.0001 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. (1.99977) CR ( 2)Cl 6 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0002 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 0.0000 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. (1.99997) CR ( 4)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. (1.99995) 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 -0.0001 0.0000 -1.0000 0.0001 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 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. (1.99999) CR ( 3)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33. (1.99995) CR ( 5)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 1.0000 -0.0001 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. (1.99977) CR ( 2)Cl 8 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0002 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 0.0000 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. (1.99997) CR ( 4)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. (1.99995) 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 0.0001 0.0000 -1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. (1.97897) LP ( 1)Br 3 s( 62.55%)p 0.60( 37.45%) 0.7909 0.0033 -0.6120 0.0008 0.0000 0.0000 -0.0001 0.0000 40. (1.94913) LP ( 2)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 1.0000 -0.0018 41. (1.97897) LP ( 1)Br 4 s( 62.55%)p 0.60( 37.45%) 0.7909 0.0033 0.6120 -0.0008 0.0000 0.0000 -0.0001 0.0000 42. (1.94913) LP ( 2)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 1.0000 -0.0018 43. (1.98279) LP ( 1)Cl 5 s( 70.65%)p 0.42( 29.33%)d 0.00( 0.02%) 0.0000 -0.0004 0.8405 -0.0040 0.0000 0.0000 0.0000 -0.0001 -0.2366 0.0046 -0.0002 -0.4870 0.0084 0.0000 0.0000 -0.0106 0.0029 -0.0101 44. (1.93050) LP ( 2)Cl 5 s( 0.12%)p99.99( 99.80%)d 0.65( 0.08%) 0.0000 0.0000 0.0351 0.0005 0.0000 0.0000 0.0000 0.0000 -0.8734 -0.0096 0.0000 0.4849 0.0051 0.0000 0.0000 -0.0138 0.0126 0.0212 45. (1.92402) LP ( 3)Cl 5 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0126 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0140 0.0248 0.0000 0.0000 0.0000 46. (1.98279) LP ( 1)Cl 6 s( 70.65%)p 0.42( 29.33%)d 0.00( 0.02%) 0.0000 -0.0004 0.8405 -0.0040 0.0000 0.0000 0.0000 -0.0001 -0.2365 0.0046 0.0002 0.4871 -0.0084 0.0000 0.0000 0.0106 0.0029 -0.0101 47. (1.93050) LP ( 2)Cl 6 s( 0.12%)p99.99( 99.80%)d 0.65( 0.08%) 0.0000 0.0000 0.0351 0.0005 0.0000 0.0000 0.0000 0.0000 -0.8736 -0.0096 0.0000 -0.4845 -0.0051 0.0000 0.0000 0.0138 0.0126 0.0212 48. (1.92402) LP ( 3)Cl 6 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0126 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0140 -0.0248 0.0000 0.0000 0.0000 49. (1.98279) LP ( 1)Cl 7 s( 70.65%)p 0.42( 29.33%)d 0.00( 0.02%) 0.0000 -0.0004 0.8405 -0.0040 0.0000 0.0000 0.0000 0.0001 0.2366 -0.0046 -0.0002 -0.4870 0.0084 0.0000 0.0000 0.0106 0.0029 -0.0101 50. (1.93050) LP ( 2)Cl 7 s( 0.12%)p99.99( 99.80%)d 0.65( 0.08%) 0.0000 0.0000 0.0351 0.0005 0.0000 0.0000 0.0000 0.0000 0.8734 0.0096 0.0000 0.4849 0.0051 0.0000 0.0000 0.0138 0.0126 0.0212 51. (1.92402) LP ( 3)Cl 7 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0126 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0140 0.0248 0.0000 0.0000 0.0000 52. (1.98279) LP ( 1)Cl 8 s( 70.65%)p 0.42( 29.33%)d 0.00( 0.02%) 0.0000 -0.0004 0.8405 -0.0040 0.0000 0.0000 0.0000 0.0001 0.2365 -0.0046 0.0002 0.4871 -0.0084 0.0000 0.0000 -0.0106 0.0029 -0.0101 53. (1.93050) LP ( 2)Cl 8 s( 0.12%)p99.99( 99.80%)d 0.65( 0.08%) 0.0000 0.0000 0.0351 0.0005 0.0000 0.0000 0.0000 0.0000 0.8736 0.0096 0.0000 -0.4845 -0.0051 0.0000 0.0000 -0.0138 0.0126 0.0212 54. (1.92402) LP ( 3)Cl 8 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0126 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0140 -0.0248 0.0000 0.0000 0.0000 55. (0.02351) RY*( 1)Al 1 s( 0.35%)p42.16( 14.94%)d99.99( 84.71%) 0.0000 0.0000 0.0347 0.0484 0.0000 0.0000 0.0000 0.0000 0.1985 -0.3316 0.0000 0.0001 -0.0002 0.0000 0.0000 0.0002 -0.1682 -0.9049 56. (0.02117) RY*( 2)Al 1 s( 0.00%)p 1.00( 19.68%)d 4.08( 80.32%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.2126 -0.3894 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8962 0.0002 0.0000 0.0000 0.0000 57. (0.01920) RY*( 3)Al 1 s( 0.00%)p 1.00( 32.29%)d 2.10( 67.71%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0001 0.0000 -0.1731 0.5412 0.0000 0.0000 0.8229 0.0001 0.0001 58. (0.00952) RY*( 4)Al 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 1.0000 0.0000 0.0000 0.0000 59. (0.00410) RY*( 5)Al 1 s( 5.13%)p 8.06( 41.37%)d10.43( 53.50%) 0.0000 0.0000 0.0186 0.2258 0.0000 0.0000 0.0000 0.0000 0.0212 -0.6429 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0002 0.7217 0.1189 60. (0.00410) RY*( 6)Al 1 s( 0.00%)p 1.00( 70.54%)d 0.42( 29.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0426 0.8388 0.0000 0.0000 -0.5428 -0.0002 -0.0002 61. (0.00324) RY*( 7)Al 1 s( 0.00%)p 1.00( 84.57%)d 0.18( 15.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0276 0.9192 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3929 0.0001 0.0000 0.0000 0.0000 62. (0.00204) RY*( 8)Al 1 s( 1.18%)p40.10( 47.14%)d43.97( 51.69%) 0.0000 0.0000 0.0108 0.1079 0.0000 0.0000 0.0000 0.0000 0.0664 0.6833 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0001 0.6298 -0.3467 63. (0.00101) RY*( 9)Al 1 s( 93.33%)p 0.01( 0.89%)d 0.06( 5.78%) 0.0000 0.0000 -0.0102 0.9660 0.0000 0.0000 0.0000 0.0000 0.0215 0.0920 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2314 0.0653 64. (0.02351) RY*( 1)Al 2 s( 0.35%)p42.16( 14.94%)d99.99( 84.71%) 0.0000 0.0000 0.0347 0.0484 0.0000 0.0000 0.0000 0.0000 -0.1985 0.3316 0.0000 0.0001 -0.0002 0.0000 0.0000 -0.0002 -0.1682 -0.9049 65. (0.02117) RY*( 2)Al 2 s( 0.00%)p 1.00( 19.68%)d 4.08( 80.32%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2126 0.3894 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8962 -0.0002 0.0000 0.0000 0.0000 66. (0.01920) RY*( 3)Al 2 s( 0.00%)p 1.00( 32.29%)d 2.10( 67.71%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0001 0.0000 0.1731 -0.5412 0.0000 0.0000 0.8229 -0.0001 -0.0001 67. (0.00952) RY*( 4)Al 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 1.0000 0.0000 0.0000 0.0000 68. (0.00410) RY*( 5)Al 2 s( 5.13%)p 8.06( 41.37%)d10.43( 53.50%) 0.0000 0.0000 0.0186 0.2258 0.0000 0.0000 0.0000 0.0000 -0.0212 0.6429 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0002 0.7217 0.1189 69. (0.00410) RY*( 6)Al 2 s( 0.00%)p 1.00( 70.54%)d 0.42( 29.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0426 0.8388 0.0000 0.0000 0.5428 -0.0002 -0.0002 70. (0.00324) RY*( 7)Al 2 s( 0.00%)p 1.00( 84.57%)d 0.18( 15.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0276 0.9192 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3929 0.0001 0.0000 0.0000 0.0000 71. (0.00204) RY*( 8)Al 2 s( 1.18%)p40.10( 47.14%)d43.97( 51.69%) 0.0000 0.0000 0.0108 0.1079 0.0000 0.0000 0.0000 0.0000 -0.0664 -0.6833 0.0000 0.0000 0.0002 0.0000 0.0000 0.0001 0.6298 -0.3467 72. (0.00101) RY*( 9)Al 2 s( 93.33%)p 0.01( 0.89%)d 0.06( 5.78%) 0.0000 0.0000 -0.0102 0.9660 0.0000 0.0000 0.0000 0.0000 -0.0215 -0.0920 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2314 0.0653 73. (0.00026) RY*( 1)Br 3 s( 35.87%)p 1.79( 64.13%) -0.0046 0.5989 -0.0016 0.8008 0.0000 0.0000 0.0000 0.0003 74. (0.00013) RY*( 2)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0002 0.0000 0.0002 0.0000 0.0000 -0.0018 -1.0000 75. (0.00008) RY*( 3)Br 3 s( 0.00%)p 1.00(100.00%) 76. (0.00000) RY*( 4)Br 3 s( 64.13%)p 0.56( 35.87%) 77. (0.00026) RY*( 1)Br 4 s( 35.87%)p 1.79( 64.13%) -0.0046 0.5989 0.0016 -0.8008 0.0000 0.0000 0.0000 0.0003 78. (0.00013) RY*( 2)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0002 0.0000 -0.0002 0.0000 0.0000 -0.0018 -1.0000 79. (0.00008) RY*( 3)Br 4 s( 0.00%)p 1.00(100.00%) 80. (0.00000) RY*( 4)Br 4 s( 64.13%)p 0.56( 35.87%) 81. (0.00044) RY*( 1)Cl 5 s( 68.05%)p 0.33( 22.38%)d 0.14( 9.57%) 0.0000 0.0000 -0.0015 0.8249 0.0000 0.0000 0.0000 0.0000 -0.0086 0.3331 0.0000 -0.0032 0.3358 0.0000 0.0000 0.3067 -0.0402 -0.0033 82. (0.00015) RY*( 2)Cl 5 s( 0.00%)p 1.00( 89.77%)d 0.11( 10.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0187 0.9473 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3020 0.1055 0.0000 0.0000 0.0000 83. (0.00015) RY*( 3)Cl 5 s( 1.03%)p67.13( 69.25%)d28.81( 29.72%) 0.0000 0.0000 -0.0016 0.1016 0.0000 0.0000 0.0000 0.0000 -0.0095 -0.8034 0.0000 -0.0038 0.2168 0.0000 0.0000 0.3271 -0.2339 -0.3681 84. (0.00012) RY*( 4)Cl 5 s( 0.10%)p99.99( 42.52%)d99.99( 57.38%) 0.0000 0.0000 0.0001 0.0311 0.0000 0.0000 0.0000 0.0000 0.0244 -0.3302 0.0000 -0.0114 0.5617 0.0000 0.0000 -0.3076 0.1893 0.6659 85. (0.00009) RY*( 5)Cl 5 s( 0.00%)p 1.00( 9.05%)d10.04( 90.95%) 86. (0.00005) RY*( 6)Cl 5 s( 2.04%)p18.04( 36.88%)d29.88( 61.08%) 87. (0.00001) RY*( 7)Cl 5 s( 28.21%)p 0.89( 25.19%)d 1.65( 46.60%) 88. (0.00001) RY*( 8)Cl 5 s( 0.58%)p 7.11( 4.13%)d99.99( 95.28%) 89. (0.00001) RY*( 9)Cl 5 s( 0.00%)p 1.00( 1.26%)d78.61( 98.74%) 90. (0.00044) RY*( 1)Cl 6 s( 68.05%)p 0.33( 22.38%)d 0.14( 9.56%) 0.0000 0.0000 -0.0015 0.8249 0.0000 0.0000 0.0000 0.0000 -0.0086 0.3329 0.0000 0.0032 -0.3360 0.0000 0.0000 -0.3066 -0.0400 -0.0030 91. (0.00015) RY*( 2)Cl 6 s( 0.00%)p 1.00( 89.78%)d 0.11( 10.22%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0187 0.9473 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3018 -0.1055 0.0000 0.0000 0.0000 92. (0.00015) RY*( 3)Cl 6 s( 1.03%)p67.09( 69.22%)d28.84( 29.75%) 0.0000 0.0000 -0.0016 0.1016 0.0000 0.0000 0.0000 0.0000 -0.0095 -0.8033 0.0000 0.0038 -0.2162 0.0000 0.0000 -0.3276 -0.2338 -0.3681 93. (0.00012) RY*( 4)Cl 6 s( 0.10%)p99.99( 42.55%)d99.99( 57.35%) 0.0000 0.0000 0.0001 0.0311 0.0000 0.0000 0.0000 0.0000 0.0244 -0.3308 0.0000 0.0114 -0.5616 0.0000 0.0000 0.3081 0.1891 0.6654 94. (0.00009) RY*( 5)Cl 6 s( 0.00%)p 1.00( 9.05%)d10.05( 90.95%) 95. (0.00005) RY*( 6)Cl 6 s( 2.04%)p18.04( 36.87%)d29.88( 61.08%) 96. (0.00001) RY*( 7)Cl 6 s( 28.22%)p 0.89( 25.20%)d 1.65( 46.58%) 97. (0.00001) RY*( 8)Cl 6 s( 0.58%)p 7.13( 4.12%)d99.99( 95.30%) 98. (0.00001) RY*( 9)Cl 6 s( 0.00%)p 1.00( 1.26%)d78.66( 98.74%) 99. (0.00044) RY*( 1)Cl 7 s( 68.05%)p 0.33( 22.38%)d 0.14( 9.57%) 0.0000 0.0000 -0.0015 0.8249 0.0000 0.0000 0.0000 0.0000 0.0086 -0.3331 0.0000 -0.0032 0.3358 0.0000 0.0000 -0.3067 -0.0402 -0.0033 100. (0.00015) RY*( 2)Cl 7 s( 0.00%)p 1.00( 89.77%)d 0.11( 10.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0187 0.9473 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3020 0.1055 0.0000 0.0000 0.0000 101. (0.00015) RY*( 3)Cl 7 s( 1.03%)p67.13( 69.25%)d28.81( 29.72%) 0.0000 0.0000 -0.0016 0.1016 0.0000 0.0000 0.0000 0.0000 0.0095 0.8034 0.0000 -0.0038 0.2168 0.0000 0.0000 -0.3271 -0.2339 -0.3681 102. (0.00012) RY*( 4)Cl 7 s( 0.10%)p99.99( 42.52%)d99.99( 57.38%) 0.0000 0.0000 0.0001 0.0311 0.0000 0.0000 0.0000 0.0000 -0.0244 0.3302 0.0000 -0.0114 0.5617 0.0000 0.0000 0.3076 0.1893 0.6659 103. (0.00009) RY*( 5)Cl 7 s( 0.00%)p 1.00( 9.05%)d10.04( 90.95%) 104. (0.00005) RY*( 6)Cl 7 s( 2.04%)p18.04( 36.88%)d29.88( 61.08%) 105. (0.00001) RY*( 7)Cl 7 s( 28.21%)p 0.89( 25.19%)d 1.65( 46.60%) 106. (0.00001) RY*( 8)Cl 7 s( 0.58%)p 7.11( 4.13%)d99.99( 95.28%) 107. (0.00001) RY*( 9)Cl 7 s( 0.00%)p 1.00( 1.26%)d78.61( 98.74%) 108. (0.00044) RY*( 1)Cl 8 s( 68.05%)p 0.33( 22.38%)d 0.14( 9.56%) 0.0000 0.0000 -0.0015 0.8249 0.0000 0.0000 0.0000 0.0000 0.0086 -0.3329 0.0000 0.0032 -0.3360 0.0000 0.0000 0.3066 -0.0400 -0.0030 109. (0.00015) RY*( 2)Cl 8 s( 0.00%)p 1.00( 89.78%)d 0.11( 10.22%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0187 0.9473 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3018 -0.1055 0.0000 0.0000 0.0000 110. (0.00015) RY*( 3)Cl 8 s( 1.03%)p67.09( 69.22%)d28.84( 29.75%) 0.0000 0.0000 -0.0016 0.1016 0.0000 0.0000 0.0000 0.0000 0.0095 0.8033 0.0000 0.0038 -0.2162 0.0000 0.0000 0.3276 -0.2338 -0.3681 111. (0.00012) RY*( 4)Cl 8 s( 0.10%)p99.99( 42.55%)d99.99( 57.35%) 0.0000 0.0000 0.0001 0.0311 0.0000 0.0000 0.0000 0.0000 -0.0244 0.3308 0.0000 0.0114 -0.5616 0.0000 0.0000 -0.3081 0.1891 0.6654 112. (0.00009) RY*( 5)Cl 8 s( 0.00%)p 1.00( 9.05%)d10.05( 90.95%) 113. (0.00005) RY*( 6)Cl 8 s( 2.04%)p18.04( 36.87%)d29.88( 61.08%) 114. (0.00001) RY*( 7)Cl 8 s( 28.22%)p 0.89( 25.20%)d 1.65( 46.58%) 115. (0.00001) RY*( 8)Cl 8 s( 0.58%)p 7.13( 4.12%)d99.99( 95.30%) 116. (0.00001) RY*( 9)Cl 8 s( 0.00%)p 1.00( 1.26%)d78.66( 98.74%) 117. (0.13523) BD*( 1)Al 1 -Br 3 ( 85.60%) 0.9252*Al 1 s( 19.57%)p 3.95( 77.36%)d 0.16( 3.08%) 0.0000 -0.0007 0.4416 0.0251 -0.0002 -0.6907 -0.0416 0.0002 -0.5429 -0.0107 0.0000 -0.0001 0.0000 0.1457 0.0000 0.0000 0.0033 -0.0975 ( 14.40%) -0.3794*Br 3 s( 18.72%)p 4.34( 81.28%) 0.4327 -0.0028 0.5592 0.0057 0.7071 -0.0017 0.0001 0.0000 118. (0.13523) BD*( 1)Al 1 -Br 4 ( 85.60%) 0.9252*Al 1 s( 19.57%)p 3.95( 77.36%)d 0.16( 3.08%) 0.0000 0.0007 -0.4416 -0.0251 -0.0002 -0.6907 -0.0416 -0.0002 0.5429 0.0107 0.0000 0.0001 0.0000 0.1457 0.0000 0.0000 -0.0033 0.0975 ( 14.40%) -0.3794*Br 4 s( 18.72%)p 4.34( 81.28%) -0.4327 0.0028 0.5592 0.0057 -0.7071 0.0017 -0.0001 0.0000 119. (0.08077) BD*( 1)Al 1 -Cl 7 ( 82.79%) 0.9099*Al 1 s( 30.44%)p 2.20( 66.93%)d 0.09( 2.63%) 0.0000 0.0000 0.5514 -0.0176 0.0000 0.0000 0.0000 0.0000 0.4278 0.0240 0.0000 -0.6957 -0.0416 0.0000 0.0000 -0.1190 -0.0178 0.1085 ( 17.21%) -0.4148*Cl 7 s( 29.20%)p 2.41( 70.53%)d 0.01( 0.27%) 0.0000 0.0000 0.5404 0.0071 0.0000 0.0000 0.0000 0.0000 -0.4239 0.0106 0.0000 0.7245 -0.0236 0.0000 0.0000 -0.0392 -0.0110 0.0323 120. (0.08078) BD*( 1)Al 1 -Cl 8 ( 82.79%) 0.9099*Al 1 s( 30.44%)p 2.20( 66.94%)d 0.09( 2.63%) 0.0000 0.0000 0.5514 -0.0176 0.0000 0.0000 0.0000 0.0000 0.4276 0.0240 0.0000 0.6959 0.0417 0.0000 0.0000 0.1190 -0.0178 0.1086 ( 17.21%) -0.4148*Cl 8 s( 29.20%)p 2.41( 70.53%)d 0.01( 0.27%) 0.0000 0.0000 0.5404 0.0071 0.0000 0.0000 0.0000 0.0000 -0.4236 0.0106 0.0000 -0.7247 0.0236 0.0000 0.0000 0.0391 -0.0110 0.0323 121. (0.13523) BD*( 1)Al 2 -Br 3 ( 85.60%) 0.9252*Al 2 s( 19.57%)p 3.95( 77.36%)d 0.16( 3.08%) 0.0000 -0.0007 0.4416 0.0251 -0.0002 -0.6907 -0.0416 -0.0002 0.5429 0.0107 0.0000 -0.0001 0.0000 -0.1457 0.0000 0.0000 0.0033 -0.0975 ( 14.40%) -0.3794*Br 3 s( 18.72%)p 4.34( 81.28%) 0.4327 -0.0028 0.5592 0.0057 -0.7071 0.0017 0.0001 0.0000 122. (0.13523) BD*( 1)Al 2 -Br 4 ( 85.60%) 0.9252*Al 2 s( 19.57%)p 3.95( 77.36%)d 0.16( 3.08%) 0.0000 0.0007 -0.4416 -0.0251 -0.0002 -0.6907 -0.0416 0.0002 -0.5429 -0.0107 0.0000 0.0001 0.0000 -0.1457 0.0000 0.0000 -0.0033 0.0975 ( 14.40%) -0.3794*Br 4 s( 18.72%)p 4.34( 81.28%) -0.4327 0.0028 0.5592 0.0057 0.7071 -0.0017 -0.0001 0.0000 123. (0.08077) BD*( 1)Al 2 -Cl 5 ( 82.79%) 0.9099*Al 2 s( 30.44%)p 2.20( 66.93%)d 0.09( 2.63%) 0.0000 0.0000 0.5514 -0.0176 0.0000 0.0000 0.0000 0.0000 -0.4278 -0.0240 0.0000 -0.6957 -0.0416 0.0000 0.0000 0.1190 -0.0178 0.1085 ( 17.21%) -0.4148*Cl 5 s( 29.20%)p 2.41( 70.53%)d 0.01( 0.27%) 0.0000 0.0000 0.5404 0.0071 0.0000 0.0000 0.0000 0.0000 0.4239 -0.0106 0.0000 0.7245 -0.0236 0.0000 0.0000 0.0392 -0.0110 0.0323 124. (0.08078) BD*( 1)Al 2 -Cl 6 ( 82.79%) 0.9099*Al 2 s( 30.44%)p 2.20( 66.94%)d 0.09( 2.63%) 0.0000 0.0000 0.5514 -0.0176 0.0000 0.0000 0.0000 0.0000 -0.4276 -0.0240 0.0000 0.6959 0.0417 0.0000 0.0000 -0.1190 -0.0178 0.1086 ( 17.21%) -0.4148*Cl 6 s( 29.20%)p 2.41( 70.53%)d 0.01( 0.27%) 0.0000 0.0000 0.5404 0.0071 0.0000 0.0000 0.0000 0.0000 0.4236 -0.0106 0.0000 -0.7247 0.0236 0.0000 0.0000 -0.0391 -0.0110 0.0323 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 3 90.0 224.1 90.0 217.1 7.1 90.0 51.3 7.2 2. BD ( 1)Al 1 -Br 4 90.0 315.9 90.0 322.9 7.1 90.0 128.7 7.2 3. BD ( 1)Al 1 -Cl 7 150.9 90.0 148.5 90.0 2.4 30.5 270.0 1.4 4. BD ( 1)Al 1 -Cl 8 29.1 90.0 31.5 90.0 2.4 149.5 270.0 1.4 5. BD ( 1)Al 2 -Br 3 90.0 135.9 90.0 142.9 7.1 90.0 308.7 7.2 6. BD ( 1)Al 2 -Br 4 90.0 44.1 90.0 37.1 7.1 90.0 231.3 7.2 7. BD ( 1)Al 2 -Cl 5 150.9 270.0 148.5 270.0 2.4 30.5 90.0 1.4 8. BD ( 1)Al 2 -Cl 6 29.1 270.0 31.5 270.0 2.4 149.5 90.0 1.4 39. LP ( 1)Br 3 -- -- 90.0 180.0 -- -- -- -- 40. LP ( 2)Br 3 -- -- 0.0 0.0 -- -- -- -- 41. LP ( 1)Br 4 -- -- 90.0 0.0 -- -- -- -- 42. LP ( 2)Br 4 -- -- 0.0 0.0 -- -- -- -- 43. LP ( 1)Cl 5 -- -- 154.1 270.0 -- -- -- -- 44. LP ( 2)Cl 5 -- -- 61.0 270.0 -- -- -- -- 45. LP ( 3)Cl 5 -- -- 90.0 0.0 -- -- -- -- 46. LP ( 1)Cl 6 -- -- 25.8 270.0 -- -- -- -- 47. LP ( 2)Cl 6 -- -- 119.0 270.0 -- -- -- -- 48. LP ( 3)Cl 6 -- -- 90.0 0.0 -- -- -- -- 49. LP ( 1)Cl 7 -- -- 154.1 90.0 -- -- -- -- 50. LP ( 2)Cl 7 -- -- 61.0 90.0 -- -- -- -- 51. LP ( 3)Cl 7 -- -- 90.0 0.0 -- -- -- -- 52. LP ( 1)Cl 8 -- -- 25.8 90.0 -- -- -- -- 53. LP ( 2)Cl 8 -- -- 119.0 90.0 -- -- -- -- 54. LP ( 3)Cl 8 -- -- 90.0 0.0 -- -- -- -- 117. BD*( 1)Al 1 -Br 3 90.0 224.1 90.0 217.1 7.1 90.0 51.3 7.2 118. BD*( 1)Al 1 -Br 4 90.0 315.9 90.0 322.9 7.1 90.0 128.7 7.2 121. BD*( 1)Al 2 -Br 3 90.0 135.9 90.0 142.9 7.1 90.0 308.7 7.2 122. BD*( 1)Al 2 -Br 4 90.0 44.1 90.0 37.1 7.1 90.0 231.3 7.2 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Al 1 -Br 3 / 68. RY*( 5)Al 2 0.56 0.85 0.020 1. BD ( 1)Al 1 -Br 3 /118. BD*( 1)Al 1 -Br 4 3.08 0.54 0.037 1. BD ( 1)Al 1 -Br 3 /119. BD*( 1)Al 1 -Cl 7 1.84 0.64 0.031 1. BD ( 1)Al 1 -Br 3 /120. BD*( 1)Al 1 -Cl 8 1.84 0.64 0.031 1. BD ( 1)Al 1 -Br 3 /121. BD*( 1)Al 2 -Br 3 0.63 0.54 0.017 1. BD ( 1)Al 1 -Br 3 /122. BD*( 1)Al 2 -Br 4 2.10 0.54 0.031 1. BD ( 1)Al 1 -Br 3 /123. BD*( 1)Al 2 -Cl 5 0.52 0.64 0.016 1. BD ( 1)Al 1 -Br 3 /124. BD*( 1)Al 2 -Cl 6 0.52 0.64 0.016 2. BD ( 1)Al 1 -Br 4 / 68. RY*( 5)Al 2 0.56 0.85 0.020 2. BD ( 1)Al 1 -Br 4 /117. BD*( 1)Al 1 -Br 3 3.08 0.54 0.037 2. BD ( 1)Al 1 -Br 4 /119. BD*( 1)Al 1 -Cl 7 1.84 0.64 0.031 2. BD ( 1)Al 1 -Br 4 /120. BD*( 1)Al 1 -Cl 8 1.84 0.64 0.031 2. BD ( 1)Al 1 -Br 4 /121. BD*( 1)Al 2 -Br 3 2.10 0.54 0.031 2. BD ( 1)Al 1 -Br 4 /122. BD*( 1)Al 2 -Br 4 0.63 0.54 0.017 2. BD ( 1)Al 1 -Br 4 /123. BD*( 1)Al 2 -Cl 5 0.52 0.64 0.016 2. BD ( 1)Al 1 -Br 4 /124. BD*( 1)Al 2 -Cl 6 0.52 0.64 0.016 3. BD ( 1)Al 1 -Cl 7 / 57. RY*( 3)Al 1 0.90 1.22 0.030 3. BD ( 1)Al 1 -Cl 7 /117. BD*( 1)Al 1 -Br 3 1.77 0.73 0.033 3. BD ( 1)Al 1 -Cl 7 /118. BD*( 1)Al 1 -Br 4 1.77 0.73 0.033 3. BD ( 1)Al 1 -Cl 7 /120. BD*( 1)Al 1 -Cl 8 0.85 0.83 0.024 4. BD ( 1)Al 1 -Cl 8 / 57. RY*( 3)Al 1 0.90 1.22 0.030 4. BD ( 1)Al 1 -Cl 8 /117. BD*( 1)Al 1 -Br 3 1.77 0.73 0.033 4. BD ( 1)Al 1 -Cl 8 /118. BD*( 1)Al 1 -Br 4 1.77 0.73 0.033 4. BD ( 1)Al 1 -Cl 8 /119. BD*( 1)Al 1 -Cl 7 0.85 0.83 0.024 5. BD ( 1)Al 2 -Br 3 / 59. RY*( 5)Al 1 0.56 0.85 0.020 5. BD ( 1)Al 2 -Br 3 /117. BD*( 1)Al 1 -Br 3 0.63 0.54 0.017 5. BD ( 1)Al 2 -Br 3 /118. BD*( 1)Al 1 -Br 4 2.10 0.54 0.031 5. BD ( 1)Al 2 -Br 3 /119. BD*( 1)Al 1 -Cl 7 0.52 0.64 0.016 5. BD ( 1)Al 2 -Br 3 /120. BD*( 1)Al 1 -Cl 8 0.52 0.64 0.016 5. BD ( 1)Al 2 -Br 3 /122. BD*( 1)Al 2 -Br 4 3.08 0.54 0.037 5. BD ( 1)Al 2 -Br 3 /123. BD*( 1)Al 2 -Cl 5 1.84 0.64 0.031 5. BD ( 1)Al 2 -Br 3 /124. BD*( 1)Al 2 -Cl 6 1.84 0.64 0.031 6. BD ( 1)Al 2 -Br 4 / 59. RY*( 5)Al 1 0.56 0.85 0.020 6. BD ( 1)Al 2 -Br 4 /117. BD*( 1)Al 1 -Br 3 2.10 0.54 0.031 6. BD ( 1)Al 2 -Br 4 /118. BD*( 1)Al 1 -Br 4 0.63 0.54 0.017 6. BD ( 1)Al 2 -Br 4 /119. BD*( 1)Al 1 -Cl 7 0.52 0.64 0.016 6. BD ( 1)Al 2 -Br 4 /120. BD*( 1)Al 1 -Cl 8 0.52 0.64 0.016 6. BD ( 1)Al 2 -Br 4 /121. BD*( 1)Al 2 -Br 3 3.08 0.54 0.037 6. BD ( 1)Al 2 -Br 4 /123. BD*( 1)Al 2 -Cl 5 1.84 0.64 0.031 6. BD ( 1)Al 2 -Br 4 /124. BD*( 1)Al 2 -Cl 6 1.84 0.64 0.031 7. BD ( 1)Al 2 -Cl 5 / 66. RY*( 3)Al 2 0.90 1.22 0.030 7. BD ( 1)Al 2 -Cl 5 /121. BD*( 1)Al 2 -Br 3 1.77 0.73 0.033 7. BD ( 1)Al 2 -Cl 5 /122. BD*( 1)Al 2 -Br 4 1.77 0.73 0.033 7. BD ( 1)Al 2 -Cl 5 /124. BD*( 1)Al 2 -Cl 6 0.85 0.83 0.024 8. BD ( 1)Al 2 -Cl 6 / 66. RY*( 3)Al 2 0.90 1.22 0.030 8. BD ( 1)Al 2 -Cl 6 /121. BD*( 1)Al 2 -Br 3 1.77 0.73 0.033 8. BD ( 1)Al 2 -Cl 6 /122. BD*( 1)Al 2 -Br 4 1.77 0.73 0.033 8. BD ( 1)Al 2 -Cl 6 /123. BD*( 1)Al 2 -Cl 5 0.85 0.83 0.024 10. CR ( 2)Al 1 /121. BD*( 1)Al 2 -Br 3 0.60 4.79 0.049 10. CR ( 2)Al 1 /122. BD*( 1)Al 2 -Br 4 0.60 4.79 0.049 15. CR ( 2)Al 2 /117. BD*( 1)Al 1 -Br 3 0.60 4.79 0.049 15. CR ( 2)Al 2 /118. BD*( 1)Al 1 -Br 4 0.60 4.79 0.049 20. CR ( 2)Cl 5 / 64. RY*( 1)Al 2 0.62 10.40 0.072 20. CR ( 2)Cl 5 / 66. RY*( 3)Al 2 1.78 10.36 0.122 20. CR ( 2)Cl 5 / 69. RY*( 6)Al 2 0.56 10.14 0.067 25. CR ( 2)Cl 6 / 64. RY*( 1)Al 2 0.62 10.40 0.072 25. CR ( 2)Cl 6 / 66. RY*( 3)Al 2 1.78 10.36 0.122 25. CR ( 2)Cl 6 / 69. RY*( 6)Al 2 0.56 10.14 0.067 30. CR ( 2)Cl 7 / 55. RY*( 1)Al 1 0.62 10.40 0.072 30. CR ( 2)Cl 7 / 57. RY*( 3)Al 1 1.78 10.36 0.122 30. CR ( 2)Cl 7 / 60. RY*( 6)Al 1 0.56 10.14 0.067 35. CR ( 2)Cl 8 / 55. RY*( 1)Al 1 0.62 10.40 0.072 35. CR ( 2)Cl 8 / 57. RY*( 3)Al 1 1.78 10.36 0.122 35. CR ( 2)Cl 8 / 60. RY*( 6)Al 1 0.56 10.14 0.067 39. LP ( 1)Br 3 / 56. RY*( 2)Al 1 1.31 1.10 0.034 39. LP ( 1)Br 3 / 65. RY*( 2)Al 2 1.31 1.10 0.034 39. LP ( 1)Br 3 / 73. RY*( 1)Br 3 0.93 8.96 0.082 39. LP ( 1)Br 3 / 76. RY*( 4)Br 3 0.94 11.90 0.095 40. LP ( 2)Br 3 /119. BD*( 1)Al 1 -Cl 7 2.66 0.46 0.031 40. LP ( 2)Br 3 /120. BD*( 1)Al 1 -Cl 8 2.66 0.46 0.031 40. LP ( 2)Br 3 /123. BD*( 1)Al 2 -Cl 5 2.66 0.46 0.031 40. LP ( 2)Br 3 /124. BD*( 1)Al 2 -Cl 6 2.66 0.46 0.031 41. LP ( 1)Br 4 / 56. RY*( 2)Al 1 1.31 1.10 0.034 41. LP ( 1)Br 4 / 65. RY*( 2)Al 2 1.31 1.10 0.034 41. LP ( 1)Br 4 / 77. RY*( 1)Br 4 0.93 8.96 0.082 41. LP ( 1)Br 4 / 80. RY*( 4)Br 4 0.94 11.90 0.095 42. LP ( 2)Br 4 /119. BD*( 1)Al 1 -Cl 7 2.66 0.46 0.031 42. LP ( 2)Br 4 /120. BD*( 1)Al 1 -Cl 8 2.66 0.46 0.031 42. LP ( 2)Br 4 /123. BD*( 1)Al 2 -Cl 5 2.66 0.46 0.031 42. LP ( 2)Br 4 /124. BD*( 1)Al 2 -Cl 6 2.66 0.46 0.031 43. LP ( 1)Cl 5 / 64. RY*( 1)Al 2 0.76 1.42 0.029 43. LP ( 1)Cl 5 / 66. RY*( 3)Al 2 2.04 1.38 0.047 43. LP ( 1)Cl 5 / 68. RY*( 5)Al 2 0.50 1.21 0.022 43. LP ( 1)Cl 5 / 69. RY*( 6)Al 2 0.91 1.16 0.029 43. LP ( 1)Cl 5 /124. BD*( 1)Al 2 -Cl 6 1.10 0.99 0.030 44. LP ( 2)Cl 5 / 64. RY*( 1)Al 2 2.55 0.87 0.043 44. LP ( 2)Cl 5 / 66. RY*( 3)Al 2 0.51 0.83 0.019 44. LP ( 2)Cl 5 /121. BD*( 1)Al 2 -Br 3 3.30 0.34 0.031 44. LP ( 2)Cl 5 /122. BD*( 1)Al 2 -Br 4 3.30 0.34 0.031 44. LP ( 2)Cl 5 /124. BD*( 1)Al 2 -Cl 6 6.26 0.45 0.047 45. LP ( 3)Cl 5 / 65. RY*( 2)Al 2 1.92 0.84 0.036 45. LP ( 3)Cl 5 / 67. RY*( 4)Al 2 2.02 0.79 0.036 45. LP ( 3)Cl 5 /121. BD*( 1)Al 2 -Br 3 6.71 0.34 0.044 45. LP ( 3)Cl 5 /122. BD*( 1)Al 2 -Br 4 6.71 0.34 0.044 46. LP ( 1)Cl 6 / 64. RY*( 1)Al 2 0.76 1.42 0.029 46. LP ( 1)Cl 6 / 66. RY*( 3)Al 2 2.04 1.38 0.047 46. LP ( 1)Cl 6 / 68. RY*( 5)Al 2 0.50 1.21 0.022 46. LP ( 1)Cl 6 / 69. RY*( 6)Al 2 0.91 1.16 0.029 46. LP ( 1)Cl 6 /123. BD*( 1)Al 2 -Cl 5 1.10 0.99 0.030 47. LP ( 2)Cl 6 / 64. RY*( 1)Al 2 2.55 0.87 0.043 47. LP ( 2)Cl 6 / 66. RY*( 3)Al 2 0.51 0.83 0.019 47. LP ( 2)Cl 6 /121. BD*( 1)Al 2 -Br 3 3.30 0.34 0.031 47. LP ( 2)Cl 6 /122. BD*( 1)Al 2 -Br 4 3.30 0.34 0.031 47. LP ( 2)Cl 6 /123. BD*( 1)Al 2 -Cl 5 6.26 0.45 0.047 48. LP ( 3)Cl 6 / 65. RY*( 2)Al 2 1.92 0.84 0.036 48. LP ( 3)Cl 6 / 67. RY*( 4)Al 2 2.02 0.79 0.036 48. LP ( 3)Cl 6 /121. BD*( 1)Al 2 -Br 3 6.71 0.34 0.044 48. LP ( 3)Cl 6 /122. BD*( 1)Al 2 -Br 4 6.71 0.34 0.044 49. LP ( 1)Cl 7 / 55. RY*( 1)Al 1 0.76 1.42 0.029 49. LP ( 1)Cl 7 / 57. RY*( 3)Al 1 2.04 1.38 0.047 49. LP ( 1)Cl 7 / 59. RY*( 5)Al 1 0.50 1.21 0.022 49. LP ( 1)Cl 7 / 60. RY*( 6)Al 1 0.91 1.16 0.029 49. LP ( 1)Cl 7 /120. BD*( 1)Al 1 -Cl 8 1.10 0.99 0.030 50. LP ( 2)Cl 7 / 55. RY*( 1)Al 1 2.55 0.87 0.043 50. LP ( 2)Cl 7 / 57. RY*( 3)Al 1 0.51 0.83 0.019 50. LP ( 2)Cl 7 /117. BD*( 1)Al 1 -Br 3 3.30 0.34 0.031 50. LP ( 2)Cl 7 /118. BD*( 1)Al 1 -Br 4 3.30 0.34 0.031 50. LP ( 2)Cl 7 /120. BD*( 1)Al 1 -Cl 8 6.26 0.45 0.047 51. LP ( 3)Cl 7 / 56. RY*( 2)Al 1 1.92 0.84 0.036 51. LP ( 3)Cl 7 / 58. RY*( 4)Al 1 2.02 0.79 0.036 51. LP ( 3)Cl 7 /117. BD*( 1)Al 1 -Br 3 6.71 0.34 0.044 51. LP ( 3)Cl 7 /118. BD*( 1)Al 1 -Br 4 6.71 0.34 0.044 52. LP ( 1)Cl 8 / 55. RY*( 1)Al 1 0.76 1.42 0.029 52. LP ( 1)Cl 8 / 57. RY*( 3)Al 1 2.04 1.38 0.047 52. LP ( 1)Cl 8 / 59. RY*( 5)Al 1 0.50 1.21 0.022 52. LP ( 1)Cl 8 / 60. RY*( 6)Al 1 0.91 1.16 0.029 52. LP ( 1)Cl 8 /119. BD*( 1)Al 1 -Cl 7 1.10 0.99 0.030 53. LP ( 2)Cl 8 / 55. RY*( 1)Al 1 2.55 0.87 0.043 53. LP ( 2)Cl 8 / 57. RY*( 3)Al 1 0.51 0.83 0.019 53. LP ( 2)Cl 8 /117. BD*( 1)Al 1 -Br 3 3.30 0.34 0.031 53. LP ( 2)Cl 8 /118. BD*( 1)Al 1 -Br 4 3.30 0.34 0.031 53. LP ( 2)Cl 8 /119. BD*( 1)Al 1 -Cl 7 6.26 0.45 0.047 54. LP ( 3)Cl 8 / 56. RY*( 2)Al 1 1.92 0.84 0.036 54. LP ( 3)Cl 8 / 58. RY*( 4)Al 1 2.02 0.79 0.036 54. LP ( 3)Cl 8 /117. BD*( 1)Al 1 -Br 3 6.71 0.34 0.044 54. LP ( 3)Cl 8 /118. BD*( 1)Al 1 -Br 4 6.71 0.34 0.044 117. BD*( 1)Al 1 -Br 3 / 56. RY*( 2)Al 1 0.87 0.50 0.066 117. BD*( 1)Al 1 -Br 3 / 73. RY*( 1)Br 3 0.89 8.36 0.295 117. BD*( 1)Al 1 -Br 3 / 76. RY*( 4)Br 3 0.72 11.30 0.310 117. BD*( 1)Al 1 -Br 3 /119. BD*( 1)Al 1 -Cl 7 1.88 0.10 0.038 117. BD*( 1)Al 1 -Br 3 /120. BD*( 1)Al 1 -Cl 8 1.88 0.10 0.038 118. BD*( 1)Al 1 -Br 4 / 56. RY*( 2)Al 1 0.87 0.50 0.066 118. BD*( 1)Al 1 -Br 4 / 77. RY*( 1)Br 4 0.89 8.36 0.295 118. BD*( 1)Al 1 -Br 4 / 80. RY*( 4)Br 4 0.72 11.30 0.310 118. BD*( 1)Al 1 -Br 4 /119. BD*( 1)Al 1 -Cl 7 1.88 0.10 0.038 118. BD*( 1)Al 1 -Br 4 /120. BD*( 1)Al 1 -Cl 8 1.88 0.10 0.038 121. BD*( 1)Al 2 -Br 3 / 65. RY*( 2)Al 2 0.87 0.50 0.066 121. BD*( 1)Al 2 -Br 3 / 73. RY*( 1)Br 3 0.89 8.36 0.295 121. BD*( 1)Al 2 -Br 3 / 76. RY*( 4)Br 3 0.72 11.30 0.310 121. BD*( 1)Al 2 -Br 3 /123. BD*( 1)Al 2 -Cl 5 1.88 0.10 0.038 121. BD*( 1)Al 2 -Br 3 /124. BD*( 1)Al 2 -Cl 6 1.88 0.10 0.038 122. BD*( 1)Al 2 -Br 4 / 65. RY*( 2)Al 2 0.87 0.50 0.066 122. BD*( 1)Al 2 -Br 4 / 77. RY*( 1)Br 4 0.89 8.36 0.295 122. BD*( 1)Al 2 -Br 4 / 80. RY*( 4)Br 4 0.72 11.30 0.310 122. BD*( 1)Al 2 -Br 4 /123. BD*( 1)Al 2 -Cl 5 1.88 0.10 0.038 122. BD*( 1)Al 2 -Br 4 /124. BD*( 1)Al 2 -Cl 6 1.88 0.10 0.038 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Al2Cl4Br2) 1. BD ( 1)Al 1 -Br 3 1.96180 -0.53354 118(g),122(v),119(g),120(g) 121(g),68(v),123(v),124(v) 2. BD ( 1)Al 1 -Br 4 1.96180 -0.53354 117(g),121(v),119(g),120(g) 122(g),68(v),123(v),124(v) 3. BD ( 1)Al 1 -Cl 7 1.97621 -0.73019 117(g),118(g),57(g),120(g) 4. BD ( 1)Al 1 -Cl 8 1.97621 -0.73019 117(g),118(g),57(g),119(g) 5. BD ( 1)Al 2 -Br 3 1.96180 -0.53354 122(g),118(v),123(g),124(g) 117(g),59(v),119(v),120(v) 6. BD ( 1)Al 2 -Br 4 1.96180 -0.53354 121(g),117(v),123(g),124(g) 118(g),59(v),119(v),120(v) 7. BD ( 1)Al 2 -Cl 5 1.97621 -0.73019 121(g),122(g),66(g),124(g) 8. BD ( 1)Al 2 -Cl 6 1.97621 -0.73019 121(g),122(g),66(g),123(g) 9. CR ( 1)Al 1 2.00000 -55.58455 10. CR ( 2)Al 1 1.99962 -4.78866 121(v),122(v) 11. CR ( 3)Al 1 1.99993 -2.80048 12. CR ( 4)Al 1 1.99994 -2.79874 13. CR ( 5)Al 1 1.99997 -2.79516 14. CR ( 1)Al 2 2.00000 -55.58455 15. CR ( 2)Al 2 1.99962 -4.78866 117(v),118(v) 16. CR ( 3)Al 2 1.99993 -2.80048 17. CR ( 4)Al 2 1.99994 -2.79874 18. CR ( 5)Al 2 1.99997 -2.79516 19. CR ( 1)Cl 5 2.00000 -100.78224 20. CR ( 2)Cl 5 1.99977 -9.87112 66(v),64(v),69(v) 21. CR ( 3)Cl 5 1.99999 -7.22227 22. CR ( 4)Cl 5 1.99997 -7.22321 23. CR ( 5)Cl 5 1.99995 -7.22538 24. CR ( 1)Cl 6 2.00000 -100.78223 25. CR ( 2)Cl 6 1.99977 -9.87112 66(v),64(v),69(v) 26. CR ( 3)Cl 6 1.99999 -7.22227 27. CR ( 4)Cl 6 1.99997 -7.22320 28. CR ( 5)Cl 6 1.99995 -7.22538 29. CR ( 1)Cl 7 2.00000 -100.78224 30. CR ( 2)Cl 7 1.99977 -9.87112 57(v),55(v),60(v) 31. CR ( 3)Cl 7 1.99999 -7.22227 32. CR ( 4)Cl 7 1.99997 -7.22321 33. CR ( 5)Cl 7 1.99995 -7.22538 34. CR ( 1)Cl 8 2.00000 -100.78223 35. CR ( 2)Cl 8 1.99977 -9.87112 57(v),55(v),60(v) 36. CR ( 3)Cl 8 1.99999 -7.22227 37. CR ( 4)Cl 8 1.99997 -7.22320 38. CR ( 5)Cl 8 1.99995 -7.22538 39. LP ( 1)Br 3 1.97897 -0.60053 56(v),65(v),76(g),73(g) 40. LP ( 2)Br 3 1.94913 -0.35543 120(v),124(v),119(v),123(v) 41. LP ( 1)Br 4 1.97897 -0.60053 56(v),65(v),80(g),77(g) 42. LP ( 2)Br 4 1.94913 -0.35543 120(v),124(v),119(v),123(v) 43. LP ( 1)Cl 5 1.98279 -0.89002 66(v),124(v),69(v),64(v) 68(v) 44. LP ( 2)Cl 5 1.93050 -0.34251 124(v),121(v),122(v),64(v) 66(v) 45. LP ( 3)Cl 5 1.92402 -0.34271 121(v),122(v),67(v),65(v) 46. LP ( 1)Cl 6 1.98279 -0.89002 66(v),123(v),69(v),64(v) 68(v) 47. LP ( 2)Cl 6 1.93050 -0.34251 123(v),121(v),122(v),64(v) 66(v) 48. LP ( 3)Cl 6 1.92402 -0.34271 121(v),122(v),67(v),65(v) 49. LP ( 1)Cl 7 1.98279 -0.89002 57(v),120(v),60(v),55(v) 59(v) 50. LP ( 2)Cl 7 1.93050 -0.34251 120(v),117(v),118(v),55(v) 57(v) 51. LP ( 3)Cl 7 1.92402 -0.34271 117(v),118(v),58(v),56(v) 52. LP ( 1)Cl 8 1.98279 -0.89002 57(v),119(v),60(v),55(v) 59(v) 53. LP ( 2)Cl 8 1.93050 -0.34251 119(v),117(v),118(v),55(v) 57(v) 54. LP ( 3)Cl 8 1.92402 -0.34271 117(v),118(v),58(v),56(v) 55. RY*( 1)Al 1 0.02351 0.52745 56. RY*( 2)Al 1 0.02117 0.49670 57. RY*( 3)Al 1 0.01920 0.48800 58. RY*( 4)Al 1 0.00952 0.45207 59. RY*( 5)Al 1 0.00410 0.31770 60. RY*( 6)Al 1 0.00410 0.26753 61. RY*( 7)Al 1 0.00324 0.21691 62. RY*( 8)Al 1 0.00204 0.34903 63. RY*( 9)Al 1 0.00101 0.22493 64. RY*( 1)Al 2 0.02351 0.52745 65. RY*( 2)Al 2 0.02117 0.49670 66. RY*( 3)Al 2 0.01920 0.48800 67. RY*( 4)Al 2 0.00952 0.45207 68. RY*( 5)Al 2 0.00410 0.31770 69. RY*( 6)Al 2 0.00410 0.26753 70. RY*( 7)Al 2 0.00324 0.21691 71. RY*( 8)Al 2 0.00204 0.34903 72. RY*( 9)Al 2 0.00101 0.22493 73. RY*( 1)Br 3 0.00026 8.36113 74. RY*( 2)Br 3 0.00013 0.54971 75. RY*( 3)Br 3 0.00008 0.65756 76. RY*( 4)Br 3 0.00000 11.30387 77. RY*( 1)Br 4 0.00026 8.36113 78. RY*( 2)Br 4 0.00013 0.54971 79. RY*( 3)Br 4 0.00008 0.65756 80. RY*( 4)Br 4 0.00000 11.30387 81. RY*( 1)Cl 5 0.00044 0.82448 82. RY*( 2)Cl 5 0.00015 0.56657 83. RY*( 3)Cl 5 0.00015 0.57987 84. RY*( 4)Cl 5 0.00012 0.80646 85. RY*( 5)Cl 5 0.00009 0.80395 86. RY*( 6)Cl 5 0.00005 0.66005 87. RY*( 7)Cl 5 0.00001 0.72070 88. RY*( 8)Cl 5 0.00001 0.84032 89. RY*( 9)Cl 5 0.00001 0.85372 90. RY*( 1)Cl 6 0.00044 0.82448 91. RY*( 2)Cl 6 0.00015 0.56652 92. RY*( 3)Cl 6 0.00015 0.57994 93. RY*( 4)Cl 6 0.00012 0.80636 94. RY*( 5)Cl 6 0.00009 0.80400 95. RY*( 6)Cl 6 0.00005 0.66006 96. RY*( 7)Cl 6 0.00001 0.72068 97. RY*( 8)Cl 6 0.00001 0.84035 98. RY*( 9)Cl 6 0.00001 0.85372 99. RY*( 1)Cl 7 0.00044 0.82448 100. RY*( 2)Cl 7 0.00015 0.56657 101. RY*( 3)Cl 7 0.00015 0.57987 102. RY*( 4)Cl 7 0.00012 0.80646 103. RY*( 5)Cl 7 0.00009 0.80395 104. RY*( 6)Cl 7 0.00005 0.66005 105. RY*( 7)Cl 7 0.00001 0.72070 106. RY*( 8)Cl 7 0.00001 0.84032 107. RY*( 9)Cl 7 0.00001 0.85372 108. RY*( 1)Cl 8 0.00044 0.82448 109. RY*( 2)Cl 8 0.00015 0.56652 110. RY*( 3)Cl 8 0.00015 0.57994 111. RY*( 4)Cl 8 0.00012 0.80636 112. RY*( 5)Cl 8 0.00009 0.80400 113. RY*( 6)Cl 8 0.00005 0.66006 114. RY*( 7)Cl 8 0.00001 0.72068 115. RY*( 8)Cl 8 0.00001 0.84035 116. RY*( 9)Cl 8 0.00001 0.85372 117. BD*( 1)Al 1 -Br 3 0.13523 0.00156 121(g),122(v),118(g),119(g) 120(g),73(g),56(g),76(g) 118. BD*( 1)Al 1 -Br 4 0.13523 0.00156 121(v),117(g),122(g),119(g) 120(g),77(g),56(g),80(g) 119. BD*( 1)Al 1 -Cl 7 0.08077 0.10363 120. BD*( 1)Al 1 -Cl 8 0.08078 0.10363 121. BD*( 1)Al 2 -Br 3 0.13523 0.00156 117(g),122(g),118(v),123(g) 124(g),73(g),65(g),76(g) 122. BD*( 1)Al 2 -Br 4 0.13523 0.00156 117(v),121(g),118(g),123(g) 124(g),77(g),65(g),80(g) 123. BD*( 1)Al 2 -Cl 5 0.08077 0.10363 124. BD*( 1)Al 2 -Cl 6 0.08078 0.10363 ------------------------------- Total Lewis 162.95515 ( 99.3629%) Valence non-Lewis 0.86401 ( 0.5268%) Rydberg non-Lewis 0.18084 ( 0.1103%) ------------------------------- Total unit 1 164.00000 (100.0000%) Charge unit 1 0.00000 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. 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 --- -5.1634 -5.0501 -3.1849 0.0022 0.0028 0.0041 Low frequencies --- 14.8310 63.2729 86.0759 Diagonal vibrational polarizability: 47.7479848 102.8284168 75.4900857 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 A1 A2 B1 Frequencies -- 14.8310 63.2729 86.0754 Red. masses -- 41.0119 34.9689 47.7809 Frc consts -- 0.0053 0.0825 0.2086 IR Inten -- 0.3440 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 2 13 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 35 0.00 0.00 0.26 0.00 0.00 0.00 0.00 0.00 0.38 4 35 0.00 0.00 0.26 0.00 0.00 0.00 0.00 0.00 -0.38 5 17 0.00 0.37 -0.27 0.50 0.00 0.00 0.42 0.00 0.00 6 17 0.00 -0.37 -0.27 -0.50 0.00 0.00 -0.42 0.00 0.00 7 17 0.00 -0.37 -0.27 -0.50 0.00 0.00 0.42 0.00 0.00 8 17 0.00 0.37 -0.27 0.50 0.00 0.00 -0.42 0.00 0.00 4 5 6 A1 B1 B2 Frequencies -- 86.8573 107.5766 111.0656 Red. masses -- 36.1703 44.4388 32.7369 Frc consts -- 0.1608 0.3030 0.2379 IR Inten -- 0.0000 4.5743 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 -0.20 0.00 0.14 0.00 0.00 0.00 0.00 -0.37 2 13 0.00 0.20 0.00 0.14 0.00 0.00 0.00 0.00 0.37 3 35 -0.15 0.00 0.00 0.33 0.00 0.00 0.00 0.00 0.00 4 35 0.15 0.00 0.00 0.33 0.00 0.00 0.00 0.00 0.00 5 17 0.00 0.45 -0.13 -0.43 0.00 0.00 0.00 0.39 0.17 6 17 0.00 0.45 0.13 -0.43 0.00 0.00 0.00 -0.39 0.17 7 17 0.00 -0.45 -0.13 -0.43 0.00 0.00 0.00 0.39 -0.17 8 17 0.00 -0.45 0.13 -0.43 0.00 0.00 0.00 -0.39 -0.17 7 8 9 B2 A2 A1 Frequencies -- 125.6568 134.8747 138.3625 Red. masses -- 40.8812 47.1330 39.3301 Frc consts -- 0.3803 0.5052 0.4436 IR Inten -- 8.1425 0.0000 7.0417 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.14 0.00 0.30 0.00 0.00 0.00 0.00 -0.34 2 13 0.00 0.14 0.00 -0.30 0.00 0.00 0.00 0.00 -0.34 3 35 0.00 0.27 0.00 0.00 0.39 0.00 0.00 0.00 0.27 4 35 0.00 0.27 0.00 0.00 -0.39 0.00 0.00 0.00 0.27 5 17 0.00 -0.35 0.28 0.36 0.00 0.00 0.00 -0.36 -0.17 6 17 0.00 -0.35 -0.28 0.36 0.00 0.00 0.00 0.36 -0.17 7 17 0.00 -0.35 -0.28 -0.36 0.00 0.00 0.00 0.36 -0.17 8 17 0.00 -0.35 0.28 -0.36 0.00 0.00 0.00 -0.36 -0.17 10 11 12 A1 A2 B2 Frequencies -- 162.6567 196.8956 240.9993 Red. masses -- 53.6501 30.8915 36.9963 Frc consts -- 0.8363 0.7056 1.2660 IR Inten -- 0.0000 0.0000 99.7718 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.29 0.00 0.68 0.00 0.00 0.00 0.47 0.00 2 13 0.00 -0.29 0.00 -0.68 0.00 0.00 0.00 0.47 0.00 3 35 0.48 0.00 0.00 0.00 -0.19 0.00 0.00 -0.25 0.00 4 35 -0.48 0.00 0.00 0.00 0.19 0.00 0.00 -0.25 0.00 5 17 0.00 0.15 -0.27 0.02 0.00 0.00 0.00 0.10 0.31 6 17 0.00 0.15 0.27 0.02 0.00 0.00 0.00 0.10 -0.31 7 17 0.00 -0.15 -0.27 -0.02 0.00 0.00 0.00 0.10 -0.31 8 17 0.00 -0.15 0.27 -0.02 0.00 0.00 0.00 0.10 0.31 13 14 15 A1 B1 B2 Frequencies -- 246.7472 341.3085 467.2284 Red. masses -- 36.5224 30.2303 30.5919 Frc consts -- 1.3101 2.0748 3.9347 IR Inten -- 0.0000 160.6431 346.5604 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 -0.45 0.00 0.68 0.00 0.00 0.00 0.53 0.00 2 13 0.00 0.45 0.00 0.68 0.00 0.00 0.00 0.53 0.00 3 35 0.23 0.00 0.00 -0.17 0.00 0.00 0.00 -0.03 0.00 4 35 -0.23 0.00 0.00 -0.17 0.00 0.00 0.00 -0.03 0.00 5 17 0.00 0.11 0.34 -0.07 0.00 0.00 0.00 -0.17 -0.28 6 17 0.00 0.11 -0.34 -0.07 0.00 0.00 0.00 -0.17 0.28 7 17 0.00 -0.11 0.34 -0.07 0.00 0.00 0.00 -0.17 0.28 8 17 0.00 -0.11 -0.34 -0.07 0.00 0.00 0.00 -0.17 -0.28 16 17 18 A1 B2 A1 Frequencies -- 493.9096 608.1227 616.3361 Red. masses -- 30.0655 29.1543 29.0950 Frc consts -- 4.3213 6.3524 6.5118 IR Inten -- 0.0000 0.0000 331.8067 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.56 0.00 0.00 0.00 0.60 0.00 0.00 0.61 2 13 0.00 -0.56 0.00 0.00 0.00 -0.60 0.00 0.00 0.61 3 35 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 4 35 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 5 17 0.00 0.16 0.26 0.00 0.12 0.23 0.00 -0.12 -0.23 6 17 0.00 0.16 -0.26 0.00 -0.12 0.23 0.00 0.12 -0.23 7 17 0.00 -0.16 0.26 0.00 0.12 -0.23 0.00 0.12 -0.23 8 17 0.00 -0.16 -0.26 0.00 -0.12 -0.23 0.00 -0.12 -0.23 ------------------- - 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 -- 3469.688236033.360076161.80057 X 0.00000 1.00000 0.00000 Y 1.00000 0.00000 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) 0.02496 0.01436 0.01406 Rotational constants (GHZ): 0.52015 0.29913 0.29289 Zero-point vibrational energy 25377.4 (Joules/Mol) 6.06535 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 21.34 91.04 123.84 124.97 154.78 (Kelvin) 159.80 180.79 194.05 199.07 234.03 283.29 346.74 355.01 491.07 672.24 710.62 874.95 886.77 Zero-point correction= 0.009666 (Hartree/Particle) Thermal correction to Energy= 0.022526 Thermal correction to Enthalpy= 0.023470 Thermal correction to Gibbs Free Energy= -0.034191 Sum of electronic and zero-point Energies= -2352.396642 Sum of electronic and thermal Energies= -2352.383782 Sum of electronic and thermal Enthalpies= -2352.382838 Sum of electronic and thermal Free Energies= -2352.440499 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.135 36.951 121.357 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 31.845 Vibrational 12.358 30.989 46.046 Vibration 1 0.593 1.986 7.228 Vibration 2 0.597 1.972 4.352 Vibration 3 0.601 1.959 3.747 Vibration 4 0.601 1.958 3.730 Vibration 5 0.606 1.943 3.312 Vibration 6 0.607 1.940 3.250 Vibration 7 0.611 1.927 3.011 Vibration 8 0.613 1.919 2.875 Vibration 9 0.614 1.915 2.826 Vibration 10 0.623 1.888 2.519 Vibration 11 0.636 1.844 2.162 Vibration 12 0.658 1.778 1.795 Vibration 13 0.661 1.768 1.754 Vibration 14 0.721 1.593 1.206 Vibration 15 0.825 1.323 0.745 Vibration 16 0.850 1.264 0.674 Vibration 17 0.967 1.015 0.436 Vibration 18 0.976 0.997 0.422 Q Log10(Q) Ln(Q) Total Bot 0.532835D+16 15.726593 36.211818 Total V=0 0.148773D+21 20.172523 46.448950 Vib (Bot) 0.101118D+02 1.004830 2.313706 Vib (Bot) 1 0.139694D+02 1.145178 2.636870 Vib (Bot) 2 0.326241D+01 0.513538 1.182466 Vib (Bot) 3 0.239026D+01 0.378445 0.871402 Vib (Bot) 4 0.236843D+01 0.374461 0.862228 Vib (Bot) 5 0.190484D+01 0.279858 0.644398 Vib (Bot) 6 0.184364D+01 0.265677 0.611743 Vib (Bot) 7 0.162414D+01 0.210623 0.484976 Vib (Bot) 8 0.150964D+01 0.178873 0.411869 Vib (Bot) 9 0.147023D+01 0.167386 0.385421 Vib (Bot) 10 0.124187D+01 0.094078 0.216622 Vib (Bot) 11 0.101389D+01 0.005991 0.013794 Vib (Bot) 12 0.813245D+00 -0.089779 -0.206723 Vib (Bot) 13 0.792191D+00 -0.101170 -0.232953 Vib (Bot) 14 0.543588D+00 -0.264730 -0.609563 Vib (Bot) 15 0.361852D+00 -0.441469 -1.016520 Vib (Bot) 16 0.334554D+00 -0.475534 -1.094957 Vib (Bot) 17 0.243489D+00 -0.613521 -1.412685 Vib (Bot) 18 0.238191D+00 -0.623074 -1.434682 Vib (V=0) 0.282332D+06 5.450760 12.550839 Vib (V=0) 1 0.144784D+02 1.160719 2.672655 Vib (V=0) 2 0.380050D+01 0.579841 1.335133 Vib (V=0) 3 0.294200D+01 0.468642 1.079088 Vib (V=0) 4 0.292063D+01 0.465477 1.071801 Vib (V=0) 5 0.246937D+01 0.392586 0.903963 Vib (V=0) 6 0.241024D+01 0.382060 0.879726 Vib (V=0) 7 0.219936D+01 0.342296 0.788166 Vib (V=0) 8 0.209028D+01 0.320205 0.737300 Vib (V=0) 9 0.205293D+01 0.312374 0.719267 Vib (V=0) 10 0.183875D+01 0.264523 0.609086 Vib (V=0) 11 0.163047D+01 0.212314 0.488871 Vib (V=0) 12 0.145466D+01 0.162760 0.374769 Vib (V=0) 13 0.143679D+01 0.157392 0.362408 Vib (V=0) 14 0.123857D+01 0.092921 0.213959 Vib (V=0) 15 0.111720D+01 0.048131 0.110826 Vib (V=0) 16 0.110160D+01 0.042025 0.096766 Vib (V=0) 17 0.105614D+01 0.023720 0.054617 Vib (V=0) 18 0.105384D+01 0.022773 0.052437 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.203280D+07 6.308095 14.524926 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 -0.000000275 -0.000000774 2 13 0.000000000 0.000000275 -0.000000774 3 35 0.000001852 0.000000000 0.000000115 4 35 -0.000001852 0.000000000 0.000000115 5 17 0.000000000 -0.000000712 0.000001298 6 17 0.000000000 0.000000390 -0.000000640 7 17 0.000000000 0.000000712 0.000001298 8 17 0.000000000 -0.000000390 -0.000000640 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001852 RMS 0.000000757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. 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 --- 0.00036 0.00530 0.01025 0.01524 0.01529 Eigenvalues --- 0.02030 0.02451 0.02861 0.03288 0.04715 Eigenvalues --- 0.06384 0.09879 0.11510 0.15673 0.25831 Eigenvalues --- 0.28453 0.41374 0.42351 Angle between quadratic step and forces= 78.83 degrees. ClnCor: largest displacement from symmetrization is 1.67D-11 for atom 8. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 5.42D-20 for atom 4. TrRot= 0.000000 0.000000 -0.000066 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 -3.27576 0.00000 0.00000 0.00002 0.00002 -3.27574 Z1 0.00009 0.00000 0.00000 0.00011 0.00004 0.00014 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 3.27576 0.00000 0.00000 -0.00002 -0.00002 3.27574 Z2 0.00009 0.00000 0.00000 0.00011 0.00004 0.00014 X3 3.37613 0.00000 0.00000 0.00003 0.00003 3.37616 Y3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z3 -0.00050 0.00000 0.00000 0.00070 0.00063 0.00014 X4 -3.37613 0.00000 0.00000 -0.00003 -0.00003 -3.37616 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 -0.00050 0.00000 0.00000 0.00070 0.00063 0.00014 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 5.20168 0.00000 0.00000 -0.00069 -0.00069 5.20099 Z5 -3.45549 0.00000 0.00000 -0.00026 -0.00032 -3.45581 X6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y6 5.20031 0.00000 0.00000 0.00068 0.00068 5.20099 Z6 3.45643 0.00000 0.00000 -0.00028 -0.00035 3.45608 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 -5.20168 0.00000 0.00000 0.00069 0.00069 -5.20099 Z7 -3.45549 0.00000 0.00000 -0.00026 -0.00032 -3.45581 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 -5.20031 0.00000 0.00000 -0.00068 -0.00068 -5.20099 Z8 3.45643 0.00000 0.00000 -0.00028 -0.00035 3.45608 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000686 0.001800 YES RMS Displacement 0.000361 0.001200 YES Predicted change in Energy=-6.383451D-10 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-036|Freq|RB3LYP|Gen|Al2Br2Cl4|YJ2117|03 -May-2019|0||# freq b3lyp/gen pop=(nbo,full) geom=connectivity gfinput pseudo=read||al_gen_opt_freq||0,1|Al,0.,-1.733455,0.00005|Al,0.,1.733 455,0.00005|Br,1.786572,0.,-0.000262|Br,-1.786572,0.,-0.000262|Cl,0.,2 .752611,-1.828564|Cl,0.,2.751887,1.829066|Cl,0.,-2.752611,-1.828564|Cl ,0.,-2.751887,1.829066||Version=EM64W-G09RevD.01|State=1-A1|HF=-2352.4 06308|RMSD=4.507e-009|RMSF=7.567e-007|ZeroPoint=0.0096658|Thermal=0.02 2526|Dipole=0.,0.,-0.0002158|DipoleDeriv=1.3912269,0.,0.,0.,2.2635927, 0.0000229,0.,-0.0000486,1.8894588,1.3912269,0.,0.,0.,2.2635927,-0.0000 229,0.,0.0000486,1.8894588,-0.7370581,0.,0.0000752,0.,-1.0009497,0.,0. 0000827,0.,-0.2779632,-0.7370581,0.,-0.0000752,0.,-1.0009497,0.,-0.000 0827,0.,-0.2779632,-0.3270825,0.,0.,0.,-0.6314367,0.2488652,0.,0.36694 2,-0.8056491,-0.3270864,0.,0.,0.,-0.6312063,-0.2487477,0.,-0.3668756,- 0.8058465,-0.3270825,0.,0.,0.,-0.6314367,-0.2488652,0.,-0.366942,-0.80 56491,-0.3270864,0.,0.,0.,-0.6312063,0.2487477,0.,0.3668756,-0.8058465 |Polar=90.4367002,0.,125.3652584,0.,0.,105.3784269|PG=C02V [SGV(Al2Cl4 ),SGV'(Br2)]|NImag=0||0.06599044,0.,0.14501977,0.,0.00002583,0.2625796 8,0.03220222,0.,0.,0.06599044,0.,-0.01548713,0.00000184,0.,0.14501977, 0.,-0.00000184,0.00521375,0.,-0.00002583,0.26257968,-0.03549238,-0.018 97480,0.00000470,-0.03549238,0.01897480,0.00000470,0.08440058,-0.00967 355,-0.02298903,0.00000245,0.00967355,-0.02298903,-0.00000245,0.,0.056 71169,0.00000503,0.00000330,-0.00764481,0.00000503,-0.00000330,-0.0076 4481,-0.00001203,0.,0.01366515,-0.03549238,0.01897480,-0.00000470,-0.0 3549238,-0.01897480,-0.00000470,-0.01643234,0.,-0.00000056,0.08440058, 0.00967355,-0.02298903,0.00000245,-0.00967355,-0.02298903,-0.00000245, 0.,0.00649953,0.,0.,0.05671169,-0.00000503,0.00000330,-0.00764481,-0.0 0000503,-0.00000330,-0.00764481,0.00000056,0.,0.00297347,0.00001203,0. ,0.01366515,-0.00464028,0.,0.,-0.00896439,0.,0.,0.00075440,0.00511075, -0.00261096,0.00075440,-0.00511075,0.00261096,0.00793777,0.,0.00274452 ,-0.00000109,0.,-0.04454666,0.06409552,0.00224883,-0.00430955,0.003729 53,-0.00224883,-0.00430955,0.00372953,0.,0.04935057,0.,-0.00221983,-0. 00136189,0.,0.06139895,-0.12486391,-0.00068262,0.00349440,-0.00033617, 0.00068262,0.00349440,-0.00033617,0.,-0.06942664,0.13376379,-0.0046399 1,0.,0.,-0.00896332,0.,0.,0.00075385,0.00511020,0.00261222,0.00075385, -0.00511020,-0.00261222,0.00277193,0.,0.,0.00793753,0.,0.00274394,0.00 000059,0.,-0.04449639,-0.06406346,0.00224924,-0.00430702,-0.00373077,- 0.00224924,-0.00430702,-0.00373077,0.,0.00240186,0.00213402,0.,0.04929 557,0.,0.00222145,-0.00136379,0.,-0.06136676,-0.12491421,0.00068365,-0 .00349635,-0.00033832,-0.00068365,-0.00349635,-0.00033832,0.,-0.002129 90,-0.00770801,0.,0.06939303,0.13381930,-0.00896439,0.,0.,-0.00464028, 0.,0.,0.00075440,-0.00511075,-0.00261096,0.00075440,0.00511075,0.00261 096,0.00062699,0.,0.,0.00075917,0.,0.,0.00793777,0.,-0.04454666,-0.064 09552,0.,0.00274452,0.00000109,-0.00224883,-0.00430955,-0.00372953,0.0 0224883,-0.00430955,-0.00372953,0.,-0.00068379,0.00056108,0.,-0.000647 40,-0.00056413,0.,0.04935057,0.,-0.06139895,-0.12486391,0.,0.00221983, -0.00136189,-0.00068262,-0.00349440,-0.00033617,0.00068262,-0.00349440 ,-0.00033617,0.,-0.00056108,0.00098866,0.,-0.00056362,-0.00014629,0.,0 .06942664,0.13376379,-0.00896332,0.,0.,-0.00463991,0.,0.,0.00075385,-0 .00511020,0.00261222,0.00075385,0.00511020,-0.00261222,0.00075917,0.,0 .,0.00062689,0.,0.,0.00277193,0.,0.,0.00793753,0.,-0.04449639,0.064063 46,0.,0.00274394,-0.00000059,-0.00224924,-0.00430702,0.00373077,0.0022 4924,-0.00430702,0.00373077,0.,-0.00064740,0.00056362,0.,-0.00068354,- 0.00056099,0.,0.00240186,-0.00213402,0.,0.04929557,0.,0.06136676,-0.12 491421,0.,-0.00222145,-0.00136379,0.00068365,0.00349635,-0.00033832,-0 .00068365,0.00349635,-0.00033832,0.,0.00056413,-0.00014629,0.,0.000560 99,0.00098964,0.,0.00212990,-0.00770801,0.,-0.06939303,0.13381930||0., 0.00000027,0.00000077,0.,-0.00000027,0.00000077,-0.00000185,0.,-0.0000 0012,0.00000185,0.,-0.00000012,0.,0.00000071,-0.00000130,0.,-0.0000003 9,0.00000064,0.,-0.00000071,-0.00000130,0.,0.00000039,0.00000064|||@ MOM AND DAD WENT TO ALPHA CENTAURI AND ALL I GOT WAS THIS DUMB T-SHIRT. Job cpu time: 0 days 0 hours 0 minutes 50.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri May 03 15:21:12 2019.